#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302120
loop_
_publ_author_name
'Li Wang'
'Wei You'
'Wei Huang'
'Cheng Wang'
'Xiao-Zeng You'
_publ_section_title
;
Alteration of Molecular Conformations, Coordination Modes, and
Architectures for a Novel 3,8-Diimidazol-1,10-phenanthroline Compound in
the Construction of Cadmium(II) and Zinc(II) Homochiral Coordination
Polymers Involving an Auxiliary Chiral Camphorate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4295
_journal_page_last               4305
_journal_paper_doi               10.1021/ic802445q
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C56 H52 N12 O8 Zn2, 4(H2 O), 0.5(H4 O2) '
_chemical_formula_sum            'C56 H62 N12 O13 Zn2'
_chemical_formula_weight         1241.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.813(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.592(4)
_cell_length_b                   22.306(8)
_cell_length_c                   13.120(5)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.601
_cell_measurement_theta_min      2.415
_cell_volume                     3045(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_correction_T_min  0.9040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         7327
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+1.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                3601
_reflns_number_total             7327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802445q_si_006.cif
_cod_data_source_block           280102a_0m
_cod_original_cell_volume        3044.7(18)
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4302120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22263(11) 0.86153(7) 0.51541(9) 0.0756(5) Uani 1 1 d . . .
Zn2 Zn 1.30470(11) 0.42915(7) -0.01224(10) 0.0762(5) Uani 1 1 d . . .
C1 C 0.5738(12) 0.7259(7) 0.3133(12) 0.094(4) Uani 1 1 d U . .
H1 H 0.5221 0.7589 0.2915 0.113 Uiso 1 1 calc R . .
C2 C 0.5665(10) 0.7015(7) 0.4098(11) 0.077(4) Uani 1 1 d U . .
C3 C 0.6417(11) 0.6546(6) 0.4438(10) 0.073(3) Uani 1 1 d U . .
H3 H 0.6383 0.6378 0.5081 0.087 Uiso 1 1 calc R . .
C4 C 0.7229(11) 0.6312(7) 0.3855(12) 0.083(4) Uani 1 1 d U . .
C5 C 0.7970(14) 0.5851(7) 0.4165(12) 0.113(4) Uani 1 1 d U . .
H5 H 0.7959 0.5689 0.4816 0.136 Uiso 1 1 calc R . .
C6 C 0.8752(13) 0.5600(7) 0.3575(11) 0.106(4) Uani 1 1 d U . .
H6 H 0.9206 0.5255 0.3817 0.127 Uiso 1 1 calc R . .
C7 C 0.8913(12) 0.5845(6) 0.2576(10) 0.077(3) Uani 1 1 d U . .
C8 C 0.9709(10) 0.5615(6) 0.2025(9) 0.073(3) Uani 1 1 d U . .
H8 H 1.0220 0.5287 0.2267 0.087 Uiso 1 1 calc R . .
C9 C 0.9766(11) 0.5872(6) 0.1082(10) 0.072(3) Uani 1 1 d U . .
C10 C 0.8944(12) 0.6353(7) 0.0715(10) 0.087(4) Uani 1 1 d . . .
H10 H 0.9002 0.6528 0.0082 0.105 Uiso 1 1 calc R . .
C11 C 0.8099(11) 0.6292(7) 0.2262(10) 0.073(4) Uani 1 1 d . . .
C12 C 0.7251(11) 0.6549(6) 0.2907(12) 0.084(4) Uani 1 1 d . . .
C13 C 0.3989(11) 0.7744(7) 0.4429(10) 0.085(4) Uani 1 1 d U . .
H13 H 0.3860 0.7931 0.3784 0.102 Uiso 1 1 calc R . .
C14 C 0.4875(14) 0.7167(7) 0.5802(11) 0.114(5) Uani 1 1 d . . .
H14 H 0.5409 0.6911 0.6248 0.137 Uiso 1 1 calc R . .
C15 C 0.3907(17) 0.7533(10) 0.6001(15) 0.140(8) Uani 1 1 d . . .
H15 H 0.3647 0.7538 0.6640 0.168 Uiso 1 1 calc R . .
C16 C 1.1297(11) 0.5125(7) 0.0551(12) 0.095(5) Uani 1 1 d . . .
H16 H 1.1210 0.4841 0.1052 0.114 Uiso 1 1 calc R . .
C17 C 1.1029(16) 0.5918(7) -0.0324(12) 0.121(6) Uani 1 1 d U . .
H17 H 1.0765 0.6298 -0.0570 0.145 Uiso 1 1 calc R . .
C18 C 1.1891(17) 0.5562(7) -0.0726(15) 0.134(7) Uani 1 1 d U . .
H18 H 1.2283 0.5643 -0.1288 0.161 Uiso 1 1 calc R . .
C19 C 0.5686(13) 1.0720(7) 0.7882(9) 0.093(4) Uani 1 1 d U . .
H19 H 0.5208 1.0638 0.8392 0.112 Uiso 1 1 calc R . .
C20 C 0.5540(12) 1.0361(6) 0.7003(10) 0.074(4) Uani 1 1 d U . .
C21 C 0.6159(11) 1.0475(7) 0.6229(10) 0.081(4) Uani 1 1 d . . .
H21 H 0.6027 1.0232 0.5643 0.098 Uiso 1 1 calc R . .
C22 C 0.6999(11) 1.0957(6) 0.6296(10) 0.072(3) Uani 1 1 d . . .
C23 C 0.7719(14) 1.1102(7) 0.5524(12) 0.110(4) Uani 1 1 d U . .
H23 H 0.7601 1.0883 0.4910 0.131 Uiso 1 1 calc R . .
C24 C 0.8574(14) 1.1557(7) 0.5673(12) 0.110(4) Uani 1 1 d U . .
H24 H 0.9066 1.1627 0.5168 0.132 Uiso 1 1 calc R . .
C25 C 0.8761(12) 1.1933(6) 0.6564(9) 0.073(4) Uani 1 1 d . . .
C26 C 0.9625(11) 1.2404(6) 0.6691(9) 0.077(3) Uani 1 1 d U . .
H26 H 1.0063 1.2504 0.6164 0.092 Uiso 1 1 calc R . .
C27 C 0.9833(11) 1.2727(6) 0.7611(10) 0.076(3) Uani 1 1 d U . .
C28 C 0.9155(11) 1.2565(6) 0.8389(9) 0.075(3) Uani 1 1 d U . .
H28 H 0.9315 1.2776 0.9011 0.090 Uiso 1 1 calc R . .
C29 C 0.8127(11) 1.1790(6) 0.7316(9) 0.064(3) Uani 1 1 d . . .
C30 C 0.7199(12) 1.1293(7) 0.7231(9) 0.076(4) Uani 1 1 d . . .
C31 C 0.3961(12) 0.9631(7) 0.5994(10) 0.083(4) Uani 1 1 d . . .
H31 H 0.4036 0.9756 0.5332 0.100 Uiso 1 1 calc R . .
C32 C 0.4275(11) 0.9537(7) 0.7697(11) 0.086(4) Uani 1 1 d . . .
H32 H 0.4581 0.9595 0.8402 0.103 Uiso 1 1 calc R . .
C33 C 0.3458(11) 0.9099(7) 0.7272(10) 0.081(4) Uani 1 1 d . . .
H33 H 0.3106 0.8800 0.7626 0.097 Uiso 1 1 calc R . .
C34 C 1.1344(12) 1.3355(6) 0.8740(10) 0.076(4) Uani 1 1 d U . .
H34 H 1.1334 1.3146 0.9352 0.091 Uiso 1 1 calc R . .
C35 C 1.0951(12) 1.3612(9) 0.7108(11) 0.098(4) Uani 1 1 d . . .
H35 H 1.0605 1.3624 0.6403 0.117 Uiso 1 1 calc R . .
C36 C 1.1819(12) 1.3997(7) 0.7595(10) 0.094(5) Uani 1 1 d . . .
H36 H 1.2204 1.4307 0.7290 0.112 Uiso 1 1 calc R . .
C37 C 0.0352(13) 0.8198(9) 0.6099(11) 0.108(3) Uani 1 1 d U . .
C38 C -0.1000(12) 0.8092(9) 0.6358(9) 0.105(2) Uani 1 1 d U . .
C39 C -0.1075(11) 0.8215(7) 0.7506(9) 0.102(2) Uani 1 1 d DU . .
C40 C -0.2490(10) 0.8342(7) 0.7481(9) 0.099(2) Uani 1 1 d DU . .
H40 H -0.2931 0.7954 0.7403 0.119 Uiso 1 1 calc R . .
C41 C -0.2962(10) 0.8679(8) 0.6534(9) 0.108(3) Uani 1 1 d DU . .
H41A H -0.2984 0.9106 0.6674 0.130 Uiso 1 1 calc R . .
H41B H -0.3815 0.8547 0.6209 0.130 Uiso 1 1 calc R . .
C42 C -0.1953(11) 0.8530(8) 0.5842(9) 0.115(3) Uani 1 1 d DU . .
H42A H -0.2390 0.8369 0.5183 0.138 Uiso 1 1 calc R . .
H42B H -0.1517 0.8895 0.5703 0.138 Uiso 1 1 calc R . .
C43 C -0.1283(19) 0.7464(11) 0.619(2) 0.268(17) Uani 1 1 d U . .
H43A H -0.0500 0.7238 0.6338 0.402 Uiso 1 1 calc R . .
H43B H -0.1687 0.7402 0.5477 0.402 Uiso 1 1 calc R . .
H43C H -0.1852 0.7335 0.6634 0.402 Uiso 1 1 calc R . .
C44 C -0.057(2) 0.7712(10) 0.8306(15) 0.195(10) Uani 1 1 d D . .
H44A H -0.0034 0.7886 0.8903 0.293 Uiso 1 1 calc R . .
H44B H -0.0082 0.7426 0.7993 0.293 Uiso 1 1 calc R . .
H44C H -0.1287 0.7513 0.8513 0.293 Uiso 1 1 calc R . .
C45 C -0.0318(13) 0.8755(9) 0.7914(15) 0.183(11) Uani 1 1 d DU . .
H45A H 0.0572 0.8691 0.7889 0.274 Uiso 1 1 calc R . .
H45B H -0.0409 0.8825 0.8618 0.274 Uiso 1 1 calc R . .
H45C H -0.0630 0.9097 0.7497 0.274 Uiso 1 1 calc R . .
C46 C 1.5332(16) 0.4628(12) -0.0518(15) 0.151(3) Uani 1 1 d U . .
C47 C 1.6603(14) 0.4609(9) -0.0876(13) 0.149(3) Uani 1 1 d DU . .
C48 C 1.6607(12) 0.4231(10) -0.1843(11) 0.136(3) Uani 1 1 d DU . .
C49 C 1.7910(11) 0.4390(10) -0.2195(10) 0.133(3) Uani 1 1 d U . .
H49 H 1.8552 0.4112 -0.1824 0.159 Uiso 1 1 calc R . .
C50 C 1.8294(12) 0.4991(9) -0.1788(11) 0.141(4) Uani 1 1 d U . .
H50A H 1.8353 0.5263 -0.2354 0.169 Uiso 1 1 calc R . .
H50B H 1.9125 0.4974 -0.1329 0.169 Uiso 1 1 calc R . .
C51 C 1.7210(13) 0.5215(7) -0.1166(12) 0.151(3) Uani 1 1 d DU . .
H51A H 1.7587 0.5439 -0.0549 0.182 Uiso 1 1 calc RD . .
H51B H 1.6575 0.5463 -0.1600 0.182 Uiso 1 1 calc R . .
C52 C 1.7526(12) 0.4429(8) 0.0019(10) 0.149(3) Uani 1 1 d . . .
H52A H 1.7126 0.4427 0.0618 0.223 Uiso 1 1 calc R . .
H52B H 1.8232 0.4706 0.0127 0.223 Uiso 1 1 calc RD . .
H52C H 1.7835 0.4034 -0.0091 0.223 Uiso 1 1 calc RD . .
C53 C 1.6441(15) 0.3537(10) -0.1616(13) 0.193(7) Uani 1 1 d . . .
H53A H 1.6823 0.3451 -0.0908 0.289 Uiso 1 1 calc RD . .
H53B H 1.6858 0.3303 -0.2070 0.289 Uiso 1 1 calc R . .
H53C H 1.5544 0.3438 -0.1733 0.289 Uiso 1 1 calc R . .
C54 C 1.5471(14) 0.4375(13) -0.2694(13) 0.193(7) Uani 1 1 d D . .
H54A H 1.5740 0.4371 -0.3353 0.289 Uiso 1 1 calc R . .
H54B H 1.5143 0.4765 -0.2575 0.289 Uiso 1 1 calc R . .
H54C H 1.4810 0.4080 -0.2694 0.289 Uiso 1 1 calc R . .
C55 C 1.7860(13) 0.4275(15) -0.3331(13) 0.128(4) Uani 1 1 d U . .
C56 C -0.2768(12) 0.8623(11) 0.8478(10) 0.099(2) Uani 1 1 d DU . .
N1 N 0.6491(10) 0.7057(6) 0.2493(10) 0.102(4) Uani 1 1 d . . .
N2 N 0.8053(11) 0.6571(5) 0.1267(9) 0.095(4) Uani 1 1 d . . .
N3 N 0.4842(9) 0.7284(5) 0.4742(9) 0.086(3) Uani 1 1 d U . .
N4 N 0.3367(10) 0.7881(7) 0.5212(10) 0.094(4) Uani 1 1 d . . .
N5 N 1.0630(9) 0.5647(6) 0.0461(8) 0.085(3) Uani 1 1 d . . .
N6 N 1.2037(9) 0.5046(6) -0.0079(9) 0.093(4) Uani 1 1 d . . .
N7 N 0.6543(10) 1.1203(5) 0.8010(9) 0.083(3) Uani 1 1 d . . .
N8 N 0.8263(10) 1.2108(5) 0.8280(9) 0.095(4) Uani 1 1 d . . .
N9 N 0.4576(8) 0.9881(5) 0.6903(7) 0.066(3) Uani 1 1 d . . .
N10 N 0.3248(8) 0.9184(7) 0.6209(8) 0.088(4) Uani 1 1 d . . .
N11 N 1.0638(9) 1.3199(5) 0.7783(8) 0.076(3) Uani 1 1 d . . .
N12 N 1.2047(9) 1.3848(5) 0.8670(8) 0.073(3) Uani 1 1 d U . .
O1 O 0.0483(7) 0.8479(5) 0.5345(6) 0.099(3) Uani 1 1 d . . .
O2 O 0.1316(9) 0.7932(6) 0.6709(7) 0.130(4) Uani 1 1 d . . .
O3 O -0.2798(9) 0.9079(7) 0.8719(12) 0.195(8) Uani 1 1 d U . .
O4 O -0.2968(12) 0.8136(7) 0.9087(8) 0.150(4) Uani 1 1 d U . .
O5 O 1.4828(7) 0.4271(7) -0.0217(6) 0.117(3) Uani 1 1 d U . .
O6 O 1.4547(16) 0.5049(8) -0.1088(13) 0.206(6) Uani 1 1 d U . .
O7 O 1.7847(15) 0.4690(10) -0.3914(11) 0.213(9) Uani 1 1 d U . .
O8 O 1.7802(9) 0.3777(6) -0.3695(7) 0.106(4) Uani 1 1 d . . .
O9 O 0.203(3) 0.6831(11) 0.7781(17) 0.41(2) Uani 1 1 d . . .
H9A H 0.1918 0.6540 0.7356 0.609 Uiso 1 1 d R . .
H9B H 0.1765 0.7139 0.7425 0.609 Uiso 1 1 d R . .
O10 O 0.3312(15) 0.7090(8) 0.0050(11) 0.228(7) Uani 1 1 d . . .
H10A H 0.2736 0.6952 -0.0433 0.341 Uiso 1 1 d R . .
H10B H 0.3251 0.7039 0.0682 0.341 Uiso 1 1 d R . .
O11 O 0.678(3) 0.6772(10) 0.8339(16) 0.385(15) Uani 1 1 d . . .
H11A H 0.6884 0.6406 0.8198 0.578 Uiso 1 1 d R . .
H11B H 0.6328 0.6848 0.8797 0.578 Uiso 1 1 d R . .
O12 O 0.526(5) 0.7580(16) 0.979(4) 0.75(4) Uani 1 1 d . . .
H12A H 0.5918 0.7653 0.9527 1.131 Uiso 1 1 d R . .
H12B H 0.4809 0.7310 0.9437 1.131 Uiso 1 1 d R . .
O13 O 0.359(6) 0.591(2) 0.720(4) 0.385(15) Uani 0.50 1 d P . .
H13A H 0.3894 0.5802 0.6669 0.578 Uiso 0.50 1 d PR . .
H13B H 0.4206 0.5987 0.7698 0.578 Uiso 0.50 1 d PR . .
O14 O 0.626(9) 0.563(3) 0.624(8) 0.75(4) Uani 0.50 1 d P . .
H14A H 0.5749 0.5715 0.6647 1.131 Uiso 0.50 1 d PR . .
H14B H 0.6559 0.5280 0.6370 1.131 Uiso 0.50 1 d PR . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O8 108.5(4) . 2_755 ?
O1 Zn1 N4 116.4(5) . . ?
O8 Zn1 N4 94.9(5) 2_755 . ?
O1 Zn1 N10 114.2(4) . . ?
O8 Zn1 N10 117.6(5) 2_755 . ?
N4 Zn1 N10 104.0(5) . . ?
O5 Zn2 O3 111.2(4) . 2_646 ?
O5 Zn2 N12 108.6(4) . 1_544 ?
O3 Zn2 N12 118.6(6) 2_646 1_544 ?
O5 Zn2 N6 124.1(5) . . ?
O3 Zn2 N6 90.6(5) 2_646 . ?
N12 Zn2 N6 103.5(4) 1_544 . ?
N1 C1 C2 125.4(14) . . ?
N1 C1 H1 117.3 . . ?
C2 C1 H1 117.3 . . ?
C3 C2 C1 118.5(12) . . ?
C3 C2 N3 120.8(13) . . ?
C1 C2 N3 120.6(14) . . ?
C2 C3 C4 120.7(14) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C12 118.5(13) . . ?
C5 C4 C3 122.1(16) . . ?
C12 C4 C3 119.3(14) . . ?
C4 C5 C6 122.8(16) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 122.9(15) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C11 124.6(13) . . ?
C8 C7 C6 122.8(13) . . ?
C11 C7 C6 112.4(12) . . ?
C7 C8 C9 118.2(12) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C10 119.8(11) . . ?
C8 C9 N5 120.6(12) . . ?
C10 C9 N5 119.6(12) . . ?
N2 C10 C9 121.9(12) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C7 C11 N2 121.0(11) . . ?
C7 C11 C12 123.1(13) . . ?
N2 C11 C12 115.8(13) . . ?
C4 C12 N1 123.4(12) . . ?
C4 C12 C11 119.8(13) . . ?
N1 C12 C11 116.9(12) . . ?
N4 C13 N3 109.0(13) . . ?
N4 C13 H13 125.5 . . ?
N3 C13 H13 125.5 . . ?
C15 C14 N3 101.4(14) . . ?
C15 C14 H14 129.3 . . ?
N3 C14 H14 129.3 . . ?
N4 C15 C14 115.1(15) . . ?
N4 C15 H15 122.5 . . ?
C14 C15 H15 122.5 . . ?
N6 C16 N5 116.3(14) . . ?
N6 C16 H16 121.8 . . ?
N5 C16 H16 121.8 . . ?
N5 C17 C18 111.1(14) . . ?
N5 C17 H17 124.4 . . ?
C18 C17 H17 124.4 . . ?
C17 C18 N6 104.1(12) . . ?
C17 C18 H18 128.0 . . ?
N6 C18 H18 128.0 . . ?
C20 C19 N7 120.8(12) . . ?
C20 C19 H19 119.6 . . ?
N7 C19 H19 119.6 . . ?
C21 C20 C19 122.0(14) . . ?
C21 C20 N9 120.3(12) . . ?
C19 C20 N9 117.5(13) . . ?
C20 C21 C22 120.0(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 123.8(13) . . ?
C21 C22 C30 117.0(12) . . ?
C23 C22 C30 119.0(12) . . ?
C24 C23 C22 120.3(14) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 123.3(14) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C29 C25 C26 120.5(13) . . ?
C29 C25 C24 117.0(14) . . ?
C26 C25 C24 122.4(13) . . ?
C25 C26 C27 119.5(12) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N11 C27 C26 122.9(12) . . ?
N11 C27 C28 118.3(12) . . ?
C26 C27 C28 118.7(13) . . ?
N8 C28 C27 123.4(12) . . ?
N8 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C25 C29 N8 123.6(13) . . ?
C25 C29 C30 123.2(12) . . ?
N8 C29 C30 113.2(12) . . ?
N7 C30 C22 124.0(13) . . ?
N7 C30 C29 119.0(12) . . ?
C22 C30 C29 116.9(12) . . ?
N10 C31 N9 108.8(12) . . ?
N10 C31 H31 125.6 . . ?
N9 C31 H31 125.6 . . ?
C33 C32 N9 108.2(11) . . ?
C33 C32 H32 125.9 . . ?
N9 C32 H32 125.9 . . ?
C32 C33 N10 106.6(12) . . ?
C32 C33 H33 126.7 . . ?
N10 C33 H33 126.7 . . ?
N12 C34 N11 110.9(12) . . ?
N12 C34 H34 124.5 . . ?
N11 C34 H34 124.5 . . ?
C36 C35 N11 110.9(12) . . ?
C36 C35 H35 124.6 . . ?
N11 C35 H35 124.6 . . ?
C35 C36 N12 107.3(13) . . ?
C35 C36 H36 126.4 . . ?
N12 C36 H36 126.4 . . ?
O1 C37 O2 122.8(12) . . ?
O1 C37 C38 120.9(14) . . ?
O2 C37 C38 116.2(15) . . ?
C43 C38 C42 117.9(16) . . ?
C43 C38 C39 106.0(16) . . ?
C42 C38 C39 99.9(11) . . ?
C43 C38 C37 106.8(14) . . ?
C42 C38 C37 112.3(14) . . ?
C39 C38 C37 113.8(11) . . ?
C45 C39 C40 108.6(12) . . ?
C45 C39 C38 111.8(12) . . ?
C40 C39 C38 104.1(9) . . ?
C45 C39 C44 104.3(14) . . ?
C40 C39 C44 111.1(12) . . ?
C38 C39 C44 116.9(14) . . ?
C41 C40 C39 107.1(9) . . ?
C41 C40 C56 115.3(13) . . ?
C39 C40 C56 114.0(10) . . ?
C41 C40 H40 106.6 . . ?
C39 C40 H40 106.6 . . ?
C56 C40 H40 106.6 . . ?
C40 C41 C42 102.9(11) . . ?
C40 C41 H41A 111.2 . . ?
C42 C41 H41A 111.2 . . ?
C40 C41 H41B 111.2 . . ?
C42 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
C38 C42 C41 111.0(11) . . ?
C38 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C38 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 O6 114.4(16) . . ?
O5 C46 C47 129(2) . . ?
O6 C46 C47 109.5(19) . . ?
C52 C47 C46 105.3(14) . . ?
C52 C47 C48 114.7(16) . . ?
C46 C47 C48 114.6(13) . . ?
C52 C47 C51 101.1(11) . . ?
C46 C47 C51 118.7(17) . . ?
C48 C47 C51 102.1(13) . . ?
C54 C48 C47 111.8(17) . . ?
C54 C48 C49 110.8(13) . . ?
C47 C48 C49 105.0(12) . . ?
C54 C48 C53 104.1(16) . . ?
C47 C48 C53 111.4(13) . . ?
C49 C48 C53 113.9(16) . . ?
C50 C49 C55 118.0(19) . . ?
C50 C49 C48 107.2(12) . . ?
C55 C49 C48 112.5(11) . . ?
C50 C49 H49 106.1 . . ?
C55 C49 H49 106.1 . . ?
C48 C49 H49 106.1 . . ?
C49 C50 C51 107.0(11) . . ?
C49 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
C47 C51 C50 102.6(13) . . ?
C47 C51 H51A 111.2 . . ?
C50 C51 H51A 111.2 . . ?
C47 C51 H51B 111.2 . . ?
C50 C51 H51B 111.2 . . ?
H51A C51 H51B 109.2 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C55 O8 117.7(17) . . ?
O7 C55 C49 120(3) . . ?
O8 C55 C49 123(3) . . ?
O3 C56 O4 123.9(15) . . ?
O3 C56 C40 131.7(19) . . ?
O4 C56 C40 104.3(16) . . ?
C1 N1 C12 112.6(13) . . ?
C10 N2 C11 114.4(12) . . ?
C13 N3 C14 109.0(10) . . ?
C13 N3 C2 124.4(12) . . ?
C14 N3 C2 126.3(12) . . ?
C15 N4 C13 105.1(13) . . ?
C15 N4 Zn1 131.6(11) . . ?
C13 N4 Zn1 121.6(12) . . ?
C17 N5 C16 102.9(11) . . ?
C17 N5 C9 127.8(13) . . ?
C16 N5 C9 129.2(12) . . ?
C16 N6 C18 105.5(13) . . ?
C16 N6 Zn2 122.7(12) . . ?
C18 N6 Zn2 131.6(8) . . ?
C30 N7 C19 115.9(11) . . ?
C28 N8 C29 114.2(12) . . ?
C31 N9 C32 107.0(12) . . ?
C31 N9 C20 125.8(11) . . ?
C32 N9 C20 126.5(10) . . ?
C31 N10 C33 109.3(11) . . ?
C31 N10 Zn1 125.6(9) . . ?
C33 N10 Zn1 124.4(11) . . ?
C27 N11 C35 130.1(12) . . ?
C27 N11 C34 124.6(12) . . ?
C35 N11 C34 105.3(12) . . ?
C34 N12 C36 105.5(11) . . ?
C34 N12 Zn2 124.8(9) . 1_566 ?
C36 N12 Zn2 129.4(10) . 1_566 ?
C37 O1 Zn1 116.7(8) . . ?
C56 O3 Zn2 121.6(16) . 2_656 ?
C46 O5 Zn2 124.7(16) . . ?
C55 O8 Zn1 123.4(13) . 2_745 ?
H9A O9 H9B 105.5 . . ?
H10A O10 H10B 120.2 . . ?
H11A O11 H11B 117.4 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 109.8 . . ?
H14A O14 H14B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.934(7) . ?
Zn1 O8 1.943(10) 2_755 ?
Zn1 N4 2.029(13) . ?
Zn1 N10 2.033(12) . ?
Zn2 O5 1.915(7) . ?
Zn2 O3 1.966(12) 2_646 ?
Zn2 N12 1.996(10) 1_544 ?
Zn2 N6 2.001(13) . ?
C1 N1 1.340(15) . ?
C1 C2 1.393(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(17) . ?
C2 N3 1.454(15) . ?
C3 C4 1.357(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.312(19) . ?
C4 C12 1.356(18) . ?
C5 C6 1.356(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.459(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.314(15) . ?
C7 C11 1.332(17) . ?
C8 C9 1.375(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(18) . ?
C9 N5 1.427(14) . ?
C10 N2 1.382(14) . ?
C10 H10 0.9300 . ?
C11 N2 1.438(16) . ?
C11 C12 1.462(14) . ?
C12 N1 1.436(17) . ?
C13 N4 1.355(14) . ?
C13 N3 1.378(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(2) . ?
C14 N3 1.409(15) . ?
C14 H14 0.9300 . ?
C15 N4 1.33(2) . ?
C15 H15 0.9300 . ?
C16 N6 1.254(13) . ?
C16 N5 1.355(16) . ?
C16 H16 0.9300 . ?
C17 N5 1.329(16) . ?
C17 C18 1.387(17) . ?
C17 H17 0.9300 . ?
C18 N6 1.421(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(17) . ?
C19 N7 1.398(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.332(16) . ?
C20 N9 1.469(16) . ?
C21 C22 1.388(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.415(17) . ?
C22 C30 1.419(16) . ?
C23 C24 1.349(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.423(17) . ?
C24 H24 0.9300 . ?
C25 C29 1.332(16) . ?
C25 C26 1.382(17) . ?
C26 C27 1.385(16) . ?
C26 H26 0.9300 . ?
C27 N11 1.347(15) . ?
C27 C28 1.402(16) . ?
C28 N8 1.378(15) . ?
C28 H28 0.9300 . ?
C29 N8 1.434(15) . ?
C29 C30 1.472(18) . ?
C30 N7 1.354(14) . ?
C31 N10 1.313(17) . ?
C31 N9 1.366(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.354(16) . ?
C32 N9 1.378(15) . ?
C32 H32 0.9300 . ?
C33 N10 1.384(14) . ?
C33 H33 0.9300 . ?
C34 N12 1.340(15) . ?
C34 N11 1.380(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.330(18) . ?
C35 N11 1.362(18) . ?
C35 H35 0.9300 . ?
C36 N12 1.425(14) . ?
C36 H36 0.9300 . ?
C37 O1 1.201(17) . ?
C37 O2 1.315(17) . ?
C37 C38 1.551(17) . ?
C38 C43 1.44(3) . ?
C38 C42 1.48(2) . ?
C38 C39 1.548(16) . ?
C39 C45 1.489(15) . ?
C39 C40 1.520(15) . ?
C39 C44 1.561(15) . ?
C40 C41 1.458(17) . ?
C40 C56 1.527(14) . ?
C40 H40 0.9800 . ?
C41 C42 1.563(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O5 1.07(2) . ?
C46 O6 1.38(2) . ?
C46 C47 1.51(2) . ?
C47 C52 1.436(19) . ?
C47 C48 1.52(2) . ?
C47 C51 1.574(16) . ?
C48 C54 1.514(16) . ?
C48 C49 1.576(15) . ?
C48 C53 1.59(3) . ?
C49 C50 1.47(2) . ?
C49 C55 1.503(19) . ?
C49 H49 0.9800 . ?
C50 C51 1.608(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O7 1.20(3) . ?
C55 O8 1.21(3) . ?
C56 O3 1.07(2) . ?
C56 O4 1.39(2) . ?
N12 Zn2 1.996(10) 1_566 ?
O3 Zn2 1.966(12) 2_656 ?
O8 Zn1 1.943(10) 2_745 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8501 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8499 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8501 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8499 . ?
