#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007524.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_7007524
loop_
_publ_author_name
'Wu, Chuan-De'
'Lin, Wenbin'
_publ_section_title
;
 Homochiral porous solids based on 1D coordination polymers built from
 46-membered macrocycles.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4563
_journal_page_last               4569
_journal_paper_doi               10.1039/b606817k
_journal_year                    2006
_chemical_formula_sum            'C83.5 H90.5 Cd Cl2 N5.5 O18.5'
_chemical_formula_weight         1650.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 104.80(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.00(13)
_cell_length_b                   12.93(3)
_cell_length_c                   19.36(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.02
_cell_volume                     10165(5)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27368
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       0.00036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13601
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.1055
_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)+(0.0824P)²+78.6893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                9319
_reflns_number_total             13601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606817k.txt
_cod_data_source_block           new4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        10163(47)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C83.50 H90.50 Cd Cl2 N5.50 O18.50'
_cod_database_code               7007524
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1396
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
Cd1 Cd 0.63809(2) 0.37543(11) -0.10407(4) 0.0825(3) Uani 1 1 d . . .
O1 O 0.4322(3) 0.9733(9) 0.3046(5) 0.118(4) Uani 1 1 d . . .
O2 O 0.4839(4) 1.1198(9) 0.2919(6) 0.141(4) Uani 1 1 d . . .
O3 O 0.8197(3) -0.3141(7) 0.4795(5) 0.114(3) Uani 1 1 d . . .
O4 O 0.8646(2) -0.1347(12) 0.5442(5) 0.117(3) Uani 1 1 d . . .
O5 O 0.5942(3) 0.2566(9) -0.1155(6) 0.123(4) Uani 1 1 d . . .
O6 O 0.6832(3) 0.4948(9) -0.0905(6) 0.127(4) Uani 1 1 d D . .
N1 N 0.6149(3) 0.4873(11) -0.0364(6) 0.097(4) Uani 1 1 d . . .
N2 N 0.6100(3) 0.4623(9) 0.7928(6) 0.080(3) Uani 1 1 d . . .
N3 N 0.6641(3) 0.2720(9) 0.8278(5) 0.081(3) Uani 1 1 d . . .
N4 N 0.6662(3) 0.2928(11) -0.0005(5) 0.096(3) Uani 1 1 d . . .
C1 C 0.5836(4) 0.4938(14) -0.0470(9) 0.115(5) Uani 1 1 d . . .
H1A H 0.5701 0.4572 -0.0863 0.139 Uiso 1 1 calc R . .
C2 C 0.5683(4) 0.5515(16) -0.0042(10) 0.124(6) Uani 1 1 d . . .
H2A H 0.5451 0.5481 -0.0120 0.149 Uiso 1 1 calc R . .
C3 C 0.5865(4) 0.6134(12) 0.0493(8) 0.098(4) Uani 1 1 d . . .
C4 C 0.6203(5) 0.6080(18) 0.0580(11) 0.156(8) Uani 1 1 d . . .
H4A H 0.6341 0.6480 0.0950 0.187 Uiso 1 1 calc R . .
C5 C 0.6344(6) 0.550(2) 0.0178(15) 0.173(10) Uani 1 1 d . . .
H5A H 0.6576 0.5508 0.0253 0.207 Uiso 1 1 calc R . .
C6 C 0.5713(5) 0.6744(14) 0.0955(7) 0.109(5) Uani 1 1 d . . .
H6A H 0.5859 0.7089 0.1342 0.131 Uiso 1 1 calc R . .
C7 C 0.5403(5) 0.6871(13) 0.0899(7) 0.105(5) Uani 1 1 d . . .
H7A H 0.5254 0.6510 0.0525 0.127 Uiso 1 1 calc R . .
C8 C 0.5260(4) 0.7522(12) 0.1362(8) 0.098(4) Uani 1 1 d . . .
C9 C 0.4925(5) 0.7565(13) 0.1224(7) 0.108(5) Uani 1 1 d . . .
H9A H 0.4797 0.7219 0.0814 0.130 Uiso 1 1 calc R . .
C10 C 0.4760(5) 0.8106(10) 0.1667(7) 0.095(4) Uani 1 1 d . . .
C11 C 0.4408(5) 0.8185(12) 0.1500(9) 0.109(5) Uani 1 1 d . . .
H11A H 0.4279 0.7894 0.1069 0.131 Uiso 1 1 calc R . .
C12 C 0.4260(4) 0.8667(17) 0.1951(7) 0.114(5) Uani 1 1 d . . .
H12A H 0.4026 0.8685 0.1856 0.137 Uiso 1 1 calc R . .
C13 C 0.4455(4) 0.9138(11) 0.2560(8) 0.102(5) Uani 1 1 d . . .
C14 C 0.4794(4) 0.9111(8) 0.2764(7) 0.080(4) Uani 1 1 d . . .
C15 C 0.4957(4) 0.8638(17) 0.2295(7) 0.110(5) Uani 1 1 d . . .
C16 C 0.5299(4) 0.8508(10) 0.2431(7) 0.089(4) Uani 1 1 d . . .
H16A H 0.5432 0.8785 0.2863 0.107 Uiso 1 1 calc R . .
C17 C 0.5451(4) 0.8016(12) 0.1988(8) 0.099(4) Uani 1 1 d . . .
H17A H 0.5685 0.8001 0.2095 0.119 Uiso 1 1 calc R . .
C18 C 0.4043(5) 1.0360(14) 0.2733(9) 0.125(6) Uani 1 1 d . . .
H18A H 0.3841 0.9932 0.2605 0.150 Uiso 1 1 calc R . .
H18B H 0.4072 1.0700 0.2295 0.150 Uiso 1 1 calc R . .
C19 C 0.4017(5) 1.1125(17) 0.3258(12) 0.151(7) Uani 1 1 d . . .
H19A H 0.3829 1.1579 0.3060 0.227 Uiso 1 1 calc R . .
H19B H 0.4219 1.1538 0.3385 0.227 Uiso 1 1 calc R . .
H19C H 0.3985 1.0779 0.3686 0.227 Uiso 1 1 calc R . .
C20 C 0.4747(11) 1.262(4) 0.2189(16) 0.35(2) Uiso 1 1 d D . .
H20A H 0.4713 1.3372 0.2193 0.526 Uiso 1 1 calc R . .
H20B H 0.4534 1.2275 0.2018 0.526 Uiso 1 1 calc R . .
H20C H 0.4888 1.2456 0.1871 0.526 Uiso 1 1 calc R . .
C21 C 0.4904(9) 1.227(2) 0.2906(15) 0.265(19) Uani 1 1 d D . .
H21A H 0.5144 1.2398 0.3020 0.318 Uiso 1 1 calc R . .
H21B H 0.4812 1.2640 0.3260 0.318 Uiso 1 1 calc R . .
C22 C 0.5000(4) 0.9600(11) 0.3446(7) 0.086(4) Uani 1 1 d . . .
C23 C 0.5014(4) 1.0640(13) 0.3490(8) 0.108(5) Uani 1 1 d . . .
C24 C 0.5196(4) 1.1138(13) 0.4127(10) 0.114(5) Uani 1 1 d . . .
H24A H 0.5211 1.1871 0.4149 0.136 Uiso 1 1 calc R . .
C25 C 0.5338(5) 1.0597(15) 0.4665(10) 0.114(6) Uani 1 1 d . . .
H25A H 0.5442 1.0941 0.5097 0.136 Uiso 1 1 calc R . .
C26 C 0.5349(4) 0.9481(12) 0.4645(8) 0.085(4) Uani 1 1 d . . .
C27 C 0.5510(3) 0.8895(13) 0.5248(6) 0.087(4) Uani 1 1 d . . .
H27A H 0.5627 0.9247 0.5666 0.104 Uiso 1 1 calc R . .
C28 C 0.5503(4) 0.7835(14) 0.5251(7) 0.095(4) Uani 1 1 d . . .
C29 C 0.5320(4) 0.7323(11) 0.4594(8) 0.078(4) Uani 1 1 d . . .
H29A H 0.5318 0.6589 0.4570 0.094 Uiso 1 1 calc R . .
C30 C 0.5151(3) 0.7889(12) 0.4007(7) 0.078(4) Uani 1 1 d . . .
H30A H 0.5025 0.7549 0.3590 0.094 Uiso 1 1 calc R . .
C31 C 0.5168(3) 0.8993(11) 0.4038(7) 0.079(4) Uani 1 1 d . . .
C32 C 0.5655(4) 0.7241(13) 0.5888(6) 0.094(4) Uani 1 1 d . . .
H32A H 0.5786 0.7630 0.6273 0.113 Uiso 1 1 calc R . .
C33 C 0.5636(3) 0.6242(12) 0.6010(7) 0.087(4) Uani 1 1 d . . .
H33A H 0.5511 0.5826 0.5634 0.104 Uiso 1 1 calc R . .
C34 C 0.6113(4) 0.5658(12) 0.7886(6) 0.094(4) Uani 1 1 d . . .
H34A H 0.6230 0.6029 0.8296 0.113 Uiso 1 1 calc R . .
C35 C 0.5967(4) 0.6211(11) 0.7280(7) 0.091(4) Uani 1 1 d . . .
H35A H 0.5988 0.6942 0.7286 0.110 Uiso 1 1 calc R . .
C36 C 0.5793(3) 0.5737(11) 0.6671(6) 0.072(3) Uani 1 1 d . . .
C37 C 0.5769(3) 0.4660(13) 0.6720(6) 0.088(4) Uani 1 1 d . . .
H37A H 0.5641 0.4286 0.6322 0.106 Uiso 1 1 calc R . .
C38 C 0.5927(3) 0.4121(10) 0.7335(6) 0.082(4) Uani 1 1 d . . .
H38A H 0.5913 0.3388 0.7339 0.099 Uiso 1 1 calc R . .
C39 C 0.6699(3) 0.1706(12) 0.8354(7) 0.092(4) Uani 1 1 d . . .
H39A H 0.6621 0.1380 0.8720 0.111 Uiso 1 1 calc R . .
C40 C 0.6854(3) 0.1072(12) 0.7977(8) 0.097(5) Uani 1 1 d . . .
H40A H 0.6871 0.0346 0.8053 0.116 Uiso 1 1 calc R . .
C41 C 0.6990(4) 0.1597(13) 0.7450(8) 0.096(4) Uani 1 1 d . . .
C42 C 0.6924(4) 0.2676(14) 0.7359(8) 0.121(6) Uani 1 1 d . . .
H42A H 0.6996 0.3046 0.7002 0.145 Uiso 1 1 calc R . .
C43 C 0.6754(4) 0.3199(11) 0.7790(7) 0.100(4) Uani 1 1 d . . .
H43A H 0.6720 0.3923 0.7728 0.120 Uiso 1 1 calc R . .
C44 C 0.7184(5) 0.1105(15) 0.7017(13) 0.165(11) Uani 1 1 d . . .
H44A H 0.7263 0.1570 0.6719 0.198 Uiso 1 1 calc R . .
C45 C 0.7260(5) 0.026(2) 0.6970(10) 0.140(7) Uani 1 1 d . . .
H45A H 0.7196 -0.0206 0.7291 0.168 Uiso 1 1 calc R . .
C46 C 0.7450(4) -0.024(2) 0.6466(7) 0.124(7) Uani 1 1 d . . .
C47 C 0.7488(5) -0.126(2) 0.6462(10) 0.156(8) Uani 1 1 d . . .
H47A H 0.7390 -0.1681 0.6755 0.187 Uiso 1 1 calc R . .
C48 C 0.7661(4) -0.1709(15) 0.6057(7) 0.113(6) Uani 1 1 d . . .
C49 C 0.7707(8) -0.2796(19) 0.6058(13) 0.182(12) Uani 1 1 d . . .
H49A H 0.7608 -0.3196 0.6357 0.218 Uiso 1 1 calc R . .
C50 C 0.7884(6) -0.3318(14) 0.5661(10) 0.156(9) Uani 1 1 d . . .
H50A H 0.7909 -0.4048 0.5683 0.187 Uiso 1 1 calc R . .
C51 C 0.8025(4) -0.2697(13) 0.5221(7) 0.102(5) Uani 1 1 d . . .
C52 C 0.7984(3) -0.1649(11) 0.5175(6) 0.082(4) Uani 1 1 d . . .
C53 C 0.7808(3) -0.1097(15) 0.5592(6) 0.083(4) Uani 1 1 d . . .
C54 C 0.7781(4) -0.0048(13) 0.5602(7) 0.093(4) Uani 1 1 d . . .
H54A H 0.7887 0.0367 0.5322 0.111 Uiso 1 1 calc R . .
C55 C 0.7599(5) 0.0410(16) 0.6019(9) 0.113(6) Uani 1 1 d . . .
H55A H 0.7571 0.1140 0.6016 0.135 Uiso 1 1 calc R . .
C56 C 0.8312(5) -0.4161(15) 0.4967(11) 0.139(6) Uani 1 1 d D . .
H56A H 0.8354 -0.4264 0.5489 0.167 Uiso 1 1 calc R . .
H56B H 0.8139 -0.4656 0.4729 0.167 Uiso 1 1 calc R . .
C57 C 0.8598(7) -0.438(2) 0.4762(17) 0.231(15) Uani 1 1 d D . .
H57A H 0.8665 -0.5095 0.4884 0.347 Uiso 1 1 calc R . .
H57B H 0.8774 -0.3910 0.5011 0.347 Uiso 1 1 calc R . .
H57C H 0.8559 -0.4280 0.4245 0.347 Uiso 1 1 calc R . .
C58 C 0.9188(8) -0.184(3) 0.6188(17) 0.274(18) Uani 1 1 d . . .
H58A H 0.9425 -0.1831 0.6221 0.411 Uiso 1 1 calc R . .
H58B H 0.9114 -0.2564 0.6186 0.411 Uiso 1 1 calc R . .
H58C H 0.9145 -0.1483 0.6600 0.411 Uiso 1 1 calc R . .
C59 C 0.9015(5) -0.135(3) 0.5549(10) 0.180(9) Uani 1 1 d . . .
H59A H 0.9067 -0.1699 0.5137 0.217 Uiso 1 1 calc R . .
H59B H 0.9092 -0.0623 0.5555 0.217 Uiso 1 1 calc R . .
C60 C 0.8140(3) -0.1042(11) 0.4674(5) 0.074(4) Uani 1 1 d . . .
C61 C 0.7935(4) -0.0614(10) 0.4028(6) 0.079(3) Uani 1 1 d . . .
C62 C 0.7597(4) -0.0727(10) 0.3814(7) 0.088(4) Uani 1 1 d . . .
H62A H 0.7490 -0.1125 0.4099 0.106 Uiso 1 1 calc R . .
C63 C 0.7415(4) -0.0282(13) 0.3203(8) 0.106(5) Uani 1 1 d . . .
H63A H 0.7183 -0.0380 0.3056 0.128 Uiso 1 1 calc R . .
C64 C 0.7584(7) 0.0354(13) 0.2777(7) 0.126(8) Uani 1 1 d . . .
C65 C 0.7907(6) 0.0424(14) 0.2981(8) 0.124(7) Uani 1 1 d . . .
H65A H 0.8016 0.0814 0.2694 0.149 Uiso 1 1 calc R . .
C66 C 0.8091(5) -0.0032(10) 0.3577(7) 0.096(5) Uani 1 1 d . . .
C67 C 0.8436(6) 0.0013(15) 0.3772(11) 0.124(6) Uani 1 1 d . . .
H67A H 0.8542 0.0353 0.3458 0.148 Uiso 1 1 calc R . .
C68 C 0.8623(5) -0.0387(15) 0.4367(9) 0.119(6) Uani 1 1 d . . .
H68A H 0.8855 -0.0287 0.4488 0.143 Uiso 1 1 calc R . .
C69 C 0.8473(4) -0.0970(15) 0.4825(7) 0.112(6) Uani 1 1 d . . .
C70 C 0.7417(7) 0.1038(18) 0.2081(13) 0.173(11) Uani 1 1 d D . .
H70A H 0.7548 0.1406 0.1828 0.207 Uiso 1 1 calc R . .
C71 C 0.7119(6) 0.106(2) 0.1894(12) 0.163(10) Uani 1 1 d D . .
H71A H 0.6968 0.0712 0.2103 0.195 Uiso 1 1 calc R . .
C72 C 0.6510(5) 0.2389(13) 0.0395(8) 0.118(6) Uani 1 1 d . . .
H72A H 0.6277 0.2356 0.0290 0.142 Uiso 1 1 calc R . .
C73 C 0.6714(8) 0.1856(14) 0.0995(8) 0.149(9) Uani 1 1 d . . .
H73A H 0.6601 0.1471 0.1275 0.179 Uiso 1 1 calc R . .
C74 C 0.7033(7) 0.1826(17) 0.1210(10) 0.138(9) Uani 1 1 d . . .
C75 C 0.7152(5) 0.230(2) 0.0776(10) 0.157(9) Uani 1 1 d . . .
H75A H 0.7384 0.2281 0.0858 0.189 Uiso 1 1 calc R . .
C76 C 0.6976(4) 0.2844(18) 0.0178(9) 0.152(8) Uani 1 1 d . . .
H76A H 0.7097 0.3176 -0.0111 0.182 Uiso 1 1 calc R . .
Cl1 Cl 0.5000 0.3915(5) 0.5000 0.169(3) Uani 1 2 d S . .
O8 O 0.4720(4) 0.3282(12) 0.4702(8) 0.178(6) Uiso 1 1 d . . .
O9 O 0.5101(5) 0.4516(17) 0.4489(11) 0.226(8) Uiso 1 1 d . . .
N5 N 0.4805(5) 0.5304(14) 0.7646(11) 0.158(6) Uiso 1 1 d . . .
O12 O 0.5022(5) 0.4714(15) 0.8760(11) 0.214(7) Uiso 1 1 d . . .
C89 C 0.5111(6) 0.547(2) 0.7531(14) 0.190(10) Uiso 1 1 d . . .
H89A H 0.5282 0.5251 0.7951 0.284 Uiso 1 1 calc R . .
H89B H 0.5138 0.6214 0.7448 0.284 Uiso 1 1 calc R . .
H89C H 0.5132 0.5080 0.7112 0.284 Uiso 1 1 calc R . .
C90 C 0.4530(8) 0.557(2) 0.7042(16) 0.234(12) Uiso 1 1 d . . .
H90A H 0.4322 0.5370 0.7147 0.351 Uiso 1 1 calc R . .
H90B H 0.4553 0.5209 0.6613 0.351 Uiso 1 1 calc R . .
H90C H 0.4529 0.6321 0.6960 0.351 Uiso 1 1 calc R . .
C91 C 0.4785(6) 0.487(2) 0.8208(14) 0.172(8) Uiso 1 1 d . . .
H91A H 0.4573 0.4642 0.8228 0.207 Uiso 1 1 calc R . .
C81 C 0.7544(6) 0.458(4) -0.041(3) 0.204(19) Uiso 0.50 1 d PD . .
C80 C 0.7529(19) 0.519(6) 0.024(3) 0.28(3) Uiso 0.50 1 d PD . .
C79 C 0.8324(9) 0.307(3) 0.4529(18) 0.130(11) Uiso 0.50 1 d PD . .
N6 N 0.8493(8) 0.289(3) 0.5328(18) 0.182(14) Uiso 0.50 1 d PD . .
C78 C 0.8147(9) 0.297(3) 0.545(2) 0.148(13) Uiso 0.50 1 d PD . .
O7 O 0.8423(13) 0.281(4) 0.395(2) 0.30(2) Uiso 0.50 1 d PD . .
O13 O 0.6303(7) 0.978(2) 0.2240(15) 0.153(9) Uiso 0.50 1 d P . .
O102 O 0.6438(15) 0.212(3) 0.274(3) 0.28(3) Uiso 0.50 1 d PD . .
C85 C 0.6380(13) 0.894(5) 0.207(3) 0.207(19) Uiso 0.50 1 d PD . .
O101 O 1.0000 0.850(4) 0.0000 0.326(17) Uiso 1 2 d S . .
O103 O 0.5627(10) 0.269(4) 0.014(2) 0.238(17) Uiso 0.50 1 d P . .
O10 O 0.7465(11) 0.402(4) -0.094(3) 0.27(2) Uiso 0.50 1 d PD . .
C82 C 0.6505(16) 0.796(5) 0.233(3) 0.22(2) Uiso 0.50 1 d PD . .
O19 O 0.6453(11) 0.433(3) 0.250(3) 0.28(2) Uiso 0.50 1 d PD . .
C83 C 0.6206(13) 0.411(3) 0.199(3) 0.26(3) Uiso 0.50 1 d PD . .
C84 C 0.5950(10) 0.339(3) 0.154(2) 0.160(15) Uiso 0.50 1 d PD . .
Cl2 Cl 0.68186(19) 0.7908(5) 0.8322(8) 0.208(7) Uani 1 1 d D . .
O15 O 0.6574(5) 0.8418(19) 0.8458(14) 0.208(12) Uiso 1 1 d D . .
O16 O 0.6705(10) 0.765(3) 0.7574(12) 0.26(5) Uiso 1 1 d D . .
O17 O 0.6897(8) 0.7021(18) 0.865(2) 0.25(2) Uiso 1 1 d D . .
O18 O 0.7073(5) 0.8531(19) 0.8348(13) 0.202(11) Uiso 1 1 d D . .
O24 O 0.8838(5) 0.5634(17) 0.0769(12) 0.125(7) Uiso 0.50 1 d PD . .
O23 O 0.8711(13) 0.433(3) 0.000(2) 0.19(2) Uiso 0.50 1 d PD . .
O22 O 0.9231(10) 0.471(11) 0.050(8) 0.17(6) Uiso 0.50 1 d PD . .
O21 O 0.893(5) 0.577(6) -0.030(4) 0.27(8) Uiso 0.50 1 d PD . .
Cl3 Cl 0.8927(11) 0.513(4) 0.025(3) 0.27(3) Uiso 0.50 1 d PD . .
C77 C 0.8839(9) 0.307(3) 0.588(2) 0.192(18) Uiso 1 1 d 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
_geom_angle_publ_flag
N4 Cd1 N1 89.6(5) . . ?
N4 Cd1 N2 178.7(5) . 1_554 ?
N1 Cd1 N2 89.4(4) . 1_554 ?
N4 Cd1 N3 90.9(4) . 1_554 ?
N1 Cd1 N3 176.0(5) . 1_554 ?
N2 Cd1 N3 90.0(4) 1_554 1_554 ?
N4 Cd1 O5 89.7(4) . . ?
N1 Cd1 O5 91.5(5) . . ?
N2 Cd1 O5 91.2(4) 1_554 . ?
N3 Cd1 O5 92.4(4) 1_554 . ?
N4 Cd1 O6 89.3(4) . . ?
N1 Cd1 O6 88.4(5) . . ?
N2 Cd1 O6 89.8(4) 1_554 . ?
N3 Cd1 O6 87.7(4) 1_554 . ?
O5 Cd1 O6 179.0(4) . . ?
C18 O1 C13 116.2(11) . . ?
C23 O2 C21 117.8(16) . . ?
C51 O3 C56 117.2(13) . . ?
C69 O4 C59 115.6(13) . . ?
C1 N1 C5 117.3(15) . . ?
C1 N1 Cd1 120.8(11) . . ?
C5 N1 Cd1 121.9(11) . . ?
C34 N2 C38 116.4(11) . . ?
C34 N2 Cd1 120.9(9) . 1_556 ?
C38 N2 Cd1 122.7(9) . 1_556 ?
C43 N3 C39 117.0(12) . . ?
C43 N3 Cd1 116.3(9) . 1_556 ?
C39 N3 Cd1 126.7(9) . 1_556 ?
C76 N4 C72 114.3(14) . . ?
C76 N4 Cd1 122.8(11) . . ?
C72 N4 Cd1 122.4(11) . . ?
N1 C1 C2 123.6(16) . . ?
C3 C2 C1 120.6(15) . . ?
C2 C3 C4 114.6(15) . . ?
C2 C3 C6 122.1(16) . . ?
C4 C3 C6 123.2(16) . . ?
C5 C4 C3 123.7(19) . . ?
C4 C5 N1 120.0(19) . . ?
C7 C6 C3 127.5(16) . . ?
C6 C7 C8 125.7(17) . . ?
C9 C8 C17 118.4(14) . . ?
C9 C8 C7 117.8(16) . . ?
C17 C8 C7 123.4(16) . . ?
C8 C9 C10 122.7(16) . . ?
C9 C10 C11 122.2(15) . . ?
C9 C10 C15 118.6(16) . . ?
C11 C10 C15 119.1(14) . . ?
C12 C11 C10 120.6(16) . . ?
C11 C12 C13 118.6(15) . . ?
C14 C13 C12 125.1(13) . . ?
C14 C13 O1 111.9(14) . . ?
C12 C13 O1 123.0(15) . . ?
C13 C14 C15 117.7(14) . . ?
C13 C14 C22 123.8(12) . . ?
C15 C14 C22 118.5(15) . . ?
C16 C15 C14 125.1(16) . . ?
C16 C15 C10 115.9(15) . . ?
C14 C15 C10 118.4(15) . . ?
C17 C16 C15 124.4(15) . . ?
C16 C17 C8 119.7(15) . . ?
O1 C18 C19 107.0(15) . . ?
O2 C21 C20 106(3) . . ?
C23 C22 C31 119.7(14) . . ?
C23 C22 C14 118.5(13) . . ?
C31 C22 C14 121.8(12) . . ?
C22 C23 O2 118.0(15) . . ?
C22 C23 C24 120.7(15) . . ?
O2 C23 C24 121.2(15) . . ?
C25 C24 C23 119.7(17) . . ?
C24 C25 C26 122.7(18) . . ?
C31 C26 C27 120.1(13) . . ?
C31 C26 C25 117.7(14) . . ?
C27 C26 C25 121.8(16) . . ?
C28 C27 C26 122.3(14) . . ?
C27 C28 C32 121.7(15) . . ?
C27 C28 C29 117.1(13) . . ?
C32 C28 C29 121.1(15) . . ?
C30 C29 C28 121.3(13) . . ?
C29 C30 C31 118.8(14) . . ?
C26 C31 C22 119.2(13) . . ?
C26 C31 C30 120.3(12) . . ?
C22 C31 C30 120.5(14) . . ?
C33 C32 C28 129.4(15) . . ?
C32 C33 C36 124.7(14) . . ?
N2 C34 C35 123.6(13) . . ?
C36 C35 C34 121.8(13) . . ?
C35 C36 C37 114.9(11) . . ?
C35 C36 C33 126.0(14) . . ?
C37 C36 C33 119.1(13) . . ?
C38 C37 C36 121.8(12) . . ?
N2 C38 C37 121.4(12) . . ?
N3 C39 C40 128.8(13) . . ?
C39 C40 C41 114.9(14) . . ?
C42 C41 C44 118.4(17) . . ?
C42 C41 C40 116.3(12) . . ?
C44 C41 C40 125.3(16) . . ?
C43 C42 C41 120.7(14) . . ?
N3 C43 C42 122.2(14) . . ?
C45 C44 C41 132(3) . . ?
C44 C45 C46 130(3) . . ?
C47 C46 C55 120.1(16) . . ?
C47 C46 C45 120.0(19) . . ?
C55 C46 C45 120(2) . . ?
C48 C47 C46 121(2) . . ?
C47 C48 C49 122(2) . . ?
C47 C48 C53 121(2) . . ?
C49 C48 C53 117.5(16) . . ?
C50 C49 C48 125.5(18) . . ?
C49 C50 C51 115.4(17) . . ?
O3 C51 C52 117.4(12) . . ?
O3 C51 C50 119.9(15) . . ?
C52 C51 C50 122.7(15) . . ?
C51 C52 C53 122.5(13) . . ?
C51 C52 C60 119.1(12) . . ?
C53 C52 C60 118.5(12) . . ?
C54 C53 C52 124.3(13) . . ?
C54 C53 C48 119.1(14) . . ?
C52 C53 C48 116.5(16) . . ?
C53 C54 C55 119.7(16) . . ?
C54 C55 C46 118.9(18) . . ?
C57 C56 O3 112.9(18) . . ?
C58 C59 O4 114(2) . . ?
C69 C60 C61 121.0(12) . . ?
C69 C60 C52 119.1(11) . . ?
C61 C60 C52 119.7(11) . . ?
C62 C61 C60 124.2(12) . . ?
C62 C61 C66 117.9(13) . . ?
C60 C61 C66 117.9(14) . . ?
C63 C62 C61 121.6(15) . . ?
C62 C63 C64 118.5(16) . . ?
C65 C64 C63 118.6(14) . . ?
C65 C64 C70 114(2) . . ?
C63 C64 C70 127(2) . . ?
C64 C65 C66 123.2(19) . . ?
C65 C66 C67 122.6(17) . . ?
C65 C66 C61 120.0(19) . . ?
C67 C66 C61 117.3(14) . . ?
C68 C67 C66 124.2(16) . . ?
C67 C68 C69 119.3(17) . . ?
O4 C69 C60 117.8(13) . . ?
O4 C69 C68 122.0(16) . . ?
C60 C69 C68 119.8(15) . . ?
C71 C70 C64 117(3) . . ?
C70 C71 C74 105(3) . . ?
N4 C72 C73 117(2) . . ?
C74 C73 C72 129(2) . . ?
C75 C74 C73 109.1(19) . . ?
C75 C74 C71 144(2) . . ?
C73 C74 C71 106(2) . . ?
C74 C75 C76 126(2) . . ?
N4 C76 C75 124.2(17) . . ?
O9 Cl1 O9 112.9(18) . 2_656 ?
O9 Cl1 O8 103.6(10) . 2_656 ?
O9 Cl1 O8 113.5(10) 2_656 2_656 ?
O9 Cl1 O8 113.5(10) . . ?
O9 Cl1 O8 103.6(10) 2_656 . ?
O8 Cl1 O8 110.1(13) 2_656 . ?
C91 N5 C89 119(2) . . ?
C91 N5 C90 126(2) . . ?
C89 N5 C90 114(2) . . ?
N5 C91 O12 126(3) . . ?
O10 C81 C80 161(5) . . ?
O7 C79 N6 130(4) . . ?
C78 N6 C79 86(3) . . ?
C78 N6 C77 129(3) . . ?
C79 N6 C77 139(3) . . ?
O13 C85 C82 144(6) . . ?
O19 C83 C84 154(3) . . ?
O15 Cl2 O17 117.4(16) . . ?
O15 Cl2 O18 110.8(13) . . ?
O17 Cl2 O18 114.3(15) . . ?
O15 Cl2 O16 104.2(15) . . ?
O17 Cl2 O16 104.9(15) . . ?
O18 Cl2 O16 103.6(16) . . ?
O24 Cl3 O21 110.5(19) . . ?
O24 Cl3 O22 110.4(19) . . ?
O21 Cl3 O22 109.4(19) . . ?
O24 Cl3 O23 110.2(18) . . ?
O21 Cl3 O23 108.4(18) . . ?
O22 Cl3 O23 107.9(18) . . ?
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
Cd1 N4 2.312(11) . ?
Cd1 N1 2.327(12) . ?
Cd1 N2 2.331(11) 1_554 ?
Cd1 N3 2.336(11) 1_554 ?
Cd1 O5 2.367(12) . ?
Cd1 O6 2.406(12) . ?
O1 C18 1.427(17) . ?
O1 C13 1.434(16) . ?
O2 C23 1.367(18) . ?
O2 C21 1.41(3) . ?
O3 C51 1.354(16) . ?
O3 C56 1.41(2) . ?
O4 C69 1.322(17) . ?
O4 C59 1.51(2) . ?
N1 C1 1.279(18) . ?
N1 C5 1.41(3) . ?
N2 C34 1.342(17) . ?
N2 C38 1.358(15) . ?
N2 Cd1 2.331(11) 1_556 ?
N3 C43 1.316(15) . ?
N3 C39 1.334(17) . ?
N3 Cd1 2.336(11) 1_556 ?
N4 C76 1.280(19) . ?
N4 C72 1.322(18) . ?
C1 C2 1.39(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.39(2) . ?
C3 C6 1.45(2) . ?
C4 C5 1.32(3) . ?
C6 C7 1.29(2) . ?
C7 C8 1.46(2) . ?
C8 C9 1.37(2) . ?
C8 C17 1.42(2) . ?
C9 C10 1.41(2) . ?
C10 C11 1.43(2) . ?
C10 C15 1.46(2) . ?
C11 C12 1.349(19) . ?
C12 C13 1.39(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.411(19) . ?
C14 C22 1.520(19) . ?
C15 C16 1.400(19) . ?
C16 C17 1.354(18) . ?
C18 C19 1.44(2) . ?
C20 C21 1.449(19) . ?
C22 C23 1.347(19) . ?
C22 C31 1.420(17) . ?
C23 C24 1.43(2) . ?
C24 C25 1.27(2) . ?
C25 C26 1.44(2) . ?
C26 C31 1.378(19) . ?
C26 C27 1.410(19) . ?
C27 C28 1.37(2) . ?
C28 C32 1.455(18) . ?
C28 C29 1.46(2) . ?
C29 C30 1.385(19) . ?
C30 C31 1.43(2) . ?
C32 C33 1.318(19) . ?
C33 C36 1.439(17) . ?
C34 C35 1.377(18) . ?
C35 C36 1.363(18) . ?
C36 C37 1.401(19) . ?
C37 C38 1.392(16) . ?
C39 C40 1.368(18) . ?
C40 C41 1.46(2) . ?
C41 C42 1.43(2) . ?
C41 C44 1.46(3) . ?
C42 C43 1.401(18) . ?
C44 C45 1.15(2) . ?
C45 C46 1.55(2) . ?
C46 C47 1.33(3) . ?
C46 C55 1.46(3) . ?
C47 C48 1.33(2) . ?
C48 C49 1.42(3) . ?
C48 C53 1.45(2) . ?
C49 C50 1.37(3) . ?
C50 C51 1.41(2) . ?
C51 C52 1.365(18) . ?
C52 C53 1.420(19) . ?
C52 C60 1.519(17) . ?
C53 C54 1.36(2) . ?
C54 C55 1.38(2) . ?
C56 C57 1.388(17) . ?
C58 C59 1.42(3) . ?
C60 C69 1.360(18) . ?
C60 C61 1.437(17) . ?
C61 C62 1.379(19) . ?
C61 C66 1.432(18) . ?
C62 C63 1.361(19) . ?
C63 C64 1.47(3) . ?
C64 C65 1.32(3) . ?
C64 C70 1.61(3) . ?
C65 C66 1.35(2) . ?
C66 C67 1.40(2) . ?
C67 C68 1.32(2) . ?
C68 C69 1.43(2) . ?
C70 C71 1.214(17) . ?
C71 C74 1.61(3) . ?
C72 C73 1.43(2) . ?
C73 C74 1.30(3) . ?
C74 C75 1.24(3) . ?
C75 C76 1.40(2) . ?
Cl1 O9 1.41(2) . ?
Cl1 O9 1.41(2) 2_656 ?
Cl1 O8 1.429(17) 2_656 ?
Cl1 O8 1.429(17) . ?
N5 C91 1.24(3) . ?
N5 C89 1.38(3) . ?
N5 C90 1.46(3) . ?
O12 C91 1.28(3) . ?
C81 O10 1.23(2) . ?
C81 C80 1.49(2) . ?
C79 O7 1.33(2) . ?
C79 N6 1.547(19) . ?
N6 C78 1.54(2) . ?
N6 C77 1.585(19) . ?
O13 C85 1.21(6) . ?
C85 C82 1.41(2) . ?
O19 C83 1.27(2) . ?
C83 C84 1.51(2) . ?
Cl2 O15 1.305(15) . ?
Cl2 O17 1.309(16) . ?
Cl2 O18 1.331(15) . ?
Cl2 O16 1.443(17) . ?
O24 Cl3 1.331(18) . ?
O23 Cl3 1.376(18) . ?
O22 Cl3 1.351(19) . ?
O21 Cl3 1.347(18) . ?
