##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-01-10
_journal_date_accepted     2012-01-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      3
_journal_page_first     m287
_journal_page_last     m287
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812002462
_journal_coeditor_code     CV5233
_publ_contact_author_name     'Hong-Lin Zhu'
_publ_contact_author_address
;
   Crystal Engineering Division
   Center of Applied Solid State Chemistry Research
   Ningbo University
   Ningbo, Zhejiang 315211, People's Republic of China
;
_publ_contact_author_email     'zhuhonglin1@nbu.edu.cn'
_publ_contact_author_fax     '86 574 87600791'
_publ_contact_author_phone     '86 574 87600791'
_publ_section_title
;\
Poly[[pentaaqua(μ₄-pyridine-2,4,6-tricarboxylato)(μ₃-pyridine-2,4,6-\
tricarboxylato)disamarium(III)] monohydrate]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Yong-Wei Jin' ?
;
Crystal Engineering Division
Center of Applied Solid State Chemistry Research
Ningbo University
Ningbo, Zhejiang 315211, People's Republic of China
;
    'Hong-lin Zhu' ?
;
Crystal Engineering Division
Center of Applied Solid State Chemistry Research
Ningbo University
Ningbo, Zhejiang 315211, People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[[pentaaqua(μ₄-pyridine-2,4,6-tricarboxylato)(μ₃-pyridine-2,4,6-
tricarboxylato)disamarium(III)] monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H14 N2 O17 Sm2, H2 O'
_chemical_formula_sum     'C16 H16 N2 O18 Sm2'
_chemical_formula_iupac     '[Sm2 (C8 H2 N O6)2 (H2 O)5], H2 O'
_chemical_formula_weight     825.01
_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     18.426(4)
_cell_length_b     6.9082(14)
_cell_length_c     18.583(4)
_cell_angle_alpha     90.00
_cell_angle_beta     111.98(3)
_cell_angle_gamma     90.00
_cell_volume     2193.6(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     19369
_cell_measurement_theta_min     3.18
_cell_measurement_theta_max     27.45
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.43
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     2.498
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1576
_exptl_absorpt_coefficient_mu     5.401
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.177
_exptl_absorpt_correction_T_max     0.321
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     0
_diffrn_reflns_number     20300
_diffrn_reflns_av_R_equivalents     0.0349
_diffrn_reflns_av_sigmaI/netI     0.0266
_diffrn_reflns_theta_min     3.18
_diffrn_reflns_theta_max     27.45
_diffrn_reflns_theta_full     27.45
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     4963
_reflns_number_gt     4776
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0202
_refine_ls_R_factor_gt     0.0183
_refine_ls_wR_factor_gt     0.0404
_refine_ls_wR_factor_ref     0.0408
_refine_ls_goodness_of_fit_ref     1.188
_refine_ls_restrained_S_all     1.188
_refine_ls_number_reflns     4963
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0066P)²+3.5019P] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.689
_refine_diff_density_min     -0.840
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.00244(6)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Sm' 'Sm' -0.1638 3.4418
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Sm Sm1 0.373309(7) 0.222784(18) 0.378119(7) 0.01049(4) Uani d . 1 1 . .
    Sm Sm2 0.374965(8) 0.250031(17) 0.896720(7) 0.01111(5) Uani d . 1 1 . .
    N N1 0.42996(13) 0.3322(3) 0.27802(12) 0.0125(4) Uani d . 1 1 . .
    C C1 0.38355(15) 0.4105(3) 0.21147(15) 0.0127(5) Uani d . 1 1 . .
    C C2 0.40694(15) 0.4323(3) 0.14877(15) 0.0139(5) Uani d . 1 1 . .
    H H2A 0.3735 0.4861 0.1023 0.017 Uiso calc R 1 1 . .
    C C3 0.48176(15) 0.3710(3) 0.15774(15) 0.0125(5) Uani d . 1 1 . .
    C C4 0.53246(15) 0.3029(4) 0.22948(15) 0.0136(5) Uani d . 1 1 . .
    H H4A 0.5840 0.2707 0.2377 0.016 Uiso calc R 1 1 . .
    C C5 0.50357(15) 0.2846(3) 0.28859(15) 0.0119(5) Uani d . 1 1 . .
    C C6 0.30319(15) 0.4640(4) 0.20964(15) 0.0145(5) Uani d . 1 1 . .
    O O1 0.26044(11) 0.5719(3) 0.15807(11) 0.0185(4) Uani d . 1 1 . .
    O O2 0.28618(11) 0.3912(3) 0.26427(11) 0.0206(4) Uani d . 1 1 . .
    C C7 0.50797(15) 0.3719(3) 0.08959(14) 0.0124(5) Uani d . 1 1 . .
    O O3 0.45938(12) 0.3160(3) 0.02671(11) 0.0219(4) Uani d . 1 1 . .
    O O4 0.57737(11) 0.4236(3) 0.10278(11) 0.0172(4) Uani d . 1 1 . .
    C C8 0.55086(16) 0.2082(4) 0.36836(16) 0.0146(5) Uani d . 1 1 . .
    O O5 0.62134(12) 0.1852(3) 0.38807(12) 0.0278(5) Uani d . 1 1 . .
    O O6 0.51110(11) 0.1716(3) 0.41069(11) 0.0183(4) Uani d . 1 1 . .
    O O7 0.36682(12) -0.0503(3) 0.29113(11) 0.0220(4) Uani d . 1 1 . .
    H H7B 0.3178 -0.0743 0.2654 0.026 Uiso d . 1 1 . .
    H H7A 0.3869 -0.0502 0.2585 0.026 Uiso d . 1 1 . .
    O O8 0.40849(13) 0.5640(3) 0.39790(13) 0.0267(5) Uani d . 1 1 . .
    H H8A 0.4563 0.6135 0.4218 0.032 Uiso d . 1 1 . .
    H H8B 0.3682 0.5986 0.4083 0.032 Uiso d . 1 1 . .
    O O9 0.37653(13) -0.0753(3) 0.45208(12) 0.0232(4) Uani d . 1 1 . .
    H H9A 0.4159 -0.0992 0.4946 0.028 Uiso d . 1 1 . .
    H H9B 0.3363 -0.1166 0.4672 0.028 Uiso d . 1 1 . .
    N N2 0.38147(13) 0.2822(3) 0.76366(13) 0.0126(4) Uani d . 1 1 . .
    C C9 0.31935(15) 0.3494(3) 0.70511(15) 0.0136(5) Uani d . 1 1 . .
    C C10 0.31717(16) 0.3588(4) 0.62931(15) 0.0164(5) Uani d . 1 1 . .
    H H10A 0.2726 0.4017 0.5888 0.020 Uiso calc R 1 1 . .
    C C11 0.38335(16) 0.3023(4) 0.61614(15) 0.0144(5) Uani d . 1 1 . .
    C C12 0.44856(17) 0.2360(3) 0.67751(16) 0.0142(5) Uani d . 1 1 . .
    H H12A 0.4938 0.2004 0.6699 0.017 Uiso calc R 1 1 . .
    C C13 0.44461(16) 0.2242(3) 0.75073(16) 0.0135(5) Uani d . 1 1 . .
    C C14 0.25231(16) 0.4146(4) 0.72805(15) 0.0148(5) Uani d . 1 1 . .
    O O10 0.19320(12) 0.4815(3) 0.67583(11) 0.0210(4) Uani d . 1 1 . .
    O O11 0.26175(12) 0.3950(3) 0.79795(11) 0.0232(4) Uani d . 1 1 . .
    C C15 0.38312(17) 0.3038(4) 0.53467(15) 0.0157(5) Uani d . 1 1 . .
    O O12 0.44658(13) 0.2832(3) 0.52504(12) 0.0221(4) Uani d . 1 1 . .
    O O13 0.31898(12) 0.3173(3) 0.47848(11) 0.0212(4) Uani d . 1 1 . .
    C C16 0.50960(15) 0.1461(3) 0.82233(15) 0.0134(5) Uani d . 1 1 . .
    O O14 0.57112(12) 0.0880(3) 0.81788(11) 0.0206(4) Uani d . 1 1 . .
    O O15 0.49458(12) 0.1467(3) 0.88390(11) 0.0198(4) Uani d . 1 1 . .
    O O16 0.39568(13) -0.0498(3) 0.97353(11) 0.0244(4) Uani d . 1 1 . .
    H H16B 0.4251 -0.0676 1.0162 0.029 Uiso d . 1 1 . .
    H H16A 0.3898 -0.1564 0.9530 0.029 Uiso d . 1 1 . .
    O O17 0.28096(12) 0.3100(3) 0.95460(13) 0.0283(5) Uani d . 1 1 . .
    H H17B 0.2358 0.3132 0.9261 0.034 Uiso d . 1 1 . .
    H H17A 0.2806 0.2465 0.9929 0.034 Uiso d . 1 1 . .
    O O18 0.21204(15) 0.6072(3) 0.41898(14) 0.0374(6) Uani d . 1 1 . .
    H H18B 0.2389 0.5106 0.4367 0.045 Uiso d . 1 1 . .
    H H18A 0.1688 0.5550 0.3908 0.045 Uiso d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Sm1 O6 . 2.406(2) ?
    Sm1 O2 . 2.422(2) ?
    Sm1 O8 . 2.436(2) ?
    Sm1 O7 . 2.4582(19) ?
    Sm1 O9 . 2.4642(19) ?
    Sm1 O13 . 2.5110(18) ?
    Sm1 O1 2_545 2.5243(19) ?
    Sm1 N1 . 2.564(2) ?
    Sm1 O12 . 2.587(2) ?
    Sm1 C15 . 2.901(3) ?
    Sm2 O10 2_546 2.3600(19) ?
    Sm2 O3 1_556 2.377(2) ?
    Sm2 O17 . 2.3925(19) ?
    Sm2 O15 . 2.4120(19) ?
    Sm2 O4 3_666 2.4185(19) ?
    Sm2 O11 . 2.420(2) ?
    Sm2 O16 . 2.463(2) ?
    Sm2 N2 . 2.530(2) ?
    N1 C1 . 1.327(3) ?
    N1 C5 . 1.337(3) ?
    C1 C2 . 1.394(3) ?
    C1 C6 . 1.514(3) ?
    C2 C3 . 1.391(4) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.393(4) ?
    C3 C7 . 1.515(3) ?
    C4 C5 . 1.394(3) ?
    C4 H4A . 0.9300 ?
    C5 C8 . 1.506(4) ?
    C6 O1 . 1.237(3) ?
    C6 O2 . 1.273(3) ?
    O1 Sm1 2 2.5243(19) ?
    C7 O3 . 1.238(3) ?
    C7 O4 . 1.260(3) ?
    O3 Sm2 1_554 2.377(2) ?
    O4 Sm2 3_666 2.4185(18) ?
    C8 O5 . 1.221(3) ?
    C8 O6 . 1.285(3) ?
    O7 H7B . 0.8654 ?
    O7 H7A . 0.8193 ?
    O8 H8A . 0.8930 ?
    O8 H8B . 0.8667 ?
    O9 H9A . 0.8662 ?
    O9 H9B . 0.9304 ?
    N2 C9 . 1.333(3) ?
    N2 C13 . 1.335(3) ?
    C9 C10 . 1.396(3) ?
    C9 C14 . 1.518(3) ?
    C10 C11 . 1.387(3) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.389(4) ?
    C11 C15 . 1.512(3) ?
    C12 C13 . 1.392(4) ?
    C12 H12A . 0.9300 ?
    C13 C16 . 1.518(4) ?
    C14 O10 . 1.245(3) ?
    C14 O11 . 1.252(3) ?
    O10 Sm2 2_556 2.3600(19) ?
    C15 O13 . 1.254(3) ?
    C15 O12 . 1.256(3) ?
    C16 O14 . 1.234(3) ?
    C16 O15 . 1.274(3) ?
    O16 H16B . 0.7852 ?
    O16 H16A . 0.8179 ?
    O17 H17B . 0.8023 ?
    O17 H17A . 0.8383 ?
    O18 H18B . 0.8223 ?
    O18 H18A . 0.8524 ?
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
    O6 Sm1 O2 . . 125.63(6) ?
    O6 Sm1 O8 . . 84.72(7) ?
    O2 Sm1 O8 . . 73.68(8) ?
    O6 Sm1 O7 . . 80.78(7) ?
    O2 Sm1 O7 . . 86.62(7) ?
    O8 Sm1 O7 . . 141.88(7) ?
    O6 Sm1 O9 . . 86.22(7) ?
    O2 Sm1 O9 . . 139.32(7) ?
    O8 Sm1 O9 . . 140.81(7) ?
    O7 Sm1 O9 . . 73.17(7) ?
    O6 Sm1 O13 . . 121.87(7) ?
    O2 Sm1 O13 . . 101.87(6) ?
    O8 Sm1 O13 . . 78.10(7) ?
    O7 Sm1 O13 . . 138.87(7) ?
    O9 Sm1 O13 . . 74.70(7) ?
    O6 Sm1 O1 . 2_545 147.10(6) ?
    O2 Sm1 O1 . 2_545 72.76(7) ?
    O8 Sm1 O1 . 2_545 128.16(7) ?
    O7 Sm1 O1 . 2_545 72.87(6) ?
    O9 Sm1 O1 . 2_545 67.72(7) ?
    O13 Sm1 O1 . 2_545 71.60(7) ?
    O6 Sm1 N1 . . 63.12(7) ?
    O2 Sm1 N1 . . 62.70(7) ?
    O8 Sm1 N1 . . 70.53(7) ?
    O7 Sm1 N1 . . 71.46(6) ?
    O9 Sm1 N1 . . 136.02(6) ?
    O13 Sm1 N1 . . 147.78(7) ?
    O1 Sm1 N1 2_545 . 123.39(7) ?
    O6 Sm1 O12 . . 70.93(7) ?
    O2 Sm1 O12 . . 139.30(7) ?
    O8 Sm1 O12 . . 71.36(7) ?
    O7 Sm1 O12 . . 134.07(7) ?
    O9 Sm1 O12 . . 69.64(7) ?
    O13 Sm1 O12 . . 50.94(7) ?
    O1 Sm1 O12 2_545 . 114.82(7) ?
    N1 Sm1 O12 . . 121.65(7) ?
    O6 Sm1 C15 . . 96.45(8) ?
    O2 Sm1 C15 . . 123.75(7) ?
    O8 Sm1 C15 . . 75.45(7) ?
    O7 Sm1 C15 . . 140.98(7) ?
    O9 Sm1 C15 . . 67.82(7) ?
    O13 Sm1 C15 . . 25.51(7) ?
    O1 Sm1 C15 2_545 . 92.01(7) ?
    N1 Sm1 C15 . . 141.37(7) ?
    O12 Sm1 C15 . . 25.64(7) ?
    O10 Sm2 O3 2_546 1_556 137.50(7) ?
    O10 Sm2 O17 2_546 . 94.18(8) ?
    O3 Sm2 O17 1_556 . 79.54(8) ?
    O10 Sm2 O15 2_546 . 91.23(7) ?
    O3 Sm2 O15 1_556 . 83.25(7) ?
    O17 Sm2 O15 . . 159.69(7) ?
    O10 Sm2 O4 2_546 3_666 148.20(7) ?
    O3 Sm2 O4 1_556 3_666 73.67(7) ?
    O17 Sm2 O4 . 3_666 99.20(7) ?
    O15 Sm2 O4 . 3_666 86.13(7) ?
    O10 Sm2 O11 2_546 . 76.61(8) ?
    O3 Sm2 O11 1_556 . 137.89(7) ?
    O17 Sm2 O11 . . 72.89(7) ?
    O15 Sm2 O11 . . 127.43(6) ?
    O4 Sm2 O11 3_666 . 79.98(7) ?
    O10 Sm2 O16 2_546 . 66.67(7) ?
    O3 Sm2 O16 1_556 . 70.83(7) ?
    O17 Sm2 O16 . . 82.31(7) ?
    O15 Sm2 O16 . . 81.90(7) ?
    O4 Sm2 O16 3_666 . 143.57(7) ?
    O11 Sm2 O16 . . 133.64(7) ?
    O10 Sm2 N2 2_546 . 73.77(7) ?
    O3 Sm2 N2 1_556 . 136.39(7) ?
    O17 Sm2 N2 . . 137.00(8) ?
    O15 Sm2 N2 . . 63.27(7) ?
    O4 Sm2 N2 3_666 . 76.81(6) ?
    O11 Sm2 N2 . . 64.22(7) ?
    O16 Sm2 N2 . . 125.92(7) ?
    C1 N1 C5 . . 120.1(2) ?
    C1 N1 Sm1 . . 120.05(16) ?
    C5 N1 Sm1 . . 119.15(16) ?
    N1 C1 C2 . . 122.0(2) ?
    N1 C1 C6 . . 113.8(2) ?
    C2 C1 C6 . . 124.1(2) ?
    C3 C2 C1 . . 118.0(2) ?
    C3 C2 H2A . . 121.0 ?
    C1 C2 H2A . . 121.0 ?
    C2 C3 C4 . . 119.8(2) ?
    C2 C3 C7 . . 120.7(2) ?
    C4 C3 C7 . . 119.5(2) ?
    C3 C4 C5 . . 117.9(2) ?
    C3 C4 H4A . . 121.1 ?
    C5 C4 H4A . . 121.1 ?
    N1 C5 C4 . . 121.8(2) ?
    N1 C5 C8 . . 114.3(2) ?
    C4 C5 C8 . . 123.8(2) ?
    O1 C6 O2 . . 125.5(2) ?
    O1 C6 C1 . . 119.9(2) ?
    O2 C6 C1 . . 114.6(2) ?
    C6 O1 Sm1 . 2 136.93(16) ?
    C6 O2 Sm1 . . 127.30(17) ?
    O3 C7 O4 . . 126.5(2) ?
    O3 C7 C3 . . 116.3(2) ?
    O4 C7 C3 . . 117.1(2) ?
    C7 O3 Sm2 . 1_554 170.38(18) ?
    C7 O4 Sm2 . 3_666 127.27(16) ?
    O5 C8 O6 . . 125.2(3) ?
    O5 C8 C5 . . 120.0(2) ?
    O6 C8 C5 . . 114.8(2) ?
    C8 O6 Sm1 . . 127.38(17) ?
    Sm1 O7 H7B . . 107.1 ?
    Sm1 O7 H7A . . 124.1 ?
    H7B O7 H7A . . 104.9 ?
    Sm1 O8 H8A . . 127.1 ?
    Sm1 O8 H8B . . 95.7 ?
    H8A O8 H8B . . 123.4 ?
    Sm1 O9 H9A . . 120.4 ?
    Sm1 O9 H9B . . 124.7 ?
    H9A O9 H9B . . 99.0 ?
    C9 N2 C13 . . 119.8(2) ?
    C9 N2 Sm2 . . 119.21(16) ?
    C13 N2 Sm2 . . 120.87(18) ?
    N2 C9 C10 . . 122.1(2) ?
    N2 C9 C14 . . 114.5(2) ?
    C10 C9 C14 . . 123.4(2) ?
    C11 C10 C9 . . 118.0(2) ?
    C11 C10 H10A . . 121.0 ?
    C9 C10 H10A . . 121.0 ?
    C10 C11 C12 . . 119.7(2) ?
    C10 C11 C15 . . 120.1(2) ?
    C12 C11 C15 . . 120.1(2) ?
    C11 C12 C13 . . 118.5(2) ?
    C11 C12 H12A . . 120.8 ?
    C13 C12 H12A . . 120.8 ?
    N2 C13 C12 . . 121.8(3) ?
    N2 C13 C16 . . 113.8(2) ?
    C12 C13 C16 . . 124.4(2) ?
    O10 C14 O11 . . 126.2(2) ?
    O10 C14 C9 . . 117.2(2) ?
    O11 C14 C9 . . 116.6(2) ?
    C14 O10 Sm2 . 2_556 149.34(19) ?
    C14 O11 Sm2 . . 125.26(16) ?
    O13 C15 O12 . . 121.9(2) ?
    O13 C15 C11 . . 118.9(2) ?
    O12 C15 C11 . . 119.2(3) ?
    O13 C15 Sm1 . . 59.59(13) ?
    O12 C15 Sm1 . . 63.06(14) ?
    C11 C15 Sm1 . . 168.04(17) ?
    C15 O12 Sm1 . . 91.30(17) ?
    C15 O13 Sm1 . . 94.91(15) ?
    O14 C16 O15 . . 125.1(3) ?
    O14 C16 C13 . . 120.0(2) ?
    O15 C16 C13 . . 114.9(2) ?
    C16 O15 Sm2 . . 127.11(17) ?
    Sm2 O16 H16B . . 128.1 ?
    Sm2 O16 H16A . . 121.5 ?
    H16B O16 H16A . . 104.5 ?
    Sm2 O17 H17B . . 117.1 ?
    Sm2 O17 H17A . . 121.9 ?
    H17B O17 H17A . . 103.8 ?
    H18B O18 H18A . . 100.8 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    O7 H7A O14 . . 3_656 0.82 1.87 2.686(3) 172 y
    O7 H7B O2 . . 2_545 0.86 1.80 2.645(3) 165 y
    O8 H8A O12 . . 3_666 0.89 1.83 2.727(3) 177 y
    O8 H8B O9 . . 1_565 0.87 2.38 2.831(3) 113 y
    O9 H9A O6 . . 3_656 0.87 1.84 2.698(3) 171 y
    O9 H9B O5 . . 3_656 0.93 2.55 3.052(3) 114 y
    O16 H16A O4 . . 3_656 0.82 2.31 3.075(3) 157 y
    O16 H16B O15 . . 3_657 0.79 1.97 2.747(3) 171 y
    O17 H17A O18 . . 2_546 0.84 1.86 2.697(3) 176 y
    O17 H17B O5 . . 4_566 0.80 1.96 2.731(3) 162 y
    O18 H18A O14 . . 4_565 0.85 2.06 2.905(3) 174 y
    O18 H18B O13 . . 1_555 0.82 1.93 2.736(3) 168 y
