#------------------------------------------------------------------------------
#$Date: 2018-01-24 07:48:16 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/00/7230008.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_7230008
loop_
_publ_author_name
'Liu, Siyu'
'Guo, Mingming'
'Guo, Huadong'
'Sun, Yingying'
'Guo, Xianmin'
'Sun, Shaowen'
'Alexandrov, Eugeny V.'
_publ_section_title
;
 Structural diversity of six metal--organic frameworks from a rigid
 bisimidazole ligand and their adsorption of organic dyes
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4039
_journal_paper_doi               10.1039/C7RA11754J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C74 H68 Cd2 N12 O14'
_chemical_formula_sum            'C74 H68 Cd2 N12 O14'
_chemical_formula_weight         1574.20
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6567(5)
_cell_length_b                   27.1818(11)
_cell_length_c                   11.3231(5)
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.92
_cell_volume                     3539.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25903
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+3.9712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                7278
_reflns_number_total             8764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra11754j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7230008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.6740(2) 0.18954(9) 0.9692(2) 0.0189(5) Uani 1 1 d .
C2 C 0.7617(2) 0.21623(9) 1.0583(2) 0.0185(5) Uani 1 1 d .
C3 C 0.7272(2) 0.25480(9) 1.1258(2) 0.0217(5) Uani 1 1 d .
H3 H 0.6494 0.2639 1.1165 0.026 Uiso 1 1 calc R
C4 C 0.8095(2) 0.27955(9) 1.2069(2) 0.0213(5) Uani 1 1 d .
H4 H 0.7868 0.3056 1.2512 0.026 Uiso 1 1 calc R
C5 C 0.9263(2) 0.26546(9) 1.2223(2) 0.0190(5) Uani 1 1 d .
C6 C 0.9600(2) 0.22627(9) 1.1561(2) 0.0208(5) Uani 1 1 d .
H6 H 1.0373 0.2162 1.1677 0.025 Uiso 1 1 calc R
C7 C 0.8783(2) 0.20230(9) 1.0730(2) 0.0205(5) Uani 1 1 d .
H7 H 0.9013 0.1769 1.0270 0.025 Uiso 1 1 calc R
C8 C 1.0146(2) 0.29288(9) 1.3082(2) 0.0206(5) Uani 1 1 d .
C9 C 1.1050(2) 0.26356(9) 1.3870(2) 0.0191(5) Uani 1 1 d .
C10 C 1.0743(2) 0.21928(9) 1.4347(2) 0.0224(5) Uani 1 1 d .
H10 H 1.0003 0.2063 1.4107 0.027 Uiso 1 1 calc R
C11 C 1.1543(2) 0.19430(9) 1.5185(2) 0.0212(5) Uani 1 1 d .
H11 H 1.1324 0.1657 1.5540 0.025 Uiso 1 1 calc R
C12 C 1.2666(2) 0.21220(9) 1.5488(2) 0.0184(5) Uani 1 1 d .
C13 C 1.2993(2) 0.25518(9) 1.4961(2) 0.0219(5) Uani 1 1 d .
H13 H 1.3757 0.2663 1.5136 0.026 Uiso 1 1 calc R
C14 C 1.2181(2) 0.28138(9) 1.4174(2) 0.0219(5) Uani 1 1 d .
H14 H 1.2391 0.3108 1.3850 0.026 Uiso 1 1 calc R
C15 C 1.3524(2) 0.18583(9) 1.6414(2) 0.0190(5) Uani 1 1 d .
C16 C 0.5460(2) 0.04280(10) 0.6589(2) 0.0246(5) Uani 1 1 d .
H16 H 0.4709 0.0320 0.6619 0.030 Uiso 1 1 calc R
C17 C 0.6286(2) 0.01668(10) 0.6150(2) 0.0254(5) Uani 1 1 d .
H17 H 0.6212 -0.0149 0.5831 0.030 Uiso 1 1 calc R
C18 C 0.6985(2) 0.08858(9) 0.6783(2) 0.0235(5) Uani 1 1 d .
H18 H 0.7493 0.1149 0.6969 0.028 Uiso 1 1 calc R
C19 C 0.8357(2) 0.03491(9) 0.5920(2) 0.0183(5) Uani 1 1 d .
C20 C 0.8440(2) -0.00501(9) 0.5199(2) 0.0192(5) Uani 1 1 d .
H20 H 0.7797 -0.0251 0.4963 0.023 Uiso 1 1 calc R
C21 C 0.9510(2) -0.01544(9) 0.4818(2) 0.0189(5) Uani 1 1 d .
C22 C 0.9630(2) -0.05579(9) 0.4049(2) 0.0217(5) Uani 1 1 d .
H22 H 0.8994 -0.0759 0.3789 0.026 Uiso 1 1 calc R
C23 C 1.0670(2) -0.06538(9) 0.3687(2) 0.0218(5) Uani 1 1 d .
H23 H 1.0738 -0.0919 0.3184 0.026 Uiso 1 1 calc R
C24 C 0.4190(2) 0.04676(12) 1.0894(3) 0.0364(7) Uani 1 1 d .
H24 H 0.4324 0.0292 1.1608 0.044 Uiso 1 1 calc R
C25 C 0.4958(2) 0.07566(12) 1.0434(3) 0.0333(6) Uani 1 1 d .
H25 H 0.5724 0.0814 1.0791 0.040 Uiso 1 1 calc R
C26 C 0.3359(2) 0.07826(10) 0.9173(2) 0.0237(5) Uani 1 1 d .
H26 H 0.2808 0.0856 0.8505 0.028 Uiso 1 1 calc R
C27 C 0.2090(2) 0.02463(10) 1.0152(2) 0.0243(5) Uani 1 1 d .
C28 C 0.1068(2) 0.04931(9) 0.9798(2) 0.0230(5) Uani 1 1 d .
H28 H 0.1079 0.0820 0.9556 0.028 Uiso 1 1 calc R
C29 C -0.0003(2) 0.02498(9) 0.9802(2) 0.0222(5) Uani 1 1 d .
C30 C -0.1086(2) 0.04870(10) 0.9429(2) 0.0248(5) Uani 1 1 d .
H30 H -0.1098 0.0811 0.9166 0.030 Uiso 1 1 calc R
C31 C -0.2110(2) 0.02471(10) 0.9449(2) 0.0257(5) Uani 1 1 d .
H31 H -0.2815 0.0406 0.9203 0.031 Uiso 1 1 calc R
C32 C 0.4097(4) 0.12395(11) 1.4127(3) 0.0467(9) Uani 1 1 d .
H32 H 0.4785 0.1257 1.4673 0.056 Uiso 1 1 calc R
C33 C 0.2916(4) 0.15340(19) 1.2317(5) 0.0734(13) Uani 1 1 d .
H33A H 0.2980 0.1772 1.1705 0.110 Uiso 1 1 calc R
H33B H 0.2266 0.1615 1.2702 0.110 Uiso 1 1 calc R
H33C H 0.2802 0.1213 1.1963 0.110 Uiso 1 1 calc R
C34 C 0.4830(4) 0.18971(14) 1.3009(4) 0.0656(12) Uani 1 1 d .
H34A H 0.4569 0.2073 1.2279 0.098 Uiso 1 1 calc R
H34B H 0.5551 0.1735 1.2956 0.098 Uiso 1 1 calc R
H34C H 0.4941 0.2123 1.3669 0.098 Uiso 1 1 calc R
C35 C 0.7849(7) 0.03893(19) 1.2526(4) 0.098(2) Uani 1 1 d .
H35 H 0.8251 0.0139 1.2209 0.117 Uiso 1 1 calc R
C36 C 0.7820(5) 0.1221(2) 1.3365(5) 0.0938(19) Uani 1 1 d .
H36A H 0.8323 0.1501 1.3526 0.141 Uiso 1 1 calc R
H36B H 0.7607 0.1105 1.4100 0.141 Uiso 1 1 calc R
H36C H 0.7132 0.1313 1.2823 0.141 Uiso 1 1 calc R
C37 C 0.9617(5) 0.09040(18) 1.2710(4) 0.0789(15) Uani 1 1 d .
H37A H 0.9846 0.1231 1.2965 0.118 Uiso 1 1 calc R
H37B H 0.9708 0.0862 1.1889 0.118 Uiso 1 1 calc R
H37C H 1.0096 0.0670 1.3199 0.118 Uiso 1 1 calc R
N1 N 0.59055(18) 0.08800(8) 0.69863(19) 0.0220(4) Uani 1 1 d .
N2 N 0.72625(18) 0.04634(7) 0.62722(18) 0.0201(4) Uani 1 1 d .
N3 N 0.44307(18) 0.09520(8) 0.9360(2) 0.0248(5) Uani 1 1 d .
N4 N 0.31673(18) 0.04877(8) 1.0082(2) 0.0257(5) Uani 1 1 d .
N5 N 0.3970(3) 0.15361(9) 1.3191(2) 0.0375(6) Uani 1 1 d .
N6 N 0.8428(4) 0.08281(12) 1.2825(3) 0.0628(10) Uani 1 1 d .
O1 O 0.70665(15) 0.15342(6) 0.91314(16) 0.0237(4) Uani 1 1 d .
O2 O 0.57003(16) 0.20443(7) 0.95233(18) 0.0302(4) Uani 1 1 d .
O3 O 1.31676(15) 0.15209(7) 1.70158(16) 0.0248(4) Uani 1 1 d .
O4 O 1.45719(15) 0.19932(7) 1.65581(17) 0.0265(4) Uani 1 1 d .
O5 O 1.01145(17) 0.33780(7) 1.31519(17) 0.0287(4) Uani 1 1 d .
O6 O 0.3350(3) 0.09398(9) 1.4318(3) 0.0646(8) Uani 1 1 d .
O7 O 0.6805(4) 0.03059(18) 1.2658(4) 0.128(2) Uani 1 1 d .
Cd1 Cd 0.513288(14) 0.144938(6) 0.807433(15) 0.01618(6) Uani 1 1 d .
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'
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
O1 C1 O2 122.3(2) . .
O1 C1 C2 119.1(2) . .
O2 C1 C2 118.6(2) . .
O1 C1 Cd1 62.57(13) . .
O2 C1 Cd1 59.74(13) . .
C2 C1 Cd1 177.90(17) . .
C7 C2 C3 120.1(2) . .
C7 C2 C1 119.5(2) . .
C3 C2 C1 120.4(2) . .
C4 C3 C2 119.8(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.2(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 119.8(2) . .
C6 C5 C8 120.3(2) . .
C4 C5 C8 119.9(2) . .
C7 C6 C5 120.0(2) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.1(2) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O5 C8 C9 121.3(2) . .
O5 C8 C5 120.9(2) . .
C9 C8 C5 117.8(2) . .
C10 C9 C14 119.9(2) . .
C10 C9 C8 119.5(2) . .
C14 C9 C8 120.6(2) . .
C9 C10 C11 120.0(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 119.8(2) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.1(2) . .
C11 C12 C15 119.9(2) . .
C13 C12 C15 120.0(2) . .
C14 C13 C12 120.0(2) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C9 120.0(2) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
O3 C15 O4 122.9(2) . .
O3 C15 C12 119.0(2) . .
O4 C15 C12 118.1(2) . .
O3 C15 Cd1 64.51(13) . 1_656
O4 C15 Cd1 58.38(13) . 1_656
C12 C15 Cd1 175.95(17) . 1_656
C17 C16 N1 109.5(2) . .
C17 C16 H16 125.2 . .
N1 C16 H16 125.2 . .
C16 C17 N2 106.3(2) . .
C16 C17 H17 126.9 . .
N2 C17 H17 126.9 . .
N1 C18 N2 111.6(2) . .
N1 C18 H18 124.2 . .
N2 C18 H18 124.2 . .
C20 C19 C23 121.2(2) . 3_756
C20 C19 N2 119.4(2) . .
C23 C19 N2 119.4(2) 3_756 .
C19 C20 C21 119.5(2) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C22 121.5(2) . .
C20 C21 C21 120.0(3) . 3_756
C22 C21 C21 118.5(3) . 3_756
C23 C22 C21 120.8(2) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C19 119.9(2) . 3_756
C22 C23 H23 120.0 . .
C19 C23 H23 120.0 3_756 .
C25 C24 N4 105.9(2) . .
C25 C24 H24 127.1 . .
N4 C24 H24 127.1 . .
C24 C25 N3 109.5(2) . .
C24 C25 H25 125.2 . .
N3 C25 H25 125.2 . .
N3 C26 N4 110.8(2) . .
N3 C26 H26 124.6 . .
N4 C26 H26 124.6 . .
C28 C27 C31 121.8(2) . 3_557
C28 C27 N4 119.3(2) . .
C31 C27 N4 118.9(2) 3_557 .
C27 C28 C29 119.8(2) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 122.0(2) . .
C28 C29 C29 119.1(3) . 3_557
C30 C29 C29 118.9(3) . 3_557
C31 C30 C29 121.1(2) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C27 119.3(2) . 3_557
C30 C31 H31 120.3 . .
C27 C31 H31 120.3 3_557 .
O6 C32 N5 123.5(4) . .
O6 C32 H32 118.2 . .
N5 C32 H32 118.2 . .
N5 C33 H33A 109.5 . .
N5 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N5 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N5 C34 H34A 109.5 . .
N5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O7 C35 N6 124.3(6) . .
O7 C35 H35 117.9 . .
N6 C35 H35 117.9 . .
N6 C36 H36A 109.5 . .
N6 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N6 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N6 C37 H37A 109.5 . .
N6 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N6 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C18 N1 C16 105.9(2) . .
C18 N1 Cd1 124.47(17) . .
C16 N1 Cd1 128.78(17) . .
C18 N2 C17 106.7(2) . .
C18 N2 C19 126.3(2) . .
C17 N2 C19 127.0(2) . .
C26 N3 C25 106.4(2) . .
C26 N3 Cd1 123.05(17) . .
C25 N3 Cd1 130.53(18) . .
C26 N4 C24 107.3(2) . .
C26 N4 C27 124.8(2) . .
C24 N4 C27 127.9(2) . .
C32 N5 C34 122.8(3) . .
C32 N5 C33 121.2(3) . .
C34 N5 C33 115.9(3) . .
C35 N6 C37 123.0(5) . .
C35 N6 C36 118.5(5) . .
C37 N6 C36 118.4(4) . .
C1 O1 Cd1 89.41(14) . .
C1 O2 Cd1 92.25(15) . .
C15 O3 Cd1 87.53(14) . 1_656
C15 O4 Cd1 93.53(15) . 1_656
N3 Cd1 N1 99.33(8) . .
N3 Cd1 O4 142.34(7) . 1_454
N1 Cd1 O4 97.16(7) . 1_454
N3 Cd1 O2 93.05(8) . .
N1 Cd1 O2 140.44(7) . .
O4 Cd1 O2 95.40(7) 1_454 .
N3 Cd1 O1 98.52(7) . .
N1 Cd1 O1 84.92(7) . .
O4 Cd1 O1 116.53(6) 1_454 .
O2 Cd1 O1 56.02(6) . .
N3 Cd1 O3 87.32(7) . 1_454
N1 Cd1 O3 102.44(7) . 1_454
O4 Cd1 O3 56.05(6) 1_454 1_454
O2 Cd1 O3 115.62(6) . 1_454
O1 Cd1 O3 169.82(6) . 1_454
N3 Cd1 C15 114.84(8) . 1_454
N1 Cd1 C15 101.43(7) . 1_454
O4 Cd1 C15 28.09(7) 1_454 1_454
O2 Cd1 C15 107.08(7) . 1_454
O1 Cd1 C15 144.14(7) . 1_454
O3 Cd1 C15 27.96(7) 1_454 1_454
N3 Cd1 C1 96.75(8) . .
N1 Cd1 C1 112.71(7) . .
O4 Cd1 C1 107.65(7) 1_454 .
O2 Cd1 C1 28.01(7) . .
O1 Cd1 C1 28.01(6) . .
O3 Cd1 C1 143.32(7) 1_454 .
C15 Cd1 C1 128.57(7) 1_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.261(3) .
C1 O2 1.262(3) .
C1 C2 1.500(3) .
C1 Cd1 2.686(2) .
C2 C7 1.394(3) .
C2 C3 1.395(3) .
C3 C4 1.389(4) .
C3 H3 0.9300 .
C4 C5 1.397(3) .
C4 H4 0.9300 .
C5 C6 1.396(3) .
C5 C8 1.495(3) .
C6 C7 1.387(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O5 1.225(3) .
C8 C9 1.494(3) .
C9 C10 1.390(3) .
C9 C14 1.394(3) .
C10 C11 1.394(3) .
C10 H10 0.9300 .
C11 C12 1.386(3) .
C11 H11 0.9300 .
C12 C13 1.393(3) .
C12 C15 1.506(3) .
C13 C14 1.386(3) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O3 1.253(3) .
C15 O4 1.260(3) .
C15 Cd1 2.671(2) 1_656
C16 C17 1.355(4) .
C16 N1 1.380(3) .
C16 H16 0.9300 .
C17 N2 1.383(3) .
C17 H17 0.9300 .
C18 N1 1.316(3) .
C18 N2 1.349(3) .
C18 H18 0.9300 .
C19 C20 1.371(3) .
C19 C23 1.417(3) 3_756
C19 N2 1.432(3) .
C20 C21 1.414(3) .
C20 H20 0.9300 .
C21 C22 1.421(3) .
C21 C21 1.424(5) 3_756
C22 C23 1.366(3) .
C22 H22 0.9300 .
C23 C19 1.417(3) 3_756
C23 H23 0.9300 .
C24 C25 1.357(4) .
C24 N4 1.382(3) .
C24 H24 0.9300 .
C25 N3 1.377(3) .
C25 H25 0.9300 .
C26 N3 1.316(3) .
C26 N4 1.351(3) .
C26 H26 0.9300 .
C27 C28 1.368(4) .
C27 C31 1.414(4) 3_557
C27 N4 1.430(3) .
C28 C29 1.414(3) .
C28 H28 0.9300 .
C29 C30 1.419(3) .
C29 C29 1.430(5) 3_557
C30 C31 1.363(4) .
C30 H30 0.9300 .
C31 C27 1.414(4) 3_557
C31 H31 0.9300 .
C32 O6 1.237(4) .
C32 N5 1.321(4) .
C32 H32 0.9300 .
C33 N5 1.446(5) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N5 1.441(4) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 O7 1.271(8) .
C35 N6 1.385(7) .
C35 H35 0.9300 .
C36 N6 1.469(6) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N6 1.427(6) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
N1 Cd1 2.256(2) .
N3 Cd1 2.238(2) .
O1 Cd1 2.3840(18) .
O2 Cd1 2.3215(19) .
O3 Cd1 2.4132(18) 1_656
O4 Cd1 2.2787(18) 1_656
Cd1 O4 2.2787(18) 1_454
Cd1 O3 2.4132(18) 1_454
Cd1 C15 2.671(2) 1_454
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 3.3(3) . .
O2 C1 C2 C7 -176.1(2) . .
Cd1 C1 C2 C7 -140(4) . .
O1 C1 C2 C3 -176.9(2) . .
O2 C1 C2 C3 3.7(3) . .
Cd1 C1 C2 C3 40(5) . .
C7 C2 C3 C4 0.6(4) . .
C1 C2 C3 C4 -179.3(2) . .
C2 C3 C4 C5 -1.0(4) . .
C3 C4 C5 C6 -0.2(4) . .
C3 C4 C5 C8 178.9(2) . .
C4 C5 C6 C7 1.7(4) . .
C8 C5 C6 C7 -177.4(2) . .
C5 C6 C7 C2 -2.1(4) . .
C3 C2 C7 C6 1.0(4) . .
C1 C2 C7 C6 -179.2(2) . .
C6 C5 C8 O5 138.0(3) . .
C4 C5 C8 O5 -41.1(4) . .
C6 C5 C8 C9 -43.3(3) . .
C4 C5 C8 C9 137.6(2) . .
O5 C8 C9 C10 140.1(3) . .
C5 C8 C9 C10 -38.6(3) . .
O5 C8 C9 C14 -36.8(4) . .
C5 C8 C9 C14 144.5(2) . .
C14 C9 C10 C11 3.9(4) . .
C8 C9 C10 C11 -172.9(2) . .
C9 C10 C11 C12 -3.8(4) . .
C10 C11 C12 C13 0.3(4) . .
C10 C11 C12 C15 178.7(2) . .
C11 C12 C13 C14 3.1(4) . .
C15 C12 C13 C14 -175.3(2) . .
C12 C13 C14 C9 -2.9(4) . .
C10 C9 C14 C13 -0.6(4) . .
C8 C9 C14 C13 176.2(2) . .
C11 C12 C15 O3 -9.8(3) . .
C13 C12 C15 O3 168.6(2) . .
C11 C12 C15 O4 171.2(2) . .
C13 C12 C15 O4 -10.4(3) . .
C11 C12 C15 Cd1 -160(2) . 1_656
C13 C12 C15 Cd1 18(2) . 1_656
N1 C16 C17 N2 -0.3(3) . .
C23 C19 C20 C21 -1.4(4) 3_756 .
N2 C19 C20 C21 177.9(2) . .
C19 C20 C21 C22 -178.6(2) . .
C19 C20 C21 C21 0.0(4) . 3_756
C20 C21 C22 C23 180.0(2) . .
C21 C21 C22 C23 1.4(4) 3_756 .
C21 C22 C23 C19 0.0(4) . 3_756
N4 C24 C25 N3 -0.1(4) . .
C31 C27 C28 C29 -1.4(4) 3_557 .
N4 C27 C28 C29 176.6(2) . .
C27 C28 C29 C30 -179.2(3) . .
C27 C28 C29 C29 1.2(4) . 3_557
C28 C29 C30 C31 -179.4(3) . .
C29 C29 C30 C31 0.3(5) 3_557 .
C29 C30 C31 C27 0.0(4) . 3_557
N2 C18 N1 C16 0.2(3) . .
N2 C18 N1 Cd1 170.22(16) . .
C17 C16 N1 C18 0.0(3) . .
C17 C16 N1 Cd1 -169.36(19) . .
N1 C18 N2 C17 -0.4(3) . .
N1 C18 N2 C19 179.2(2) . .
C16 C17 N2 C18 0.4(3) . .
C16 C17 N2 C19 -179.2(2) . .
C20 C19 N2 C18 -167.0(2) . .
C23 C19 N2 C18 12.4(4) 3_756 .
C20 C19 N2 C17 12.6(4) . .
C23 C19 N2 C17 -168.1(2) 3_756 .
N4 C26 N3 C25 0.3(3) . .
N4 C26 N3 Cd1 179.40(17) . .
C24 C25 N3 C26 -0.1(4) . .
C24 C25 N3 Cd1 -179.1(2) . .
N3 C26 N4 C24 -0.4(3) . .
N3 C26 N4 C27 179.9(2) . .
C25 C24 N4 C26 0.3(3) . .
C25 C24 N4 C27 -179.9(3) . .
C28 C27 N4 C26 -40.1(4) . .
C31 C27 N4 C26 137.9(3) 3_557 .
C28 C27 N4 C24 140.1(3) . .
C31 C27 N4 C24 -41.8(4) 3_557 .
O6 C32 N5 C34 177.4(3) . .
O6 C32 N5 C33 0.9(5) . .
O7 C35 N6 C37 177.5(4) . .
O7 C35 N6 C36 2.0(6) . .
O2 C1 O1 Cd1 0.8(2) . .
C2 C1 O1 Cd1 -178.57(19) . .
O1 C1 O2 Cd1 -0.8(3) . .
C2 C1 O2 Cd1 178.55(18) . .
O4 C15 O3 Cd1 1.2(2) . 1_656
C12 C15 O3 Cd1 -177.78(19) . 1_656
O3 C15 O4 Cd1 -1.3(3) . 1_656
C12 C15 O4 Cd1 177.71(18) . 1_656
C26 N3 Cd1 N1 -92.6(2) . .
C25 N3 Cd1 N1 86.3(3) . .
C26 N3 Cd1 O4 22.2(3) . 1_454
C25 N3 Cd1 O4 -158.9(2) . 1_454
C26 N3 Cd1 O2 125.1(2) . .
C25 N3 Cd1 O2 -56.0(3) . .
C26 N3 Cd1 O1 -178.8(2) . .
C25 N3 Cd1 O1 0.1(3) . .
C26 N3 Cd1 O3 9.6(2) . 1_454
C25 N3 Cd1 O3 -171.5(3) . 1_454
C26 N3 Cd1 C15 14.7(2) . 1_454
C25 N3 Cd1 C15 -166.4(2) . 1_454
C26 N3 Cd1 C1 153.0(2) . .
C25 N3 Cd1 C1 -28.1(3) . .
C18 N1 Cd1 N3 -127.2(2) . .
C16 N1 Cd1 N3 40.4(2) . .
C18 N1 Cd1 O4 86.8(2) . 1_454
C16 N1 Cd1 O4 -105.6(2) . 1_454
C18 N1 Cd1 O2 -20.7(3) . .
C16 N1 Cd1 O2 146.90(19) . .
C18 N1 Cd1 O1 -29.3(2) . .
C16 N1 Cd1 O1 138.3(2) . .
C18 N1 Cd1 O3 143.6(2) . 1_454
C16 N1 Cd1 O3 -48.9(2) . 1_454
C18 N1 Cd1 C15 115.0(2) . 1_454
C16 N1 Cd1 C15 -77.4(2) . 1_454
C18 N1 Cd1 C1 -25.7(2) . .
C16 N1 Cd1 C1 141.8(2) . .
C1 O2 Cd1 N3 98.64(16) . .
C1 O2 Cd1 N1 -10.0(2) . .
C1 O2 Cd1 O4 -118.09(15) . 1_454
C1 O2 Cd1 O1 0.42(14) . .
C1 O2 Cd1 O3 -172.86(14) . 1_454
C1 O2 Cd1 C15 -144.20(15) . 1_454
C1 O1 Cd1 N3 -88.36(15) . .
C1 O1 Cd1 N1 172.95(15) . .
C1 O1 Cd1 O4 77.48(15) . 1_454
C1 O1 Cd1 O2 -0.42(14) . .
C1 O1 Cd1 O3 36.2(4) . 1_454
C1 O1 Cd1 C15 70.45(18) . 1_454
O1 C1 Cd1 N3 95.47(15) . .
O2 C1 Cd1 N3 -83.79(16) . .
C2 C1 Cd1 N3 -121(5) . .
O1 C1 Cd1 N1 -7.62(16) . .
O2 C1 Cd1 N1 173.13(15) . .
C2 C1 Cd1 N1 136(5) . .
O1 C1 Cd1 O4 -113.57(14) . 1_454
O2 C1 Cd1 O4 67.17(16) . 1_454
C2 C1 Cd1 O4 30(5) . 1_454
O1 C1 Cd1 O2 179.3(2) . .
C2 C1 Cd1 O2 -37(4) . .
O2 C1 Cd1 O1 -179.3(2) . .
C2 C1 Cd1 O1 143(5) . .
O1 C1 Cd1 O3 -169.94(12) . 1_454
O2 C1 Cd1 O3 10.8(2) . 1_454
C2 C1 Cd1 O3 -26(5) . 1_454
O1 C1 Cd1 C15 -135.09(14) . 1_454
O2 C1 Cd1 C15 45.65(18) . 1_454
C2 C1 Cd1 C15 8(5) . 1_454
