##############################################################################
###                                                                        ###
###        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  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
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data_global
_audit_creation_method     SHELXL-97
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-03-10
_journal_date_accepted     2009-04-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      5
_journal_page_first     m585
_journal_page_last     m586
_journal_paper_category     QM
_journal_coeditor_code     HB2926
_publ_contact_author_name     'Dr. Stephen P. Watton'
_publ_contact_author_address
;
Department of Chemistry
Central Connecticut State University
New Britain, CT 06050
;
_publ_contact_author_email     'wattonstp@ccsu.edu'
_publ_contact_author_fax     '1(860)8322704'
_publ_contact_author_phone     '1(860)8322682'
_publ_section_title
;
Acetonitrilebis(2,9-dimethylphenanthroline)copper(II) bis(tetrafluoroborate)
acetonitrile disolvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Watton, Stephen P.' .
;
Department of Chemistry,
Central Connecticut State University,
1615 Stanley Street,
New Britain, CT 06050, USA
;
_publ_section_synopsis     .
_refine_ls_number_constraints     0
data_I
_chemical_name_systematic
;
Acetonitrilebis(2,9-dimethylphenanthroline)copper(II) bis(tetrafluoroborate)
acetonitrile disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety
                          ' [Cu (C H3 C N) (C14 H12 N2)2] (B F4)2 , (C H3 C N)2'
_chemical_formula_sum     'C34 H33 B2 Cu F8 N7'
_chemical_formula_iupac     '[Cu (C2 H3 N) (C14 H12 N2)2] (B F4)2 , 2C2 H3 N'
_chemical_formula_weight     776.83
_chemical_melting_point     ?
_chemical_melting_point_gt     523
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     11.2865(19)
_cell_length_b     12.070(2)
_cell_length_c     13.802(2)
_cell_angle_alpha     72.843(15)
_cell_angle_beta     83.746(15)
_cell_angle_gamma     73.933(15)
_cell_volume     1725.7(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4074
_cell_measurement_theta_min     3.92
_cell_measurement_theta_max     32.13
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.495
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     794
_exptl_absorpt_coefficient_mu     0.713
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK in CrysAlis RED; Oxford Diffraction, 2006).
;
_exptl_absorpt_correction_T_min     0.997
_exptl_absorpt_correction_T_max     1.000
_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     'Oxford Diffraction Sapphire'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10543
_diffrn_reflns_av_R_equivalents     0.0247
_diffrn_reflns_av_sigmaI/netI     0.0755
_diffrn_reflns_theta_min     3.93
_diffrn_reflns_theta_max     32.21
_diffrn_reflns_theta_full     32.21
_diffrn_measured_fraction_theta_max     0.668
_diffrn_measured_fraction_theta_full     0.668
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_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     8129
_reflns_number_gt     4935
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0676
_refine_ls_R_factor_gt     0.0395
_refine_ls_wR_factor_gt     0.0939
_refine_ls_wR_factor_ref     0.0980
_refine_ls_goodness_of_fit_ref     0.887
_refine_ls_restrained_S_all     0.887
_refine_ls_number_reflns     8129
_refine_ls_number_parameters     489
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0558P)²] 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     0.009
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.544
_refine_diff_density_min     -0.352
_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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction ,2006)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP3 (Farrugia, 1997)'
_computing_publication_material     'SHELXLTL (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
    Cu Cu1 0.22719(2) 0.09638(2) 0.73647(2) 0.02082(9) Uani d . 1 . .
    N N1 0.27230(16) 0.23116(14) 0.60440(13) 0.0205(4) Uani d . 1 . .
    N N2 0.05462(16) 0.19388(14) 0.69210(13) 0.0193(4) Uani d . 1 . .
    C C1 -0.0467(2) 0.0955(2) 0.84546(18) 0.0323(6) Uani d . 1 . .
    H H1A -0.0745 0.0276 0.8442 0.048 Uiso calc R 1 . .
    H H1B -0.0993 0.1359 0.8909 0.048 Uiso calc R 1 . .
    H H1C 0.0365 0.0687 0.8683 0.048 Uiso calc R 1 . .
    C C2 -0.0512(2) 0.17993(18) 0.74111(18) 0.0257(5) Uani d . 1 . .
    C C3 -0.1658(2) 0.24420(19) 0.69496(19) 0.0289(5) Uani d . 1 . .
    H H3 -0.2392 0.2375 0.7311 0.035 Uiso calc R 1 . .
    C C4 -0.1685(2) 0.31611(18) 0.59724(18) 0.0284(5) Uani d . 1 . .
    H H4 -0.2437 0.3563 0.5665 0.034 Uiso calc R 1 . .
    C C5 -0.0576(2) 0.32924(17) 0.54323(17) 0.0230(5) Uani d . 1 . .
    C C6 -0.0512(2) 0.40115(17) 0.44062(17) 0.0275(5) Uani d . 1 . .
    H H6 -0.1233 0.4388 0.4046 0.033 Uiso calc R 1 . .
    C C7 0.0580(2) 0.41503(18) 0.39547(18) 0.0273(5) Uani d . 1 . .
    H H7 0.0600 0.4603 0.3282 0.033 Uiso calc R 1 . .
    C C8 0.1698(2) 0.36192(17) 0.44850(16) 0.0227(5) Uani d . 1 . .
    C C9 0.2844(2) 0.38422(17) 0.40945(17) 0.0273(5) Uani d . 1 . .
    H H9 0.2910 0.4319 0.3435 0.033 Uiso calc R 1 . .
    C C10 0.3853(2) 0.33573(18) 0.46848(17) 0.0268(5) Uani d . 1 . .
    H H10 0.4598 0.3539 0.4439 0.032 Uiso calc R 1 . .
    C C11 0.3777(2) 0.25780(17) 0.56708(17) 0.0227(5) Uani d . 1 . .
    C C12 0.4879(2) 0.2062(2) 0.63242(19) 0.0320(6) Uani d . 1 . .
    H H12A 0.4655 0.1590 0.6974 0.048 Uiso calc R 1 . .
    H H12B 0.5170 0.2701 0.6412 0.048 Uiso calc R 1 . .
    H H12C 0.5518 0.1564 0.6007 0.048 Uiso calc R 1 . .
    C C13 0.05311(19) 0.26752(16) 0.59555(16) 0.0203(5) Uani d . 1 . .
    C C14 0.16866(19) 0.28576(16) 0.54751(16) 0.0197(5) Uani d . 1 . .
    N N3 0.37614(16) -0.03179(14) 0.80310(14) 0.0224(4) Uani d . 1 . .
    N N4 0.23061(15) 0.15164(14) 0.86165(13) 0.0193(4) Uani d . 1 . .
    C C15 0.1143(2) 0.36074(17) 0.80198(17) 0.0273(5) Uani d . 1 . .
    H H15A 0.1568 0.3556 0.7387 0.041 Uiso calc R 1 . .
    H H15B 0.1200 0.4320 0.8166 0.041 Uiso calc R 1 . .
    H H15C 0.0292 0.3637 0.7975 0.041 Uiso calc R 1 . .
    C C16 0.17194(19) 0.25310(17) 0.88480(16) 0.0209(5) Uani d . 1 . .
    C C17 0.1641(2) 0.25959(19) 0.98550(17) 0.0263(5) Uani d . 1 . .
    H H17 0.1211 0.3307 1.0002 0.032 Uiso calc R 1 . .
    C C18 0.2184(2) 0.1634(2) 1.06205(18) 0.0280(5) Uani d . 1 . .
    H H18 0.2099 0.1675 1.1288 0.034 Uiso calc R 1 . .
    C C19 0.2881(2) 0.05700(18) 1.03802(17) 0.0237(5) Uani d . 1 . .
    C C20 0.3561(2) -0.04595(19) 1.11054(18) 0.0287(5) Uani d . 1 . .
    H H20 0.3505 -0.0479 1.1787 0.034 Uiso calc R 1 . .
    C C21 0.4291(2) -0.14124(19) 1.08054(18) 0.0309(6) Uani d . 1 . .
    H H21 0.4723 -0.2079 1.1287 0.037 Uiso calc R 1 . .
    C C22 0.4403(2) -0.14037(18) 0.97633(18) 0.0266(5) Uani d . 1 . .
    C C23 0.5219(2) -0.23138(19) 0.9381(2) 0.0327(6) Uani d . 1 . .
    H H23 0.5680 -0.3003 0.9823 0.039 Uiso calc R 1 . .
    C C24 0.5322(2) -0.21712(18) 0.8365(2) 0.0329(6) Uani d . 1 . .
    H H24 0.5889 -0.2751 0.8116 0.039 Uiso calc R 1 . .
    C C25 0.4591(2) -0.11654(18) 0.76774(18) 0.0284(5) Uani d . 1 . .
    C C26 0.4755(2) -0.1021(2) 0.65667(19) 0.0356(6) Uani d . 1 . .
    H H26A 0.4279 -0.0242 0.6207 0.053 Uiso calc R 1 . .
    H H26B 0.4482 -0.1628 0.6403 0.053 Uiso calc R 1 . .
    H H26C 0.5611 -0.1099 0.6373 0.053 Uiso calc R 1 . .
    C C27 0.29190(19) 0.05730(17) 0.93622(16) 0.0200(5) Uani d . 1 . .
    C C28 0.37000(19) -0.04304(16) 0.90432(17) 0.0211(5) Uani d . 1 . .
    N N5 0.19544(17) -0.02025(15) 0.67040(14) 0.0272(4) Uani d . 1 . .
    C C29 0.1858(2) -0.08244(18) 0.62641(18) 0.0280(5) Uani d . 1 . .
    C C30 0.1774(2) -0.1635(2) 0.5691(2) 0.0381(6) Uani d . 1 . .
    H H30A 0.2111 -0.1384 0.5018 0.057 Uiso calc R 1 . .
    H H30B 0.0925 -0.1621 0.5656 0.057 Uiso calc R 1 . .
    H H30C 0.2230 -0.2435 0.6022 0.057 Uiso calc R 1 . .
    N N6 0.1570(2) 0.8133(2) 0.92492(19) 0.0532(6) Uani d . 1 . .
    C C31 0.1324(2) 0.7532(2) 0.8848(2) 0.0393(6) Uani d . 1 . .
    C C32 0.1015(3) 0.6748(2) 0.8345(2) 0.0493(7) Uani d . 1 . .
    H H32A 0.1717 0.6443 0.7951 0.074 Uiso calc R 1 . .
    H H32B 0.0336 0.7193 0.7907 0.074 Uiso calc R 1 . .
    H H32C 0.0788 0.6091 0.8845 0.074 Uiso calc R 1 . .
    N N7 0.1493(2) 0.4854(2) 0.0983(2) 0.0571(7) Uani d . 1 . .
    C C33 0.2350(3) 0.5198(2) 0.0862(2) 0.0405(6) Uani d . 1 . .
    C C34 0.3440(3) 0.5640(3) 0.0680(3) 0.0680(10) Uani d . 1 . .
    H H34A 0.3701 0.5745 -0.0019 0.102 Uiso calc R 1 . .
    H H34B 0.4085 0.5073 0.1103 0.102 Uiso calc R 1 . .
    H H34C 0.3258 0.6395 0.0835 0.102 Uiso calc R 1 . .
    B B1 0.5835(3) 0.5036(2) 0.2591(2) 0.0350(7) Uani d D 1 . .
    F F1 0.66138(15) 0.48303(17) 0.33530(13) 0.0687(5) Uani d D 1 . .
    F F2 0.46588(13) 0.56703(13) 0.28167(12) 0.0502(4) Uani d D 1 . .
    F F3 0.57688(17) 0.39330(14) 0.25247(15) 0.0712(5) Uani d D 1 . .
    F F4 0.62598(14) 0.56564(15) 0.16773(13) 0.0653(5) Uani d D 1 . .
    B B2 0.1702(4) 0.0967(3) 0.3432(3) 0.0336(9) Uani d PD 0.825(2) A 1
    F F5 0.20526(15) 0.19999(12) 0.28948(11) 0.0480(4) Uani d PD 0.825(2) A 1
    F F6 0.1266(2) 0.10525(16) 0.43944(14) 0.0446(5) Uani d PD 0.825(2) A 1
    F F7 0.07552(17) 0.08275(18) 0.29426(15) 0.0543(6) Uani d PD 0.825(2) A 1
    F F8 0.2690(2) -0.00073(18) 0.34420(18) 0.0602(6) Uani d PD 0.825(2) A 1
    B B2B 0.2011(15) 0.0932(13) 0.3623(11) 0.0336(9) Uani d PD 0.175(2) A 2
    F F5B 0.20526(15) 0.19999(12) 0.28948(11) 0.0480(4) Uani d PD 0.175(2) A 2
    F F6B 0.2824(8) 0.0556(7) 0.4379(6) 0.0446(5) Uani d PD 0.175(2) A 2
    F F7B 0.0796(9) 0.1141(10) 0.4016(9) 0.0543(6) Uani d PD 0.175(2) A 2
    F F8B 0.2038(10) 0.0053(9) 0.3170(9) 0.0602(6) Uani d PD 0.175(2) A 2
_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
    Cu1 N5 . 2.0123(18) y
    Cu1 N2 . 2.0297(17) y
    Cu1 N3 . 2.0305(18) y
    Cu1 N4 . 2.0348(17) y
    Cu1 N1 . 2.1760(18) y
    N1 C11 . 1.328(3) n
    N1 C14 . 1.374(3) n
    N2 C2 . 1.334(3) n
    N2 C13 . 1.365(3) n
    C1 C2 . 1.496(3) n
    C1 H1A . 0.9600 n
    C1 H1B . 0.9600 n
    C1 H1C . 0.9600 n
    C2 C3 . 1.419(3) n
    C3 C4 . 1.370(3) n
    C3 H3 . 0.9300 n
    C4 C5 . 1.408(3) n
    C4 H4 . 0.9300 n
    C5 C13 . 1.415(3) n
    C5 C6 . 1.432(3) n
    C6 C7 . 1.350(3) n
    C6 H6 . 0.9300 n
    C7 C8 . 1.420(3) n
    C7 H7 . 0.9300 n
    C8 C14 . 1.405(3) n
    C8 C9 . 1.411(3) n
    C9 C10 . 1.362(3) n
    C9 H9 . 0.9300 n
    C10 C11 . 1.417(3) n
    C10 H10 . 0.9300 n
    C11 C12 . 1.494(3) n
    C12 H12A . 0.9600 n
    C12 H12B . 0.9600 n
    C12 H12C . 0.9600 n
    C13 C14 . 1.440(3) n
    N3 C25 . 1.351(3) y
    N3 C28 . 1.359(3) y
    N4 C16 . 1.333(2) y
    N4 C27 . 1.365(3) y
    C15 C16 . 1.495(3) n
    C15 H15A . 0.9600 n
    C15 H15B . 0.9600 n
    C15 H15C . 0.9600 n
    C16 C17 . 1.407(3) n
    C17 C18 . 1.365(3) n
    C17 H17 . 0.9300 n
    C18 C19 . 1.419(3) n
    C18 H18 . 0.9300 n
    C19 C27 . 1.400(3) n
    C19 C20 . 1.429(3) n
    C20 C21 . 1.362(3) n
    C20 H20 . 0.9300 n
    C21 C22 . 1.427(3) n
    C21 H21 . 0.9300 n
    C22 C28 . 1.402(3) n
    C22 C23 . 1.417(3) n
    C23 C24 . 1.357(3) n
    C23 H23 . 0.9300 n
    C24 C25 . 1.411(3) n
    C24 H24 . 0.9300 n
    C25 C26 . 1.488(3) n
    C26 H26A . 0.9600 n
    C26 H26B . 0.9600 n
    C26 H26C . 0.9600 n
    C27 C28 . 1.441(3) n
    N5 C29 . 1.128(3) n
    C29 C30 . 1.455(3) n
    C30 H30A . 0.9600 n
    C30 H30B . 0.9600 n
    C30 H30C . 0.9600 n
    N6 C31 . 1.137(3) n
    C31 C32 . 1.458(4) n
    C32 H32A . 0.9600 n
    C32 H32B . 0.9600 n
    C32 H32C . 0.9600 n
    N7 C33 . 1.132(3) n
    C33 C34 . 1.441(4) n
    C34 H34A . 0.9600 n
    C34 H34B . 0.9600 n
    C34 H34C . 0.9600 n
    B1 F1 . 1.367(3) n
    B1 F4 . 1.375(3) n
    B1 F3 . 1.383(3) n
    B1 F2 . 1.390(3) n
    B2 F8 . 1.376(4) n
    B2 F6 . 1.388(4) n
    B2 F5 . 1.387(4) n
    B2 F7 . 1.397(4) n
    B2B F6B . 1.355(14) n
    B2B F8B . 1.372(14) n
    B2B F7B . 1.402(15) n
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
    N5 Cu1 N2 . . 84.42(7) y
    N5 Cu1 N3 . . 89.07(7) y
    N2 Cu1 N3 . . 165.23(7) y
    N5 Cu1 N4 . . 150.90(7) y
    N2 Cu1 N4 . . 98.14(7) y
    N3 Cu1 N4 . . 81.25(7) y
    N5 Cu1 N1 . . 100.93(7) y
    N2 Cu1 N1 . . 80.17(7) y
    N3 Cu1 N1 . . 114.15(7) y
    N4 Cu1 N1 . . 108.09(6) y
    C11 N1 C14 . . 118.58(18) n
    C11 N1 Cu1 . . 132.80(14) n
    C14 N1 Cu1 . . 108.16(13) n
    C2 N2 C13 . . 119.90(19) n
    C2 N2 Cu1 . . 126.65(15) n
    C13 N2 Cu1 . . 112.75(14) n
    C2 C1 H1A . . 109.5 n
    C2 C1 H1B . . 109.5 n
    H1A C1 H1B . . 109.5 n
    C2 C1 H1C . . 109.5 n
    H1A C1 H1C . . 109.5 n
    H1B C1 H1C . . 109.5 n
    N2 C2 C3 . . 120.5(2) n
    N2 C2 C1 . . 118.8(2) n
    C3 C2 C1 . . 120.7(2) n
    C4 C3 C2 . . 120.1(2) n
    C4 C3 H3 . . 120.0 n
    C2 C3 H3 . . 120.0 n
    C3 C4 C5 . . 120.1(2) n
    C3 C4 H4 . . 119.9 n
    C5 C4 H4 . . 119.9 n
    C4 C5 C13 . . 116.8(2) n
    C4 C5 C6 . . 124.1(2) n
    C13 C5 C6 . . 119.1(2) n
    C7 C6 C5 . . 120.9(2) n
    C7 C6 H6 . . 119.6 n
    C5 C6 H6 . . 119.6 n
    C6 C7 C8 . . 121.4(2) n
    C6 C7 H7 . . 119.3 n
    C8 C7 H7 . . 119.3 n
    C14 C8 C9 . . 116.5(2) n
    C14 C8 C7 . . 119.5(2) n
    C9 C8 C7 . . 124.0(2) n
    C10 C9 C8 . . 119.9(2) n
    C10 C9 H9 . . 120.1 n
    C8 C9 H9 . . 120.1 n
    C9 C10 C11 . . 120.5(2) n
    C9 C10 H10 . . 119.8 n
    C11 C10 H10 . . 119.8 n
    N1 C11 C10 . . 121.0(2) n
    N1 C11 C12 . . 118.5(2) n
    C10 C11 C12 . . 120.4(2) n
    C11 C12 H12A . . 109.5 n
    C11 C12 H12B . . 109.5 n
    H12A C12 H12B . . 109.5 n
    C11 C12 H12C . . 109.5 n
    H12A C12 H12C . . 109.5 n
    H12B C12 H12C . . 109.5 n
    N2 C13 C5 . . 122.4(2) n
    N2 C13 C14 . . 118.18(19) n
    C5 C13 C14 . . 119.38(19) n
    N1 C14 C8 . . 123.4(2) n
    N1 C14 C13 . . 117.07(18) n
    C8 C14 C13 . . 119.45(19) n
    C25 N3 C28 . . 118.60(19) n
    C25 N3 Cu1 . . 130.46(16) n
    C28 N3 Cu1 . . 109.46(13) n
    C16 N4 C27 . . 118.45(18) n
    C16 N4 Cu1 . . 131.53(15) n
    C27 N4 Cu1 . . 109.30(12) n
    C16 C15 H15A . . 109.5 n
    C16 C15 H15B . . 109.5 n
    H15A C15 H15B . . 109.5 n
    C16 C15 H15C . . 109.5 n
    H15A C15 H15C . . 109.5 n
    H15B C15 H15C . . 109.5 n
    N4 C16 C17 . . 120.81(19) n
    N4 C16 C15 . . 119.04(19) n
    C17 C16 C15 . . 120.15(18) n
    C18 C17 C16 . . 121.2(2) n
    C18 C17 H17 . . 119.4 n
    C16 C17 H17 . . 119.4 n
    C17 C18 C19 . . 118.8(2) n
    C17 C18 H18 . . 120.6 n
    C19 C18 H18 . . 120.6 n
    C27 C19 C18 . . 116.6(2) n
    C27 C19 C20 . . 119.6(2) n
    C18 C19 C20 . . 123.7(2) n
    C21 C20 C19 . . 120.5(2) n
    C21 C20 H20 . . 119.8 n
    C19 C20 H20 . . 119.8 n
    C20 C21 C22 . . 121.0(2) n
    C20 C21 H21 . . 119.5 n
    C22 C21 H21 . . 119.5 n
    C28 C22 C23 . . 116.0(2) n
    C28 C22 C21 . . 119.6(2) n
    C23 C22 C21 . . 124.3(2) n
    C24 C23 C22 . . 119.5(2) n
    C24 C23 H23 . . 120.3 n
    C22 C23 H23 . . 120.3 n
    C23 C24 C25 . . 121.7(2) n
    C23 C24 H24 . . 119.1 n
    C25 C24 H24 . . 119.1 n
    N3 C25 C24 . . 119.7(2) n
    N3 C25 C26 . . 120.1(2) n
    C24 C25 C26 . . 120.2(2) n
    C25 C26 H26A . . 109.5 n
    C25 C26 H26B . . 109.5 n
    H26A C26 H26B . . 109.5 n
    C25 C26 H26C . . 109.5 n
    H26A C26 H26C . . 109.5 n
    H26B C26 H26C . . 109.5 n
    N4 C27 C19 . . 123.75(18) n
    N4 C27 C28 . . 116.32(19) n
    C19 C27 C28 . . 119.81(19) n
    N3 C28 C22 . . 124.35(19) n
    N3 C28 C27 . . 116.23(18) n
    C22 C28 C27 . . 119.3(2) n
    C29 N5 Cu1 . . 173.4(2) n
    N5 C29 C30 . . 178.3(3) n
    C29 C30 H30A . . 109.5 n
    C29 C30 H30B . . 109.5 n
    H30A C30 H30B . . 109.5 n
    C29 C30 H30C . . 109.5 n
    H30A C30 H30C . . 109.5 n
    H30B C30 H30C . . 109.5 n
    N6 C31 C32 . . 179.2(3) n
    C31 C32 H32A . . 109.5 n
    C31 C32 H32B . . 109.5 n
    H32A C32 H32B . . 109.5 n
    C31 C32 H32C . . 109.5 n
    H32A C32 H32C . . 109.5 n
    H32B C32 H32C . . 109.5 n
    N7 C33 C34 . . 178.5(3) n
    C33 C34 H34A . . 109.5 n
    C33 C34 H34B . . 109.5 n
    H34A C34 H34B . . 109.5 n
    C33 C34 H34C . . 109.5 n
    H34A C34 H34C . . 109.5 n
    H34B C34 H34C . . 109.5 n
    F1 B1 F4 . . 111.3(2) n
    F1 B1 F3 . . 107.7(2) n
    F4 B1 F3 . . 109.3(2) n
    F1 B1 F2 . . 110.3(2) n
    F4 B1 F2 . . 109.8(2) n
    F3 B1 F2 . . 108.5(2) n
    F8 B2 F6 . . 113.5(3) n
    F8 B2 F5 . . 108.5(3) n
    F6 B2 F5 . . 109.6(3) n
    F8 B2 F7 . . 106.8(3) n
    F6 B2 F7 . . 108.0(3) n
    F5 B2 F7 . . 110.3(3) n
    F6B B2B F8B . . 112.7(12) n
    F6B B2B F7B . . 110.6(12) n
    F8B B2B F7B . . 101.0(12) n
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
    C12 H12C F8 2_656 0.96 2.36 3.120(3) 135
    C18 H18 F5 1_556 0.93 2.36 3.279(3) 171
    C20 H20 F8 1_556 0.93 2.53 3.423(3) 161
    C30 H30A F8 . 0.96 2.47 3.375(4) 158
    C30 H30B F6 2_556 0.96 2.38 3.314(3) 165
    C32 H32B F7 2_566 0.96 2.37 3.191(3) 143
