##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2008-09-24
_journal_date_accepted     2008-10-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     11
_journal_page_first     m1427
_journal_page_last     m1428
_journal_paper_category     QM
_journal_coeditor_code     HY2157
_publ_contact_author_name     'Jian-Fang Ma'
_publ_contact_author_address
;
Department of Chemistry
Northeast Normal University
Changchun 130024
People's Republic of China
;
_publ_contact_author_email     majf247nenu@yahoo.com.cn
_publ_contact_author_fax     +86-431-85098620
_publ_contact_author_phone     +86-431-85098620
_publ_section_title
;\
(Benzene-1,3-dicarboxylato-κ²O¹,O^1'^)(1,12,15,26-tetraaza-\
5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-\
κ⁴N¹,N¹²,N¹⁵,N²⁶)cadmium(II)
benzene-1,3-dicarboxylic acid solvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Zhi-Fang Jia'
;
Department of Chemistry
Northeast Normal University
Changchun 130024
People's Republic of China
;
    'Jian-Fang Ma'
;
Department of Chemistry
Northeast Normal University
Changchun 130024
People's Republic of China
;
    'Lai-Ping Zhang'
;
Department of Chemistry
Northeast Normal University
Changchun 130024
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
(Benzene-1,3-dicarboxylato-κ²O¹,O^1'^)(1,12,15,26-tetraaza-
5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-
κ⁴N¹,N¹²,N¹⁵,N²⁶)cadmium(II)
benzene-1,3-dicarboxylic acid solvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C44 H48 Cd N4 O8 , C8 H6 O4'
_chemical_formula_sum     'C52 H54 Cd N4 O12'
_chemical_formula_iupac     '[Cd (C8 H4 O4) (C36 H44 N4 O4)] , C8 H6 O4'
_chemical_formula_weight     1039.39
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     12.912(3)
_cell_length_b     23.330(5)
_cell_length_c     16.086(3)
_cell_angle_alpha     90.00
_cell_angle_beta     103.37(3)
_cell_angle_gamma     90.00
_cell_volume     4714.4(18)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     10582
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.29
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     1.464
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2152
_exptl_absorpt_coefficient_mu     0.533
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.842
_exptl_absorpt_correction_T_max     0.913
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     '18 kW rotation anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     43452
_diffrn_reflns_av_R_equivalents     0.1576
_diffrn_reflns_av_sigmaI/netI     0.1395
_diffrn_reflns_theta_min     3.08
_diffrn_reflns_theta_max     27.45
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -30
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
The crystal quality is not fine and weakly diffracting, so that the value of
R(int) is greater than 0.15.
;
_reflns_number_total     10582
_reflns_number_gt     4951
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1909
_refine_ls_R_factor_gt     0.0846
_refine_ls_wR_factor_gt     0.1485
_refine_ls_wR_factor_ref     0.1853
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.033
_refine_ls_number_reflns     10582
_refine_ls_number_parameters     640
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0557P)²+6.3548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.682
_refine_diff_density_min     -0.709
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction     'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                     'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 0.82429(4) 0.70844(2) 0.68005(3) 0.04757(17) Uani d . 1 . .
    C C1 0.7605(6) 0.6571(3) 0.9444(4) 0.060(2) Uani d . 1 . .
    C C2 0.6668(8) 0.6673(4) 0.9702(6) 0.090(3) Uani d . 1 . .
    H H2 0.6228 0.6975 0.9463 0.108 Uiso calc R 1 . .
    C C3 0.6387(9) 0.6330(7) 1.0308(7) 0.126(5) Uani d . 1 . .
    H H3 0.5769 0.6406 1.0492 0.151 Uiso calc R 1 . .
    C C4 0.7012(12) 0.5884(6) 1.0634(6) 0.122(5) Uani d . 1 . .
    H H4 0.6794 0.5639 1.1016 0.147 Uiso calc R 1 . .
    C C5 0.7954(11) 0.5784(5) 1.0419(6) 0.109(4) Uani d . 1 . .
    H H5 0.8402 0.5490 1.0675 0.131 Uiso calc R 1 . .
    C C6 0.8223(8) 0.6133(4) 0.9807(5) 0.074(2) Uani d . 1 . .
    C C7 1.0047(8) 0.5921(5) 1.0100(6) 0.116(4) Uani d D 1 . .
    H H7A 0.9959 0.5561 1.0378 0.140 Uiso calc R 1 . .
    H H7B 1.0177 0.6217 1.0535 0.140 Uiso calc R 1 . .
    C C8 1.1002(8) 0.5876(5) 0.9714(7) 0.116(4) Uani d D 1 . .
    H H8A 1.1646 0.5853 1.0165 0.140 Uiso calc R 1 . .
    H H8B 1.0951 0.5532 0.9370 0.140 Uiso calc R 1 . .
    C C9 1.1934(7) 0.6434(4) 0.8896(6) 0.088(3) Uani d . 1 . .
    C C10 1.2900(8) 0.6155(5) 0.9199(6) 0.115(4) Uani d . 1 . .
    H H10 1.2977 0.5887 0.9636 0.138 Uiso calc R 1 . .
    C C11 1.3740(9) 0.6284(6) 0.8837(9) 0.125(5) Uani d . 1 . .
    H H11 1.4389 0.6099 0.9030 0.150 Uiso calc R 1 . .
    C C12 1.3626(8) 0.6679(5) 0.8201(9) 0.118(4) Uani d . 1 . .
    H H12 1.4198 0.6770 0.7964 0.142 Uiso calc R 1 . .
    C C13 1.2657(7) 0.6944(4) 0.7910(6) 0.090(3) Uani d . 1 . .
    H H13 1.2587 0.7213 0.7474 0.108 Uiso calc R 1 . .
    C C14 1.1804(6) 0.6827(3) 0.8234(5) 0.068(2) Uani d . 1 . .
    C C15 1.0722(5) 0.7088(3) 0.7890(4) 0.0609(18) Uani d . 1 . .
    H H15A 1.0460 0.7242 0.8363 0.073 Uiso calc R 1 . .
    H H15B 1.0793 0.7405 0.7516 0.073 Uiso calc R 1 . .
    C C16 1.0233(7) 0.6366(4) 0.6768(5) 0.112(4) Uani d D 1 . .
    H H16A 0.9934 0.5984 0.6763 0.134 Uiso calc R 1 . .
    H H16B 1.1002 0.6326 0.6917 0.134 Uiso calc R 1 . .
    C C17 0.9913(7) 0.6604(5) 0.5876(5) 0.109(4) Uani d D 1 . .
    H H17A 1.0314 0.6952 0.5845 0.131 Uiso calc R 1 . .
    H H17B 1.0097 0.6329 0.5480 0.131 Uiso calc R 1 . .
    C C18 0.8618(6) 0.7140(3) 0.4908(4) 0.0618(19) Uani d . 1 . .
    H H18A 0.9104 0.7459 0.5070 0.074 Uiso calc R 1 . .
    H H18B 0.7899 0.7289 0.4809 0.074 Uiso calc R 1 . .
    C C19 0.8784(6) 0.6886(3) 0.4090(4) 0.060(2) Uani d . 1 . .
    C C20 0.9703(7) 0.6970(4) 0.3810(5) 0.078(2) Uani d . 1 . .
    H H20 1.0252 0.7175 0.4161 0.094 Uiso calc R 1 . .
    C C21 0.9863(8) 0.6769(4) 0.3043(6) 0.088(3) Uani d . 1 . .
    H H21 1.0501 0.6830 0.2882 0.106 Uiso calc R 1 . .
    C C22 0.9040(9) 0.6474(4) 0.2527(5) 0.089(3) Uani d . 1 . .
    H H22 0.9115 0.6337 0.2001 0.107 Uiso calc R 1 . .
    C C23 0.8087(8) 0.6377(4) 0.2782(5) 0.079(3) Uani d . 1 . .
    H H23 0.7531 0.6180 0.2426 0.095 Uiso calc R 1 . .
    C C24 0.7984(6) 0.6576(3) 0.3560(4) 0.061(2) Uani d . 1 . .
    C C25 0.6174(6) 0.6254(3) 0.3339(5) 0.069(2) Uani d . 1 . .
    H H25A 0.6326 0.5885 0.3115 0.083 Uiso calc R 1 . .
    H H25B 0.5930 0.6513 0.2862 0.083 Uiso calc R 1 . .
    C C26 0.5341(6) 0.6190(3) 0.3835(5) 0.071(2) Uani d . 1 . .
    H H26A 0.4684 0.6056 0.3463 0.085 Uiso calc R 1 . .
    H H26B 0.5567 0.5910 0.4286 0.085 Uiso calc R 1 . .
    C C27 0.4366(6) 0.6752(3) 0.4613(5) 0.062(2) Uani d . 1 . .
    C C28 0.3364(6) 0.6499(3) 0.4314(5) 0.071(2) Uani d . 1 . .
    H H28 0.3222 0.6279 0.3819 0.086 Uiso calc R 1 . .
    C C29 0.2600(6) 0.6585(4) 0.4766(7) 0.088(3) Uani d . 1 . .
    H H29 0.1943 0.6406 0.4583 0.105 Uiso calc R 1 . .
    C C30 0.2770(7) 0.6917(4) 0.5464(7) 0.095(3) Uani d . 1 . .
    H H30 0.2229 0.6979 0.5747 0.115 Uiso calc R 1 . .
    C C31 0.3760(7) 0.7167(4) 0.5760(5) 0.080(3) Uani d . 1 . .
    H H31 0.3876 0.7399 0.6242 0.096 Uiso calc R 1 . .
    C C32 0.4574(6) 0.7078(3) 0.5354(4) 0.0611(19) Uani d . 1 . .
    C C33 0.5690(5) 0.7290(3) 0.5729(4) 0.061(2) Uani d . 1 . .
    H H33A 0.5943 0.7499 0.5293 0.073 Uiso calc R 1 . .
    H H33B 0.5674 0.7554 0.6191 0.073 Uiso calc R 1 . .
    C C34 0.6087(6) 0.6435(3) 0.6662(4) 0.064(2) Uani d . 1 . .
    H H34A 0.6400 0.6059 0.6645 0.077 Uiso calc R 1 . .
    H H34B 0.5319 0.6394 0.6492 0.077 Uiso calc R 1 . .
    C C35 0.6395(5) 0.6666(3) 0.7562(4) 0.0595(19) Uani d . 1 . .
    H H35A 0.6105 0.7049 0.7574 0.071 Uiso calc R 1 . .
    H H35B 0.6090 0.6425 0.7934 0.071 Uiso calc R 1 . .
    C C36 0.7893(6) 0.6938(3) 0.8745(4) 0.060(2) Uani d . 1 . .
    H H36A 0.7562 0.7311 0.8744 0.072 Uiso calc R 1 . .
    H H36B 0.8658 0.6995 0.8878 0.072 Uiso calc R 1 . .
    C C38 0.7114(7) 0.5151(4) 0.5534(5) 0.071(2) Uani d . 1 . .
    C C39 0.7151(6) 0.4983(3) 0.4656(5) 0.0593(19) Uani d . 1 . .
    C C40 0.6242(6) 0.4738(3) 0.4124(5) 0.072(2) Uani d . 1 . .
    H H40 0.5629 0.4677 0.4322 0.086 Uiso calc R 1 . .
    C C41 0.6280(8) 0.4590(4) 0.3298(5) 0.086(3) Uani d . 1 . .
    H H41 0.5688 0.4422 0.2941 0.104 Uiso calc R 1 . .
    C C42 0.7189(8) 0.4687(3) 0.2990(6) 0.081(2) Uani d . 1 . .
    H H42 0.7195 0.4590 0.2430 0.097 Uiso calc R 1 . .
    C C43 0.8081(6) 0.4928(3) 0.3516(5) 0.067(2) Uani d D 1 . .
    C C44 0.8058(6) 0.5070(3) 0.4330(5) 0.065(2) Uani d . 1 . .
    H H44 0.8662 0.5230 0.4683 0.078 Uiso calc R 1 . .
    C C45 0.9072(7) 0.5032(4) 0.3212(7) 0.078(2) Uani d D 1 . .
    C C46 0.6529(6) 1.0083(3) 0.7105(5) 0.066(2) Uani d . 1 . .
    C C47 0.7441(6) 0.9768(3) 0.6899(4) 0.0484(16) Uani d . 1 . .
    C C48 0.7501(6) 0.9177(3) 0.6919(4) 0.0528(17) Uani d . 1 . .
    H H48 0.6959 0.8967 0.7069 0.063 Uiso calc R 1 . .
    C C49 0.8341(6) 0.8891(3) 0.6723(4) 0.058(2) Uani d . 1 . .
    C C50 0.9124(6) 0.9191(3) 0.6491(4) 0.063(2) Uani d . 1 . .
    H H50 0.9692 0.8996 0.6357 0.075 Uiso calc R 1 . .
    C C51 0.9097(7) 0.9778(3) 0.6448(5) 0.073(2) Uani d . 1 . .
    H H51 0.9634 0.9981 0.6281 0.088 Uiso calc R 1 . .
    C C52 0.8253(6) 1.0064(3) 0.6661(4) 0.067(2) Uani d . 1 . .
    H H52 0.8233 1.0462 0.6642 0.080 Uiso calc R 1 . .
    C C53 0.8379(8) 0.8241(3) 0.6773(5) 0.065(2) Uani d . 1 . .
    O O1 0.5169(4) 0.6717(2) 0.4188(3) 0.0736(15) Uani d . 1 . .
    O O2 0.7106(4) 0.6477(2) 0.3893(3) 0.0721(15) Uani d . 1 . .
    O O3 0.9132(6) 0.6043(3) 0.9519(4) 0.114(2) Uani d . 1 . .
    O O4 1.1044(6) 0.6339(3) 0.9226(4) 0.117(2) Uani d . 1 . .
    O O6 0.9880(5) 0.5205(3) 0.3692(5) 0.108(2) Uani d . 1 . .
    O O7 0.6451(5) 0.4982(3) 0.5886(4) 0.105(2) Uani d . 1 . .
    O O9 0.6665(4) 1.0564(2) 0.7453(3) 0.0647(13) Uani d . 1 . .
    O O10 0.5626(5) 0.9828(3) 0.6893(4) 0.100(2) Uani d . 1 . .
    O O11 0.7628(5) 0.7989(2) 0.6994(4) 0.0899(19) Uani d . 1 . .
    O O12 0.9136(5) 0.7986(2) 0.6586(4) 0.0844(17) Uani d . 1 . .
    N N1 0.6446(5) 0.6817(3) 0.6058(4) 0.0567(16) Uani d D 1 . .
    H H1N 0.654(6) 0.660(3) 0.566(3) 0.068 Uiso d D 1 . .
    N N2 0.7561(4) 0.6687(2) 0.7885(3) 0.0499(14) Uani d D 1 . .
    H H2N 0.776(5) 0.6348(12) 0.789(4) 0.060 Uiso d D 1 . .
    N N3 0.8784(5) 0.6731(3) 0.5614(4) 0.0558(15) Uani d D 1 . .
    H H3N 0.843(5) 0.6439(19) 0.547(4) 0.067 Uiso d D 1 . .
    N N4 0.9934(5) 0.6679(3) 0.7413(4) 0.0573(16) Uani d D 1 . .
    H H4N 0.981(6) 0.649(3) 0.783(3) 0.069 Uiso d D 1 . .
    O O5 0.8952(6) 0.4924(3) 0.2400(5) 0.108(2) Uani d D 1 . .
    H H5O 0.953(5) 0.503(5) 0.228(7) 0.162 Uiso d D 1 . .
    O O8 0.7893(5) 0.5506(3) 0.5885(3) 0.0796(16) Uani d D 1 . .
    H H8O 0.795(7) 0.549(4) 0.6431(17) 0.119 Uiso d D 1 . .
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cd1 N1 . 2.433(6) y
    Cd1 N2 . 2.321(6) y
    Cd1 N3 . 2.329(6) y
    Cd1 N4 . 2.374(6) y
    Cd1 O11 . 2.302(6) y
    Cd1 O12 . 2.462(6) y
    Cd1 C53 . 2.706(8) ?
    C1 C6 . 1.344(10) ?
    C1 C2 . 1.388(11) ?
    C1 C36 . 1.526(10) ?
    C2 C3 . 1.373(13) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.346(16) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.360(15) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.383(13) ?
    C5 H5 . 0.9300 ?
    C6 O3 . 1.375(10) ?
    C7 O3 . 1.357(10) ?
    C7 C8 . 1.507(8) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 O4 . 1.343(11) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C14 . 1.385(12) ?
    C9 O4 . 1.391(11) ?
    C9 C10 . 1.392(12) ?
    C10 C11 . 1.376(15) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.361(16) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.376(13) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.351(11) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.507(10) ?
    C15 N4 . 1.475(9) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 N4 . 1.394(10) ?
    C16 C17 . 1.506(8) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C17 N3 . 1.452(10) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 N3 . 1.461(8) ?
    C18 C19 . 1.503(10) ?
    C18 H18A . 0.9700 ?
    C18 H18B . 0.9700 ?
    C19 C20 . 1.376(10) ?
    C19 C24 . 1.382(10) ?
    C20 C21 . 1.379(11) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.372(12) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.402(12) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.371(10) ?
    C23 H23 . 0.9300 ?
    C24 O2 . 1.380(9) ?
    C25 O2 . 1.420(8) ?
    C25 C26 . 1.489(10) ?
    C25 H25A . 0.9700 ?
    C25 H25B . 0.9700 ?
    C26 O1 . 1.392(8) ?
    C26 H26A . 0.9700 ?
    C26 H26B . 0.9700 ?
    C27 O1 . 1.370(9) ?
    C27 C32 . 1.387(10) ?
    C27 C28 . 1.401(10) ?
    C28 C29 . 1.369(11) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.341(12) ?
    C29 H29 . 0.9300 ?
    C30 C31 . 1.384(12) ?
    C30 H30 . 0.9300 ?
    C31 C32 . 1.376(10) ?
    C31 H31 . 0.9300 ?
    C32 C33 . 1.510(9) ?
    C33 N1 . 1.487(8) ?
    C33 H33A . 0.9700 ?
    C33 H33B . 0.9700 ?
    C34 N1 . 1.471(9) ?
    C34 C35 . 1.509(9) ?
    C34 H34A . 0.9700 ?
    C34 H34B . 0.9700 ?
    C35 N2 . 1.475(8) ?
    C35 H35A . 0.9700 ?
    C35 H35B . 0.9700 ?
    C36 N2 . 1.471(8) ?
    C36 H36A . 0.9700 ?
    C36 H36B . 0.9700 ?
    C38 O7 . 1.197(9) ?
    C38 O8 . 1.325(9) ?
    C38 C39 . 1.478(10) ?
    C39 C44 . 1.403(10) ?
    C39 C40 . 1.404(10) ?
    C40 C41 . 1.386(10) ?
    C40 H40 . 0.9300 ?
    C41 C42 . 1.394(11) ?
    C41 H41 . 0.9300 ?
    C42 C43 . 1.380(10) ?
    C42 H42 . 0.9300 ?
    C43 C44 . 1.358(10) ?
    C43 C45 . 1.492(8) ?
    C44 H44 . 0.9300 ?
    C45 O6 . 1.214(10) ?
    C45 O5 . 1.304(11) ?
    C46 O9 . 1.246(8) ?
    C46 O10 . 1.283(9) ?
    C46 C47 . 1.490(10) ?
    C47 C52 . 1.381(9) ?
    C47 C48 . 1.382(9) ?
    C48 C49 . 1.370(10) ?
    C48 H48 . 0.9300 ?
    C49 C50 . 1.351(10) ?
    C49 C53 . 1.518(10) ?
    C50 C51 . 1.372(10) ?
    C50 H50 . 0.9300 ?
    C51 C52 . 1.385(10) ?
    C51 H51 . 0.9300 ?
    C52 H52 . 0.9300 ?
    C53 O12 . 1.239(9) ?
    C53 O11 . 1.253(10) ?
    N1 H1N . 0.85(6) ?
    N2 H2N . 0.83(2) ?
    N3 H3N . 0.82(5) ?
    N4 H4N . 0.85(6) ?
    O5 H5O . 0.85(8) ?
    O8 H8O . 0.87(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O11 Cd1 N2 . . 93.5(2) y
    O11 Cd1 N3 . . 127.9(2) y
    N2 Cd1 N3 . . 135.4(2) y
    O11 Cd1 N4 . . 128.5(2) y
    N2 Cd1 N4 . . 90.1(2) y
    N3 Cd1 N4 . . 77.1(2) y
    O11 Cd1 N1 . . 88.9(2) y
    N2 Cd1 N1 . . 77.4(2) y
    N3 Cd1 N1 . . 86.6(2) y
    N4 Cd1 N1 . . 141.5(2) y
    O11 Cd1 O12 . . 54.7(2) y
    N2 Cd1 O12 . . 135.87(19) y
    N3 Cd1 O12 . . 87.1(2) y
    N4 Cd1 O12 . . 89.0(2) y
    N1 Cd1 O12 . . 125.1(2) y
    C6 C1 C2 . . 118.1(9) ?
    C6 C1 C36 . . 121.7(8) ?
    C2 C1 C36 . . 120.1(7) ?
    C3 C2 C1 . . 120.2(10) ?
    C3 C2 H2 . . 119.9 ?
    C1 C2 H2 . . 119.9 ?
    C4 C3 C2 . . 119.6(12) ?
    C4 C3 H3 . . 120.2 ?
    C2 C3 H3 . . 120.2 ?
    C3 C4 C5 . . 121.7(12) ?
    C3 C4 H4 . . 119.2 ?
    C5 C4 H4 . . 119.2 ?
    C4 C5 C6 . . 117.8(11) ?
    C4 C5 H5 . . 121.1 ?
    C6 C5 H5 . . 121.1 ?
    C1 C6 O3 . . 115.9(8) ?
    C1 C6 C5 . . 122.4(10) ?
    O3 C6 C5 . . 121.7(9) ?
    O3 C7 C8 . . 113.3(8) ?
    O3 C7 H7A . . 108.9 ?
    C8 C7 H7A . . 108.9 ?
    O3 C7 H7B . . 108.9 ?
    C8 C7 H7B . . 108.9 ?
    H7A C7 H7B . . 107.7 ?
    O4 C8 C7 . . 109.5(8) ?
    O4 C8 H8A . . 109.8 ?
    C7 C8 H8A . . 109.8 ?
    O4 C8 H8B . . 109.8 ?
    C7 C8 H8B . . 109.8 ?
    H8A C8 H8B . . 108.2 ?
    C14 C9 O4 . . 115.9(8) ?
    C14 C9 C10 . . 121.2(11) ?
    O4 C9 C10 . . 123.0(10) ?
    C11 C10 C9 . . 118.7(12) ?
    C11 C10 H10 . . 120.7 ?
    C9 C10 H10 . . 120.7 ?
    C12 C11 C10 . . 120.5(11) ?
    C12 C11 H11 . . 119.7 ?
    C10 C11 H11 . . 119.7 ?
    C11 C12 C13 . . 119.4(12) ?
    C11 C12 H12 . . 120.3 ?
    C13 C12 H12 . . 120.3 ?
    C14 C13 C12 . . 122.4(11) ?
    C14 C13 H13 . . 118.8 ?
    C12 C13 H13 . . 118.8 ?
    C13 C14 C9 . . 117.8(8) ?
    C13 C14 C15 . . 123.1(8) ?
    C9 C14 C15 . . 119.1(8) ?
    N4 C15 C14 . . 113.5(6) ?
    N4 C15 H15A . . 108.9 ?
    C14 C15 H15A . . 108.9 ?
    N4 C15 H15B . . 108.9 ?
    C14 C15 H15B . . 108.9 ?
    H15A C15 H15B . . 107.7 ?
    N4 C16 C17 . . 117.0(7) ?
    N4 C16 H16A . . 108.1 ?
    C17 C16 H16A . . 108.1 ?
    N4 C16 H16B . . 108.1 ?
    C17 C16 H16B . . 108.1 ?
    H16A C16 H16B . . 107.3 ?
    N3 C17 C16 . . 112.8(7) ?
    N3 C17 H17A . . 109.0 ?
    C16 C17 H17A . . 109.0 ?
    N3 C17 H17B . . 109.0 ?
    C16 C17 H17B . . 109.0 ?
    H17A C17 H17B . . 107.8 ?
    N3 C18 C19 . . 113.5(6) ?
    N3 C18 H18A . . 108.9 ?
    C19 C18 H18A . . 108.9 ?
    N3 C18 H18B . . 108.9 ?
    C19 C18 H18B . . 108.9 ?
    H18A C18 H18B . . 107.7 ?
    C20 C19 C24 . . 116.8(7) ?
    C20 C19 C18 . . 122.7(7) ?
    C24 C19 C18 . . 120.5(7) ?
    C19 C20 C21 . . 124.3(8) ?
    C19 C20 H20 . . 117.8 ?
    C21 C20 H20 . . 117.8 ?
    C22 C21 C20 . . 117.1(9) ?
    C22 C21 H21 . . 121.4 ?
    C20 C21 H21 . . 121.4 ?
    C21 C22 C23 . . 120.9(8) ?
    C21 C22 H22 . . 119.6 ?
    C23 C22 H22 . . 119.6 ?
    C24 C23 C22 . . 119.3(8) ?
    C24 C23 H23 . . 120.3 ?
    C22 C23 H23 . . 120.3 ?
    C23 C24 O2 . . 124.0(7) ?
    C23 C24 C19 . . 121.6(8) ?
    O2 C24 C19 . . 114.4(7) ?
    O2 C25 C26 . . 108.2(6) ?
    O2 C25 H25A . . 110.1 ?
    C26 C25 H25A . . 110.1 ?
    O2 C25 H25B . . 110.1 ?
    C26 C25 H25B . . 110.1 ?
    H25A C25 H25B . . 108.4 ?
    O1 C26 C25 . . 109.5(7) ?
    O1 C26 H26A . . 109.8 ?
    C25 C26 H26A . . 109.8 ?
    O1 C26 H26B . . 109.8 ?
    C25 C26 H26B . . 109.8 ?
    H26A C26 H26B . . 108.2 ?
    O1 C27 C32 . . 116.3(7) ?
    O1 C27 C28 . . 123.2(7) ?
    C32 C27 C28 . . 120.4(8) ?
    C29 C28 C27 . . 118.5(8) ?
    C29 C28 H28 . . 120.7 ?
    C27 C28 H28 . . 120.7 ?
    C30 C29 C28 . . 122.0(9) ?
    C30 C29 H29 . . 119.0 ?
    C28 C29 H29 . . 119.0 ?
    C29 C30 C31 . . 119.4(9) ?
    C29 C30 H30 . . 120.3 ?
    C31 C30 H30 . . 120.3 ?
    C32 C31 C30 . . 121.3(8) ?
    C32 C31 H31 . . 119.3 ?
    C30 C31 H31 . . 119.3 ?
    C31 C32 C27 . . 118.2(7) ?
    C31 C32 C33 . . 121.7(7) ?
    C27 C32 C33 . . 120.0(7) ?
    N1 C33 C32 . . 112.7(6) ?
    N1 C33 H33A . . 109.0 ?
    C32 C33 H33A . . 109.0 ?
    N1 C33 H33B . . 109.0 ?
    C32 C33 H33B . . 109.0 ?
    H33A C33 H33B . . 107.8 ?
    N1 C34 C35 . . 111.3(6) ?
    N1 C34 H34A . . 109.4 ?
    C35 C34 H34A . . 109.4 ?
    N1 C34 H34B . . 109.4 ?
    C35 C34 H34B . . 109.4 ?
    H34A C34 H34B . . 108.0 ?
    N2 C35 C34 . . 111.8(6) ?
    N2 C35 H35A . . 109.3 ?
    C34 C35 H35A . . 109.3 ?
    N2 C35 H35B . . 109.3 ?
    C34 C35 H35B . . 109.3 ?
    H35A C35 H35B . . 107.9 ?
    N2 C36 C1 . . 113.7(6) ?
    N2 C36 H36A . . 108.8 ?
    C1 C36 H36A . . 108.8 ?
    N2 C36 H36B . . 108.8 ?
    C1 C36 H36B . . 108.8 ?
    H36A C36 H36B . . 107.7 ?
    O7 C38 O8 . . 124.1(8) ?
    O7 C38 C39 . . 123.4(8) ?
    O8 C38 C39 . . 112.6(8) ?
    C44 C39 C40 . . 119.0(7) ?
    C44 C39 C38 . . 122.2(7) ?
    C40 C39 C38 . . 118.8(7) ?
    C41 C40 C39 . . 118.4(8) ?
    C41 C40 H40 . . 120.8 ?
    C39 C40 H40 . . 120.8 ?
    C40 C41 C42 . . 121.3(8) ?
    C40 C41 H41 . . 119.3 ?
    C42 C41 H41 . . 119.3 ?
    C43 C42 C41 . . 120.0(8) ?
    C43 C42 H42 . . 120.0 ?
    C41 C42 H42 . . 120.0 ?
    C44 C43 C42 . . 119.4(8) ?
    C44 C43 C45 . . 119.2(8) ?
    C42 C43 C45 . . 121.4(8) ?
    C43 C44 C39 . . 122.0(7) ?
    C43 C44 H44 . . 119.0 ?
    C39 C44 H44 . . 119.0 ?
    O6 C45 O5 . . 125.9(8) ?
    O6 C45 C43 . . 121.5(9) ?
    O5 C45 C43 . . 112.7(9) ?
    O9 C46 O10 . . 124.3(8) ?
    O9 C46 C47 . . 120.4(7) ?
    O10 C46 C47 . . 115.3(7) ?
    C52 C47 C48 . . 117.6(7) ?
    C52 C47 C46 . . 120.3(7) ?
    C48 C47 C46 . . 122.1(7) ?
    C49 C48 C47 . . 121.5(7) ?
    C49 C48 H48 . . 119.2 ?
    C47 C48 H48 . . 119.2 ?
    C50 C49 C48 . . 119.6(7) ?
    C50 C49 C53 . . 121.0(8) ?
    C48 C49 C53 . . 119.3(8) ?
    C49 C50 C51 . . 121.2(7) ?
    C49 C50 H50 . . 119.4 ?
    C51 C50 H50 . . 119.4 ?
    C50 C51 C52 . . 118.7(8) ?
    C50 C51 H51 . . 120.6 ?
    C52 C51 H51 . . 120.6 ?
    C47 C52 C51 . . 121.3(7) ?
    C47 C52 H52 . . 119.4 ?
    C51 C52 H52 . . 119.4 ?
    O12 C53 O11 . . 123.3(8) ?
    O12 C53 C49 . . 118.9(9) ?
    O11 C53 C49 . . 117.8(8) ?
    O12 C53 Cd1 . . 65.3(4) ?
    O11 C53 Cd1 . . 58.0(4) ?
    C49 C53 Cd1 . . 174.5(6) ?
    C27 O1 C26 . . 117.8(6) ?
    C24 O2 C25 . . 118.1(6) ?
    C7 O3 C6 . . 118.3(7) ?
    C8 O4 C9 . . 120.1(8) ?
    C53 O11 Cd1 . . 94.5(5) ?
    C53 O12 Cd1 . . 87.4(5) ?
    C34 N1 C33 . . 113.8(6) ?
    C34 N1 Cd1 . . 104.0(4) ?
    C33 N1 Cd1 . . 117.3(4) ?
    C34 N1 H1N . . 105(5) ?
    C33 N1 H1N . . 112(5) ?
    Cd1 N1 H1N . . 104(5) ?
    C36 N2 C35 . . 113.3(6) ?
    C36 N2 Cd1 . . 118.0(4) ?
    C35 N2 Cd1 . . 106.4(4) ?
    C36 N2 H2N . . 110(5) ?
    C35 N2 H2N . . 105(5) ?
    Cd1 N2 H2N . . 103(5) ?
    C17 N3 C18 . . 108.4(6) ?
    C17 N3 Cd1 . . 107.8(5) ?
    C18 N3 Cd1 . . 112.8(4) ?
    C17 N3 H3N . . 112(5) ?
    C18 N3 H3N . . 110(5) ?
    Cd1 N3 H3N . . 106(5) ?
    C16 N4 C15 . . 116.7(7) ?
    C16 N4 Cd1 . . 106.7(4) ?
    C15 N4 Cd1 . . 114.6(4) ?
    C16 N4 H4N . . 116(5) ?
    C15 N4 H4N . . 99(5) ?
    Cd1 N4 H4N . . 102(5) ?
    C45 O5 H5O . . 105(8) ?
    C38 O8 H8O . . 107(7) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6 C1 C2 C3 . . . . -0.4(13) ?
    C36 C1 C2 C3 . . . . 177.5(8) ?
    C1 C2 C3 C4 . . . . -1.8(16) ?
    C2 C3 C4 C5 . . . . 4.2(18) ?
    C3 C4 C5 C6 . . . . -4.2(17) ?
    C2 C1 C6 O3 . . . . 178.8(7) ?
    C36 C1 C6 O3 . . . . 0.9(11) ?
    C2 C1 C6 C5 . . . . 0.3(12) ?
    C36 C1 C6 C5 . . . . -177.6(7) ?
    C4 C5 C6 C1 . . . . 1.9(14) ?
    C4 C5 C6 O3 . . . . -176.5(9) ?
    O3 C7 C8 O4 . . . . 49.9(13) ?
    C14 C9 C10 C11 . . . . 1.2(15) ?
    O4 C9 C10 C11 . . . . -179.2(9) ?
    C9 C10 C11 C12 . . . . 0.4(17) ?
    C10 C11 C12 C13 . . . . -1.1(18) ?
    C11 C12 C13 C14 . . . . 0.1(15) ?
    C12 C13 C14 C9 . . . . 1.5(13) ?
    C12 C13 C14 C15 . . . . -176.5(8) ?
    O4 C9 C14 C13 . . . . 178.3(7) ?
    C10 C9 C14 C13 . . . . -2.2(13) ?
    O4 C9 C14 C15 . . . . -3.6(11) ?
    C10 C9 C14 C15 . . . . 175.9(8) ?
    C13 C14 C15 N4 . . . . 108.1(9) ?
    C9 C14 C15 N4 . . . . -69.9(9) ?
    N4 C16 C17 N3 . . . . -52.6(13) ?
    N3 C18 C19 C20 . . . . -101.1(8) ?
    N3 C18 C19 C24 . . . . 81.9(9) ?
    C24 C19 C20 C21 . . . . 0.5(12) ?
    C18 C19 C20 C21 . . . . -176.6(8) ?
    C19 C20 C21 C22 . . . . 0.9(13) ?
    C20 C21 C22 C23 . . . . -0.9(14) ?
    C21 C22 C23 C24 . . . . -0.5(13) ?
    C22 C23 C24 O2 . . . . -176.2(7) ?
    C22 C23 C24 C19 . . . . 2.1(12) ?
    C20 C19 C24 C23 . . . . -2.0(11) ?
    C18 C19 C24 C23 . . . . 175.1(7) ?
    C20 C19 C24 O2 . . . . 176.4(6) ?
    C18 C19 C24 O2 . . . . -6.5(10) ?
    O2 C25 C26 O1 . . . . 56.7(8) ?
    O1 C27 C28 C29 . . . . -176.8(7) ?
    C32 C27 C28 C29 . . . . 0.3(11) ?
    C27 C28 C29 C30 . . . . 2.4(13) ?
    C28 C29 C30 C31 . . . . -2.4(15) ?
    C29 C30 C31 C32 . . . . -0.3(14) ?
    C30 C31 C32 C27 . . . . 2.9(12) ?
    C30 C31 C32 C33 . . . . -172.6(8) ?
    O1 C27 C32 C31 . . . . 174.4(7) ?
    C28 C27 C32 C31 . . . . -2.9(11) ?
    O1 C27 C32 C33 . . . . -10.0(10) ?
    C28 C27 C32 C33 . . . . 172.7(6) ?
    C31 C32 C33 N1 . . . . 108.6(8) ?
    C27 C32 C33 N1 . . . . -66.9(9) ?
    N1 C34 C35 N2 . . . . -64.3(8) ?
    C6 C1 C36 N2 . . . . 83.3(8) ?
    C2 C1 C36 N2 . . . . -94.5(8) ?
    O7 C38 C39 C44 . . . . -164.4(8) ?
    O8 C38 C39 C44 . . . . 15.6(11) ?
    O7 C38 C39 C40 . . . . 16.9(13) ?
    O8 C38 C39 C40 . . . . -163.2(7) ?
    C44 C39 C40 C41 . . . . 0.2(11) ?
    C38 C39 C40 C41 . . . . 179.1(8) ?
    C39 C40 C41 C42 . . . . -0.9(13) ?
    C40 C41 C42 C43 . . . . 1.0(13) ?
    C41 C42 C43 C44 . . . . -0.4(12) ?
    C41 C42 C43 C45 . . . . 179.3(8) ?
    C42 C43 C44 C39 . . . . -0.4(12) ?
    C45 C43 C44 C39 . . . . 180.0(7) ?
    C40 C39 C44 C43 . . . . 0.4(11) ?
    C38 C39 C44 C43 . . . . -178.4(7) ?
    C44 C43 C45 O6 . . . . 5.1(13) ?
    C42 C43 C45 O6 . . . . -174.6(9) ?
    C44 C43 C45 O5 . . . . -174.3(8) ?
    C42 C43 C45 O5 . . . . 6.0(11) ?
    O9 C46 C47 C52 . . . . -33.8(10) ?
    O10 C46 C47 C52 . . . . 145.5(7) ?
    O9 C46 C47 C48 . . . . 147.6(7) ?
    O10 C46 C47 C48 . . . . -33.0(10) ?
    C52 C47 C48 C49 . . . . 1.0(10) ?
    C46 C47 C48 C49 . . . . 179.6(6) ?
    C47 C48 C49 C50 . . . . -1.1(10) ?
    C47 C48 C49 C53 . . . . 178.7(6) ?
    C48 C49 C50 C51 . . . . 0.1(11) ?
    C53 C49 C50 C51 . . . . -179.7(7) ?
    C49 C50 C51 C52 . . . . 0.9(11) ?
    C48 C47 C52 C51 . . . . 0.0(10) ?
    C46 C47 C52 C51 . . . . -178.6(7) ?
    C50 C51 C52 C47 . . . . -1.0(11) ?
    C50 C49 C53 O12 . . . . -1.0(10) ?
    C48 C49 C53 O12 . . . . 179.2(6) ?
    C50 C49 C53 O11 . . . . 179.9(7) ?
    C48 C49 C53 O11 . . . . 0.1(10) ?
    O11 Cd1 C53 O12 . . . . 177.2(8) ?
    N2 Cd1 C53 O12 . . . . 141.4(4) ?
    N3 Cd1 C53 O12 . . . . -41.9(5) ?
    N4 Cd1 C53 O12 . . . . 40.6(5) ?
    N1 Cd1 C53 O12 . . . . -134.0(4) ?
    N2 Cd1 C53 O11 . . . . -35.7(5) ?
    N3 Cd1 C53 O11 . . . . 140.9(5) ?
    N4 Cd1 C53 O11 . . . . -136.5(5) ?
    N1 Cd1 C53 O11 . . . . 48.8(5) ?
    O12 Cd1 C53 O11 . . . . -177.2(8) ?
    C32 C27 O1 C26 . . . . 140.3(7) ?
    C28 C27 O1 C26 . . . . -42.5(10) ?
    C25 C26 O1 C27 . . . . 175.0(6) ?
    C23 C24 O2 C25 . . . . -12.8(11) ?
    C19 C24 O2 C25 . . . . 168.9(6) ?
    C26 C25 O2 C24 . . . . -179.4(6) ?
    C8 C7 O3 C6 . . . . -175.5(9) ?
    C1 C6 O3 C7 . . . . 137.9(9) ?
    C5 C6 O3 C7 . . . . -43.6(13) ?
    C7 C8 O4 C9 . . . . 171.2(8) ?
    C14 C9 O4 C8 . . . . 163.9(9) ?
    C10 C9 O4 C8 . . . . -15.7(14) ?
    O12 C53 O11 Cd1 . . . . -3.1(8) ?
    C49 C53 O11 Cd1 . . . . 176.0(5) ?
    N2 Cd1 O11 C53 . . . . 148.4(5) ?
    N3 Cd1 O11 C53 . . . . -49.4(6) ?
    N4 Cd1 O11 C53 . . . . 55.5(6) ?
    N1 Cd1 O11 C53 . . . . -134.2(5) ?
    O12 Cd1 O11 C53 . . . . 1.6(4) ?
    O11 C53 O12 Cd1 . . . . 2.9(8) ?
    C49 C53 O12 Cd1 . . . . -176.2(6) ?
    O11 Cd1 O12 C53 . . . . -1.6(4) ?
    N2 Cd1 O12 C53 . . . . -53.2(5) ?
    N3 Cd1 O12 C53 . . . . 140.5(5) ?
    N4 Cd1 O12 C53 . . . . -142.4(5) ?
    N1 Cd1 O12 C53 . . . . 56.7(5) ?
    C35 C34 N1 C33 . . . . -85.7(7) ?
    C35 C34 N1 Cd1 . . . . 43.0(6) ?
    C32 C33 N1 C34 . . . . -53.0(8) ?
    C32 C33 N1 Cd1 . . . . -174.6(5) ?
    O11 Cd1 N1 C34 . . . . -108.0(5) ?
    N2 Cd1 N1 C34 . . . . -14.1(4) ?
    N3 Cd1 N1 C34 . . . . 124.0(4) ?
    N4 Cd1 N1 C34 . . . . 59.7(6) ?
    O12 Cd1 N1 C34 . . . . -152.0(4) ?
    C53 Cd1 N1 C34 . . . . -128.3(5) ?
    O11 Cd1 N1 C33 . . . . 18.6(5) ?
    N2 Cd1 N1 C33 . . . . 112.5(5) ?
    N3 Cd1 N1 C33 . . . . -109.4(5) ?
    N4 Cd1 N1 C33 . . . . -173.7(4) ?
    O12 Cd1 N1 C33 . . . . -25.4(6) ?
    C53 Cd1 N1 C33 . . . . -1.7(6) ?
    C1 C36 N2 C35 . . . . 67.6(8) ?
    C1 C36 N2 Cd1 . . . . -167.2(5) ?
    C34 C35 N2 C36 . . . . 177.0(6) ?
    C34 C35 N2 Cd1 . . . . 45.8(6) ?
    O11 Cd1 N2 C36 . . . . -56.5(5) ?
    N3 Cd1 N2 C36 . . . . 143.7(4) ?
    N4 Cd1 N2 C36 . . . . 72.0(5) ?
    N1 Cd1 N2 C36 . . . . -144.6(5) ?
    O12 Cd1 N2 C36 . . . . -16.7(6) ?
    C53 Cd1 N2 C36 . . . . -40.9(5) ?
    O11 Cd1 N2 C35 . . . . 72.1(4) ?
    N3 Cd1 N2 C35 . . . . -87.7(5) ?
    N4 Cd1 N2 C35 . . . . -159.4(4) ?
    N1 Cd1 N2 C35 . . . . -16.0(4) ?
    O12 Cd1 N2 C35 . . . . 111.9(4) ?
    C53 Cd1 N2 C35 . . . . 87.7(4) ?
    C16 C17 N3 C18 . . . . 159.4(8) ?
    C16 C17 N3 Cd1 . . . . 37.0(10) ?
    C19 C18 N3 C17 . . . . 70.6(8) ?
    C19 C18 N3 Cd1 . . . . -170.1(5) ?
    O11 Cd1 N3 C17 . . . . 114.7(6) ?
    N2 Cd1 N3 C17 . . . . -91.1(6) ?
    N4 Cd1 N3 C17 . . . . -14.4(6) ?
    N1 Cd1 N3 C17 . . . . -159.3(6) ?
    O12 Cd1 N3 C17 . . . . 75.3(6) ?
    C53 Cd1 N3 C17 . . . . 93.1(6) ?
    O11 Cd1 N3 C18 . . . . -4.9(6) ?
    N2 Cd1 N3 C18 . . . . 149.3(4) ?
    N4 Cd1 N3 C18 . . . . -134.0(5) ?
    N1 Cd1 N3 C18 . . . . 81.1(5) ?
    O12 Cd1 N3 C18 . . . . -44.3(4) ?
    C53 Cd1 N3 C18 . . . . -26.5(5) ?
    C17 C16 N4 C15 . . . . -94.1(9) ?
    C17 C16 N4 Cd1 . . . . 35.4(10) ?
    C14 C15 N4 C16 . . . . -51.4(9) ?
    C14 C15 N4 Cd1 . . . . -177.1(5) ?
    O11 Cd1 N4 C16 . . . . -139.1(6) ?
    N2 Cd1 N4 C16 . . . . 126.3(6) ?
    N3 Cd1 N4 C16 . . . . -10.5(6) ?
    N1 Cd1 N4 C16 . . . . 56.7(7) ?
    O12 Cd1 N4 C16 . . . . -97.8(6) ?
    C53 Cd1 N4 C16 . . . . -115.1(6) ?
    O11 Cd1 N4 C15 . . . . -8.3(6) ?
    N2 Cd1 N4 C15 . . . . -102.9(5) ?
    N3 Cd1 N4 C15 . . . . 120.2(5) ?
    N1 Cd1 N4 C15 . . . . -172.5(4) ?
    O12 Cd1 N4 C15 . . . . 33.0(5) ?
    C53 Cd1 N4 C15 . . . . 15.7(6) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N3 H3N O8 . 0.82(5) 2.42(4) 3.148(8) 147(6) y
    N4 H4N O4 . 0.85(6) 2.46(6) 3.043(8) 127(6) y
    N2 H2N O9 2_646 0.83(2) 2.10(3) 2.901(7) 163(6) y
    O8 H8O O9 2_646 0.87(2) 1.76(3) 2.605(7) 166(9) y
    O5 H5O O10 4_675 0.85(8) 1.71(8) 2.548(9) 170(12) y
