#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:26:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178950 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117937.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_4117937
loop_
_publ_author_name
'Chengfeng Zhu'
'Guozan Yuan'
'Xu Chen'
'Zhiwei Yang'
'Yong Cui'
_publ_contact_author             'Yong Cui'
_publ_contact_author_email       yongcui@sjtu.edu.cn
_publ_contact_author_fax         +86-21-54741297
_publ_contact_author_phone       +86-21-54747687
_publ_section_title
;
 Chiral Nanoporous Metal-Metallosalen Frameworks for Hydrolytic Kinetic
 Resolution of Epoxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8058
_journal_page_last               8061
_journal_paper_doi               10.1021/ja302340b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C140 H176 Cd4 Co4 N12 O36'
_chemical_formula_weight         3288.25
_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                 102.623(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2697(9)
_cell_length_b                   40.363(3)
_cell_length_c                   30.931(2)
_cell_measurement_reflns_used    15110
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2.19
_cell_volume                     17385(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27739
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    7.301
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Block
_exptl_crystal_F_000             6752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08?
_refine_diff_density_max         1.970
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.308(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         15110
_refine_ls_number_restraints     819
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1426P)²+1208.3879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3254
_refine_ls_wR_factor_ref         0.3375
_reflns_number_gt                12870
_reflns_number_total             15110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302340b_si_002_2.cif
_cod_data_source_block           '[Cd4(CoL)4(DMF)4(OAc)4]_2'
_cod_original_cell_volume        17384(2)
_cod_database_code               4117937
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
Co1 Co -0.39944(15) 0.60493(5) 0.27734(6) 0.0501(6) Uani 1 1 d .
Co2 Co -0.17144(13) 0.35353(4) 0.22755(5) 0.0378(5) Uani 1 1 d .
Co3 Co -0.39776(10) 0.69814(4) -0.22249(5) 0.0303(5) Uani 1 1 d .
Co4 Co -0.66976(10) 0.44819(5) -0.27076(6) 0.0387(5) Uani 1 1 d .
Cd1 Cd -0.5000 0.54700(2) 0.0000 0.0246(2) Uani 1 2 d SU
Cd2 Cd -0.24711(3) 0.525493(16) 0.006588(16) 0.01496(14) Uani 1 1 d .
Cd3 Cd -0.5000 0.45968(3) 0.0000 0.0687(4) Uani 1 2 d S
Cd4 Cd 0.0000 0.33960(3) 0.5000 0.0792(5) Uani 1 2 d S
Cd5 Cd 0.24810(8) 0.27534(2) 0.50239(3) 0.0580(3) Uani 1 1 d .
Cd6 Cd 0.0000 0.25270(2) 0.5000 0.0288(3) Uani 1 2 d SU
N1 N -0.5014(5) 0.6207(2) 0.2961(2) 0.0437(15) Uani 1 1 d DU
N2 N -0.4857(4) 0.5882(2) 0.2302(2) 0.0388(15) Uani 1 1 d DU
N3 N -0.2923(4) 0.36517(18) 0.2028(2) 0.0187(13) Uani 1 1 d DU
N4 N -0.2284(5) 0.3401(2) 0.2722(2) 0.0260(14) Uani 1 1 d U
N5 N -0.4935(6) 0.7115(2) -0.2728(3) 0.0320(14) Uani 1 1 d U
N6 N -0.5065(4) 0.68452(16) -0.1984(2) 0.0451(15) Uani 1 1 d DU
N7 N -0.7212(5) 0.4672(3) -0.2269(2) 0.0623(16) Uani 1 1 d DU
N8 N -0.7941(6) 0.4290(3) -0.2962(2) 0.0747(16) Uani 1 1 d DU
O1 O -0.2825(4) 0.72272(16) 0.48023(19) 0.0269(9) Uani 1 1 d DU
O2 O -0.4400(4) 0.71915(18) 0.4566(2) 0.0352(13) Uani 1 1 d DU
O3 O -0.3063(5) 0.61872(19) 0.3277(2) 0.049(2) Uani 1 1 d D
O4 O -0.2939(4) 0.59286(17) 0.25296(18) 0.0332(13) Uani 1 1 d DU
O5 O -0.3589(4) 0.54382(18) 0.0525(2) 0.0305(13) Uani 1 1 d U
O6 O -0.2038(4) 0.5433(2) 0.0735(2) 0.051(2) Uani 1 1 d D
O7 O -0.3492(6) 0.4705(3) 0.0436(3) 0.0677(15) Uani 1 1 d U
O8 O -0.1856(6) 0.4750(2) 0.0354(3) 0.0510(14) Uani 1 1 d U
O9 O -0.1196(4) 0.36715(16) 0.18207(18) 0.0246(17) Uani 1 1 d .
O10 O -0.0419(5) 0.34092(19) 0.25894(17) 0.050(3) Uani 1 1 d D
O11 O 0.1873(6) 0.2865(2) 0.4392(2) 0.050(3) Uani 1 1 d .
O12 O 0.0426(7) 0.2959(3) 0.4571(3) 0.0686(15) Uani 1 1 d U
O13 O -0.1980(5) 0.7569(2) -0.4222(3) 0.0443(14) Uani 1 1 d U
O14 O -0.3534(6) 0.7603(3) -0.4439(3) 0.0826(16) Uani 1 1 d DU
O15 O -0.3001(6) 0.7099(2) -0.2467(2) 0.054 Uani 1 1 d D
O16 O -0.3142(4) 0.68516(17) -0.1730(2) 0.0289(13) Uani 1 1 d U
O17 O -0.4441(5) 0.5807(2) -0.0443(4) 0.081(3) Uani 1 1 d D
O18 O -0.2778(5) 0.5791(2) -0.0211(3) 0.0575(15) Uani 1 1 d DU
O19 O -0.4578(4) 0.50275(18) -0.04066(18) 0.0303(13) Uani 1 1 d DU
O20 O -0.3228(4) 0.5063(2) -0.0616(3) 0.0521(14) Uani 1 1 d DU
O21 O -0.5521(5) 0.45789(17) -0.24399(16) 0.0341(13) Uani 1 1 d DU
O22 O -0.6157(7) 0.4344(3) -0.3212(3) 0.067 Uani 1 1 d .
O23 O -0.7166(4) 0.33090(19) -0.4713(2) 0.0434(14) Uani 1 1 d DU
O24 O -0.8634(5) 0.3393(3) -0.4615(4) 0.0848(16) Uani 1 1 d DU
O25 O -0.5475(4) 0.4187(2) 0.0428(3) 0.0679(15) Uani 1 1 d DU
O26 O -0.1070(4) 0.53095(19) -0.01642(17) 0.0450(14) Uani 1 1 d DU
C1 C -0.3584(4) 0.71137(17) 0.4545(2) 0.0220(14) Uani 1 1 d DU
C2 C -0.3468(3) 0.68073(11) 0.42568(14) 0.0452(16) Uani 1 1 d GDU
C3 C -0.2566(3) 0.66789(15) 0.42542(19) 0.032(3) Uani 1 1 d G
H3A H -0.2032 0.6751 0.4462 0.039 Uiso 1 1 calc R
C4 C -0.2462(5) 0.64427(18) 0.3941(2) 0.0552(16) Uani 1 1 d GDU
C5 C -0.3260(6) 0.63351(17) 0.3630(2) 0.072(5) Uani 1 1 d GD
C6 C -0.4163(5) 0.64635(17) 0.36328(19) 0.0220(14) Uani 1 1 d GU
C7 C -0.4267(3) 0.66996(14) 0.39461(17) 0.0565(16) Uani 1 1 d GU
H7A H -0.4871 0.6786 0.3948 0.068 Uiso 1 1 calc R
C9 C -0.1581(13) 0.58746(15) 0.4018(6) 0.101 Uani 1 1 d D
H9A H -0.1907 0.5809 0.4244 0.152 Uiso 1 1 calc R
H9B H -0.0950 0.5778 0.4077 0.152 Uiso 1 1 calc R
H9C H -0.1937 0.5799 0.3735 0.152 Uiso 1 1 calc R
C8 C -0.1497(5) 0.62572(14) 0.4012(2) 0.066 Uani 1 1 d D
C10 C -0.1016(6) 0.6342(4) 0.3624(3) 0.079(5) Uani 1 1 d D
H10A H -0.0960 0.6578 0.3601 0.119 Uiso 1 1 calc R
H10B H -0.1400 0.6257 0.3352 0.119 Uiso 1 1 calc R
H10C H -0.0388 0.6244 0.3676 0.119 Uiso 1 1 calc R
C11 C -0.0739(8) 0.6355(4) 0.4430(3) 0.064 Uani 1 1 d D
H11A H -0.0679 0.6592 0.4445 0.097 Uiso 1 1 calc R
H11B H -0.0131 0.6258 0.4417 0.097 Uiso 1 1 calc R
H11C H -0.0937 0.6275 0.4689 0.097 Uiso 1 1 calc R
C12 C -0.4935(7) 0.6368(2) 0.3304(3) 0.040(3) Uani 1 1 d D
H12A H -0.5521 0.6441 0.3353 0.048 Uiso 1 1 calc R
C13 C -0.5926(4) 0.6123(3) 0.2674(3) 0.0411(15) Uani 1 1 d DU
H13A H -0.5956 0.6292 0.2444 0.049 Uiso 1 1 calc R
C14 C -0.6863(5) 0.6192(3) 0.2811(3) 0.0507(16) Uani 1 1 d DU
H14A H -0.6883 0.6421 0.2903 0.061 Uiso 1 1 calc R
H14B H -0.6919 0.6051 0.3058 0.061 Uiso 1 1 calc R
C15 C -0.7718(8) 0.6121(2) 0.2403(3) 0.109 Uani 1 1 d D
H15A H -0.8323 0.6124 0.2498 0.131 Uiso 1 1 calc R
H15B H -0.7740 0.6291 0.2180 0.131 Uiso 1 1 calc R
C16 C -0.7568(5) 0.5788(2) 0.2214(3) 0.0554(16) Uani 1 1 d DU
H16A H -0.8139 0.5727 0.1995 0.066 Uiso 1 1 calc R
H16B H -0.7475 0.5624 0.2449 0.066 Uiso 1 1 calc R
C17 C -0.6697(5) 0.5784(3) 0.1997(3) 0.0224(14) Uani 1 1 d DU
H17A H -0.6716 0.5969 0.1794 0.027 Uiso 1 1 calc R
H17B H -0.6660 0.5578 0.1840 0.027 Uiso 1 1 calc R
C18 C -0.5834(5) 0.5819(3) 0.2412(3) 0.0431(16) Uani 1 1 d DU
H18A H -0.5801 0.5623 0.2600 0.052 Uiso 1 1 calc R
C19 C -0.4729(7) 0.5765(3) 0.1927(2) 0.037(3) Uani 1 1 d D
H19A H -0.5260 0.5693 0.1717 0.044 Uiso 1 1 calc R
C20 C -0.3783(3) 0.57445(12) 0.18249(13) 0.0372(13) Uani 1 1 d G
C21 C -0.2939(3) 0.58132(18) 0.21324(14) 0.0372(13) Uani 1 1 d GD
C22 C -0.2058(3) 0.5778(2) 0.20155(19) 0.0372(13) Uani 1 1 d GD
C23 C -0.2020(3) 0.5674(2) 0.1591(2) 0.0372(13) Uani 1 1 d G
H23A H -0.1430 0.5650 0.1513 0.045 Uiso 1 1 calc R
C24 C -0.2865(4) 0.5605(2) 0.12837(18) 0.0372(13) Uani 1 1 d G
C25 C -0.3746(3) 0.56405(19) 0.14005(14) 0.0372(13) Uani 1 1 d G
H25A H -0.4311 0.5595 0.1195 0.045 Uiso 1 1 calc R
C26 C -0.1108(4) 0.58437(16) 0.23604(19) 0.0342(15) Uani 1 1 d DU
C27 C -0.1052(9) 0.5654(3) 0.2798(3) 0.0498(16) Uani 1 1 d DU
H27A H -0.0449 0.5700 0.2997 0.075 Uiso 1 1 calc R
H27B H -0.1103 0.5420 0.2738 0.075 Uiso 1 1 calc R
H27C H -0.1568 0.5723 0.2931 0.075 Uiso 1 1 calc R
C28 C -0.0249(5) 0.5761(3) 0.2152(3) 0.0396(15) Uani 1 1 d DU
H28A H 0.0338 0.5791 0.2369 0.059 Uiso 1 1 calc R
H28B H -0.0254 0.5905 0.1905 0.059 Uiso 1 1 calc R
H28C H -0.0296 0.5535 0.2053 0.059 Uiso 1 1 calc R
C29 C -0.0979(8) 0.62118(19) 0.2499(4) 0.0456(16) Uani 1 1 d DU
H29A H -0.0394 0.6238 0.2719 0.068 Uiso 1 1 calc R
H29B H -0.1512 0.6282 0.2620 0.068 Uiso 1 1 calc R
H29C H -0.0951 0.6345 0.2245 0.068 Uiso 1 1 calc R
C30 C -0.2813(5) 0.5506(3) 0.0830(4) 0.054 Uani 1 1 d D
C31 C -0.2653(12) 0.4574(3) 0.0459(4) 0.088 Uani 1 1 d D
C32 C -0.2260(4) 0.43121(13) 0.08241(17) 0.0442(16) Uani 1 1 d GDU
C33 C -0.2836(4) 0.41974(17) 0.1101(2) 0.065(4) Uani 1 1 d G
H33A H -0.3460 0.4276 0.1069 0.078 Uiso 1 1 calc R
C34 C -0.2479(6) 0.3965(2) 0.1427(2) 0.0528(16) Uani 1 1 d GU
C35 C -0.1546(7) 0.3847(2) 0.1476(3) 0.058(2) Uani 1 1 d G
C36 C -0.0971(5) 0.3962(2) 0.1199(3) 0.058(2) Uani 1 1 d GD
C37 C -0.1328(4) 0.41943(17) 0.0873(2) 0.058(2) Uani 1 1 d G
H37A H -0.0942 0.4271 0.0687 0.070 Uiso 1 1 calc R
C38 C -0.0073(4) 0.37674(15) 0.1149(2) 0.035(3) Uani 1 1 d D
C39 C 0.0668(7) 0.3890(3) 0.1558(3) 0.0438(16) Uani 1 1 d DU
H39A H 0.0454 0.3834 0.1822 0.066 Uiso 1 1 calc R
H39B H 0.0735 0.4126 0.1541 0.066 Uiso 1 1 calc R
H39C H 0.1277 0.3787 0.1565 0.066 Uiso 1 1 calc R
C40 C -0.0208(11) 0.3389(2) 0.1109(5) 0.0728(17) Uani 1 1 d DU
H40A H -0.0480 0.3310 0.1348 0.109 Uiso 1 1 calc R
H40B H 0.0404 0.3285 0.1124 0.109 Uiso 1 1 calc R
H40C H -0.0630 0.3337 0.0831 0.109 Uiso 1 1 calc R
C41 C 0.0362(6) 0.3869(3) 0.0761(2) 0.0366(15) Uani 1 1 d DU
H41A H 0.0494 0.4102 0.0777 0.055 Uiso 1 1 calc R
H41B H -0.0082 0.3819 0.0488 0.055 Uiso 1 1 calc R
H41C H 0.0949 0.3749 0.0774 0.055 Uiso 1 1 calc R
C42 C -0.3127(6) 0.3862(3) 0.1674(3) 0.026(3) Uani 1 1 d .
H42A H -0.3752 0.3941 0.1591 0.031 Uiso 1 1 calc R
C43 C -0.3702(6) 0.3512(3) 0.2223(3) 0.0565(16) Uani 1 1 d DU
H43A H -0.3753 0.3283 0.2119 0.068 Uiso 1 1 calc R
C44 C -0.4627(5) 0.3620(2) 0.2126(3) 0.0272(15) Uani 1 1 d DU
H44A H -0.4880 0.3597 0.1810 0.033 Uiso 1 1 calc R
H44B H -0.4636 0.3854 0.2199 0.033 Uiso 1 1 calc R
C45 C -0.5290(5) 0.3434(2) 0.2372(2) 0.0330(15) Uani 1 1 d DU
H45A H -0.5327 0.3202 0.2287 0.040 Uiso 1 1 calc R
H45B H -0.5932 0.3527 0.2294 0.040 Uiso 1 1 calc R
C46 C -0.4894(5) 0.3464(4) 0.2875(3) 0.0644(16) Uani 1 1 d DU
H46A H -0.4931 0.3692 0.2971 0.077 Uiso 1 1 calc R
H46B H -0.5253 0.3324 0.3036 0.077 Uiso 1 1 calc R
C47 C -0.3853(5) 0.3351(3) 0.2950(4) 0.0488(16) Uani 1 1 d DU
H47A H -0.3555 0.3391 0.3259 0.059 Uiso 1 1 calc R
H47B H -0.3855 0.3113 0.2905 0.059 Uiso 1 1 calc R
C48 C -0.3316(9) 0.3478(4) 0.2717(4) 0.061 Uani 1 1 d .
H48A H -0.3279 0.3710 0.2815 0.073 Uiso 1 1 calc R
C49 C -0.1746(8) 0.3268(3) 0.3127(4) 0.047(4) Uani 1 1 d .
H49A H -0.2102 0.3196 0.3327 0.057 Uiso 1 1 calc R
C50 C -0.0761(3) 0.32328(12) 0.32601(12) 0.0405(9) Uani 1 1 d GU
C51 C -0.0135(3) 0.32897(16) 0.29814(13) 0.0405(9) Uani 1 1 d GDU
C52 C 0.0845(3) 0.3240(2) 0.31348(18) 0.0405(9) Uani 1 1 d GDU
C53 C 0.1199(3) 0.3133(2) 0.3567(2) 0.047(4) Uani 1 1 d G
H53A H 0.1855 0.3100 0.3670 0.056 Uiso 1 1 calc R
C54 C 0.0573(4) 0.3076(2) 0.38457(16) 0.035(3) Uani 1 1 d G
C55 C -0.0408(3) 0.31261(17) 0.36923(13) 0.0149(14) Uani 1 1 d GU
H55A H -0.0827 0.3088 0.3879 0.018 Uiso 1 1 calc R
C56 C 0.1533(4) 0.32824(16) 0.2811(2) 0.0388(10) Uani 1 1 d DU
C57 C 0.1613(11) 0.3639(2) 0.2647(5) 0.079 Uani 1 1 d D
H57A H 0.2060 0.3645 0.2456 0.119 Uiso 1 1 calc R
H57B H 0.1833 0.3782 0.2897 0.119 Uiso 1 1 calc R
H57C H 0.0994 0.3712 0.2487 0.119 Uiso 1 1 calc R
C58 C 0.1156(9) 0.3117(3) 0.2352(3) 0.0598(16) Uani 1 1 d DU
H58A H 0.1607 0.3154 0.2168 0.090 Uiso 1 1 calc R
H58B H 0.0548 0.3213 0.2214 0.090 Uiso 1 1 calc R
H58C H 0.1079 0.2884 0.2391 0.090 Uiso 1 1 calc R
C59 C 0.2517(7) 0.3120(4) 0.3007(6) 0.097 Uani 1 1 d D
H59A H 0.2941 0.3155 0.2809 0.145 Uiso 1 1 calc R
H59B H 0.2432 0.2887 0.3044 0.145 Uiso 1 1 calc R
H59C H 0.2790 0.3219 0.3289 0.145 Uiso 1 1 calc R
C60 C 0.0924(8) 0.2994(3) 0.4274(4) 0.046 Uani 1 1 d .
C61 C -0.2800(5) 0.7551(2) -0.41684(19) 0.0129(14) Uani 1 1 d DU
C62 C -0.2905(3) 0.74415(12) -0.37177(11) 0.0376(15) Uani 1 1 d GDU
C63 C -0.2053(3) 0.73879(17) -0.34082(14) 0.034(3) Uani 1 1 d G
H63A H -0.1467 0.7427 -0.3484 0.041 Uiso 1 1 calc R
C64 C -0.2078(4) 0.7276(2) -0.29859(14) 0.0397(15) Uani 1 1 d GDU
C65 C -0.2955(5) 0.7217(2) -0.28731(14) 0.0344(15) Uani 1 1 d GDU
C66 C -0.3806(4) 0.7271(2) -0.31826(17) 0.023(3) Uani 1 1 d G
C67 C -0.3782(3) 0.73831(17) -0.36049(15) 0.0515(16) Uani 1 1 d GU
H67A H -0.4351 0.7419 -0.3812 0.062 Uiso 1 1 calc R
C68 C -0.1121(4) 0.72483(16) -0.2650(2) 0.0448(16) Uani 1 1 d DU
C69 C -0.0229(6) 0.7378(3) -0.2802(4) 0.0578(16) Uani 1 1 d DU
H69A H -0.0206 0.7282 -0.3084 0.087 Uiso 1 1 calc R
H69B H 0.0340 0.7318 -0.2588 0.087 Uiso 1 1 calc R
H69C H -0.0265 0.7615 -0.2830 0.087 Uiso 1 1 calc R
C70 C -0.0979(10) 0.68697(19) -0.2580(5) 0.0613(16) Uani 1 1 d DU
H70A H -0.0999 0.6764 -0.2860 0.092 Uiso 1 1 calc R
H70B H -0.1482 0.6782 -0.2452 0.092 Uiso 1 1 calc R
H70C H -0.0369 0.6828 -0.2385 0.092 Uiso 1 1 calc R
C75 C -0.7643(5) 0.7062(3) -0.2914(2) 0.0493(16) Uani 1 1 d DU
H75A H -0.8149 0.7205 -0.3074 0.059 Uiso 1 1 calc R
H75B H -0.7731 0.6841 -0.3038 0.059 Uiso 1 1 calc R
C71 C -0.1060(11) 0.7421(3) -0.2193(3) 0.072(5) Uani 1 1 d D
H71A H -0.1598 0.7354 -0.2073 0.107 Uiso 1 1 calc R
H71B H -0.1071 0.7657 -0.2231 0.107 Uiso 1 1 calc R
H71C H -0.0475 0.7357 -0.1992 0.107 Uiso 1 1 calc R
C72 C -0.4726(8) 0.7230(3) -0.3089(4) 0.0457(16) Uani 1 1 d U
H72A H -0.5244 0.7292 -0.3313 0.055 Uiso 1 1 calc R
C73 C -0.5924(6) 0.7033(3) -0.26834(17) 0.0240(15) Uani 1 1 d DU
H73A H -0.6023 0.6804 -0.2788 0.029 Uiso 1 1 calc R
C74 C -0.6649(6) 0.7199(4) -0.2927(6) 0.0935(17) Uani 1 1 d DU
H74A H -0.6579 0.7199 -0.3232 0.112 Uiso 1 1 calc R
H74B H -0.6613 0.7427 -0.2827 0.112 Uiso 1 1 calc R
C76 C -0.7628(11) 0.7059(5) -0.2427(3) 0.0823(17) Uani 1 1 d DU
H76A H -0.8221 0.6959 -0.2387 0.099 Uiso 1 1 calc R
H76B H -0.7625 0.7287 -0.2327 0.099 Uiso 1 1 calc R
C77 C -0.6795(7) 0.6879(3) -0.2128(3) 0.0354(15) Uani 1 1 d U
H77A H -0.6828 0.6906 -0.1820 0.042 Uiso 1 1 calc R
H77B H -0.6824 0.6644 -0.2197 0.042 Uiso 1 1 calc R
C78 C -0.5941(5) 0.7015(3) -0.22007(19) 0.0658(16) Uani 1 1 d DU
H78A H -0.5899 0.7242 -0.2087 0.079 Uiso 1 1 calc R
C79 C -0.5048(6) 0.66543(19) -0.1673(2) 0.0402(15) Uani 1 1 d DU
H79A H -0.5629 0.6596 -0.1605 0.048 Uiso 1 1 calc R
C80 C -0.4125(3) 0.65065(11) -0.13918(14) 0.061(4) Uani 1 1 d GD
C81 C -0.3225(3) 0.66419(14) -0.13813(17) 0.0227(10) Uani 1 1 d GU
C82 C -0.2442(3) 0.65467(19) -0.1053(2) 0.0227(10) Uani 1 1 d GDU
C83 C -0.2559(4) 0.6316(2) -0.0735(2) 0.0494(16) Uani 1 1 d GU
H83A H -0.2035 0.6253 -0.0515 0.059 Uiso 1 1 calc R
C84 C -0.3459(5) 0.61809(19) -0.0746(2) 0.0496(16) Uani 1 1 d GDU
C85 C -0.4243(4) 0.62760(14) -0.10739(18) 0.0394(15) Uani 1 1 d GU
H85A H -0.4845 0.6185 -0.1081 0.047 Uiso 1 1 calc R
C86 C -0.1438(4) 0.67098(16) -0.10087(17) 0.0369(15) Uani 1 1 d DU
C87 C -0.1597(10) 0.7091(2) -0.0999(5) 0.0663(12) Uani 1 1 d DU
H87A H -0.0991 0.7203 -0.0966 0.099 Uiso 1 1 calc R
H87B H -0.1880 0.7147 -0.0753 0.099 Uiso 1 1 calc R
H87C H -0.2018 0.7160 -0.1270 0.099 Uiso 1 1 calc R
C88 C -0.0977(6) 0.6613(3) -0.1390(2) 0.0565(16) Uani 1 1 d DU
H88A H -0.0362 0.6719 -0.1353 0.085 Uiso 1 1 calc R
H88B H -0.1382 0.6682 -0.1665 0.085 Uiso 1 1 calc R
H88C H -0.0895 0.6377 -0.1392 0.085 Uiso 1 1 calc R
C89 C -0.0737(8) 0.6616(3) -0.0580(3) 0.0565(16) Uani 1 1 d DU
H89A H -0.0139 0.6729 -0.0565 0.085 Uiso 1 1 calc R
H89B H -0.0632 0.6381 -0.0574 0.085 Uiso 1 1 calc R
H89C H -0.1000 0.6679 -0.0332 0.085 Uiso 1 1 calc R
C91 C -0.4075(4) 0.5041(2) -0.06858(18) 0.0197(14) Uani 1 1 d DU
C90 C -0.3560(4) 0.59168(19) -0.0404(3) 0.0349(15) Uani 1 1 d DU
C92 C -0.4470(3) 0.49237(13) -0.11748(11) 0.0348(15) Uani 1 1 d GDU
C93 C -0.5451(3) 0.48734(18) -0.13256(14) 0.182(10) Uani 1 1 d G
H93A H -0.5868 0.4914 -0.1139 0.218 Uiso 1 1 calc R
C94 C -0.5808(4) 0.4762(2) -0.17553(16) 0.0271(15) Uani 1 1 d GDU
C95 C -0.5185(5) 0.4701(2) -0.20342(14) 0.0317(15) Uani 1 1 d GDU
C96 C -0.4204(4) 0.4751(2) -0.18834(14) 0.045(4) Uani 1 1 d GD
C97 C -0.3847(3) 0.48627(18) -0.14537(14) 0.0493(16) Uani 1 1 d GU
H97A H -0.3191 0.4896 -0.1353 0.059 Uiso 1 1 calc R
C99 C -0.2410(5) 0.4764(3) -0.1948(3) 0.0328(15) Uani 1 1 d DU
H99A H -0.1998 0.4702 -0.2142 0.049 Uiso 1 1 calc R
H99B H -0.2210 0.4652 -0.1670 0.049 Uiso 1 1 calc R
H99C H -0.2375 0.4999 -0.1900 0.049 Uiso 1 1 calc R
C98 C -0.3457(4) 0.46654(17) -0.2162(2) 0.071 Uani 1 1 d D
C100 C -0.3494(7) 0.42897(17) -0.2254(3) 0.0248(14) Uani 1 1 d DU
H10D H -0.4139 0.4227 -0.2393 0.037 Uiso 1 1 calc R
H10E H -0.3295 0.4172 -0.1980 0.037 Uiso 1 1 calc R
H10F H -0.3072 0.4237 -0.2447 0.037 Uiso 1 1 calc R
C101 C -0.3651(9) 0.4854(3) -0.2602(3) 0.053 Uani 1 1 d D
H10G H -0.4291 0.4808 -0.2764 0.079 Uiso 1 1 calc R
H10H H -0.3199 0.4785 -0.2773 0.079 Uiso 1 1 calc R
H10I H -0.3583 0.5088 -0.2545 0.079 Uiso 1 1 calc R
C102 C -0.6849(5) 0.4721(3) -0.1885(3) 0.044 Uani 1 1 d D
H10J H -0.7224 0.4732 -0.1675 0.053 Uiso 1 1 calc R
C104 C -0.8849(5) 0.4746(3) -0.2034(3) 0.0311(15) Uani 1 1 d DU
H10K H -0.8735 0.4589 -0.1792 0.037 Uiso 1 1 calc R
H10L H -0.8676 0.4967 -0.1918 0.037 Uiso 1 1 calc R
C106 C -1.0263(6) 0.4430(2) -0.2562(2) 0.0497(10) Uani 1 1 d DU
H10M H -1.0944 0.4458 -0.2686 0.060 Uiso 1 1 calc R
H10N H -1.0194 0.4242 -0.2361 0.060 Uiso 1 1 calc R
C107 C -0.9778(7) 0.4340(4) -0.2942(3) 0.0660(16) Uani 1 1 d DU
H10O H -0.9925 0.4500 -0.3181 0.079 Uiso 1 1 calc R
H10P H -0.9964 0.4120 -0.3058 0.079 Uiso 1 1 calc R
C109 C -0.8247(6) 0.4145(3) -0.3307(2) 0.0594(16) Uani 1 1 d DU
H10Q H -0.8902 0.4105 -0.3402 0.071 Uiso 1 1 calc R
C103 C -0.8270(5) 0.4649(4) -0.2399(4) 0.054(4) Uani 1 1 d D
H10R H -0.8429 0.4832 -0.2610 0.065 Uiso 1 1 calc R
C105 C -0.9905(6) 0.4735(2) -0.2295(4) 0.0791(17) Uani 1 1 d DU
H10S H -1.0310 0.4768 -0.2084 0.095 Uiso 1 1 calc R
H10U H -1.0007 0.4922 -0.2495 0.095 Uiso 1 1 calc R
C108 C -0.8615(6) 0.4353(3) -0.2684(3) 0.0443(16) Uani 1 1 d DU
H10T H -0.8532 0.4166 -0.2477 0.053 Uiso 1 1 calc R
C110 C -0.7534(3) 0.40237(11) -0.35903(12) 0.0240(14) Uani 1 1 d GDU
C111 C -0.6618(3) 0.41538(13) -0.35529(16) 0.0310(15) Uani 1 1 d GU
C112 C -0.6068(3) 0.40607(18) -0.3852(2) 0.0286(15) Uani 1 1 d GDU
C113 C -0.6434(5) 0.3837(2) -0.4189(2) 0.029(3) Uani 1 1 d G
H11D H -0.6065 0.3775 -0.4389 0.034 Uiso 1 1 calc R
C114 C -0.7350(5) 0.37073(17) -0.42264(18) 0.039(2) Uani 1 1 d G
C115 C -0.7900(3) 0.38004(13) -0.39271(15) 0.039(2) Uani 1 1 d G
H11E H -0.8513 0.3713 -0.3952 0.047 Uiso 1 1 calc R
C117 C -0.4355(8) 0.4165(4) -0.3476(3) 0.0717(17) Uani 1 1 d DU
H11F H -0.3739 0.4236 -0.3519 0.108 Uiso 1 1 calc R
H11G H -0.4336 0.3932 -0.3413 0.108 Uiso 1 1 calc R
H11H H -0.4509 0.4285 -0.3233 0.108 Uiso 1 1 calc R
C116 C -0.5124(5) 0.42343(18) -0.3899(2) 0.096 Uani 1 1 d D
C118 C -0.4837(8) 0.4185(4) -0.4348(3) 0.0594(16) Uani 1 1 d DU
H11I H -0.4240 0.4296 -0.4343 0.089 Uiso 1 1 calc R
H11J H -0.5327 0.4276 -0.4581 0.089 Uiso 1 1 calc R
H11K H -0.4767 0.3953 -0.4400 0.089 Uiso 1 1 calc R
C119 C -0.5187(9) 0.46136(19) -0.3854(4) 0.050 Uani 1 1 d D
H11L H -0.4586 0.4712 -0.3875 0.074 Uiso 1 1 calc R
H11M H -0.5325 0.4667 -0.3572 0.074 Uiso 1 1 calc R
H11N H -0.5689 0.4698 -0.4086 0.074 Uiso 1 1 calc R
C120 C -0.7735(5) 0.3425(3) -0.4512(3) 0.0609(16) Uani 1 1 d DU
N9 N -0.6883(4) 0.39165(17) 0.0503(2) 0.7242(18) Uani 1 1 d DU
C121 C -0.6265(4) 0.4058(2) 0.0251(2) 0.291 Uani 1 1 d D
H12B H -0.6452 0.4054 -0.0057 0.349 Uiso 1 1 calc R
C122 C -0.6894(9) 0.4051(3) 0.0922(2) 0.329 Uani 1 1 d D
H12C H -0.6513 0.4249 0.0967 0.494 Uiso 1 1 calc R
H12D H -0.6634 0.3893 0.1149 0.494 Uiso 1 1 calc R
H12E H -0.7543 0.4103 0.0937 0.494 Uiso 1 1 calc R
C123 C -0.7476(6) 0.36424(18) 0.0336(3) 0.155(8) Uani 1 1 d D
H12F H -0.7843 0.3578 0.0548 0.232 Uiso 1 1 calc R
H12G H -0.7082 0.3460 0.0284 0.232 Uiso 1 1 calc R
H12H H -0.7904 0.3704 0.0063 0.232 Uiso 1 1 calc R
N10 N -0.0498(4) 0.50686(17) -0.07424(18) 0.1242(12) Uani 1 1 d DU
C124 C -0.0600(6) 0.5358(2) -0.0448(2) 0.1143(12) Uani 1 1 d DU
H12I H -0.0322 0.5562 -0.0479 0.137 Uiso 1 1 calc R
C125 C -0.0889(6) 0.4781(2) -0.0511(3) 0.0413(16) Uani 1 1 d DU
H12J H -0.1085 0.4862 -0.0253 0.062 Uiso 1 1 calc R
H12K H -0.0397 0.4617 -0.0426 0.062 Uiso 1 1 calc R
H12L H -0.1430 0.4684 -0.0711 0.062 Uiso 1 1 calc R
C126 C -0.0074(7) 0.5209(4) -0.1110(2) 0.225 Uani 1 1 d D
H12M H 0.0029 0.5442 -0.1065 0.338 Uiso 1 1 calc R
H12N H -0.0509 0.5171 -0.1389 0.338 Uiso 1 1 calc R
H12O H 0.0527 0.5101 -0.1109 0.338 Uiso 1 1 calc R
N11 N 0.4565(4) 0.26956(13) 0.42085(15) 0.0278(14) Uani 1 1 d DU
O27 O 0.3858(5) 0.2705(2) 0.4822(2) 0.0744(16) Uani 1 1 d DU
C127 C 0.4168(5) 0.28599(18) 0.45261(19) 0.070 Uani 1 1 d D
H12P H 0.4131 0.3090 0.4519 0.084 Uiso 1 1 calc R
C128 C 0.4674(10) 0.23471(14) 0.4249(4) 0.174 Uani 1 1 d D
H12Q H 0.4427 0.2272 0.4497 0.262 Uiso 1 1 calc R
H12R H 0.5343 0.2291 0.4295 0.262 Uiso 1 1 calc R
H12S H 0.4327 0.2243 0.3983 0.262 Uiso 1 1 calc R
C129 C 0.4880(7) 0.2894(2) 0.3882(2) 0.159 Uani 1 1 d D
H12T H 0.4758 0.3123 0.3930 0.238 Uiso 1 1 calc R
H12U H 0.4536 0.2830 0.3592 0.238 Uiso 1 1 calc R
H12V H 0.5556 0.2861 0.3906 0.238 Uiso 1 1 calc R
C132 C -0.6601(5) 0.5298(2) 0.6357(2) 0.110(6) Uiso 1 1 d D
C130 C -0.1274(5) 0.4169(2) 0.5165(2) 0.218 Uiso 1 1 d D
C131 C -0.0837(8) 0.3994(3) 0.5583(2) 0.156 Uiso 1 1 d D
C133 C -0.5804(7) 0.5465(4) 0.6182(3) 0.137(9) Uiso 1 1 d D
O28 O -0.2043 0.4303 0.5158 0.184 Uiso 1 1 d D
O29 O -0.1059 0.4211 0.4807 0.251 Uiso 1 1 d D
O30 O -0.6589(7) 0.5266(4) 0.67528(18) 0.136(5) Uiso 1 1 d D
O31 O -0.7337(5) 0.5184(3) 0.6134(3) 0.202 Uiso 1 1 d D
C135 C -0.3943(7) 0.6782(4) 0.0193(4) 0.206(15) Uiso 1 1 d D
C134 C -0.3276(5) 0.6667(2) 0.0625(2) 0.231 Uiso 1 1 d D
O32 O -0.3430(7) 0.6739(4) 0.0993(3) 0.267(14) Uiso 1 1 d D
O33 O -0.2601(5) 0.6502(3) 0.0551(3) 0.215 Uiso 1 1 d D
C136 C -0.2195(5) 0.2836(2) 0.0905(2) 0.154(10) Uiso 1 1 d D
C137 C -0.3007(4) 0.3016(3) 0.1058(3) 0.081(5) Uiso 1 1 d D
O34 O -0.2270(8) 0.2805(4) 0.0513(2) 0.161 Uiso 1 1 d D
O35 O -0.1554(6) 0.2738(3) 0.1195(4) 0.161(7) Uiso 1 1 d D
N12 N -0.2323(5) 0.65301(18) 0.5887(2) 0.147(8) Uiso 1 1 d D
C138 C -0.1847(7) 0.6334(2) 0.6277(3) 0.150(10) Uiso 1 1 d D
C139 C -0.1743(5) 0.6722(2) 0.5690(3) 0.082(5) Uiso 1 1 d D
C140 C -0.3368(4) 0.6475(3) 0.5783(3) 0.157 Uiso 1 1 d D
O36 O -0.3771(8) 0.6592(3) 0.5424(3) 0.100(4) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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 Co1 N2 86.4(3) . .
N1 Co1 O4 173.0(4) . .
N2 Co1 O4 92.4(3) . .
N1 Co1 O3 95.9(3) . .
N2 Co1 O3 175.2(4) . .
O4 Co1 O3 85.8(3) . .
N3 Co2 O9 96.2(3) . .
N3 Co2 N4 81.7(3) . .
O9 Co2 N4 177.8(3) . .
N3 Co2 O10 175.7(3) . .
O9 Co2 O10 87.9(3) . .
N4 Co2 O10 94.3(3) . .
O15 Co3 O16 90.1(3) . .
O15 Co3 N5 93.9(3) . .
O16 Co3 N5 176.0(4) . .
O15 Co3 N6 177.7(3) . .
O16 Co3 N6 91.6(3) . .
N5 Co3 N6 84.5(3) . .
O21 Co4 N7 93.1(3) . .
O21 Co4 N8 169.1(4) . .
N7 Co4 N8 89.3(3) . .
O21 Co4 O22 86.4(3) . .
N7 Co4 O22 171.8(5) . .
N8 Co4 O22 92.7(4) . .
O17 Cd1 O17 103.6(5) 2_455 .
O17 Cd1 O5 88.6(3) 2_455 .
O17 Cd1 O5 95.4(3) . .
O17 Cd1 O5 95.4(3) 2_455 2_455
O17 Cd1 O5 88.6(3) . 2_455
O5 Cd1 O5 173.6(4) . 2_455
O17 Cd1 O19 168.0(3) 2_455 .
O17 Cd1 O19 88.1(3) . .
O5 Cd1 O19 92.8(2) . .
O5 Cd1 O19 82.3(2) 2_455 .
O17 Cd1 O19 88.1(3) 2_455 2_455
O17 Cd1 O19 168.0(3) . 2_455
O5 Cd1 O19 82.3(2) . 2_455
O5 Cd1 O19 92.8(2) 2_455 2_455
O19 Cd1 O19 80.3(3) . 2_455
O6 Cd2 O26 100.4(2) . .
O6 Cd2 O20 168.7(2) . .
O26 Cd2 O20 90.8(2) . .
O6 Cd2 O8 85.4(3) . .
O26 Cd2 O8 85.5(3) . .
O20 Cd2 O8 96.8(3) . .
O6 Cd2 O18 92.0(3) . .
O26 Cd2 O18 84.4(3) . .
O20 Cd2 O18 87.9(3) . .
O8 Cd2 O18 168.9(3) . .
O6 Cd2 O5 55.4(2) . .
O26 Cd2 O5 150.8(2) . .
O20 Cd2 O5 113.5(2) . .
O8 Cd2 O5 106.3(3) . .
O18 Cd2 O5 80.8(3) . .
O6 Cd2 C30 26.5(2) . .
O26 Cd2 C30 125.1(2) . .
O20 Cd2 C30 142.4(2) . .
O8 Cd2 C30 96.8(3) . .
O18 Cd2 C30 85.3(4) . .
O5 Cd2 C30 29.0(2) . .
O19 Cd3 O19 81.9(3) 2_455 .
O19 Cd3 O25 94.8(3) 2_455 .
O19 Cd3 O25 176.5(3) . .
O19 Cd3 O25 176.5(3) 2_455 2_455
O19 Cd3 O25 94.8(3) . 2_455
O25 Cd3 O25 88.6(4) . 2_455
O19 Cd3 O7 81.9(3) 2_455 .
O19 Cd3 O7 81.7(3) . .
O25 Cd3 O7 98.8(3) . .
O25 Cd3 O7 96.8(3) 2_455 .
O19 Cd3 O7 81.7(3) 2_455 2_455
O19 Cd3 O7 81.9(3) . 2_455
O25 Cd3 O7 96.8(3) . 2_455
O25 Cd3 O7 98.8(3) 2_455 2_455
O7 Cd3 O7 158.2(5) . 2_455
O24 Cd4 O24 179.3(7) 1_656 2_455
O24 Cd4 O12 89.6(4) 1_656 .
O24 Cd4 O12 89.9(4) 2_455 .
O24 Cd4 O12 89.9(4) 1_656 2_556
O24 Cd4 O12 89.6(4) 2_455 2_556
O12 Cd4 O12 83.5(5) . 2_556
O11 Cd5 O27 88.1(3) . .
O11 Cd5 O1 84.3(3) . 3_545
O27 Cd5 O1 87.4(3) . 3_545
O11 Cd5 O23 97.7(3) . 1_656
O27 Cd5 O23 92.6(3) . 1_656
O1 Cd5 O23 177.9(2) 3_545 1_656
O11 Cd5 O13 172.0(3) . 3_546
O27 Cd5 O13 97.5(3) . 3_546
O1 Cd5 O13 90.1(3) 3_545 3_546
O23 Cd5 O13 87.8(3) 1_656 3_546
O11 Cd5 O14 120.7(3) . 3_546
O27 Cd5 O14 148.2(3) . 3_546
O1 Cd5 O14 82.6(3) 3_545 3_546
O23 Cd5 O14 96.4(3) 1_656 3_546
O13 Cd5 O14 52.5(3) 3_546 3_546
O11 Cd5 C61 146.7(3) . 3_546
O27 Cd5 C61 123.4(2) . 3_546
O1 Cd5 C61 86.5(2) 3_545 3_546
O23 Cd5 C61 91.7(2) 1_656 3_546
O13 Cd5 C61 26.4(2) 3_546 3_546
O14 Cd5 C61 26.1(2) 3_546 3_546
O2 Cd6 O2 104.3(4) 3_545 4_446
O2 Cd6 O12 168.9(3) 3_545 2_556
O2 Cd6 O12 86.0(3) 4_446 2_556
O2 Cd6 O12 86.0(3) 3_545 .
O2 Cd6 O12 168.9(3) 4_446 .
O12 Cd6 O12 84.2(5) 2_556 .
O2 Cd6 O14 97.1(3) 3_545 3_546
O2 Cd6 O14 91.8(3) 4_446 3_546
O12 Cd6 O14 78.0(3) 2_556 3_546
O12 Cd6 O14 91.2(3) . 3_546
O2 Cd6 O14 91.8(3) 3_545 4_445
O2 Cd6 O14 97.1(3) 4_446 4_445
O12 Cd6 O14 91.2(3) 2_556 4_445
O12 Cd6 O14 78.0(3) . 4_445
O14 Cd6 O14 165.5(6) 3_546 4_445
C12 N1 C13 123.6(8) . .
C12 N1 Co1 122.6(7) . .
C13 N1 Co1 113.8(6) . .
C19 N2 C18 116.8(8) . .
C19 N2 Co1 130.3(6) . .
C18 N2 Co1 111.9(5) . .
C42 N3 C43 120.8(7) . .
C42 N3 Co2 121.5(6) . .
C43 N3 Co2 117.7(5) . .
C49 N4 C48 115.2(9) . .
C49 N4 Co2 122.2(7) . .
C48 N4 Co2 121.8(7) . .
C72 N5 C73 124.0(8) . .
C72 N5 Co3 122.8(7) . .
C73 N5 Co3 112.7(6) . .
C79 N6 C78 121.7(7) . .
C79 N6 Co3 126.7(5) . .
C78 N6 Co3 111.6(5) . .
C102 N7 C103 118.3(8) . .
C102 N7 Co4 129.7(7) . .
C103 N7 Co4 108.7(7) . .
C109 N8 C108 116.8(8) . .
C109 N8 Co4 132.2(7) . .
C108 N8 Co4 110.9(6) . .
C1 O1 Cd5 127.6(5) . 3_455
C1 O2 Cd6 133.8(5) . 3_455
C5 O3 Co1 124.8(6) . .
C21 O4 Co1 128.9(4) . .
C30 O5 Cd1 164.7(8) . .
C30 O5 Cd2 85.8(6) . .
Cd1 O5 Cd2 100.8(2) . .
C30 O6 Cd2 103.0(6) . .
C31 O7 Cd3 133.0(8) . .
C31 O8 Cd2 105.6(6) . .
C35 O9 Co2 131.3(6) . .
C51 O10 Co2 129.4(5) . .
C60 O11 Cd5 121.0(7) . .
C60 O12 Cd6 137.3(9) . .
C60 O12 Cd4 124.7(9) . .
Cd6 O12 Cd4 96.2(4) . .
C61 O13 Cd5 92.1(5) . 3_454
C61 O14 Cd6 162.8(9) . 3_454
C61 O14 Cd5 87.8(6) . 3_454
Cd6 O14 Cd5 95.1(3) 3_454 3_454
C65 O15 Co3 133.0(6) . .
C81 O16 Co3 132.9(5) . .
C90 O17 Cd1 128.4(7) . .
C90 O18 Cd2 128.9(6) . .
C91 O19 Cd3 132.5(6) . .
C91 O19 Cd1 126.7(6) . .
Cd3 O19 Cd1 98.9(2) . .
C91 O20 Cd2 116.7(6) . .
C95 O21 Co4 129.7(5) . .
C111 O22 Co4 124.8(7) . .
C120 O23 Cd5 114.7(7) . 1_454
C120 O24 Cd4 159.0(10) . 1_454
C121 O25 Cd3 113.3(6) . .
C124 O26 Cd2 153.1(5) . .
O2 C1 O1 124.1(7) . .
O2 C1 C2 117.2(6) . .
O1 C1 C2 117.4(5) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.0(3) . .
C7 C2 C1 118.1(3) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C8 117.5(5) . .
C5 C4 C8 121.3(5) . .
O3 C5 C4 114.8(6) . .
O3 C5 C6 122.4(6) . .
C4 C5 C6 120.0 . .
C12 C6 C7 121.0(6) . .
C12 C6 C5 118.9(6) . .
C7 C6 C5 120.0 . .
C6 C7 C2 120.0 . .
C4 C8 C11 115.8(7) . .
C4 C8 C10 108.4(6) . .
C11 C8 C10 104.2(7) . .
C4 C8 C9 114.7(9) . .
C11 C8 C9 106.7(9) . .
C10 C8 C9 106.2(10) . .
N1 C12 C6 133.8(10) . .
N1 C13 C18 110.5(7) . .
N1 C13 C14 121.3(8) . .
C18 C13 C14 119.4(8) . .
C13 C14 C15 108.7(8) . .
C16 C15 C14 108.8(8) . .
C15 C16 C17 112.1(8) . .
C16 C17 C18 101.8(6) . .
C13 C18 N2 100.3(7) . .
C13 C18 C17 111.7(8) . .
N2 C18 C17 115.0(7) . .
N2 C19 C20 122.1(7) . .
C21 C20 C25 120.0 . .
C21 C20 C19 123.2(4) . .
C25 C20 C19 116.8(4) . .
O4 C21 C22 117.7(4) . .
O4 C21 C20 122.2(4) . .
C22 C21 C20 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C26 119.5(4) . .
C21 C22 C26 120.5(4) . .
C22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C30 120.7(4) . .
C23 C24 C30 119.3(4) . .
C24 C25 C20 120.0 . .
C28 C26 C27 111.4(7) . .
C28 C26 C29 105.5(7) . .
C27 C26 C29 104.7(7) . .
C28 C26 C22 109.3(5) . .
C27 C26 C22 112.8(6) . .
C29 C26 C22 112.8(6) . .
O6 C30 O5 115.7(10) . .
O6 C30 C24 121.5(7) . .
O5 C30 C24 121.9(7) . .
O6 C30 Cd2 50.5(5) . .
O5 C30 Cd2 65.2(5) . .
C24 C30 Cd2 170.3(7) . .
O7 C31 O8 123.6(10) . .
O7 C31 C32 119.8(11) . .
O8 C31 C32 108.8(10) . .
C33 C32 C37 120.0 . .
C33 C32 C31 120.3(7) . .
C37 C32 C31 119.7(7) . .
C32 C33 C34 120.0 . .
C42 C34 C33 114.8(6) . .
C42 C34 C35 125.2(6) . .
C33 C34 C35 120.0 . .
O9 C35 C36 121.3(7) . .
O9 C35 C34 117.9(7) . .
C36 C35 C34 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 C38 120.6(5) . .
C37 C36 C38 116.9(5) . .
C36 C37 C32 120.0 . .
C41 C38 C36 115.7(6) . .
C41 C38 C40 105.6(8) . .
C36 C38 C40 114.9(8) . .
C41 C38 C39 103.6(6) . .
C36 C38 C39 101.0(6) . .
C40 C38 C39 115.8(8) . .
N3 C42 C34 125.3(8) . .
C44 C43 N3 124.5(9) . .
C44 C43 C48 111.9(9) . .
N3 C43 C48 107.7(8) . .
C43 C44 C45 114.1(8) . .
C44 C45 C46 109.4(7) . .
C47 C46 C45 105.2(8) . .
C48 C47 C46 118.7(11) . .
C47 C48 N4 128.5(12) . .
C47 C48 C43 118.6(11) . .
N4 C48 C43 99.8(10) . .
C50 C49 N4 128.2(10) . .
C49 C50 C51 123.2(5) . .
C49 C50 C55 116.8(5) . .
C51 C50 C55 120.0 . .
O10 C51 C50 122.3(4) . .
O10 C51 C52 117.6(4) . .
C50 C51 C52 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 C56 120.4(4) . .
C51 C52 C56 119.5(4) . .
C54 C53 C52 120.0 . .
C60 C54 C53 119.9(6) . .
C60 C54 C55 120.0(6) . .
C53 C54 C55 120.0 . .
C54 C55 C50 120.0 . .
C57 C56 C59 113.5(9) . .
C57 C56 C58 97.9(8) . .
C59 C56 C58 106.3(9) . .
C57 C56 C52 114.6(8) . .
C59 C56 C52 110.3(8) . .
C58 C56 C52 113.5(7) . .
O12 C60 C54 125.7(10) . .
O12 C60 O11 115.0(10) . .
C54 C60 O11 118.0(10) . .
O14 C61 O13 127.5(8) . .
O14 C61 C62 116.5(7) . .
O13 C61 C62 115.9(6) . .
O14 C61 Cd5 66.1(6) . 3_454
O13 C61 Cd5 61.4(4) . 3_454
C62 C61 Cd5 177.4(4) . 3_454
C63 C62 C67 120.0 . .
C63 C62 C61 115.8(3) . .
C67 C62 C61 124.1(3) . .
C62 C63 C64 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 C68 122.4(4) . .
C63 C64 C68 117.4(4) . .
O15 C65 C64 121.3(5) . .
O15 C65 C66 118.6(5) . .
C64 C65 C66 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 C72 116.4(6) . .
C65 C66 C72 123.5(6) . .
C66 C67 C62 120.0 . .
C64 C68 C69 116.3(6) . .
C64 C68 C70 103.7(7) . .
C69 C68 C70 106.6(8) . .
C64 C68 C71 116.6(7) . .
C69 C68 C71 103.9(8) . .
C70 C68 C71 109.4(8) . .
C76 C75 C74 102.6(10) . .
N5 C72 C66 127.8(9) . .
C74 C73 N5 118.4(9) . .
C74 C73 C78 114.3(10) . .
N5 C73 C78 109.0(6) . .
C73 C74 C75 114.6(12) . .
C75 C76 C77 116.9(12) . .
C78 C77 C76 107.9(10) . .
C77 C78 N6 115.7(8) . .
C77 C78 C73 112.5(7) . .
N6 C78 C73 106.5(6) . .
N6 C79 C80 123.9(7) . .
C81 C80 C85 120.0 . .
C81 C80 C79 122.4(4) . .
C85 C80 C79 116.2(4) . .
C80 C81 C82 120.0 . .
C80 C81 O16 117.0(4) . .
C82 C81 O16 122.8(4) . .
C83 C82 C81 120.0 . .
C83 C82 C86 118.2(4) . .
C81 C82 C86 121.7(4) . .
C82 C83 C84 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 C90 121.0(4) . .
C83 C84 C90 118.9(4) . .
C84 C85 C80 120.0 . .
C88 C86 C89 107.3(6) . .
C88 C86 C82 111.7(6) . .
C89 C86 C82 112.8(6) . .
C88 C86 C87 111.0(9) . .
C89 C86 C87 107.4(8) . .
C82 C86 C87 106.6(7) . .
O20 C91 O19 127.0(6) . .
O20 C91 C92 109.6(6) . .
O19 C91 C92 121.2(5) . .
O18 C90 O17 130.0(8) . .
O18 C90 C84 113.8(7) . .
O17 C90 C84 113.8(7) . .
C93 C92 C97 120.0 . .
C93 C92 C91 119.4(3) . .
C97 C92 C91 120.5(3) . .
C92 C93 C94 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 C102 124.0(5) . .
C93 C94 C102 116.0(5) . .
O21 C95 C94 120.1(5) . .
O21 C95 C96 119.9(5) . .
C94 C95 C96 120.0 . .
C97 C96 C95 120.0 . .
C97 C96 C98 116.8(4) . .
C95 C96 C98 123.1(4) . .
C96 C97 C92 120.0 . .
C101 C98 C100 109.4(7) . .
C101 C98 C99 102.8(7) . .
C100 C98 C99 108.9(6) . .
C101 C98 C96 111.7(7) . .
C100 C98 C96 108.9(6) . .
C99 C98 C96 115.0(6) . .
N7 C102 C94 119.0(7) . .
C105 C104 C103 102.8(7) . .
C105 C106 C107 117.3(9) . .
C106 C107 C108 101.1(7) . .
N8 C109 C110 119.5(7) . .
N7 C103 C108 113.2(10) . .
N7 C103 C104 116.8(8) . .
C108 C103 C104 117.4(8) . .
C106 C105 C104 119.0(8) . .
N8 C108 C103 108.3(8) . .
N8 C108 C107 115.4(7) . .
C103 C108 C107 117.9(9) . .
C111 C110 C115 120.0 . .
C111 C110 C109 123.5(4) . .
C115 C110 C109 116.1(4) . .
O22 C111 C112 115.0(5) . .
O22 C111 C110 124.6(5) . .
C112 C111 C110 120.0 . .
C111 C112 C113 120.0 . .
C111 C112 C116 124.6(5) . .
C113 C112 C116 114.5(5) . .
C114 C113 C112 120.0 . .
C113 C114 C115 120.0 . .
C113 C114 C120 124.4(5) . .
C115 C114 C120 114.6(5) . .
C114 C115 C110 120.0 . .
C117 C116 C119 98.5(8) . .
C117 C116 C118 117.5(8) . .
C119 C116 C118 104.0(9) . .
C117 C116 C112 108.2(7) . .
C119 C116 C112 111.7(7) . .
C118 C116 C112 115.5(7) . .
O23 C120 O24 125.8(10) . .
O23 C120 C114 113.6(7) . .
O24 C120 C114 117.4(10) . .
C122 N9 C121 119.0(7) . .
C122 N9 C123 120.7(8) . .
C121 N9 C123 120.2(7) . .
O25 C121 N9 122.2(7) . .
C124 N10 C126 105.8(8) . .
C124 N10 C125 102.3(6) . .
C126 N10 C125 151.9(9) . .
O26 C124 N10 116.6(8) . .
C127 N11 C128 117.4(7) . .
C127 N11 C129 117.7(6) . .
C128 N11 C129 124.8(8) . .
C127 O27 Cd5 129.6(6) . .
O27 C127 N11 122.1(7) . .
O31 C132 O30 110.3(9) . .
O31 C132 C133 126.0(8) . .
O30 C132 C133 123.6(7) . .
O28 C130 O29 109.1(5) . .
O28 C130 C131 115.6(7) . .
O29 C130 C131 135.3(8) . .
O33 C134 O32 126.8(9) . .
O33 C134 C135 111.3(8) . .
O32 C134 C135 121.9(9) . .
O34 C136 O35 127.5(11) . .
O34 C136 C137 117.1(8) . .
O35 C136 C137 115.4(8) . .
C139 N12 C140 132.1(7) . .
C139 N12 C138 116.8(6) . .
C140 N12 C138 111.1(7) . .
O36 C140 N12 113.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.796(8) .
Co1 N2 1.820(6) .
Co1 O4 1.890(7) .
Co1 O3 1.898(6) .
Co2 N3 1.789(6) .
Co2 O9 1.812(6) .
Co2 N4 1.831(8) .
Co2 O10 1.958(7) .
Co3 O15 1.785(8) .
Co3 O16 1.800(6) .
Co3 N5 1.911(8) .
Co3 N6 1.942(7) .
Co4 O21 1.746(6) .
Co4 N7 1.846(9) .
Co4 N8 1.939(8) .
Co4 O22 1.967(11) .
Cd1 O17 2.202(10) 2_455
Cd1 O17 2.202(10) .
Cd1 O5 2.297(6) .
Cd1 O5 2.297(6) 2_455
Cd1 O19 2.338(7) .
Cd1 O19 2.338(7) 2_455
Cd2 O6 2.149(6) .
Cd2 O26 2.275(6) .
Cd2 O20 2.286(8) .
Cd2 O8 2.319(9) .
Cd2 O18 2.332(9) .
Cd2 O5 2.469(7) .
Cd2 C30 2.713(11) .
Cd3 O19 2.301(7) 2_455
Cd3 O19 2.301(7) .
Cd3 O25 2.312(9) .
Cd3 O25 2.312(9) 2_455
Cd3 O7 2.318(9) .
Cd3 O7 2.318(9) 2_455
Cd4 O24 2.051(7) 1_656
Cd4 O24 2.051(7) 2_455
Cd4 O12 2.364(11) .
Cd4 O12 2.364(11) 2_556
Cd5 O11 2.009(7) .
Cd5 O27 2.196(8) .
Cd5 O1 2.245(6) 3_545
Cd5 O23 2.402(8) 1_656
Cd5 O13 2.408(8) 3_546
Cd5 O14 2.506(10) 3_546
Cd5 C61 2.739(6) 3_546
Cd6 O2 2.207(7) 3_545
Cd6 O2 2.207(7) 4_446
Cd6 O12 2.350(11) 2_556
Cd6 O12 2.350(11) .
Cd6 O14 2.427(8) 3_546
Cd6 O14 2.427(8) 4_445
N1 C12 1.229(10) .
N1 C13 1.445(9) .
N2 C19 1.301(10) .
N2 C18 1.527(10) .
N3 C42 1.366(11) .
N3 C43 1.487(11) .
N4 C49 1.423(13) .
N4 C48 1.503(16) .
N5 C72 1.303(15) .
N5 C73 1.485(12) .
N6 C79 1.227(8) .
N6 C78 1.454(8) .
N7 C102 1.202(10) .
N7 C103 1.478(9) .
N8 C109 1.213(10) .
N8 C108 1.445(11) .
O1 C1 1.281(7) .
O1 Cd5 2.245(6) 3_455
O2 C1 1.221(8) .
O2 Cd6 2.207(7) 3_455
O3 C5 1.328(8) .
O4 C21 1.314(7) .
O5 C30 1.318(11) .
O6 C30 1.241(10) .
O7 C31 1.297(18) .
O8 C31 1.437(18) .
O9 C35 1.287(8) .
O10 C51 1.285(6) .
O11 C60 1.422(14) .
O12 C60 1.286(17) .
O13 C61 1.220(10) .
O13 Cd5 2.408(8) 3_454
O14 C61 1.208(9) .
O14 Cd6 2.427(8) 3_454
O14 Cd5 2.506(10) 3_454
O15 C65 1.359(8) .
O16 C81 1.397(8) .
O17 C90 1.313(9) .
O18 C90 1.253(9) .
O19 C91 1.239(8) .
O20 C91 1.184(8) .
O21 C95 1.336(6) .
O22 C111 1.351(11) .
O23 C120 1.221(11) .
O23 Cd5 2.402(8) 1_454
O24 C120 1.258(9) .
O24 Cd4 2.051(7) 1_454
O25 C121 1.255(9) .
O26 C124 1.231(9) .
C1 C2 1.554(8) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C8 1.541(8) .
C5 C6 1.3900 .
C6 C12 1.381(10) .
C6 C7 1.3900 .
C9 C8 1.549(8) .
C8 C11 1.545(10) .
C8 C10 1.547(11) .
C13 C18 1.493(16) .
C13 C14 1.513(10) .
C14 C15 1.576(11) .
C15 C16 1.501(11) .
C16 C17 1.538(10) .
C17 C18 1.579(11) .
C19 C20 1.454(11) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C22 C26 1.553(7) .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C30 1.476(12) .
C26 C28 1.540(10) .
C26 C27 1.542(10) .
C26 C29 1.547(9) .
C31 C32 1.560(11) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C34 C42 1.385(12) .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C36 C38 1.538(8) .
C38 C41 1.524(10) .
C38 C40 1.540(9) .
C38 C39 1.542(9) .
C43 C44 1.359(12) .
C43 C48 1.514(16) .
C44 C45 1.534(10) .
C45 C46 1.538(9) .
C46 C47 1.524(11) .
C47 C48 1.269(19) .
C49 C50 1.382(12) .
C50 C51 1.3900 .
C50 C55 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C52 C56 1.558(8) .
C53 C54 1.3900 .
C54 C60 1.352(12) .
C54 C55 1.3900 .
C56 C57 1.537(11) .
C56 C59 1.548(11) .
C56 C58 1.552(10) .
C61 C62 1.501(7) .
C61 Cd5 2.739(6) 3_454
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C68 1.529(7) .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 C72 1.414(13) .
C68 C69 1.542(11) .
C68 C70 1.550(10) .
C68 C71 1.562(10) .
C75 C76 1.501(10) .
C75 C74 1.531(12) .
C73 C74 1.322(15) .
C73 C78 1.500(7) .
C76 C77 1.522(17) .
C77 C78 1.399(13) .
C79 C80 1.531(8) .
C80 C81 1.3900 .
C80 C85 1.3900 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C82 C86 1.555(7) .
C83 C84 1.3900 .
C84 C85 1.3900 .
C84 C90 1.529(9) .
C86 C88 1.522(9) .
C86 C89 1.523(10) .
C86 C87 1.558(10) .
C91 C92 1.568(7) .
C92 C93 1.3900 .
C92 C97 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C94 C102 1.460(8) .
C95 C96 1.3900 .
C96 C97 1.3900 .
C96 C98 1.550(7) .
C99 C98 1.547(9) .
C98 C101 1.531(10) .
C98 C100 1.542(9) .
C104 C105 1.547(10) .
C104 C103 1.586(14) .
C106 C105 1.509(11) .
C106 C107 1.532(12) .
C107 C108 1.678(12) .
C109 C110 1.559(9) .
C103 C108 1.502(18) .
C110 C111 1.3900 .
C110 C115 1.3900 .
C111 C112 1.3900 .
C112 C113 1.3900 .
C112 C116 1.553(8) .
C113 C114 1.3900 .
C114 C115 1.3900 .
C114 C120 1.471(12) .
C117 C116 1.537(10) .
C116 C119 1.542(10) .
C116 C118 1.546(11) .
N9 C122 1.408(10) .
N9 C121 1.420(9) .
N9 C123 1.420(9) .
N10 C124 1.507(10) .
N10 C126 1.508(11) .
N10 C125 1.531(10) .
N11 C127 1.404(8) .
N11 C128 1.418(8) .
N11 C129 1.435(9) .
O27 C127 1.266(9) .
C132 O31 1.214(9) .
C132 O30 1.228(9) .
C132 C133 1.521(12) .
C130 O28 1.219(8) .
C130 O29 1.223(7) .
C130 C131 1.486(9) .
C135 C134 1.533(11) .
C134 O33 1.232(11) .
C134 O32 1.240(10) .
C136 O34 1.198(9) .
C136 O35 1.198(10) .
C136 C137 1.530(10) .
N12 C139 1.369(10) .
N12 C140 1.472(8) .
N12 C138 1.476(9) .
C140 O36 1.230(11) .
