#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:41:46 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350435.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_4350435
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            'C164 H159 Cd2 Cl12 N13 O34'
_chemical_formula_weight         3506.24
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.545(2)
_cell_angle_beta                 92.312(3)
_cell_angle_gamma                100.165(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4986(15)
_cell_length_b                   20.587(3)
_cell_length_c                   21.993(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.88
_cell_volume                     4616.1(11)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69517
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1901
_refine_ls_number_reflns         30619
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1210P)²+4.8536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                23497
_reflns_number_total             30619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060891xsi20060522_093831.cif
_cod_data_source_block           Compound_4
_cod_original_cell_volume        4616.0(12)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4350435
_refine_ls_r_factor_ref          0.1203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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 0.33539(6) 1.02261(3) 0.20404(3) 0.0384(2) Uani 1 1 d .
Cd2 Cd -0.09617(5) -0.24098(3) 0.48674(3) 0.03044(18) Uani 1 1 d .
Cl1 Cl 0.8831(6) 0.6905(3) -0.0652(3) 0.133(2) Uani 1 1 d .
Cl2 Cl 0.1498(9) -0.4838(5) -0.2791(3) 0.282(7) Uani 1 1 d .
Cl3 Cl 1.3242(4) 0.5212(2) 0.3593(2) 0.0928(12) Uani 1 1 d .
Cl4 Cl 0.4163(4) -0.49562(19) 0.16456(19) 0.0793(11) Uani 1 1 d .
Cl5 Cl 0.2051(3) -0.15384(13) 0.54999(13) 0.0452(7) Uani 1 1 d .
Cl6 Cl -0.2040(4) 1.2593(2) 0.5223(2) 0.0852(12) Uani 1 1 d .
Cl7 Cl -0.6374(5) 0.0764(2) 0.75915(19) 0.0922(14) Uani 1 1 d .
Cl8 Cl -0.6330(4) 0.8112(2) 0.7179(2) 0.1054(14) Uani 1 1 d .
Cl9 Cl -0.3836(7) 0.51763(19) 0.7065(3) 0.151(3) Uani 1 1 d .
Cl10 Cl -0.2062(4) 0.0891(2) 0.3367(2) 0.0988(14) Uani 1 1 d .
Cl11 Cl 3.4710(3) -0.27943(19) 1.35048(15) 0.0638(9) Uani 1 1 d .
Cl12 Cl -0.9892(7) -0.9234(4) 2.0052(4) 0.174(3) Uani 1 1 d .
O1 O 0.1682(12) -0.1922(5) 0.6005(5) 0.100(3) Uani 1 1 d .
O2 O 0.0839(9) -0.1518(4) 0.5214(4) 0.062(2) Uani 1 1 d .
O3 O 0.2691(8) -0.0907(4) 0.5766(4) 0.068(2) Uani 1 1 d .
O4 O 0.7631(10) 0.4370(4) 0.0829(5) 0.069(3) Uani 1 1 d .
O5 O 0.5650(11) -0.2228(6) -0.0079(4) 0.091(4) Uani 1 1 d .
O7 O 0.1575(11) 0.9435(5) 0.1567(6) 0.078(3) Uani 1 1 d .
O8 O 0.2797(9) -0.1891(6) 0.5139(5) 0.094(4) Uani 1 1 d .
O9 O -0.0691(12) 1.1363(6) 0.7862(4) 0.092(3) Uani 1 1 d .
O10 O 0.7448(9) 0.5401(4) 0.2477(4) 0.055(2) Uani 1 1 d .
O11 O -0.5492(9) 0.2277(4) 0.4465(4) 0.059(2) Uani 1 1 d .
O12 O -0.0179(9) 0.9712(4) 0.6999(4) 0.065(2) Uani 1 1 d .
O13 O 0.5100(9) 1.1019(4) 0.2543(4) 0.059(2) Uani 1 1 d .
C54 C 0.162(4) -0.1552(15) 0.0002(13) 0.099(15) Uani 1 1 d .
H54A H 0.0679 -0.1734 -0.0062 0.118 Uiso 1 1 calc R
H54B H 0.1818 -0.1394 0.0449 0.118 Uiso 1 1 calc R
O15 O -0.8412(7) 0.2291(3) 0.4662(3) 0.0446(18) Uani 1 1 d .
O16 O -0.2814(8) -0.3219(4) 0.4517(4) 0.056(2) Uani 1 1 d .
N1 N 1.2184(11) 0.1076(5) 0.1955(5) 0.047(3) Uani 1 1 d .
N2 N 0.4414(10) 0.9324(4) 0.2024(5) 0.043(2) Uani 1 1 d .
N3 N -0.5760(12) 1.0363(5) 1.1093(5) 0.053(3) Uani 1 1 d .
N4 N 0.2663(11) 1.0140(6) 0.3000(5) 0.056(3) Uani 1 1 d .
N5 N -0.0243(10) -0.2354(4) 0.3874(4) 0.031(2) Uani 1 1 d .
N7 N -0.2141(9) -0.1579(5) 0.4777(4) 0.040(2) Uani 1 1 d .
N8 N 0.8343(10) -0.2409(4) -0.4144(5) 0.041(2) Uani 1 1 d .
N9 N -1.0004(9) 0.6662(4) 0.4929(4) 0.035(2) Uani 1 1 d .
N16 N -0.0555(12) 0.9409(5) 0.1690(7) 0.081(4) Uani 1 1 d .
C1 C -0.2561(13) 1.1893(7) 0.6142(7) 0.068(4) Uani 1 1 d .
H1A H -0.3183 1.2169 0.6243 0.081 Uiso 1 1 calc R
C2 C 1.0701(12) 0.4508(5) 0.2131(6) 0.055(3) Uani 1 1 d .
C3 C -0.381(2) 1.0431(11) 0.9451(9) 0.105(6) Uani 1 1 d .
H3A H -0.2908 1.0618 0.9511 0.125 Uiso 1 1 calc R
C4 C -0.0973(11) 1.1579(6) 0.5503(5) 0.046(3) Uani 1 1 d .
H4A H -0.0485 1.1641 0.5155 0.055 Uiso 1 1 calc R
C5 C 0.6804(19) 0.5663(8) 0.2984(7) 0.079(5) Uani 1 1 d .
H5A H 0.5899 0.5682 0.2856 0.094 Uiso 1 1 calc R
H5B H 0.7259 0.6118 0.3165 0.094 Uiso 1 1 calc R
C6 C 0.7071(10) 0.6647(5) 0.1467(5) 0.042(3) Uani 1 1 d .
C7 C 0.9460(13) 0.6010(7) 0.0078(8) 0.071(4) Uani 1 1 d .
H7A H 0.9999 0.5872 -0.0234 0.085 Uiso 1 1 calc R
C8 C 1.0091(10) 0.5061(5) 0.2076(6) 0.043(3) Uani 1 1 d .
C9 C 0.0835(11) 1.0671(5) 0.5134(6) 0.044(3) Uani 1 1 d .
H9A H 0.0893 1.1066 0.4953 0.052 Uiso 1 1 calc R
C10 C 0.7970(11) 0.6761(5) 0.0457(6) 0.044(3) Uani 1 1 d .
H10A H 0.7513 0.7111 0.0404 0.053 Uiso 1 1 calc R
C11 C 0.9318(13) 0.5723(6) 0.0574(6) 0.054(3) Uani 1 1 d .
H11A H 0.9800 0.5383 0.0624 0.065 Uiso 1 1 calc R
C12 C 0.2416(12) 0.9599(5) 0.3290(5) 0.053(3) Uani 1 1 d .
H12A H 0.2522 0.9182 0.3067 0.063 Uiso 1 1 calc R
C13 C 0.2040(11) 0.9603(5) 0.3858(6) 0.058(3) Uani 1 1 d .
H13A H 0.1867 0.9191 0.4013 0.069 Uiso 1 1 calc R
C14 C 0.7849(9) 0.6451(5) 0.0982(5) 0.034(2) Uani 1 1 d .
C15 C 0.2494(11) 1.0720(5) 0.3362(5) 0.051(3) Uani 1 1 d .
H15A H 0.2664 1.1121 0.3191 0.062 Uiso 1 1 calc R
C16 C 0.6133(10) 0.7606(5) 0.1964(5) 0.036(3) Uani 1 1 d .
H16A H 0.6303 0.7473 0.2350 0.043 Uiso 1 1 calc R
C17 C 0.1021(17) 0.9482(10) 0.7012(10) 0.110(7) Uani 1 1 d .
H17A H 0.1757 0.9856 0.7011 0.132 Uiso 1 1 calc R
H17B H 0.1047 0.9136 0.6650 0.132 Uiso 1 1 calc R
C18 C -0.0760(12) 1.1094(5) 0.5859(6) 0.044(3) Uani 1 1 d .
C19 C 0.8369(11) 0.5566(5) 0.1582(6) 0.044(3) Uani 1 1 d .
C20 C -0.2374(13) 1.1427(7) 0.6499(6) 0.061(3) Uani 1 1 d .
H20A H -0.2876 1.1378 0.6845 0.074 Uiso 1 1 calc R
C21 C -0.6429(14) 1.0281(7) 1.0570(7) 0.070(4) Uani 1 1 d .
H21A H -0.7349 1.0207 1.0559 0.084 Uiso 1 1 calc R
C22 C -0.4428(13) 1.0469(6) 1.1097(6) 0.064(3) Uani 1 1 d .
H22A H -0.3924 1.0523 1.1476 0.076 Uiso 1 1 calc R
C23 C 0.9105(13) 0.5021(6) 0.1632(6) 0.050(3) Uani 1 1 d .
C24 C 0.0382(11) 1.0227(6) 0.6098(6) 0.049(3) Uani 1 1 d .
H24A H 0.1015 0.9955 0.6009 0.059 Uiso 1 1 calc R
C25 C 0.6840(16) 0.5173(8) 0.3449(6) 0.075(4) Uani 1 1 d .
H25A H 0.6425 0.5330 0.3821 0.113 Uiso 1 1 calc R
H25B H 0.7743 0.5151 0.3560 0.113 Uiso 1 1 calc R
H25C H 0.6375 0.4728 0.3263 0.113 Uiso 1 1 calc R
C26 C 1.2203(13) 0.2120(6) 0.1597(7) 0.066(4) Uani 1 1 d .
H26A H 1.2659 0.2478 0.1418 0.079 Uiso 1 1 calc R
C27 C 0.4355(11) 0.8904(5) 0.1519(5) 0.048(3) Uani 1 1 d .
H27A H 0.3902 0.8994 0.1168 0.058 Uiso 1 1 calc R
C28 C 0.5594(12) 0.8647(5) 0.2522(5) 0.051(3) Uani 1 1 d .
H28A H 0.5999 0.8561 0.2889 0.061 Uiso 1 1 calc R
C29 C -0.3820(16) 1.0497(6) 1.0556(6) 0.072(4) Uani 1 1 d .
H29A H -0.2900 1.0581 1.0561 0.086 Uiso 1 1 calc R
C30 C 1.1012(12) 0.1086(6) 0.2117(6) 0.061(3) Uani 1 1 d .
H30A H 1.0593 0.0729 0.2308 0.073 Uiso 1 1 calc R
C31 C 0.4900(10) 0.8329(5) 0.1450(5) 0.047(3) Uani 1 1 d .
H31A H 0.4828 0.8039 0.1066 0.057 Uiso 1 1 calc R
C32 C 0.0194(10) 1.0660(5) 0.5715(5) 0.037(3) Uani 1 1 d .
C33 C 0.5068(11) 0.9185(5) 0.2531(5) 0.050(3) Uani 1 1 d .
H33A H 0.5144 0.9492 0.2904 0.060 Uiso 1 1 calc R
C34 C 0.7565(12) 0.5739(5) 0.2001(5) 0.043(3) Uani 1 1 d .
C35 C 0.8741(15) 0.6554(7) 0.0034(7) 0.070(4) Uani 1 1 d .
C36 C 0.6439(9) 0.7237(5) 0.1470(5) 0.039(2) Uani 1 1 d .
H36A H 0.6239 0.7359 0.1082 0.047 Uiso 1 1 calc R
C37 C 1.0513(10) 0.5649(5) 0.2491(5) 0.045(3) Uani 1 1 d .
H37A H 1.0116 0.6025 0.2461 0.054 Uiso 1 1 calc R
C38 C 0.5554(11) 0.8201(5) 0.1970(5) 0.038(3) Uani 1 1 d .
C39 C 0.8485(11) 0.5895(5) 0.1037(6) 0.049(3) Uani 1 1 d .
C40 C -0.4530(15) 1.0406(7) 1.0029(6) 0.060(4) Uani 1 1 d .
C41 C -0.0319(11) 1.0159(5) 0.6626(6) 0.043(3) Uani 1 1 d .
C42 C -0.1469(11) 1.1024(6) 0.6367(5) 0.045(3) Uani 1 1 d .
C43 C 0.1080(17) 0.9188(10) 0.7611(11) 0.115(8) Uani 1 1 d .
H43A H 0.1894 0.9022 0.7651 0.172 Uiso 1 1 calc R
H43B H 0.0345 0.8819 0.7602 0.172 Uiso 1 1 calc R
H43C H 0.1040 0.9536 0.7962 0.172 Uiso 1 1 calc R
C44 C 0.1349(12) 1.0166(5) 0.4833(6) 0.048(3) Uani 1 1 d .
H44A H 0.1362 0.9784 0.5028 0.057 Uiso 1 1 calc R
C45 C 0.1890(10) 1.0166(5) 0.4227(5) 0.033(2) Uani 1 1 d .
C46 C 1.0274(13) 0.2704(6) 0.1727(6) 0.061(3) Uani 1 1 d .
H46A H 0.9355 0.2625 0.1670 0.073 Uiso 1 1 calc R
C47 C 0.3382(14) -0.3407(8) -0.1100(6) 0.074(4) Uani 1 1 d .
C49 C 0.4474(12) -0.4364(6) 0.0624(5) 0.054(3) Uani 1 1 d .
H49A H 0.4979 -0.4696 0.0504 0.065 Uiso 1 1 calc R
C50 C -0.1570(9) -0.0998(5) 0.4620(5) 0.041(2) Uani 1 1 d .
H50A H -0.0717 -0.0969 0.4485 0.050 Uiso 1 1 calc R
C51 C 0.5712(13) -0.2555(7) -0.1159(5) 0.064(4) Uani 1 1 d .
H51A H 0.6517 -0.2263 -0.1169 0.076 Uiso 1 1 calc R
C52 C 0.7194(10) -0.3041(5) -0.3446(5) 0.045(3) Uani 1 1 d .
H52A H 0.6765 -0.3464 -0.3368 0.054 Uiso 1 1 calc R
C53 C 0.0839(10) -0.2561(5) 0.2037(5) 0.036(2) Uani 1 1 d .
H53A H 0.0291 -0.2429 0.1742 0.043 Uiso 1 1 calc R
O14 O 0.2341(8) -0.2110(4) -0.0188(3) 0.0585(18) Uani 1 1 d .
C55 C 0.3311(12) -0.2985(6) 0.0028(5) 0.051(3) Uani 1 1 d .
C56 C 1.0935(16) 0.3330(6) 0.1765(6) 0.071(4) Uani 1 1 d .
H56A H 1.1855 0.3409 0.1817 0.086 Uiso 1 1 calc R
C57 C 1.1473(11) 0.5698(5) 0.2934(6) 0.052(3) Uani 1 1 d .
H57A H 1.1758 0.6107 0.3205 0.062 Uiso 1 1 calc R
C58 C 0.3143(12) -0.3894(6) 0.1383(6) 0.050(3) Uani 1 1 d .
H58A H 0.2744 -0.3895 0.1763 0.060 Uiso 1 1 calc R
C59 C 0.1344(9) -0.2426(5) 0.3146(4) 0.043(2) Uani 1 1 d .
H59A H 0.2233 -0.2417 0.3073 0.051 Uiso 1 1 calc R
C60 C 0.5076(12) -0.2560(7) -0.0601(5) 0.058(3) Uani 1 1 d .
C61 C 0.2299(13) -0.2928(7) 0.1204(6) 0.059(4) Uani 1 1 d .
C62 C 0.3887(12) -0.4353(6) 0.1198(6) 0.054(3) Uani 1 1 d .
C63 C -0.3337(9) -0.1592(4) 0.4958(5) 0.039(2) Uani 1 1 d .
H63A H -0.3798 -0.2004 0.5045 0.046 Uiso 1 1 calc R
C64 C 0.2972(10) -0.3428(6) 0.1015(5) 0.043(3) Uani 1 1 d .
C65 C 0.2506(15) -0.2538(7) 0.0222(6) 0.066(4) Uani 1 1 d .
C66 C 0.1859(11) -0.2812(6) 0.1836(5) 0.042(3) Uani 1 1 d .
H66A H 0.2384 -0.2936 0.2146 0.051 Uiso 1 1 calc R
C67 C 0.0516(12) -0.2479(5) 0.2660(5) 0.035(3) Uani 1 1 d .
C68 C 0.2010(14) -0.2474(7) 0.0791(6) 0.056(4) Uani 1 1 d .
H68A H 0.1498 -0.2146 0.0911 0.067 Uiso 1 1 calc R
C69 C -0.4231(19) 1.0240(8) 0.8913(7) 0.094(5) Uani 1 1 d .
H69A H -0.5122 1.0040 0.8846 0.113 Uiso 1 1 calc R
C70 C -0.2510(17) 1.0817(10) 0.8363(7) 0.088(5) Uani 1 1 d .
H70A H -0.2338 1.1144 0.8724 0.105 Uiso 1 1 calc R
C71 C -0.3459(18) 1.0293(9) 0.8338(6) 0.087(5) Uani 1 1 d .
C72 C -0.2039(14) 1.0434(7) 0.7291(5) 0.059(3) Uani 1 1 d .
C73 C -0.028(3) 1.1808(16) 0.8399(12) 0.185(13) Uani 1 1 d .
H73A H -0.0014 1.1567 0.8726 0.222 Uiso 1 1 calc R
H73B H -0.0996 1.2034 0.8544 0.222 Uiso 1 1 calc R
C74 C -0.6504(12) 0.3980(5) 0.5851(5) 0.048(3) Uani 1 1 d .
C75 C -0.5807(17) 1.0299(9) 1.0022(6) 0.084(5) Uani 1 1 d .
H75A H -0.6308 1.0233 0.9641 0.101 Uiso 1 1 calc R
C76 C 0.2222(17) -0.3870(12) -0.1054(7) 0.133(10) Uani 1 1 d .
H76A H 0.1812 -0.3845 -0.0676 0.160 Uiso 1 1 calc R
C77 C 0.6927(10) 0.6299(5) 0.1963(5) 0.042(2) Uani 1 1 d .
H77A H 0.6400 0.6432 0.2282 0.051 Uiso 1 1 calc R
C78 C 0.2096(10) 1.0763(6) 0.3954(5) 0.050(3) Uani 1 1 d .
H78A H 0.1963 1.1176 0.4175 0.060 Uiso 1 1 calc R
C79 C 0.8683(14) 0.4388(6) 0.1228(6) 0.055(3) Uani 1 1 d .
C80 C 0.9263(14) 0.3840(6) 0.1279(8) 0.069(4) Uani 1 1 d .
H80A H 0.8982 0.3427 0.1012 0.082 Uiso 1 1 calc R
C81 C 1.0260(12) 0.3912(6) 0.1727(6) 0.056(3) Uani 1 1 d .
C82 C 0.3330(18) -0.3852(9) -0.2192(6) 0.113(7) Uani 1 1 d .
H82A H 0.3663 -0.3834 -0.2586 0.135 Uiso 1 1 calc R
C83 C 1.2044(11) 0.5143(6) 0.2990(6) 0.058(3) Uani 1 1 d .
C84 C 1.1676(11) 0.4576(6) 0.2625(6) 0.056(3) Uani 1 1 d .
H84A H 1.2057 0.4203 0.2686 0.067 Uiso 1 1 calc R
C86 C 1.0935(13) 0.2132(6) 0.1772(6) 0.057(3) Uani 1 1 d .
C87 C 1.0333(11) 0.1594(5) 0.2023(6) 0.056(3) Uani 1 1 d .
H87A H 0.9461 0.1567 0.2132 0.067 Uiso 1 1 calc R
C88 C -0.3970(9) -0.1042(5) 0.5028(5) 0.038(2) Uani 1 1 d .
H88A H -0.4805 -0.1076 0.5185 0.046 Uiso 1 1 calc R
C89 C -0.2133(11) -0.0443(5) 0.4640(5) 0.050(3) Uani 1 1 d .
H89A H -0.1690 -0.0054 0.4500 0.060 Uiso 1 1 calc R
C90 C 0.7951(11) -0.1873(5) -0.3177(5) 0.051(3) Uani 1 1 d .
H90A H 0.8067 -0.1462 -0.2902 0.061 Uiso 1 1 calc R
C91 C 0.7726(10) -0.2997(5) -0.3982(4) 0.041(2) Uani 1 1 d .
H91A H 0.7674 -0.3396 -0.4268 0.049 Uiso 1 1 calc R
C93 C 0.7253(12) -0.2467(7) -0.2984(5) 0.049(3) Uani 1 1 d .
C94 C -0.0741(10) -0.2409(5) 0.2803(5) 0.047(3) Uani 1 1 d .
H94A H -0.1372 -0.2399 0.2484 0.056 Uiso 1 1 calc R
C95 C -0.1073(10) -0.2352(6) 0.3417(5) 0.049(3) Uani 1 1 d .
H95A H -0.1937 -0.2310 0.3503 0.059 Uiso 1 1 calc R
C96 C 0.624(2) -0.1222(10) -0.0246(12) 0.141(9) Uani 1 1 d .
H96A H 0.6929 -0.0839 -0.0262 0.212 Uiso 1 1 calc R
H96B H 0.5615 -0.1089 0.0047 0.212 Uiso 1 1 calc R
H96C H 0.5789 -0.1372 -0.0657 0.212 Uiso 1 1 calc R
C98 C 0.672(4) -0.1696(16) -0.0075(8) 0.180(15) Uani 1 1 d .
H98A H 0.7156 -0.1557 0.0344 0.216 Uiso 1 1 calc R
H98B H 0.7360 -0.1833 -0.0363 0.216 Uiso 1 1 calc R
C100 C 1.2777(13) 0.1593(6) 0.1683(6) 0.065(3) Uani 1 1 d .
H10B H 1.3624 0.1585 0.1549 0.078 Uiso 1 1 calc R
C101 C 0.608(3) 0.3922(10) 0.0050(13) 0.202(17) Uani 1 1 d .
H10C H 0.5772 0.3557 -0.0291 0.302 Uiso 1 1 calc R
H10I H 0.6314 0.4342 -0.0112 0.302 Uiso 1 1 calc R
H10J H 0.5386 0.3960 0.0333 0.302 Uiso 1 1 calc R
C102 C 0.7223(19) 0.3783(7) 0.0384(8) 0.096(6) Uani 1 1 d .
H10K H 0.6988 0.3384 0.0587 0.116 Uiso 1 1 calc R
H10L H 0.7912 0.3710 0.0102 0.116 Uiso 1 1 calc R
C104 C -0.9640(11) 0.5599(5) 0.4454(5) 0.050(3) Uani 1 1 d .
H10D H -0.9726 0.5276 0.4091 0.059 Uiso 1 1 calc R
C105 C 0.0996(9) -0.2382(5) 0.3758(4) 0.039(2) Uani 1 1 d .
H10E H 0.1625 -0.2372 0.4084 0.047 Uiso 1 1 calc R
C106 C 0.167(2) -0.4358(12) -0.1546(9) 0.162(12) Uani 1 1 d .
H10F H 0.0966 -0.4703 -0.1504 0.195 Uiso 1 1 calc R
C107 C -0.3866(13) 0.0167(5) 0.4958(6) 0.049(3) Uani 1 1 d .
H10G H -0.3443 0.0519 0.4762 0.058 Uiso 1 1 calc R
C108 C -0.4825(9) 0.0293(4) 0.5273(5) 0.035(2) Uani 1 1 d .
H10H H -0.5244 -0.0047 0.5483 0.043 Uiso 1 1 calc R
C109 C -0.5326(10) 0.0921(5) 0.5334(5) 0.040(2) Uani 1 1 d .
C110 C -0.5953(10) 0.1164(5) 0.5873(5) 0.042(3) Uani 1 1 d .
C111 C -0.6436(9) 0.1756(4) 0.5891(5) 0.030(2) Uani 1 1 d .
C112 C -0.6290(10) 0.2131(5) 0.5402(5) 0.032(2) Uani 1 1 d .
C113 C -0.5641(10) 0.1877(4) 0.4892(5) 0.035(2) Uani 1 1 d .
C114 C -0.5219(11) 0.1301(5) 0.4861(5) 0.047(3) Uani 1 1 d .
H11B H -0.4828 0.1143 0.4499 0.057 Uiso 1 1 calc R
C115 C -0.6736(11) 0.2808(5) 0.5446(5) 0.035(2) Uani 1 1 d .
C116 C -0.5970(11) 0.0837(5) 0.6401(5) 0.043(3) Uani 1 1 d .
H11C H -0.5625 0.0439 0.6393 0.052 Uiso 1 1 calc R
C117 C -0.7068(12) 0.1972(5) 0.6433(6) 0.051(3) Uani 1 1 d .
H11D H -0.7506 0.2339 0.6444 0.061 Uiso 1 1 calc R
C118 C -0.6493(15) 0.1106(7) 0.6922(6) 0.063(4) Uani 1 1 d .
C119 C -0.7796(10) 0.2850(5) 0.5065(5) 0.040(3) Uani 1 1 d .
C120 C -0.9220(12) 0.2365(5) 0.4155(5) 0.047(3) Uani 1 1 d .
H12B H -0.9827 0.2664 0.4299 0.056 Uiso 1 1 calc R
H12J H -0.9740 0.1924 0.3974 0.056 Uiso 1 1 calc R
C121 C -0.8214(10) 0.3462(5) 0.5076(5) 0.038(2) Uani 1 1 d .
H12C H -0.8932 0.3490 0.4811 0.045 Uiso 1 1 calc R
C122 C -0.6105(11) 0.3334(5) 0.5828(5) 0.043(3) Uani 1 1 d .
C123 C -0.5784(15) 0.4549(6) 0.6258(6) 0.077(4) Uani 1 1 d .
H12D H -0.6042 0.4971 0.6277 0.093 Uiso 1 1 calc R
C124 C -0.7592(11) 0.4025(5) 0.5470(5) 0.041(3) Uani 1 1 d .
C125 C -0.3351(11) -0.0451(5) 0.4865(5) 0.040(3) Uani 1 1 d .
C126 C -0.4718(15) 0.2099(7) 0.3942(7) 0.059(4) Uani 1 1 d .
H12E H -0.3839 0.2063 0.4097 0.071 Uiso 1 1 calc R
H12I H -0.5133 0.1660 0.3705 0.071 Uiso 1 1 calc R
C127 C -0.9507(10) 0.6531(5) 0.5453(5) 0.044(2) Uani 1 1 d .
H12F H -0.9451 0.6859 0.5810 0.053 Uiso 1 1 calc R
C128 C -0.9066(10) 0.5948(5) 0.5512(5) 0.040(2) Uani 1 1 d .
H12G H -0.8747 0.5879 0.5903 0.048 Uiso 1 1 calc R
C129 C -1.0055(11) 0.6197(5) 0.4442(5) 0.047(3) Uani 1 1 d .
H12H H -1.0398 0.6279 0.4060 0.056 Uiso 1 1 calc R
C130 C -0.8634(11) 0.4845(5) 0.5011(5) 0.043(2) Uani 1 1 d .
H13B H -0.8770 0.4542 0.4634 0.052 Uiso 1 1 calc R
C131 C -0.9089(10) 0.5471(5) 0.5007(5) 0.039(3) Uani 1 1 d .
C132 C 0.3540(12) -0.3463(6) 0.0410(5) 0.051(3) Uani 1 1 d .
C133 C 0.4338(12) -0.3926(7) 0.0255(6) 0.061(4) Uani 1 1 d .
H13C H 0.4781 -0.3927 -0.0113 0.073 Uiso 1 1 calc R
C134 C -0.1877(12) 1.1962(6) 0.5656(6) 0.052(3) Uani 1 1 d .
C135 C -0.1275(12) 1.0521(6) 0.6753(5) 0.048(3) Uani 1 1 d .
C136 C 0.5752(11) -0.2971(7) -0.2276(5) 0.060(3) Uani 1 1 d .
H13D H 0.5511 -0.3350 -0.2589 0.072 Uiso 1 1 calc R
C137 C 0.187(8) -0.105(4) -0.028(4) 0.25(5) Uiso 1 1 d .
H13E H 0.1262 -0.0745 -0.0170 0.376 Uiso 1 1 calc R
H13I H 0.1776 -0.1200 -0.0726 0.376 Uiso 1 1 calc R
H13J H 0.2758 -0.0810 -0.0161 0.376 Uiso 1 1 calc R
C139 C -0.462(2) 0.2593(9) 0.3554(9) 0.125(8) Uani 1 1 d .
H13F H -0.4097 0.2477 0.3211 0.188 Uiso 1 1 calc R
H13G H -0.4219 0.3027 0.3791 0.188 Uiso 1 1 calc R
H13H H -0.5495 0.2618 0.3391 0.188 Uiso 1 1 calc R
C140 C -0.8066(12) 0.4654(5) 0.5464(5) 0.050(3) Uani 1 1 d .
H14A H -0.7938 0.4957 0.5842 0.060 Uiso 1 1 calc R
C141 C -0.5027(13) 0.3316(6) 0.6223(6) 0.058(3) Uani 1 1 d .
H14B H -0.4777 0.2897 0.6239 0.070 Uiso 1 1 calc R
C142 C -0.4347(17) 0.3851(7) 0.6572(7) 0.084(5) Uani 1 1 d .
H14C H -0.3581 0.3820 0.6803 0.101 Uiso 1 1 calc R
C143 C -0.4777(17) 0.4492(6) 0.6602(7) 0.091(5) Uani 1 1 d .
C144 C 0.226(2) -0.4305(12) -0.2136(7) 0.151(10) Uani 1 1 d .
C145 C 0.3972(12) -0.2962(6) -0.0576(5) 0.051(3) Uani 1 1 d .
C146 C 0.3954(13) -0.3415(7) -0.1684(6) 0.071(4) Uani 1 1 d .
C147 C 0.5132(12) -0.2994(6) -0.1707(5) 0.052(3) Uani 1 1 d .
C148 C -0.7039(14) 0.1652(6) 0.6929(6) 0.062(4) Uani 1 1 d .
H14D H -0.7415 0.1818 0.7292 0.074 Uiso 1 1 calc R
C149 C 0.047(2) 0.9588(10) 0.1421(9) 0.108(7) Uani 1 1 d .
H14E H 0.0424 0.9845 0.1099 0.130 Uiso 1 1 calc R
C150 C -0.3847(12) 0.9811(7) 0.7790(6) 0.065(3) Uani 1 1 d .
C151 C -0.1739(14) 1.0890(8) 0.7841(6) 0.074(4) Uani 1 1 d .
C152 C 0.6617(13) -0.2479(6) -0.2405(5) 0.051(3) Uani 1 1 d .
H15B H 0.6852 -0.2096 -0.2096 0.062 Uiso 1 1 calc R
C153 C -0.0630(17) 0.9101(9) 0.2212(9) 0.109(6) Uani 1 1 d .
H15H H 0.0211 0.8984 0.2312 0.163 Uiso 1 1 calc R
H15I H -0.1296 0.8695 0.2133 0.163 Uiso 1 1 calc R
H15J H -0.0856 0.9408 0.2559 0.163 Uiso 1 1 calc R
C154 C -0.1749(15) 0.9585(10) 0.1503(10) 0.120(7) Uani 1 1 d .
H15K H -0.1642 0.9788 0.1129 0.180 Uiso 1 1 calc R
H15L H -0.1999 0.9904 0.1832 0.180 Uiso 1 1 calc R
H15M H -0.2425 0.9183 0.1420 0.180 Uiso 1 1 calc R
C155 C -0.3149(12) 0.9917(6) 0.7265(6) 0.055(3) Uani 1 1 d .
C156 C 0.093(4) 1.235(4) 0.8253(18) 0.45(5) Uani 1 1 d .
H15E H 0.1213 1.2680 0.8623 0.675 Uiso 1 1 calc R
H15F H 0.0660 1.2574 0.7920 0.675 Uiso 1 1 calc R
H15G H 0.1642 1.2123 0.8127 0.675 Uiso 1 1 calc R
C158 C 0.8429(11) -0.1879(5) -0.3715(4) 0.045(3) Uani 1 1 d .
H15C H 0.8878 -0.1466 -0.3807 0.054 Uiso 1 1 calc R
C159 C -0.4879(12) 0.9233(7) 0.7732(6) 0.066(3) Uani 1 1 d .
H15D H -0.5342 0.9145 0.8082 0.079 Uiso 1 1 calc R
C160 C -0.5191(12) 0.8827(6) 0.7207(6) 0.063(3) Uani 1 1 d .
C161 C -0.4582(14) 0.8957(7) 0.6695(7) 0.078(4) Uani 1 1 d .
H16B H -0.4863 0.8670 0.6316 0.093 Uiso 1 1 calc R
C162 C -0.3567(13) 0.9489(8) 0.6701(6) 0.068(4) Uani 1 1 d .
H16C H -0.3159 0.9566 0.6334 0.081 Uiso 1 1 calc R
C163 C -0.8432(14) 0.2652(6) 0.3670(5) 0.071(4) Uani 1 1 d .
H16D H -0.9012 0.2695 0.3324 0.107 Uiso 1 1 calc R
H16E H -0.7838 0.2354 0.3524 0.107 Uiso 1 1 calc R
H16F H -0.7932 0.3092 0.3846 0.107 Uiso 1 1 calc R
O17 O 3.3986(17) -0.2978(9) 1.3997(8) 0.162(6) Uiso 1 1 d .
O18 O -0.3418(9) 0.0690(5) 0.3436(4) 0.074(2) Uiso 1 1 d .
O19 O -0.1355(17) 0.0906(8) 0.3943(8) 0.149(6) Uiso 1 1 d .
O20 O -0.153(2) 0.0455(11) 0.3022(11) 0.197(8) Uiso 1 1 d .
O21 O -0.1931(14) 0.1571(7) 0.3200(7) 0.132(4) Uiso 1 1 d .
O22 O 3.4359(16) -0.2134(9) 1.3634(8) 0.160(6) Uiso 1 1 d D
O23 O 3.4103(10) -0.3087(5) 1.2902(5) 0.083(3) Uiso 1 1 d .
O24 O 3.605(2) -0.2547(13) 1.3496(12) 0.234(10) Uiso 1 1 d D
N6 N 1.3949(10) -1.3800(5) 1.6294(5) 0.070(3) Uiso 1 1 d .
O102 O -1.3463(15) -0.8006(7) 1.1961(7) 0.137(5) Uiso 1 1 d .
C171 C 1.4031(13) -1.3520(7) 1.5875(6) 0.068(3) Uiso 1 1 d .
C172 C 1.411(2) -1.3257(10) 1.5256(10) 0.125(6) Uiso 1 1 d .
O31 O -1.053(2) -0.8818(11) 1.9805(10) 0.193(7) Uiso 1 1 d .
O32 O -0.844(5) -0.910(2) 1.977(3) 0.43(2) Uiso 1 1 d .
O33 O -1.034(5) -1.006(3) 1.996(2) 0.40(2) Uiso 1 1 d .
O34 O -0.900(3) -0.9116(17) 2.0583(18) 0.303(14) Uiso 1 1 d .
C165 C -1.536(3) -0.6398(15) 1.2320(14) 0.080(8) Uiso 0.50 1 d P
O103 O -0.155(3) -0.7933(14) 2.0115(13) 0.124(8) Uiso 0.50 1 d P
N13 N -1.097(3) -0.6296(16) 1.3773(17) 0.118(10) Uiso 0.50 1 d P
N11 N 0.044(4) -0.681(2) 1.673(2) 0.162(15) Uiso 0.50 1 d P
O106 O 0.172(6) -0.569(3) 2.010(3) 0.24(2) Uiso 0.50 1 d P
C170 C -0.056(5) -0.658(2) 1.697(2) 0.142(15) Uiso 0.50 1 d P
C169 C -0.167(5) -0.666(2) 1.724(2) 0.138(14) Uiso 0.50 1 d P
C166 C -1.197(3) -0.6360(13) 1.2820(13) 0.068(7) Uiso 0.50 1 d P
C167 C -1.129(3) -0.6450(13) 1.3349(14) 0.065(7) Uiso 0.50 1 d P
N12 N -1.311(3) -0.6507(14) 1.2667(13) 0.095(8) Uiso 0.50 1 d P
O104 O -0.484(3) -0.7801(13) 2.0788(12) 0.236(10) Uiso 1 1 d .
C168 C -1.399(4) -0.634(2) 1.209(2) 0.122(13) Uiso 0.50 1 d P
O101 O -0.325(6) -0.792(3) 1.967(3) 0.26(2) Uiso 0.50 1 d P
O105 O -0.624(5) -0.797(3) 2.003(2) 0.224(19) Uiso 0.50 1 d P
O35 O 0.6448(13) -0.4336(6) 2.5001(6) 0.108(4) Uiso 1 1 d .
C173 C 0.499(4) -0.5861(19) 2.4524(19) 0.253(17) Uiso 1 1 d .
H17C H 0.4945 -0.6339 2.4528 0.379 Uiso 1 1 calc R
H17D H 0.5000 -0.5774 2.4098 0.379 Uiso 1 1 calc R
H17E H 0.4229 -0.5720 2.4711 0.379 Uiso 1 1 calc R
N14 N 0.642(2) -0.5404(11) 2.4950(10) 0.152(7) Uiso 1 1 d .
C175 C 0.722(4) -0.4658(17) 2.5171(16) 0.202(13) Uiso 1 1 d .
H17F H 0.8063 -0.4511 2.5376 0.242 Uiso 1 1 calc R
C174 C 0.731(4) -0.575(2) 2.504(2) 0.248(19) Uiso 1 1 d .
H17G H 0.8046 -0.5471 2.5295 0.371 Uiso 1 1 calc R
H17H H 0.7610 -0.5929 2.4640 0.371 Uiso 1 1 calc R
H17I H 0.6952 -0.6128 2.5247 0.371 Uiso 1 1 calc R
O107 O 0.103(4) -0.629(2) 1.981(2) 0.194(15) Uiso 0.50 1 d P
N15 N -0.361(4) -0.465(2) 1.887(2) 0.175(16) Uiso 0.50 1 d P
C176 C -0.491(6) -0.541(3) 1.858(3) 0.164(19) Uiso 0.50 1 d P
C177 C -0.588(14) -0.577(7) 1.833(6) 0.38(6) Uiso 0.50 1 d P
O108 O 0.005(4) -1.322(2) 0.759(2) 0.203(15) Uiso 0.50 1 d P
O110 O -0.224(6) -0.748(3) 1.915(3) 0.26(2) Uiso 0.50 1 d P
O109 O -0.643(5) -0.833(2) 1.927(2) 0.225(18) Uiso 0.50 1 d P
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
N4 Cd1 N2 92.9(4) . .
N4 Cd1 N1 90.9(4) . 1_465
N2 Cd1 N1 173.9(4) . 1_465
N4 Cd1 O7 92.2(4) . .
N2 Cd1 O7 85.4(4) . .
N1 Cd1 O7 89.8(4) 1_465 .
N4 Cd1 O13 86.0(4) . .
N2 Cd1 O13 95.1(3) . .
N1 Cd1 O13 89.9(3) 1_465 .
O7 Cd1 O13 178.2(4) . .
N4 Cd1 N3 175.1(5) . 1_654
N2 Cd1 N3 86.2(3) . 1_654
N1 Cd1 N3 90.4(4) 1_465 1_654
O7 Cd1 N3 92.6(4) . 1_654
O13 Cd1 N3 89.2(4) . 1_654
N7 Cd2 N8 87.4(3) . 1_456
N7 Cd2 N9 173.1(4) . 1_645
N8 Cd2 N9 91.6(3) 1_456 1_645
N7 Cd2 O16 89.7(3) . .
N8 Cd2 O16 87.7(3) 1_456 .
N9 Cd2 O16 83.5(3) 1_645 .
N7 Cd2 N5 90.5(3) . .
N8 Cd2 N5 177.3(3) 1_456 .
N9 Cd2 N5 90.6(3) 1_645 .
O16 Cd2 N5 94.0(3) . .
N7 Cd2 O2 86.0(3) . .
N8 Cd2 O2 92.3(3) 1_456 .
N9 Cd2 O2 100.8(3) 1_645 .
O16 Cd2 O2 175.6(3) . .
N5 Cd2 O2 85.8(3) . .
O8 Cl5 O3 113.6(6) . .
O8 Cl5 O2 114.1(7) . .
O3 Cl5 O2 111.6(5) . .
O8 Cl5 O1 106.5(8) . .
O3 Cl5 O1 107.7(6) . .
O2 Cl5 O1 102.3(6) . .
O20 Cl10 O18 115.2(11) . .
O20 Cl10 O19 99.2(12) . .
O18 Cl10 O19 109.0(9) . .
O20 Cl10 O21 117.6(12) . .
O18 Cl10 O21 104.8(7) . .
O19 Cl10 O21 110.9(9) . .
O24 Cl11 O17 129.7(13) . .
O24 Cl11 O23 113.0(12) . .
O17 Cl11 O23 114.3(9) . .
O24 Cl11 O22 94.8(10) . .
O17 Cl11 O22 88.5(10) . .
O23 Cl11 O22 105.5(8) . .
O31 Cl12 O34 130.4(19) . .
O31 Cl12 O32 103(2) . .
O34 Cl12 O32 76(2) . .
O31 Cl12 O33 125(2) . .
O34 Cl12 O33 101(2) . .
O32 Cl12 O33 105(2) . .
Cl5 O2 Cd2 129.7(5) . .
C79 O4 C102 117.9(11) . .
C60 O5 C98 120.5(12) . .
C149 O7 Cd1 123.1(11) . .
C151 O9 C73 120.7(15) . .
C34 O10 C5 117.4(9) . .
C113 O11 C126 118.0(9) . .
C41 O12 C17 117.5(11) . .
C137 C54 O14 116(5) . .
C119 O15 C120 119.8(8) . .
C30 N1 C100 117.7(10) . .
C30 N1 Cd1 126.0(8) . 1_645
C100 N1 Cd1 116.2(8) . 1_645
C27 N2 C33 116.7(9) . .
C27 N2 Cd1 119.1(8) . .
C33 N2 Cd1 124.1(7) . .
C21 N3 C22 118.7(12) . .
C21 N3 Cd1 124.8(9) . 1_456
C22 N3 Cd1 116.2(9) . 1_456
C12 N4 C15 112.8(10) . .
C12 N4 Cd1 130.1(7) . .
C15 N4 Cd1 117.1(8) . .
C95 N5 C105 119.0(9) . .
C95 N5 Cd2 119.9(7) . .
C105 N5 Cd2 120.9(6) . .
C63 N7 C50 115.0(9) . .
C63 N7 Cd2 123.9(7) . .
C50 N7 Cd2 120.4(7) . .
C158 N8 C91 115.0(9) . .
C158 N8 Cd2 125.8(7) . 1_654
C91 N8 Cd2 119.1(7) . 1_654
C129 N9 C127 116.2(9) . .
C129 N9 Cd2 120.1(7) . 1_465
C127 N9 Cd2 123.4(7) . 1_465
C149 N16 C153 126.0(16) . .
C149 N16 C154 120.4(17) . .
C153 N16 C154 113.2(15) . .
C134 C1 C20 120.0(13) . .
C81 C2 C8 118.2(12) . .
C81 C2 C84 123.3(10) . .
C8 C2 C84 118.3(11) . .
C69 C3 C40 128(2) . .
C134 C4 C18 120.0(11) . .
O10 C5 C25 104.9(12) . .
C77 C6 C14 120.2(9) . .
C77 C6 C36 118.5(9) . .
C14 C6 C36 121.2(10) . .
C11 C7 C35 116.4(13) . .
C23 C8 C37 120.6(10) . .
C23 C8 C2 121.5(12) . .
C37 C8 C2 117.9(11) . .
C44 C9 C32 125.6(11) . .
C35 C10 C14 118.2(11) . .
C7 C11 C39 123.5(13) . .
C13 C12 N4 125.5(10) . .
C12 C13 C45 122.8(10) . .
C10 C14 C6 122.5(9) . .
C10 C14 C39 120.2(10) . .
C6 C14 C39 117.2(10) . .
N4 C15 C78 125.1(10) . .
C36 C16 C38 125.7(10) . .
O12 C17 C43 105.1(15) . .
C42 C18 C4 118.6(11) . .
C42 C18 C32 118.8(11) . .
C4 C18 C32 122.6(11) . .
C34 C19 C39 119.3(10) . .
C34 C19 C23 122.1(11) . .
C39 C19 C23 118.6(10) . .
C1 C20 C42 121.2(12) . .
N3 C21 C75 120.5(13) . .
N3 C22 C29 120.6(14) . .
C8 C23 C79 117.8(11) . .
C8 C23 C19 123.7(11) . .
C79 C23 C19 118.2(12) . .
C32 C24 C41 122.9(12) . .
C100 C26 C86 119.8(11) . .
N2 C27 C31 125.3(10) . .
C33 C28 C38 119.8(10) . .
C40 C29 C22 119.3(14) . .
N1 C30 C87 123.4(11) . .
C27 C31 C38 116.7(10) . .
C24 C32 C9 121.8(10) . .
C24 C32 C18 118.8(11) . .
C9 C32 C18 119.2(10) . .
C28 C33 N2 123.2(10) . .
C19 C34 O10 117.0(10) . .
C19 C34 C77 120.8(10) . .
O10 C34 C77 122.0(9) . .
C10 C35 C7 124.0(13) . .
C10 C35 Cl1 118.8(11) . .
C7 C35 Cl1 117.0(11) . .
C16 C36 C6 125.5(10) . .
C57 C37 C8 121.7(10) . .
C28 C38 C31 118.1(10) . .
C28 C38 C16 119.6(10) . .
C31 C38 C16 122.2(10) . .
C11 C39 C14 117.4(11) . .
C11 C39 C19 121.5(11) . .
C14 C39 C19 120.8(10) . .
C75 C40 C29 120.4(12) . .
C75 C40 C3 122.9(15) . .
C29 C40 C3 116.7(15) . .
O12 C41 C135 116.1(10) . .
O12 C41 C24 123.6(10) . .
C135 C41 C24 120.0(11) . .
C18 C42 C20 118.8(11) . .
C18 C42 C135 120.3(10) . .
C20 C42 C135 120.9(10) . .
C9 C44 C45 124.6(11) . .
C13 C45 C78 115.8(10) . .
C13 C45 C44 123.0(10) . .
C78 C45 C44 120.5(9) . .
C56 C46 C86 122.0(13) . .
C145 C47 C146 120.8(12) . .
C145 C47 C76 120.1(11) . .
C146 C47 C76 119.0(13) . .
C133 C49 C62 121.9(11) . .
N7 C50 C89 124.6(9) . .
C60 C51 C147 119.7(11) . .
C91 C52 C93 121.6(10) . .
C66 C53 C67 124.4(11) . .
C65 O14 C54 118.7(13) . .
C65 C55 C132 119.1(11) . .
C65 C55 C145 121.0(11) . .
C132 C55 C145 119.9(10) . .
C46 C56 C81 121.9(14) . .
C37 C57 C83 119.6(11) . .
C62 C58 C64 119.5(11) . .
C67 C59 C105 124.5(9) . .
C145 C60 O5 117.3(11) . .
C145 C60 C51 121.1(11) . .
O5 C60 C51 121.0(11) . .
C64 C61 C68 121.1(12) . .
C64 C61 C66 122.2(13) . .
C68 C61 C66 116.8(12) . .
C58 C62 C49 120.9(12) . .
C58 C62 Cl4 122.0(10) . .
C49 C62 Cl4 117.1(10) . .
N7 C63 C88 124.9(9) . .
C61 C64 C58 121.2(11) . .
C61 C64 C132 119.7(12) . .
C58 C64 C132 119.1(11) . .
O14 C65 C68 121.7(14) . .
O14 C65 C55 113.8(12) . .
C68 C65 C55 124.2(13) . .
C53 C66 C61 129.8(12) . .
C59 C67 C94 114.7(10) . .
C59 C67 C53 125.1(11) . .
C94 C67 C53 120.0(10) . .
C65 C68 C61 117.5(13) . .
C3 C69 C71 126.3(19) . .
C71 C70 C151 119.9(15) . .
C70 C71 C150 123.0(13) . .
C70 C71 C69 117.3(14) . .
C150 C71 C69 119.5(16) . .
C151 C72 C155 117.5(12) . .
C151 C72 C135 120.4(13) . .
C155 C72 C135 122.0(11) . .
O9 C73 C156 108(2) . .
C124 C74 C123 122.1(10) . .
C124 C74 C122 118.7(10) . .
C123 C74 C122 119.3(10) . .
C40 C75 C21 120.6(13) . .
C106 C76 C47 121.9(15) . .
C6 C77 C34 121.2(9) . .
C15 C78 C45 117.9(9) . .
O4 C79 C80 123.8(12) . .
O4 C79 C23 114.6(10) . .
C80 C79 C23 121.5(13) . .
C79 C80 C81 118.1(13) . .
C80 C81 C2 122.9(11) . .
C80 C81 C56 118.4(12) . .
C2 C81 C56 118.7(13) . .
C144 C82 C146 121.0(13) . .
C84 C83 C57 121.7(11) . .
C84 C83 Cl3 119.7(9) . .
C57 C83 Cl3 118.6(10) . .
C83 C84 C2 120.7(10) . .
C87 C86 C26 116.7(10) . .
C87 C86 C46 120.2(11) . .
C26 C86 C46 123.0(10) . .
C86 C87 C30 119.6(11) . .
C125 C88 C63 118.4(8) . .
C50 C89 C125 119.7(9) . .
C158 C90 C93 122.4(10) . .
C52 C91 N8 123.8(9) . .
C52 C93 C90 111.5(9) . .
C52 C93 C152 123.9(11) . .
C90 C93 C152 124.5(11) . .
C67 C94 C95 120.0(10) . .
N5 C95 C94 122.6(10) . .
C96 C98 O5 105(3) . .
N1 C100 C26 122.6(12) . .
O4 C102 C101 103.8(13) . .
C129 C104 C131 119.5(10) . .
N5 C105 C59 118.7(9) . .
C76 C106 C144 115.5(15) . .
C108 C107 C125 128.0(11) . .
C107 C108 C109 125.4(10) . .
C114 C109 C110 117.5(9) . .
C114 C109 C108 120.1(9) . .
C110 C109 C108 122.4(9) . .
C111 C110 C116 120.3(10) . .
C111 C110 C109 119.2(10) . .
C116 C110 C109 120.3(9) . .
C110 C111 C112 121.3(9) . .
C110 C111 C117 117.0(10) . .
C112 C111 C117 121.7(9) . .
C111 C112 C113 117.1(8) . .
C111 C112 C115 120.8(8) . .
C113 C112 C115 122.0(8) . .
C114 C113 O11 124.9(10) . .
C114 C113 C112 122.1(10) . .
O11 C113 C112 113.0(8) . .
C113 C114 C109 122.8(10) . .
C122 C115 C119 121.7(10) . .
C122 C115 C112 120.4(10) . .
C119 C115 C112 117.9(9) . .
C118 C116 C110 119.0(11) . .
C148 C117 C111 120.2(10) . .
C148 C118 C116 120.9(12) . .
C148 C118 Cl7 119.5(10) . .
C116 C118 Cl7 119.5(10) . .
O15 C119 C115 119.8(9) . .
O15 C119 C121 120.3(10) . .
C115 C119 C121 119.9(9) . .
O15 C120 C163 111.1(10) . .
C124 C121 C119 120.7(10) . .
C115 C122 C141 123.7(10) . .
C115 C122 C74 120.1(10) . .
C141 C122 C74 116.2(10) . .
C143 C123 C74 120.6(11) . .
C121 C124 C74 118.9(9) . .
C121 C124 C140 118.6(11) . .
C74 C124 C140 122.4(10) . .
C88 C125 C89 117.2(9) . .
C88 C125 C107 123.5(11) . .
C89 C125 C107 119.2(10) . .
C139 C126 O11 109.8(12) . .
N9 C127 C128 124.2(10) . .
C131 C128 C127 119.9(10) . .
N9 C129 C104 123.9(10) . .
C140 C130 C131 127.6(11) . .
C128 C131 C104 116.2(9) . .
C128 C131 C130 124.8(10) . .
C104 C131 C130 118.9(10) . .
C133 C132 C55 123.0(11) . .
C133 C132 C64 118.9(12) . .
C55 C132 C64 117.9(11) . .
C49 C133 C132 119.5(10) . .
C1 C134 C4 121.4(12) . .
C1 C134 Cl6 120.3(10) . .
C4 C134 Cl6 118.1(10) . .
C41 C135 C72 120.1(11) . .
C41 C135 C42 118.9(10) . .
C72 C135 C42 120.9(10) . .
C152 C136 C147 126.4(11) . .
C130 C140 C124 127.9(11) . .
C142 C141 C122 123.4(11) . .
C141 C142 C143 119.6(14) . .
C123 C143 C142 120.8(12) . .
C123 C143 Cl9 121.7(10) . .
C142 C143 Cl9 117.3(11) . .
C82 C144 C106 122.8(14) . .
C82 C144 Cl2 119.2(11) . .
C106 C144 Cl2 118.0(12) . .
C60 C145 C47 121.0(11) . .
C60 C145 C55 121.1(11) . .
C47 C145 C55 117.8(10) . .
C82 C146 C147 122.9(12) . .
C82 C146 C47 119.1(13) . .
C147 C146 C47 117.9(12) . .
C146 C147 C51 119.4(11) . .
C146 C147 C136 121.0(11) . .
C51 C147 C136 119.6(11) . .
C118 C148 C117 122.0(11) . .
O7 C149 N16 122.9(19) . .
C155 C150 C71 116.5(13) . .
C155 C150 C159 117.8(12) . .
C71 C150 C159 125.7(12) . .
O9 C151 C72 116.9(12) . .
O9 C151 C70 122.5(14) . .
C72 C151 C70 120.5(14) . .
C136 C152 C93 125.7(12) . .
C162 C155 C150 118.4(13) . .
C162 C155 C72 119.5(12) . .
C150 C155 C72 122.1(12) . .
C90 C158 N8 125.6(10) . .
C160 C159 C150 121.6(12) . .
C159 C160 C161 120.4(13) . .
C159 C160 Cl8 119.6(11) . .
C161 C160 Cl8 120.0(11) . .
C160 C161 C162 122.7(13) . .
C161 C162 C155 118.8(13) . .
N6 C171 C172 171.0(15) . .
C169 C170 N11 152(5) . .
N12 C166 C167 130(3) . .
N13 C167 C166 150(4) . .
C166 N12 C168 132(3) . .
C165 C168 N12 104(3) . .
C174 N14 C175 101(3) . .
C174 N14 C173 115(3) . .
C175 N14 C173 143(2) . .
O35 C175 N14 100(3) . .
C177 C176 N15 163(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.280(11) .
Cd1 N2 2.324(9) .
Cd1 N1 2.333(10) 1_465
Cd1 O7 2.343(11) .
Cd1 O13 2.344(9) .
Cd1 N3 2.350(11) 1_654
Cd2 N7 2.307(10) .
Cd2 N8 2.322(10) 1_456
Cd2 N9 2.330(9) 1_645
Cd2 O16 2.346(8) .
Cd2 N5 2.351(9) .
Cd2 O2 2.402(9) .
Cl1 C35 1.765(15) .
Cl2 C144 1.744(16) .
Cl3 C83 1.764(13) .
Cl4 C62 1.749(13) .
Cl5 O8 1.360(9) .
Cl5 O3 1.385(9) .
Cl5 O2 1.406(10) .
Cl5 O1 1.482(10) .
Cl6 C134 1.748(12) .
Cl7 C118 1.733(13) .
Cl8 C160 1.717(14) .
Cl9 C143 1.733(13) .
Cl10 O20 1.30(2) .
Cl10 O18 1.432(10) .
Cl10 O19 1.435(18) .
Cl10 O21 1.485(15) .
Cl11 O24 1.41(2) .
Cl11 O17 1.407(18) .
Cl11 O23 1.444(11) .
Cl11 O22 1.460(17) .
Cl12 O31 1.34(2) .
Cl12 O34 1.43(4) .
Cl12 O32 1.66(6) .
Cl12 O33 1.66(5) .
O4 C79 1.374(15) .
O4 C102 1.427(16) .
O5 C60 1.309(14) .
O5 C98 1.42(4) .
O7 C149 1.29(2) .
O9 C151 1.329(17) .
O9 C73 1.38(2) .
O10 C34 1.337(13) .
O10 C5 1.415(17) .
O11 C113 1.335(13) .
O11 C126 1.475(15) .
O12 C41 1.343(14) .
O12 C17 1.423(16) .
C54 C137 1.28(8) .
C54 O14 1.50(4) .
O15 C119 1.384(12) .
O15 C120 1.418(13) .
N1 C30 1.296(15) .
N1 C100 1.364(15) .
N1 Cd1 2.333(10) 1_645
N2 C27 1.295(14) .
N2 C33 1.376(15) .
N3 C21 1.297(18) .
N3 C22 1.376(17) .
N3 Cd1 2.350(11) 1_456
N4 C12 1.354(14) .
N4 C15 1.377(14) .
N5 C95 1.306(14) .
N5 C105 1.345(13) .
N7 C63 1.330(13) .
N7 C50 1.340(13) .
N8 C158 1.319(13) .
N8 C91 1.371(13) .
N8 Cd2 2.322(10) 1_654
N9 C129 1.319(13) .
N9 C127 1.329(14) .
N9 Cd2 2.330(9) 1_465
N16 C149 1.27(2) .
N16 C153 1.390(19) .
N16 C154 1.426(19) .
C1 C134 1.323(18) .
C1 C20 1.361(18) .
C2 C81 1.397(17) .
C2 C8 1.417(14) .
C2 C84 1.437(18) .
C3 C69 1.23(2) .
C3 C40 1.51(2) .
C4 C134 1.360(16) .
C4 C18 1.398(17) .
C5 C25 1.544(19) .
C6 C77 1.389(15) .
C6 C14 1.425(14) .
C6 C36 1.481(13) .
C7 C11 1.317(19) .
C7 C35 1.469(19) .
C8 C23 1.378(17) .
C8 C37 1.394(16) .
C9 C44 1.354(16) .
C9 C32 1.470(16) .
C10 C35 1.330(17) .
C10 C14 1.400(15) .
C11 C39 1.414(17) .
C12 C13 1.326(15) .
C13 C45 1.349(14) .
C14 C39 1.442(15) .
C15 C78 1.378(15) .
C16 C36 1.315(14) .
C16 C38 1.459(15) .
C17 C43 1.53(3) .
C18 C42 1.378(16) .
C18 C32 1.469(15) .
C19 C34 1.325(15) .
C19 C39 1.462(18) .
C19 C23 1.483(16) .
C20 C42 1.381(16) .
C21 C75 1.396(18) .
C22 C29 1.376(17) .
C23 C79 1.450(17) .
C24 C32 1.348(17) .
C24 C41 1.411(17) .
C26 C100 1.364(16) .
C26 C86 1.404(16) .
C27 C31 1.393(14) .
C28 C33 1.322(14) .
C28 C38 1.404(15) .
C29 C40 1.32(2) .
C30 C87 1.400(15) .
C31 C38 1.393(16) .
C34 C77 1.443(14) .
C37 C57 1.353(16) .
C40 C75 1.32(2) .
C41 C135 1.365(16) .
C42 C135 1.467(16) .
C44 C45 1.471(16) .
C45 C78 1.433(15) .
C46 C56 1.340(18) .
C46 C86 1.481(16) .
C47 C145 1.407(18) .
C47 C146 1.440(17) .
C47 C76 1.42(2) .
C49 C133 1.323(17) .
C49 C62 1.427(16) .
C50 C89 1.373(13) .
C51 C60 1.421(16) .
C51 C147 1.437(16) .
C52 C91 1.333(13) .
C52 C93 1.429(15) .
C53 C66 1.332(15) .
C53 C67 1.418(14) .
O14 C65 1.377(16) .
C55 C65 1.389(19) .
C55 C132 1.429(17) .
C55 C145 1.527(15) .
C56 C81 1.506(17) .
C57 C83 1.399(15) .
C58 C62 1.356(17) .
C58 C64 1.373(17) .
C59 C67 1.329(15) .
C59 C105 1.404(13) .
C60 C145 1.307(16) .
C61 C64 1.372(18) .
C61 C68 1.46(2) .
C61 C66 1.482(17) .
C63 C88 1.404(13) .
C64 C132 1.479(15) .
C65 C68 1.371(18) .
C67 C94 1.395(15) .
C69 C71 1.536(18) .
C70 C71 1.33(2) .
C70 C151 1.441(19) .
C71 C150 1.44(2) .
C72 C151 1.405(17) .
C72 C155 1.425(19) .
C72 C135 1.470(17) .
C73 C156 1.61(6) .
C74 C124 1.415(16) .
C74 C123 1.438(16) .
C74 C122 1.458(15) .
C76 C106 1.39(2) .
C79 C80 1.390(17) .
C80 C81 1.382(19) .
C82 C144 1.35(2) .
C82 C146 1.385(19) .
C83 C84 1.301(17) .
C86 C87 1.378(16) .
C88 C125 1.380(14) .
C89 C125 1.388(15) .
C90 C158 1.304(14) .
C90 C93 1.440(16) .
C93 C152 1.463(16) .
C94 C95 1.401(14) .
C96 C98 1.28(3) .
C101 C102 1.48(3) .
C104 C129 1.381(13) .
C104 C131 1.406(15) .
C106 C144 1.47(2) .
C107 C108 1.287(15) .
C107 C125 1.458(16) .
C108 C109 1.469(12) .
C109 C114 1.387(15) .
C109 C110 1.448(14) .
C110 C111 1.396(13) .
C110 C116 1.425(15) .
C111 C112 1.412(14) .
C111 C117 1.439(15) .
C112 C113 1.417(14) .
C112 C115 1.539(14) .
C113 C114 1.331(14) .
C115 C122 1.321(15) .
C115 C119 1.388(15) .
C116 C118 1.376(17) .
C117 C148 1.357(17) .
C118 C148 1.346(17) .
C119 C121 1.403(14) .
C120 C163 1.501(17) .
C121 C124 1.382(14) .
C122 C141 1.407(16) .
C123 C143 1.307(18) .
C124 C140 1.468(14) .
C126 C139 1.41(2) .
C127 C128 1.382(13) .
C128 C131 1.364(14) .
C130 C140 1.287(15) .
C130 C131 1.451(14) .
C132 C133 1.391(18) .
C136 C152 1.309(16) .
C136 C147 1.436(15) .
C141 C142 1.320(19) .
C142 C143 1.461(18) .
C146 C147 1.387(17) .
C150 C155 1.415(17) .
C150 C159 1.448(19) .
C155 C162 1.414(18) .
C159 C160 1.312(18) .
C160 C161 1.354(19) .
C161 C162 1.39(2) .
N6 C171 1.157(15) .
C171 C172 1.54(2) .
C165 C168 1.54(5) .
N13 C167 0.97(4) .
N11 C170 1.32(6) .
O106 O107 1.36(6) .
C170 C169 1.33(6) .
C166 N12 1.20(3) .
C166 C167 1.39(4) .
N12 C168 1.65(5) .
O105 O109 1.73(6) .
O35 C175 1.22(3) .
C173 N14 1.78(4) .
N14 C174 1.30(4) .
N14 C175 1.61(4) .
N15 C176 1.90(7) .
C176 C177 1.21(13) .
