#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:41:46 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350434.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_4350434
loop_
_publ_author_name
'Wu, Chuan-De'
'Zhang, Lin'
'Lin, Wenbin'
_publ_section_title
;
 1D and 2D homochiral metal-organic frameworks built from a new chiral
 elongated binaphthalene-derived bipyridine.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7278
_journal_page_last               7285
_journal_paper_doi               10.1021/ic060891x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C77 H70 Cd2 Cl4 N8 O20'
_chemical_formula_weight         1794.01
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_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                 98.1430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1608(2)
_cell_length_b                   19.3673(4)
_cell_length_c                   24.6754(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.50
_cell_volume                     4333.77(16)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45765
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         15197
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1264P)²+1.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                8359
_reflns_number_total             15197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060891xsi20060522_093831.cif
_cod_data_source_block           Compound_3
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4350434
_refine_ls_r_factor_ref          0.1663
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
Cd1 Cd 0.31499(14) 0.82533(6) 0.01451(3) 0.0820(4) Uani 1 1 d .
Cd2 Cd 0.19697(13) 1.15302(6) -0.75731(3) 0.0790(4) Uani 1 1 d .
O1 O 0.559(2) 0.7837(10) 0.0374(8) 0.153(7) Uani 1 1 d .
O3 O 0.2181(17) 0.9353(9) 0.0076(5) 0.112(5) Uani 1 1 d .
O4 O 0.3826(12) 1.2413(6) -0.7294(5) 0.090(3) Uani 1 1 d .
O6 O 0.3469(12) 1.3487(6) -0.7194(4) 0.083(3) Uani 1 1 d .
O7 O 0.1644(11) 1.2813(6) -0.7491(3) 0.075(3) Uani 1 1 d .
O8 O 0.535(2) 0.8921(10) 0.0362(6) 0.133(5) Uani 1 1 d .
O9 O -0.019(2) 0.9578(9) 0.0117(5) 0.129(5) Uani 1 1 d .
O10 O 0.0491(13) 0.8567(8) 0.0037(3) 0.091(4) Uani 1 1 d .
O11 O 0.0044(10) 0.7970(5) -0.5435(3) 0.073(3) Uani 1 1 d .
O12 O 0.4123(14) 0.8001(10) -0.4503(4) 0.175(9) Uani 1 1 d .
O13 O 0.1968(11) 1.2288(5) -0.2326(3) 0.070(3) Uani 1 1 d .
O14 O 0.2978(12) 1.0836(7) -0.2852(4) 0.101(4) Uani 1 1 d .
O15 O 0.744(3) 0.8379(13) 0.0752(8) 0.202(9) Uani 1 1 d .
N1 N 0.3070(13) 0.8254(9) -0.0778(4) 0.088(4) Uani 1 1 d .
N2 N 0.2767(13) 0.8278(8) -0.8962(4) 0.070(3) Uani 1 1 d .
N3 N 0.1312(13) 1.1446(7) -0.6715(4) 0.066(3) Uani 1 1 d .
N4 N 0.2070(14) 1.1616(8) 0.1508(4) 0.073(3) Uani 1 1 d .
N5 N 0.616(3) 0.8396(17) 0.0497(9) 0.153(9) Uani 1 1 d .
N6 N 0.2970(14) 1.2914(10) -0.7334(4) 0.069(3) Uani 1 1 d .
N8 N 0.098(3) 0.9232(11) 0.0097(5) 0.121(9) Uani 1 1 d .
C1 C 0.2913(15) 0.8319(13) -0.2510(5) 0.111(8) Uani 1 1 d .
H1A H 0.3833 0.8254 -0.2638 0.133 Uiso 1 1 calc R
C2 C 0.185(2) 0.7858(12) -0.8763(6) 0.109(6) Uani 1 1 d .
H2A H 0.1339 0.7522 -0.8999 0.131 Uiso 1 1 calc R
C3 C 0.2908(14) 0.8325(14) -0.1919(4) 0.110(7) Uani 1 1 d .
C4 C 0.1594(19) 0.7885(10) -0.8227(6) 0.095(5) Uani 1 1 d .
H4A H 0.0959 0.7552 -0.8101 0.115 Uiso 1 1 calc R
C5 C 0.4208(17) 0.825(2) -0.1017(6) 0.175(13) Uani 1 1 d .
H5A H 0.5150 0.8275 -0.0800 0.209 Uiso 1 1 calc R
C6 C 0.414(2) 0.823(2) -0.1581(5) 0.219(18) Uani 1 1 d .
H6A H 0.5021 0.8133 -0.1731 0.263 Uiso 1 1 calc R
C7 C 0.1698(15) 0.8356(10) -0.1663(4) 0.092(5) Uani 1 1 d .
H7A H 0.0761 0.8403 -0.1881 0.111 Uiso 1 1 calc R
C8 C 0.1753(15) 0.8323(11) -0.1119(4) 0.094(6) Uani 1 1 d .
H8A H 0.0861 0.8349 -0.0965 0.113 Uiso 1 1 calc R
C9 C 0.2244(14) 0.8389(8) -0.7862(4) 0.063(4) Uani 1 1 d .
C10 C 0.1992(15) 0.8390(8) -0.7291(4) 0.069(4) Uani 1 1 d .
H10A H 0.1290 0.8074 -0.7187 0.083 Uiso 1 1 calc R
C11 C 0.3373(18) 0.8790(9) -0.8625(5) 0.079(5) Uani 1 1 d .
H11A H 0.3979 0.9123 -0.8768 0.095 Uiso 1 1 calc R
C12 C 0.3151(18) 0.8848(8) -0.8089(5) 0.073(4) Uani 1 1 d .
H12A H 0.3624 0.9209 -0.7869 0.087 Uiso 1 1 calc R
C13 C 0.0418(19) 1.1165(8) -0.4093(5) 0.077(5) Uani 1 1 d .
C14 C 0.1663(18) 1.0949(10) -0.3748(6) 0.088(5) Uani 1 1 d .
H14A H 0.2463 1.0757 -0.3904 0.106 Uiso 1 1 calc R
C15 C 0.001(2) 1.1779(11) -0.5998(6) 0.106(6) Uani 1 1 d .
H15A H -0.0731 1.2082 -0.5903 0.127 Uiso 1 1 calc R
C16 C 0.019(2) 1.1435(12) -0.5082(7) 0.144(10) Uani 1 1 d D
H16A H -0.0540 1.1771 -0.5039 0.173 Uiso 1 1 calc R
C17 C 0.216(2) 1.1067(8) 0.1202(6) 0.090(6) Uani 1 1 d .
H17A H 0.2325 1.0634 0.1380 0.108 Uiso 1 1 calc R
C18 C 0.068(3) 1.1092(11) -0.4673(5) 0.162(13) Uani 1 1 d D
H18A H 0.1318 1.0725 -0.4739 0.194 Uiso 1 1 calc R
C19 C 0.202(2) 1.1081(8) 0.0645(5) 0.098(6) Uani 1 1 d .
H19A H 0.2089 1.0662 0.0450 0.118 Uiso 1 1 calc R
C20 C -0.0873(14) 1.1368(7) -0.3873(4) 0.063(4) Uani 1 1 d .
C21 C -0.2000(15) 1.1629(8) -0.3061(5) 0.062(3) Uani 1 1 d .
H21A H -0.1910 1.1681 -0.2675 0.075 Uiso 1 1 calc R
C22 C 0.064(2) 1.1370(12) -0.5629(6) 0.100(7) Uani 1 1 d .
C23 C 0.1776(17) 1.1003(8) -0.3183(5) 0.074(4) Uani 1 1 d .
C24 C 0.1728(18) 1.2273(7) 0.0678(5) 0.075(4) Uani 1 1 d .
H24A H 0.1584 1.2716 0.0514 0.090 Uiso 1 1 calc R
C25 C 0.0700(13) 1.1259(7) -0.2340(5) 0.054(3) Uani 1 1 d .
C26 C 0.034(2) 1.1807(9) -0.6525(6) 0.086(5) Uani 1 1 d .
H26A H -0.0207 1.2125 -0.6768 0.103 Uiso 1 1 calc R
C27 C 0.1875(17) 1.2194(8) 0.1235(5) 0.070(4) Uani 1 1 d .
H27A H 0.1830 1.2603 0.1445 0.084 Uiso 1 1 calc R
C28 C 0.0564(16) 1.1236(8) -0.2959(4) 0.067(4) Uani 1 1 d .
C29 C 0.153(3) 1.0933(10) -0.5835(7) 0.114(7) Uani 1 1 d .
H29A H 0.1908 1.0553 -0.5617 0.136 Uiso 1 1 calc R
C30 C 0.1058(15) 1.1236(7) -0.1158(5) 0.063(4) Uani 1 1 d .
C31 C -0.2206(18) 1.1540(8) -0.4195(5) 0.076(4) Uani 1 1 d .
H31A H -0.2259 1.1558 -0.4582 0.091 Uiso 1 1 calc R
C32 C 0.1603(16) 1.1764(7) -0.1462(5) 0.063(4) Uani 1 1 d .
H32A H 0.2110 1.2137 -0.1268 0.076 Uiso 1 1 calc R
C33 C 0.0192(16) 1.0671(7) -0.1472(5) 0.061(3) Uani 1 1 d .
C34 C 0.1281(17) 1.1218(7) -0.0563(5) 0.067(4) Uani 1 1 d .
H34A H 0.1201 1.0785 -0.0390 0.081 Uiso 1 1 calc R
C35 C 0.0046(14) 1.0691(6) -0.2054(4) 0.052(3) Uani 1 1 d .
C36 C 0.1594(15) 1.1774(8) -0.0242(4) 0.066(4) Uani 1 1 d .
H36A H 0.1683 1.2217 -0.0399 0.079 Uiso 1 1 calc R
C37 C 0.1446(15) 1.1774(6) -0.2028(5) 0.055(3) Uani 1 1 d .
C38 C -0.0776(13) 1.1409(7) -0.3300(4) 0.053(3) Uani 1 1 d .
C39 C -0.0289(13) 0.9332(6) -0.4697(4) 0.049(3) Uani 1 1 d .
H39A H -0.0206 0.9396 -0.5073 0.059 Uiso 1 1 calc R
C40 C 0.2675(17) 0.8802(7) -0.6908(5) 0.066(4) Uani 1 1 d .
H40A H 0.3357 0.9127 -0.7015 0.079 Uiso 1 1 calc R
C41 C -0.1323(19) 0.7846(8) -0.5798(6) 0.084(5) Uani 1 1 d .
H41A H -0.1908 0.7499 -0.5627 0.101 Uiso 1 1 calc R
H41B H -0.1086 0.7647 -0.6144 0.101 Uiso 1 1 calc R
C42 C 0.5026(17) 1.0035(13) -0.5120(6) 0.103(7) Uani 1 1 d .
H42A H 0.5539 1.0338 -0.4857 0.123 Uiso 1 1 calc R
C43 C 0.3189(13) 0.9146(7) -0.5360(4) 0.057(4) Uani 1 1 d .
C44 C 0.502(3) 1.0119(14) -0.2478(14) 0.181(13) Uani 1 1 d .
H44A H 0.5671 0.9756 -0.2580 0.272 Uiso 1 1 calc R
H44B H 0.4474 0.9947 -0.2191 0.272 Uiso 1 1 calc R
H44C H 0.5603 1.0523 -0.2343 0.272 Uiso 1 1 calc R
C45 C -0.0757(14) 1.0139(7) -0.2338(5) 0.059(3) Uani 1 1 d .
H45A H -0.0855 1.0132 -0.2726 0.071 Uiso 1 1 calc R
C46 C 0.5292(16) 1.0064(10) -0.5677(5) 0.083(5) Uani 1 1 d .
C47 C 0.3021(18) 0.8265(12) -0.4274(5) 0.104(7) Uani 1 1 d .
C48 C 0.0735(12) 0.8929(6) -0.4382(4) 0.046(3) Uani 1 1 d .
C49 C 0.1750(14) 0.8492(7) -0.3475(4) 0.058(4) Uani 1 1 d .
C50 C 0.4508(15) 0.9649(8) -0.6069(5) 0.072(4) Uani 1 1 d .
H50A H 0.4695 0.9672 -0.6438 0.086 Uiso 1 1 calc R
C51 C 0.3416(15) 0.9187(7) -0.5923(4) 0.062(4) Uani 1 1 d .
C52 C 0.0621(13) 0.8829(6) -0.3816(4) 0.049(3) Uani 1 1 d .
C53 C -0.0589(13) 0.9121(7) -0.3616(4) 0.050(3) Uani 1 1 d .
H53A H -0.0709 0.9055 -0.3243 0.060 Uiso 1 1 calc R
C54 C 0.4089(15) 0.9598(8) -0.4974(4) 0.066(4) Uani 1 1 d .
H54A H 0.3982 0.9569 -0.4597 0.079 Uiso 1 1 calc R
C55 C -0.1415(15) 0.9641(6) -0.4489(4) 0.053(3) Uani 1 1 d .
H55A H -0.2072 0.9948 -0.4702 0.063 Uiso 1 1 calc R
C56 C 0.1150(13) 0.8385(8) -0.5587(4) 0.059(4) Uani 1 1 d .
C57 C 0.2450(13) 0.8794(7) -0.6318(4) 0.053(3) Uani 1 1 d .
C58 C 0.1361(15) 0.8420(7) -0.6155(4) 0.062(4) Uani 1 1 d .
H58A H 0.0710 0.8173 -0.6420 0.074 Uiso 1 1 calc R
C59 C -0.1567(14) 0.9484(6) -0.3939(5) 0.052(3) Uani 1 1 d .
C60 C 0.1926(15) 0.8606(8) -0.4608(4) 0.065(4) Uani 1 1 d .
C61 C 0.2088(15) 0.8713(7) -0.5210(4) 0.055(3) Uani 1 1 d .
C62 C -0.2259(19) 0.8484(8) -0.5929(6) 0.088(5) Uani 1 1 d .
H62A H -0.3151 0.8362 -0.6179 0.131 Uiso 1 1 calc R
H62B H -0.1696 0.8829 -0.6103 0.131 Uiso 1 1 calc R
H62C H -0.2537 0.8675 -0.5590 0.131 Uiso 1 1 calc R
C63 C 0.2958(14) 0.8258(10) -0.3699(4) 0.077(4) Uani 1 1 d .
H63A H 0.3782 0.8085 -0.3460 0.092 Uiso 1 1 calc R
C64 C 0.1742(14) 0.8396(9) -0.2878(4) 0.079(5) Uani 1 1 d .
H64A H 0.0809 0.8391 -0.2751 0.095 Uiso 1 1 calc R
C65 C -0.345(2) 1.1685(10) -0.3954(6) 0.098(6) Uani 1 1 d .
C66 C -0.336(2) 1.1773(9) -0.3384(6) 0.095(5) Uani 1 1 d .
H66A H -0.4184 1.1924 -0.3223 0.114 Uiso 1 1 calc R
C67 C -0.1361(19) 0.9647(8) -0.2093(5) 0.079(5) Uani 1 1 d .
H67A H -0.1901 0.9286 -0.2290 0.095 Uiso 1 1 calc R
C68 C -0.0424(17) 1.0177(6) -0.1216(5) 0.066(4) Uani 1 1 d .
H68A H -0.0337 1.0178 -0.0827 0.079 Uiso 1 1 calc R
C69 C -0.1167(16) 0.9680(7) -0.1503(5) 0.070(4) Uani 1 1 d .
C70 C 0.1797(16) 1.1688(8) 0.0362(4) 0.068(4) Uani 1 1 d .
C71 C 0.532(3) 0.761(2) -0.4197(9) 0.26(3) Uani 1 1 d .
H71A H 0.5288 0.7635 -0.3798 0.310 Uiso 1 1 calc R
H71B H 0.5304 0.7122 -0.4314 0.310 Uiso 1 1 calc R
C72 C 0.633(3) 0.7904(12) -0.4318(13) 0.24(2) Uani 1 1 d .
H72A H 0.7240 0.7707 -0.4119 0.363 Uiso 1 1 calc R
H72B H 0.6271 0.8394 -0.4223 0.363 Uiso 1 1 calc R
H72C H 0.6347 0.7859 -0.4713 0.363 Uiso 1 1 calc R
C73 C 0.331(4) 1.2578(14) -0.2145(10) 0.175(12) Uani 1 1 d .
H73A H 0.4066 1.2221 -0.2041 0.209 Uiso 1 1 calc R
H73B H 0.3250 1.2886 -0.1828 0.209 Uiso 1 1 calc R
C74 C 0.363(4) 1.300(2) -0.2660(14) 0.28(3) Uani 1 1 d .
H74A H 0.4612 1.3213 -0.2581 0.418 Uiso 1 1 calc R
H74B H 0.2886 1.3360 -0.2745 0.418 Uiso 1 1 calc R
H74C H 0.3611 1.2688 -0.2974 0.418 Uiso 1 1 calc R
C75 C 0.389(2) 1.0331(10) -0.2995(8) 0.108(6) Uani 1 1 d .
H75A H 0.4431 1.0501 -0.3289 0.129 Uiso 1 1 calc R
H75B H 0.3300 0.9924 -0.3136 0.129 Uiso 1 1 calc R
O2 O -0.065(2) 1.1638(13) -0.7856(6) 0.190(8) Uani 1 1 d .
C78 C 0.193(3) 1.1001(11) -0.6351(6) 0.130(9) Uani 1 1 d .
H78A H 0.2685 1.0711 -0.6448 0.156 Uiso 1 1 calc R
Cl1 Cl -0.2121(6) 0.9018(2) -0.11797(16) 0.0989(15) Uani 1 1 d .
Cl2 Cl 0.6682(5) 1.0573(3) -0.58494(18) 0.1222(19) Uani 1 1 d .
Cl3 Cl -0.5113(6) 1.1863(3) -0.4346(2) 0.128(2) Uani 1 1 d .
Cl4 Cl -0.3140(4) 0.98337(18) -0.36930(11) 0.0628(9) Uani 1 1 d .
O16 O 0.319(3) 1.0517(11) -0.7447(9) 0.243(17) Uani 1 1 d D
O5 O 0.535(3) 1.0011(14) -0.7363(7) 0.187(8) Uani 1 1 d .
N7 N 0.428(5) 1.057(2) -0.7435(16) 0.210(15) Uiso 1 1 d .
O18 O 0.294(2) 0.7005(13) 0.0173(9) 0.201(9) Uiso 1 1 d .
O17 O 0.109(3) 1.0319(15) -0.7794(11) 0.246(11) Uiso 1 1 d .
O19 O 0.499(4) 1.120(2) -0.748(2) 0.18(2) Uiso 1 1 d D
O21 O -0.083(2) 0.9723(10) -0.7837(8) 0.216(7) Uiso 1 1 d .
C81 C -0.091(3) 0.9755(14) -0.7172(12) 0.220(9) Uiso 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'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N2 169.3(4) . 1_556
N1 Cd1 O3 88.1(5) . .
N2 Cd1 O3 86.7(5) 1_556 .
N1 Cd1 O8 97.5(5) . .
N2 Cd1 O8 90.7(5) 1_556 .
O3 Cd1 O8 79.6(6) . .
N1 Cd1 O1 97.8(6) . .
N2 Cd1 O1 92.6(6) 1_556 .
O3 Cd1 O1 132.3(7) . .
O8 Cd1 O1 52.7(7) . .
N1 Cd1 O18 92.2(7) . .
N2 Cd1 O18 88.3(6) 1_556 .
O3 Cd1 O18 153.2(6) . .
O8 Cd1 O18 126.8(7) . .
O1 Cd1 O18 74.2(8) . .
N1 Cd1 O10 90.0(4) . .
N2 Cd1 O10 79.4(4) 1_556 .
O3 Cd1 O10 53.5(5) . .
O8 Cd1 O10 132.3(6) . .
O1 Cd1 O10 170.2(6) . .
O18 Cd1 O10 99.7(6) . .
O16 Cd2 N3 90.0(5) . .
O16 Cd2 N4 96.4(6) . 1_554
N3 Cd2 N4 167.2(4) . 1_554
O16 Cd2 O19 47.9(7) . .
N3 Cd2 O19 106.8(10) . .
N4 Cd2 O19 85.7(10) 1_554 .
O16 Cd2 O2 124.6(11) . .
N3 Cd2 O2 83.8(4) . .
N4 Cd2 O2 83.4(4) 1_554 .
O19 Cd2 O2 165.9(11) . .
O16 Cd2 O4 105.0(9) . .
N3 Cd2 O4 93.0(4) . .
N4 Cd2 O4 96.0(4) 1_554 .
O19 Cd2 O4 59.9(9) . .
O2 Cd2 O4 130.2(7) . .
O16 Cd2 O7 155.5(9) . .
N3 Cd2 O7 86.9(4) . .
N4 Cd2 O7 91.7(4) 1_554 .
O19 Cd2 O7 110.1(9) . .
O2 Cd2 O7 79.2(7) . .
O4 Cd2 O7 51.0(4) . .
O16 Cd2 O17 49.9(10) . .
N3 Cd2 O17 90.9(7) . .
N4 Cd2 O17 84.8(7) 1_554 .
O19 Cd2 O17 94.9(10) . .
O2 Cd2 O17 75.2(9) . .
O4 Cd2 O17 154.6(8) . .
O7 Cd2 O17 154.4(7) . .
N5 O1 Cd1 96.5(16) . .
N8 O3 Cd1 100.0(15) . .
N6 O4 Cd2 96.8(9) . .
N6 O7 Cd2 93.4(11) . .
N5 O8 Cd1 93.9(18) . .
N8 O10 Cd1 85.4(12) . .
C56 O11 C41 121.9(9) . .
C47 O12 C71 122.8(11) . .
C37 O13 C73 119.4(13) . .
C23 O14 C75 120.3(12) . .
C5 N1 C8 114.9(10) . .
C5 N1 Cd1 123.8(9) . .
C8 N1 Cd1 121.0(8) . .
C2 N2 C11 116.8(11) . .
C2 N2 Cd1 122.8(9) . 1_554
C11 N2 Cd1 119.9(9) . 1_554
C78 N3 C26 111.2(14) . .
C78 N3 Cd2 122.5(13) . .
C26 N3 Cd2 126.3(10) . .
C17 N4 C27 114.4(11) . .
C17 N4 Cd2 121.6(11) . 1_556
C27 N4 Cd2 123.5(10) . 1_556
O1 N5 O15 116(3) . .
O1 N5 O8 115(3) . .
O15 N5 O8 129(3) . .
O7 N6 O6 122.6(16) . .
O7 N6 O4 118.9(16) . .
O6 N6 O4 118.4(12) . .
O3 N8 O9 136(3) . .
O3 N8 O10 119.6(17) . .
O9 N8 O10 104(2) . .
C64 C1 C3 124.9(11) . .
N2 C2 C4 122.7(16) . .
C6 C3 C7 113.3(11) . .
C6 C3 C1 120.4(13) . .
C7 C3 C1 125.9(12) . .
C2 C4 C9 121.9(15) . .
N1 C5 C6 123.1(14) . .
C3 C6 C5 122.7(15) . .
C3 C7 C8 123.4(12) . .
C7 C8 N1 121.6(12) . .
C12 C9 C4 114.3(11) . .
C12 C9 C10 125.0(13) . .
C4 C9 C10 120.6(13) . .
C40 C10 C9 124.5(13) . .
N2 C11 C12 123.0(13) . .
C11 C12 C9 121.0(13) . .
C20 C13 C14 120.3(12) . .
C20 C13 C18 130.3(16) . .
C14 C13 C18 109.3(16) . .
C23 C14 C13 122.0(15) . .
C22 C15 C26 123.9(19) . .
C18 C16 C22 126(2) . .
C19 C17 N4 124.0(14) . .
C16 C18 C13 130(2) . .
C17 C19 C70 121.2(14) . .
C31 C20 C13 123.6(12) . .
C31 C20 C38 118.9(12) . .
C13 C20 C38 117.5(12) . .
C66 C21 C38 121.1(11) . .
C15 C22 C29 111.2(15) . .
C15 C22 C16 116(2) . .
C29 C22 C16 132(2) . .
O14 C23 C28 118.6(11) . .
O14 C23 C14 122.8(14) . .
C28 C23 C14 118.5(14) . .
C27 C24 C70 118.0(13) . .
C37 C25 C35 118.2(10) . .
C37 C25 C28 123.2(11) . .
C35 C25 C28 118.6(11) . .
N3 C26 C15 125.9(16) . .
N4 C27 C24 126.8(14) . .
C23 C28 C38 120.7(11) . .
C23 C28 C25 117.2(12) . .
C38 C28 C25 122.0(11) . .
C22 C29 C78 123.4(17) . .
C32 C30 C34 123.2(10) . .
C32 C30 C33 117.3(10) . .
C34 C30 C33 119.5(12) . .
C65 C31 C20 120.6(11) . .
C37 C32 C30 123.8(11) . .
C68 C33 C35 121.2(12) . .
C68 C33 C30 120.9(11) . .
C35 C33 C30 117.9(11) . .
C36 C34 C30 124.4(12) . .
C25 C35 C33 121.0(11) . .
C25 C35 C45 122.7(11) . .
C33 C35 C45 116.4(12) . .
C34 C36 C70 119.2(13) . .
C25 C37 C32 121.7(11) . .
C25 C37 O13 114.1(10) . .
C32 C37 O13 124.2(11) . .
C28 C38 C20 120.5(12) . .
C28 C38 C21 119.6(10) . .
C20 C38 C21 119.9(11) . .
C55 C39 C48 122.1(10) . .
C10 C40 C57 124.8(13) . .
O11 C41 C62 114.2(12) . .
C54 C42 C46 120.3(16) . .
C61 C43 C51 119.9(12) . .
C61 C43 C54 123.2(11) . .
C51 C43 C54 116.9(13) . .
C67 C45 C35 123.3(12) . .
C50 C46 C42 120.6(15) . .
C50 C46 Cl2 119.5(10) . .
C42 C46 Cl2 119.7(13) . .
O12 C47 C60 117.7(10) . .
O12 C47 C63 124.0(12) . .
C60 C47 C63 118.2(12) . .
C39 C48 C52 119.5(10) . .
C39 C48 C60 121.5(9) . .
C52 C48 C60 119.0(10) . .
C52 C49 C63 118.7(10) . .
C52 C49 C64 123.2(11) . .
C63 C49 C64 118.1(10) . .
C51 C50 C46 120.1(11) . .
C50 C51 C43 118.8(12) . .
C50 C51 C57 123.2(11) . .
C43 C51 C57 117.8(13) . .
C49 C52 C53 122.3(10) . .
C49 C52 C48 120.0(10) . .
C53 C52 C48 117.6(10) . .
C59 C53 C52 120.7(10) . .
C42 C54 C43 123.1(12) . .
C39 C55 C59 116.9(11) . .
C61 C56 O11 120.7(10) . .
C61 C56 C58 119.5(12) . .
O11 C56 C58 119.6(12) . .
C58 C57 C51 119.7(11) . .
C58 C57 C40 120.6(12) . .
C51 C57 C40 119.7(12) . .
C57 C58 C56 121.7(12) . .
C53 C59 C55 122.9(12) . .
C53 C59 Cl4 120.9(9) . .
C55 C59 Cl4 116.1(10) . .
C47 C60 C48 120.4(10) . .
C47 C60 C61 119.0(11) . .
C48 C60 C61 120.1(11) . .
C56 C61 C43 121.1(11) . .
C56 C61 C60 118.1(12) . .
C43 C61 C60 120.8(11) . .
C49 C63 C47 122.7(11) . .
C1 C64 C49 125.6(11) . .
C31 C65 C66 121.1(14) . .
C31 C65 Cl3 121.0(11) . .
C66 C65 Cl3 117.4(16) . .
C21 C66 C65 117.7(16) . .
C45 C67 C69 116.0(13) . .
C69 C68 C33 119.6(12) . .
C68 C69 C67 123.5(12) . .
C68 C69 Cl1 121.7(10) . .
C67 C69 Cl1 114.6(11) . .
C19 C70 C24 115.5(10) . .
C19 C70 C36 126.8(13) . .
C24 C70 C36 117.7(13) . .
C72 C71 O12 101(3) . .
O13 C73 C74 102(2) . .
O14 C75 C44 109.3(16) . .
N3 C78 C29 123(2) . .
N7 O16 O19 33(3) . .
N7 O16 Cd2 113(3) . .
O19 O16 Cd2 80.0(15) . .
O16 N7 O19 125(4) . .
O16 N7 O5 125(4) . .
O19 N7 O5 110(4) . .
N7 O19 O16 22.7(18) . .
N7 O19 Cd2 75(2) . .
O16 O19 Cd2 52.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.268(9) .
Cd1 N2 2.281(10) 1_556
Cd1 O3 2.304(18) .
Cd1 O8 2.389(17) .
Cd1 O1 2.368(16) .
Cd1 O18 2.43(2) .
Cd1 O10 2.488(11) .
Cd2 O16 2.258(14) .
Cd2 N3 2.287(10) .
Cd2 N4 2.289(10) 1_554
Cd2 O19 2.82(4) .
Cd2 O2 2.42(2) .
Cd2 O4 2.441(11) .
Cd2 O7 2.514(11) .
Cd2 O17 2.51(3) .
O1 N5 1.22(3) .
O3 N8 1.14(3) .
O4 N6 1.242(16) .
O6 N6 1.232(15) .
O7 N6 1.237(13) .
O8 N5 1.28(3) .
O9 N8 1.27(2) .
O10 N8 1.36(2) .
O11 C56 1.386(15) .
O11 C41 1.453(17) .
O12 C47 1.327(16) .
O12 C71 1.45(2) .
O13 C37 1.364(14) .
O13 C73 1.36(3) .
O14 C23 1.317(17) .
O14 C75 1.365(19) .
O15 N5 1.25(3) .
N1 C5 1.270(18) .
N1 C8 1.377(16) .
N2 C2 1.31(2) .
N2 C11 1.361(18) .
N2 Cd1 2.281(10) 1_554
N3 C78 1.31(2) .
N3 C26 1.275(19) .
N4 C17 1.313(19) .
N4 C27 1.305(19) .
N4 Cd2 2.289(10) 1_556
C1 C64 1.311(17) .
C1 C3 1.459(15) .
C2 C4 1.37(2) .
C3 C6 1.32(2) .
C3 C7 1.352(18) .
C4 C9 1.40(2) .
C5 C6 1.39(2) .
C7 C8 1.338(15) .
C9 C12 1.388(18) .
C9 C10 1.462(15) .
C10 C40 1.324(18) .
C11 C12 1.371(16) .
C13 C20 1.42(2) .
C13 C14 1.39(2) .
C13 C18 1.490(19) .
C14 C23 1.387(19) .
C15 C22 1.28(2) .
C15 C26 1.38(2) .
C16 C18 1.238(17) .
C16 C22 1.47(2) .
C17 C19 1.36(2) .
C19 C70 1.37(2) .
C20 C31 1.400(19) .
C20 C38 1.405(15) .
C21 C66 1.41(2) .
C21 C38 1.405(17) .
C22 C29 1.32(3) .
C23 C28 1.385(18) .
C24 C27 1.370(16) .
C24 C70 1.383(19) .
C25 C37 1.382(16) .
C25 C35 1.478(17) .
C25 C28 1.514(15) .
C28 C38 1.427(17) .
C29 C78 1.38(3) .
C30 C32 1.402(17) .
C30 C34 1.453(16) .
C30 C33 1.500(18) .
C31 C65 1.38(2) .
C32 C37 1.383(16) .
C33 C68 1.316(18) .
C33 C35 1.425(15) .
C34 C36 1.343(17) .
C35 C45 1.423(17) .
C36 C70 1.484(15) .
C39 C55 1.355(16) .
C39 C48 1.374(16) .
C40 C57 1.498(15) .
C41 C62 1.51(2) .
C42 C54 1.29(2) .
C42 C46 1.430(19) .
C43 C61 1.401(18) .
C43 C51 1.436(15) .
C43 C54 1.460(19) .
C44 C75 1.58(3) .
C45 C67 1.295(19) .
C46 C50 1.38(2) .
C46 Cl2 1.711(17) .
C47 C60 1.374(18) .
C47 C63 1.429(15) .
C48 C52 1.429(13) .
C48 C60 1.437(17) .
C49 C52 1.399(16) .
C49 C63 1.381(17) .
C49 C64 1.487(14) .
C50 C51 1.426(19) .
C51 C57 1.438(18) .
C52 C53 1.394(16) .
C53 C59 1.315(16) .
C55 C59 1.417(16) .
C56 C61 1.335(17) .
C56 C58 1.443(14) .
C57 C58 1.339(17) .
C59 Cl4 1.775(13) .
C60 C61 1.528(14) .
C65 C66 1.41(2) .
C65 Cl3 1.722(16) .
C67 C69 1.443(18) .
C68 C69 1.325(17) .
C69 Cl1 1.801(13) .
C71 C72 1.16(4) .
C73 C74 1.57(4) .
O16 N7 1.00(4) .
O16 O19 2.12(2) .
O5 N7 1.46(4) .
N7 O19 1.39(5) .
O21 C81 1.65(3) .
