#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:26:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178950 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117936.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_4117936
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            'C132 H172 Cd4 N12 Ni4 O32'
_chemical_formula_weight         3123.26
_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                 101.996(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.430(3)
_cell_length_b                   40.910(9)
_cell_length_c                   30.645(6)
_cell_measurement_reflns_used    26898
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.04
_cell_volume                     17696(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1592
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       Block
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         26898
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1214P)²+305.2712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2559
_refine_ls_wR_factor_ref         0.3104
_reflns_number_gt                13953
_reflns_number_total             26898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302340b_si_002_1.cif
_cod_data_source_block           '[Cd4(NiL)4(DMF)4]4H2O_1'
_cod_database_code               4117936
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
Cd1 Cd -0.5000 -0.45278(7) 0.0000 0.0411(7) Uani 1 2 d S
Cd2 Cd -0.25520(13) -0.47711(5) 0.00506(6) 0.0458(5) Uani 1 1 d .
Cd4 Cd 0.0000 -0.66101(9) 0.5000 0.0871(13) Uani 1 2 d S
Cd6 Cd 0.0000 -0.74652(7) 0.5000 0.0485(8) Uani 1 2 d S
Cd5 Cd 0.24439(15) -0.72104(6) 0.50652(6) 0.0551(6) Uani 1 1 d .
Cd3 Cd -0.5000 -0.53802(9) 0.0000 0.0756(11) Uani 1 2 d S
Ni1 Ni -0.3969(2) -0.39376(9) 0.27885(10) 0.0476(9) Uani 1 1 d .
Ni2 Ni -0.1734(3) -0.64616(10) 0.22677(11) 0.0545(10) Uani 1 1 d .
Ni3 Ni -0.3957(2) -0.30387(9) -0.22137(12) 0.0516(10) Uani 1 1 d .
Ni4 Ni -0.6721(2) -0.55254(9) -0.27112(9) 0.0426(9) Uani 1 1 d .
N1 N -0.5022(14) -0.3770(5) 0.2990(6) 0.052(5) Uani 1 1 d DU
N2 N -0.4814(11) -0.4157(5) 0.2340(6) 0.042(5) Uani 1 1 d DU
N3 N -0.2957(12) -0.6340(5) 0.2018(5) 0.038(5) Uani 1 1 d DU
N4 N -0.2294(16) -0.6559(6) 0.2740(6) 0.071(7) Uani 1 1 d .
N5 N -0.4886(11) -0.2923(4) -0.2710(7) 0.046(5) Uani 1 1 d .
N6 N -0.4955(13) -0.3135(5) -0.1968(6) 0.051(5) Uani 1 1 d D
N7 N -0.7220(10) -0.5349(5) -0.2256(5) 0.033(4) Uani 1 1 d DU
N8 N -0.7913(16) -0.5653(7) -0.2974(8) 0.092(10) Uani 1 1 d D
O1 O -0.2801(12) -0.2760(4) 0.4824(5) 0.050(4) Uani 1 1 d D
O2 O -0.4397(18) -0.2799(6) 0.4576(8) 0.108(9) Uani 1 1 d D
O3 O -0.3106(12) -0.3771(5) 0.3257(5) 0.065(6) Uani 1 1 d D
O4 O -0.3017(9) -0.4075(5) 0.2536(4) 0.056(4) Uani 1 1 d D
O5 O -0.3573(12) -0.4560(5) 0.0549(5) 0.049(4) Uani 1 1 d U
O6 O -0.2096(11) -0.4572(5) 0.0750(5) 0.069(6) Uani 1 1 d D
O7 O -0.3449(15) -0.5311(6) 0.0445(6) 0.072(5) Uiso 1 1 d .
O8 O -0.2021(14) -0.5291(6) 0.0321(5) 0.073(6) Uani 1 1 d .
O9 O -0.1251(9) -0.6359(3) 0.1776(4) 0.038(3) Uiso 1 1 d .
O10 O -0.0547(11) -0.6552(5) 0.2571(4) 0.062(6) Uani 1 1 d D
O11 O 0.1745(14) -0.7118(5) 0.4378(6) 0.081(6) Uiso 1 1 d .
O12 O 0.0383(10) -0.7032(4) 0.4593(5) 0.037(4) Uani 1 1 d U
O13 O -0.2014(12) -0.2358(4) -0.4212(5) 0.050(4) Uani 1 1 d U
O14 O -0.3641(10) -0.2371(6) -0.4446(5) 0.070(7) Uani 1 1 d .
O15 O -0.2861(12) -0.2937(5) -0.2431(5) 0.054 Uani 1 1 d D
O16 O -0.3040(11) -0.3168(4) -0.1708(5) 0.049(4) Uani 1 1 d .
O17 O -0.4421(9) -0.4202(5) -0.0416(5) 0.055(5) Uani 1 1 d D
O18 O -0.2886(15) -0.4275(6) -0.0250(7) 0.090(7) Uiso 1 1 d D
O19 O -0.4516(13) -0.4963(5) -0.0422(5) 0.060(5) Uani 1 1 d D
O20 O -0.3176(10) -0.4939(4) -0.0619(4) 0.040(4) Uiso 1 1 d D
O21 O -0.5467(12) -0.5412(4) -0.2461(4) 0.054(5) Uani 1 1 d DU
O22 O -0.6172(12) -0.5689(5) -0.3166(6) 0.067 Uani 1 1 d .
O23 O -0.7238(15) -0.6661(6) -0.4790(6) 0.089(8) Uani 1 1 d D
O24 O -0.8645(13) -0.6605(7) -0.4631(6) 0.101(9) Uani 1 1 d D
O25 O -0.552(3) -0.5759(9) 0.0376(10) 0.183(15) Uani 1 1 d D
O26 O -0.1266(10) -0.4759(4) -0.0154(5) 0.059(4) Uani 1 1 d DU
C1 C -0.3556(16) -0.2861(7) 0.4569(8) 0.069(10) Uani 1 1 d D
C2 C -0.3453(9) -0.3153(4) 0.4266(4) 0.060(8) Uani 1 1 d G
C3 C -0.2554(8) -0.3260(4) 0.4235(5) 0.042(6) Uani 1 1 d G
H3A H -0.2025 -0.3186 0.4439 0.051 Uiso 1 1 calc R
C4 C -0.2447(7) -0.3476(4) 0.3899(5) 0.060(7) Uani 1 1 d GD
C5 C -0.3238(9) -0.3585(4) 0.3594(4) 0.042(5) Uani 1 1 d GD
C6 C -0.4136(8) -0.3478(4) 0.3626(4) 0.059(8) Uani 1 1 d G
C7 C -0.4244(7) -0.3262(4) 0.3962(5) 0.043(6) Uani 1 1 d G
H7A H -0.4845 -0.3191 0.3983 0.052 Uiso 1 1 calc R
O28 O -0.0408(17) -0.6219(6) 0.5510(8) 0.107(8) Uani 1 1 d D
C9 C -0.140(2) -0.4019(6) 0.3944(12) 0.101 Uani 1 1 d D
H9A H -0.1770 -0.4095 0.3665 0.152 Uiso 1 1 calc R
H9B H -0.1639 -0.4115 0.4185 0.152 Uiso 1 1 calc R
H9C H -0.0751 -0.4082 0.3968 0.152 Uiso 1 1 calc R
C8 C -0.1471(13) -0.3645(6) 0.3967(8) 0.067 Uani 1 1 d D
C10 C -0.101(2) -0.3561(13) 0.3570(9) 0.16(2) Uani 1 1 d D
H10A H -0.1448 -0.3607 0.3295 0.241 Uiso 1 1 calc R
H10B H -0.0449 -0.3691 0.3586 0.241 Uiso 1 1 calc R
H10C H -0.0843 -0.3334 0.3580 0.241 Uiso 1 1 calc R
C11 C -0.0805(17) -0.3603(7) 0.4438(7) 0.065 Uani 1 1 d D
H11A H -0.1146 -0.3659 0.4665 0.097 Uiso 1 1 calc R
H11B H -0.0597 -0.3380 0.4476 0.097 Uiso 1 1 calc R
H11C H -0.0265 -0.3744 0.4461 0.097 Uiso 1 1 calc R
C12 C -0.5009(15) -0.3586(5) 0.3319(6) 0.044(5) Uiso 1 1 d D
H12A H -0.5586 -0.3513 0.3372 0.052 Uiso 1 1 calc R
C13 C -0.5875(13) -0.3869(6) 0.2685(7) 0.056(6) Uiso 1 1 d D
C14 C -0.6792(13) -0.3794(6) 0.2844(7) 0.058(6) Uani 1 1 d DU
H14A H -0.6857 -0.3559 0.2869 0.070 Uiso 1 1 calc R
H14B H -0.6754 -0.3888 0.3137 0.070 Uiso 1 1 calc R
C15 C -0.7684(18) -0.3932(7) 0.2519(10) 0.109 Uani 1 1 d D
H15A H -0.8179 -0.3970 0.2685 0.131 Uiso 1 1 calc R
H15B H -0.7914 -0.3770 0.2291 0.131 Uiso 1 1 calc R
C16 C -0.7490(16) -0.4249(5) 0.2296(8) 0.061(6) Uani 1 1 d DU
H16A H -0.8038 -0.4299 0.2063 0.073 Uiso 1 1 calc R
H16B H -0.7426 -0.4423 0.2515 0.073 Uiso 1 1 calc R
C17 C -0.6615(17) -0.4252(7) 0.2090(8) 0.060(7) Uani 1 1 d U
H17A H -0.6528 -0.4466 0.1969 0.072 Uiso 1 1 calc R
H17B H -0.6680 -0.4093 0.1851 0.072 Uiso 1 1 calc R
C18 C -0.5801(11) -0.4168(5) 0.2451(6) 0.044(5) Uani 1 1 d DU
H18A H -0.5771 -0.4342 0.2674 0.053 Uiso 1 1 calc R
C19 C -0.465(2) -0.4260(7) 0.1947(8) 0.072(9) Uani 1 1 d D
H19A H -0.5155 -0.4345 0.1738 0.087 Uiso 1 1 calc R
C20 C -0.3809(9) -0.4247(5) 0.1843(5) 0.050(3) Uani 1 1 d G
C21 C -0.2961(11) -0.4195(5) 0.2146(4) 0.050(3) Uani 1 1 d GD
C22 C -0.2104(9) -0.4249(5) 0.2018(4) 0.050(3) Uani 1 1 d GD
C23 C -0.2096(9) -0.4355(5) 0.1588(5) 0.050(3) Uani 1 1 d G
H23A H -0.1523 -0.4391 0.1502 0.060 Uiso 1 1 calc R
C24 C -0.2944(11) -0.4406(5) 0.1285(4) 0.050(3) Uani 1 1 d G
C25 C -0.3801(9) -0.4352(5) 0.1413(4) 0.050(3) Uani 1 1 d G
H25A H -0.4369 -0.4386 0.1210 0.060 Uiso 1 1 calc R
C26 C -0.1190(12) -0.4121(5) 0.2337(7) 0.066(8) Uani 1 1 d D
C27 C -0.109(2) -0.4301(8) 0.2783(9) 0.091(11) Uiso 1 1 d D
H27A H -0.1625 -0.4253 0.2911 0.136 Uiso 1 1 calc R
H27B H -0.0520 -0.4230 0.2982 0.136 Uiso 1 1 calc R
H27C H -0.1055 -0.4532 0.2734 0.136 Uiso 1 1 calc R
C28 C -0.0340(15) -0.4195(6) 0.2113(8) 0.065(7) Uani 1 1 d DU
H28A H 0.0237 -0.4122 0.2304 0.098 Uiso 1 1 calc R
H28B H -0.0427 -0.4082 0.1833 0.098 Uiso 1 1 calc R
H28C H -0.0304 -0.4426 0.2064 0.098 Uiso 1 1 calc R
C29 C -0.1107(19) -0.3754(5) 0.2426(9) 0.069(7) Uani 1 1 d DU
H29A H -0.1618 -0.3683 0.2560 0.103 Uiso 1 1 calc R
H29B H -0.1137 -0.3640 0.2149 0.103 Uiso 1 1 calc R
H29C H -0.0514 -0.3707 0.2624 0.103 Uiso 1 1 calc R
C30 C -0.2871(16) -0.4505(7) 0.0842(8) 0.054 Uani 1 1 d D
C31 C -0.272(2) -0.5415(7) 0.0482(10) 0.089 Uani 1 1 d D
C32 C -0.2337(12) -0.5714(4) 0.0785(5) 0.047(6) Uani 1 1 d GDU
C33 C -0.2914(8) -0.5826(4) 0.1064(5) 0.065(8) Uani 1 1 d G
H33A H -0.3527 -0.5745 0.1033 0.078 Uiso 1 1 calc R
C34 C -0.2576(10) -0.6059(4) 0.1388(5) 0.038(5) Uani 1 1 d GU
C35 C -0.1660(11) -0.6179(4) 0.1434(5) 0.068(5) Uiso 1 1 d G
C36 C -0.1083(9) -0.6067(5) 0.1155(6) 0.068(5) Uiso 1 1 d GD
C37 C -0.1421(11) -0.5834(5) 0.0830(5) 0.068(5) Uiso 1 1 d G
H37A H -0.1035 -0.5759 0.0644 0.081 Uiso 1 1 calc R
C38 C -0.0085(11) -0.6209(5) 0.1129(6) 0.045(5) Uiso 1 1 d D
C39 C 0.0587(17) -0.6090(9) 0.1558(9) 0.107(13) Uani 1 1 d D
H39A H 0.0332 -0.6149 0.1813 0.160 Uiso 1 1 calc R
H39B H 0.0652 -0.5857 0.1548 0.160 Uiso 1 1 calc R
H39C H 0.1197 -0.6190 0.1581 0.160 Uiso 1 1 calc R
C40 C -0.023(2) -0.6575(6) 0.1051(9) 0.096(10) Uani 1 1 d DU
H40A H -0.0458 -0.6670 0.1294 0.144 Uiso 1 1 calc R
H40B H 0.0366 -0.6674 0.1032 0.144 Uiso 1 1 calc R
H40C H -0.0679 -0.6611 0.0777 0.144 Uiso 1 1 calc R
C41 C 0.0366(18) -0.6084(7) 0.0741(8) 0.082(8) Uani 1 1 d DU
H41A H 0.0964 -0.6190 0.0755 0.122 Uiso 1 1 calc R
H41B H 0.0460 -0.5852 0.0768 0.122 Uiso 1 1 calc R
H41C H -0.0049 -0.6133 0.0461 0.122 Uiso 1 1 calc R
C42 C -0.3149(18) -0.6150(6) 0.1661(8) 0.061(8) Uani 1 1 d .
H42A H -0.3764 -0.6068 0.1590 0.073 Uiso 1 1 calc R
C43 C -0.3715(12) -0.6511(6) 0.2218(6) 0.049(5) Uani 1 1 d DU
H43A H -0.3721 -0.6742 0.2132 0.059 Uiso 1 1 calc R
C44 C -0.473(2) -0.6378(15) 0.2059(15) 0.25(4) Uani 1 1 d .
H44A H -0.4775 -0.6147 0.2125 0.297 Uiso 1 1 calc R
H44B H -0.4972 -0.6415 0.1743 0.297 Uiso 1 1 calc R
C45 C -0.5237(19) -0.6587(7) 0.2343(7) 0.076(8) Uiso 1 1 d D
H45A H -0.5200 -0.6812 0.2250 0.091 Uiso 1 1 calc R
H45B H -0.5901 -0.6525 0.2277 0.091 Uiso 1 1 calc R
C46 C -0.4886(17) -0.6573(9) 0.2851(8) 0.103(11) Uani 1 1 d DU
H46A H -0.4932 -0.6351 0.2957 0.123 Uiso 1 1 calc R
H46B H -0.5273 -0.6713 0.2996 0.123 Uiso 1 1 calc R
C47 C -0.3853(15) -0.6687(9) 0.2962(8) 0.078(11) Uani 1 1 d D
H47A H -0.3824 -0.6917 0.2891 0.094 Uiso 1 1 calc R
H47B H -0.3602 -0.6661 0.3279 0.094 Uiso 1 1 calc R
C48 C -0.3244(17) -0.6490(7) 0.2697(8) 0.061 Uani 1 1 d .
H48A H -0.3283 -0.6260 0.2784 0.073 Uiso 1 1 calc R
C49 C -0.1817(18) -0.6684(6) 0.3131(8) 0.053(5) Uiso 1 1 d .
H49A H -0.2175 -0.6745 0.3338 0.063 Uiso 1 1 calc R
C50 C -0.0803(8) -0.6732(5) 0.3258(5) 0.055(4) Uani 1 1 d G
C51 C -0.0210(11) -0.6682(5) 0.2960(4) 0.055(4) Uani 1 1 d GD
C52 C 0.0750(10) -0.6753(5) 0.3086(4) 0.055(4) Uani 1 1 d GD
C53 C 0.1118(8) -0.6875(4) 0.3510(5) 0.048(6) Uani 1 1 d G
H53A H 0.1760 -0.6923 0.3594 0.058 Uiso 1 1 calc R
C54 C 0.0526(10) -0.6926(4) 0.3808(3) 0.050(6) Uani 1 1 d G
C55 C -0.0435(9) -0.6854(4) 0.3682(4) 0.037(6) Uani 1 1 d G
H55A H -0.0831 -0.6888 0.3882 0.044 Uiso 1 1 calc R
C56 C 0.1459(11) -0.6701(5) 0.2768(5) 0.046(5) Uani 1 1 d D
C57 C 0.1499(16) -0.6335(5) 0.2653(6) 0.068 Uani 1 1 d D
H57A H 0.0876 -0.6261 0.2513 0.102 Uiso 1 1 calc R
H57B H 0.1921 -0.6304 0.2452 0.102 Uiso 1 1 calc R
H57C H 0.1724 -0.6212 0.2921 0.102 Uiso 1 1 calc R
C58 C 0.1106(17) -0.6898(6) 0.2330(7) 0.068(7) Uani 1 1 d DU
H58A H 0.0491 -0.6820 0.2185 0.103 Uiso 1 1 calc R
H58B H 0.1066 -0.7125 0.2400 0.103 Uiso 1 1 calc R
H58C H 0.1542 -0.6869 0.2135 0.103 Uiso 1 1 calc R
C59 C 0.2468(17) -0.6832(8) 0.2977(10) 0.097 Uani 1 1 d D
H59A H 0.2882 -0.6796 0.2774 0.145 Uiso 1 1 calc R
H59B H 0.2433 -0.7062 0.3036 0.145 Uiso 1 1 calc R
H59C H 0.2711 -0.6719 0.3252 0.145 Uiso 1 1 calc R
C60 C 0.0935(16) -0.6989(7) 0.4294(8) 0.046 Uani 1 1 d .
C61 C -0.2845(17) -0.2412(5) -0.4158(5) 0.047(6) Uani 1 1 d D
C62 C -0.2860(10) -0.2549(4) -0.3690(4) 0.042(5) Uani 1 1 d GDU
C63 C -0.2024(8) -0.2625(5) -0.3391(5) 0.058(6) Uani 1 1 d G
H63A H -0.1443 -0.2589 -0.3470 0.070 Uiso 1 1 calc R
C64 C -0.2054(9) -0.2754(5) -0.2975(4) 0.058(6) Uani 1 1 d GD
C65 C -0.2921(11) -0.2808(5) -0.2857(4) 0.050(6) Uani 1 1 d GD
C66 C -0.3758(8) -0.2732(4) -0.3156(4) 0.047(6) Uani 1 1 d G
C67 C -0.3728(8) -0.2603(4) -0.3572(4) 0.043(5) Uani 1 1 d GU
H67A H -0.4288 -0.2553 -0.3772 0.051 Uiso 1 1 calc R
C68 C -0.1101(12) -0.2781(5) -0.2657(6) 0.048(6) Uani 1 1 d DU
C69 C -0.0239(14) -0.2654(6) -0.2818(8) 0.061(6) Uani 1 1 d DU
H69A H -0.0221 -0.2750 -0.3102 0.092 Uiso 1 1 calc R
H69B H 0.0326 -0.2712 -0.2607 0.092 Uiso 1 1 calc R
H69C H -0.0278 -0.2421 -0.2848 0.092 Uiso 1 1 calc R
C70 C -0.093(2) -0.3143(6) -0.2561(9) 0.083(9) Uani 1 1 d DU
H70A H -0.0962 -0.3258 -0.2836 0.125 Uiso 1 1 calc R
H70B H -0.1410 -0.3225 -0.2414 0.125 Uiso 1 1 calc R
H70C H -0.0319 -0.3173 -0.2372 0.125 Uiso 1 1 calc R
C75 C -0.7595(13) -0.2911(7) -0.2833(6) 0.071(7) Uani 1 1 d D
H75A H -0.7757 -0.3132 -0.2935 0.085 Uiso 1 1 calc R
H75B H -0.8093 -0.2768 -0.2986 0.085 Uiso 1 1 calc R
C71 C -0.1051(18) -0.2620(6) -0.2192(7) 0.057(7) Uiso 1 1 d D
H71A H -0.1565 -0.2698 -0.2066 0.086 Uiso 1 1 calc R
H71B H -0.1098 -0.2387 -0.2226 0.086 Uiso 1 1 calc R
H71C H -0.0460 -0.2675 -0.1998 0.086 Uiso 1 1 calc R
C72 C -0.4728(14) -0.2792(6) -0.3035(7) 0.030(5) Uani 1 1 d U
H72A H -0.5253 -0.2717 -0.3239 0.036 Uiso 1 1 calc R
C73 C -0.5868(13) -0.3000(6) -0.2666(5) 0.049(5) Uani 1 1 d DU
H73A H -0.5969 -0.3231 -0.2744 0.058 Uiso 1 1 calc R
C74 C -0.6665(14) -0.2815(6) -0.2967(7) 0.050(6) Uani 1 1 d DU
H74A H -0.6690 -0.2871 -0.3277 0.060 Uiso 1 1 calc R
H74B H -0.6563 -0.2581 -0.2932 0.060 Uiso 1 1 calc R
C76 C -0.7573(16) -0.2895(7) -0.2327(6) 0.073(7) Uani 1 1 d DU
H76A H -0.7530 -0.2668 -0.2232 0.087 Uiso 1 1 calc R
H76B H -0.8158 -0.2984 -0.2269 0.087 Uiso 1 1 calc R
C77 C -0.6770(12) -0.3077(5) -0.2069(6) 0.038(5) Uani 1 1 d U
H77A H -0.6865 -0.3308 -0.2132 0.045 Uiso 1 1 calc R
H77B H -0.6749 -0.3045 -0.1754 0.045 Uiso 1 1 calc R
C78 C -0.5852(15) -0.2976(7) -0.2171(5) 0.083(9) Uani 1 1 d D
H78A H -0.5775 -0.2743 -0.2094 0.100 Uiso 1 1 calc R
C79 C -0.4907(17) -0.3319(6) -0.1636(7) 0.058(7) Uiso 1 1 d D
H79A H -0.5473 -0.3354 -0.1543 0.070 Uiso 1 1 calc R
C80 C -0.4078(10) -0.3483(4) -0.1378(5) 0.047(7) Uani 1 1 d G
C81 C -0.3182(13) -0.3352(4) -0.1361(5) 0.067(6) Uani 1 1 d G
C82 C -0.2412(9) -0.3466(5) -0.1047(6) 0.067(6) Uani 1 1 d GD
C83 C -0.2539(11) -0.3710(5) -0.0750(5) 0.093(11) Uani 1 1 d GU
H83A H -0.2024 -0.3786 -0.0539 0.111 Uiso 1 1 calc R
C84 C -0.3435(14) -0.3840(4) -0.0766(5) 0.073(10) Uani 1 1 d GD
C85 C -0.4205(10) -0.3727(5) -0.1080(6) 0.088(11) Uani 1 1 d G
H85A H -0.4804 -0.3814 -0.1091 0.105 Uiso 1 1 calc R
C86 C -0.1411(12) -0.3310(6) -0.1013(7) 0.092(11) Uani 1 1 d D
C87 C -0.1593(17) -0.2937(6) -0.0981(8) 0.084(10) Uani 1 1 d D
H87A H -0.1011 -0.2820 -0.0969 0.125 Uiso 1 1 calc R
H87B H -0.1828 -0.2893 -0.0716 0.125 Uiso 1 1 calc R
H87C H -0.2052 -0.2868 -0.1238 0.125 Uiso 1 1 calc R
C88 C -0.100(2) -0.3432(8) -0.1408(9) 0.078(9) Uani 1 1 d DU
H88A H -0.0396 -0.3333 -0.1397 0.117 Uiso 1 1 calc R
H88B H -0.1425 -0.3374 -0.1682 0.117 Uiso 1 1 calc R
H88C H -0.0934 -0.3665 -0.1391 0.117 Uiso 1 1 calc R
C89 C -0.0668(15) -0.3506(6) -0.0665(7) 0.071(7) Uani 1 1 d D
H89A H -0.0050 -0.3413 -0.0647 0.107 Uiso 1 1 calc R
H89B H -0.0664 -0.3730 -0.0757 0.107 Uiso 1 1 calc R
H89C H -0.0835 -0.3495 -0.0378 0.107 Uiso 1 1 calc R
C91 C -0.4045(14) -0.4955(7) -0.0717(7) 0.062(7) Uani 1 1 d D
C90 C -0.3564(13) -0.4117(6) -0.0457(8) 0.060(8) Uani 1 1 d DU
C92 C -0.4472(11) -0.5105(5) -0.1161(3) 0.051(4) Uani 1 1 d G
C93 C -0.5442(10) -0.5137(5) -0.1320(4) 0.066(9) Uiso 1 1 d G
H93A H -0.5859 -0.5095 -0.1132 0.080 Uiso 1 1 calc R
C94 C -0.5791(8) -0.5232(5) -0.1759(4) 0.045(5) Uani 1 1 d G
C95 C -0.5169(10) -0.5295(5) -0.2039(3) 0.051(4) Uani 1 1 d GD
C96 C -0.4198(9) -0.5263(5) -0.1881(4) 0.051(4) Uani 1 1 d GD
C97 C -0.3850(8) -0.5168(5) -0.1442(4) 0.051(4) Uani 1 1 d G
H97A H -0.3200 -0.5146 -0.1336 0.061 Uiso 1 1 calc R
C99 C -0.2453(15) -0.5257(6) -0.1954(8) 0.066(7) Uiso 1 1 d D
H99A H -0.2032 -0.5320 -0.2145 0.098 Uiso 1 1 calc R
H99B H -0.2264 -0.5364 -0.1671 0.098 Uiso 1 1 calc R
H99C H -0.2427 -0.5025 -0.1912 0.098 Uiso 1 1 calc R
C98 C -0.3468(13) -0.5359(5) -0.2170(6) 0.071 Uani 1 1 d D
C100 C -0.3507(18) -0.5727(5) -0.2240(8) 0.074(7) Uani 1 1 d DU
H10D H -0.3057 -0.5790 -0.2415 0.112 Uiso 1 1 calc R
H10E H -0.4133 -0.5789 -0.2393 0.112 Uiso 1 1 calc R
H10F H -0.3357 -0.5835 -0.1956 0.112 Uiso 1 1 calc R
C101 C -0.3693(15) -0.5174(6) -0.2613(6) 0.055 Uani 1 1 d D
H10G H -0.3238 -0.5231 -0.2789 0.082 Uiso 1 1 calc R
H10H H -0.3667 -0.4943 -0.2557 0.082 Uiso 1 1 calc R
H10I H -0.4317 -0.5232 -0.2773 0.082 Uiso 1 1 calc R
C102 C -0.6782(16) -0.5254(6) -0.1877(6) 0.044 Uani 1 1 d D
H10J H -0.7133 -0.5196 -0.1666 0.053 Uiso 1 1 calc R
C104 C -0.8813(14) -0.5260(7) -0.2032(8) 0.056(7) Uani 1 1 d DU
H10K H -0.8611 -0.5050 -0.1899 0.068 Uiso 1 1 calc R
H10L H -0.8698 -0.5427 -0.1801 0.068 Uiso 1 1 calc R
C106 C -1.0234(13) -0.5560(7) -0.2530(7) 0.082(10) Uani 1 1 d D
H10M H -1.0895 -0.5536 -0.2676 0.098 Uiso 1 1 calc R
H10N H -1.0176 -0.5746 -0.2331 0.098 Uiso 1 1 calc R
C107 C -0.9602(14) -0.5610(5) -0.2888(6) 0.039(5) Uiso 1 1 d .
H10O H -0.9798 -0.5808 -0.3056 0.047 Uiso 1 1 calc R
H10P H -0.9693 -0.5428 -0.3094 0.047 Uiso 1 1 calc R
C109 C -0.8190(18) -0.5815(7) -0.3308(7) 0.082(11) Uani 1 1 d D
H10Q H -0.8838 -0.5848 -0.3405 0.099 Uiso 1 1 calc R
C103 C -0.8301(10) -0.5341(6) -0.2400(7) 0.061(7) Uani 1 1 d D
H10R H -0.8441 -0.5159 -0.2612 0.074 Uiso 1 1 calc R
C105 C -0.9889(12) -0.5252(6) -0.2269(7) 0.072(8) Uani 1 1 d D
H10S H -1.0280 -0.5074 -0.2251 0.086 Uiso 1 1 calc R
C108 C -0.856(2) -0.5636(6) -0.2667(8) 0.105(12) Uani 1 1 d D
H10T H -0.8461 -0.5828 -0.2470 0.126 Uiso 1 1 calc R
C110 C -0.7508(9) -0.5970(4) -0.3582(4) 0.053(7) Uani 1 1 d GDU
C111 C -0.6598(10) -0.5848(4) -0.3553(4) 0.037(5) Uani 1 1 d G
C112 C -0.6081(9) -0.5937(5) -0.3870(5) 0.057(7) Uani 1 1 d GD
C113 C -0.6474(11) -0.6147(5) -0.4215(5) 0.088(10) Uani 1 1 d G
H11D H -0.6127 -0.6206 -0.4427 0.105 Uiso 1 1 calc R
C114 C -0.7384(12) -0.6268(5) -0.4244(5) 0.070(7) Uani 1 1 d G
C115 C -0.7901(9) -0.6180(5) -0.3927(5) 0.070(7) Uani 1 1 d G
H11E H -0.8510 -0.6262 -0.3947 0.084 Uiso 1 1 calc R
C117 C -0.4349(18) -0.5843(8) -0.3525(8) 0.071(8) Uani 1 1 d DU
H11F H -0.4479 -0.5783 -0.3241 0.107 Uiso 1 1 calc R
H11G H -0.3784 -0.5735 -0.3566 0.107 Uiso 1 1 calc R
H11H H -0.4264 -0.6075 -0.3536 0.107 Uiso 1 1 calc R
C116 C -0.5185(15) -0.5740(6) -0.3897(8) 0.096 Uani 1 1 d D
C118 C -0.4915(19) -0.5802(7) -0.4354(8) 0.076(8) Uani 1 1 d DU
H11I H -0.4353 -0.5681 -0.4369 0.114 Uiso 1 1 calc R
H11J H -0.5425 -0.5734 -0.4589 0.114 Uiso 1 1 calc R
H11K H -0.4799 -0.6031 -0.4385 0.114 Uiso 1 1 calc R
C119 C -0.5232(15) -0.5373(5) -0.3830(8) 0.070 Uani 1 1 d D
H11L H -0.5432 -0.5330 -0.3556 0.105 Uiso 1 1 calc R
H11M H -0.5678 -0.5279 -0.4074 0.105 Uiso 1 1 calc R
H11N H -0.4618 -0.5279 -0.3817 0.105 Uiso 1 1 calc R
C120 C -0.7761(16) -0.6532(6) -0.4559(7) 0.085(10) Uani 1 1 d D
N9 N -0.6752(16) -0.6108(6) 0.0469(9) 0.169(13) Uani 1 1 d DU
C121 C -0.605(3) -0.5995(13) 0.0240(16) 0.291 Uani 1 1 d D
H12B H -0.5981 -0.6102 -0.0020 0.349 Uiso 1 1 calc R
C122 C -0.677(4) -0.5977(13) 0.0893(13) 0.329 Uiso 1 1 d D
H12C H -0.7254 -0.6087 0.1014 0.494 Uiso 1 1 calc R
H12D H -0.6917 -0.5748 0.0866 0.494 Uiso 1 1 calc R
H12E H -0.6169 -0.6008 0.1089 0.494 Uiso 1 1 calc R
C123 C -0.7433(17) -0.6336(8) 0.0258(10) 0.143(15) Uani 1 1 d D
H12F H -0.7824 -0.6401 0.0462 0.214 Uiso 1 1 calc R
H12G H -0.7118 -0.6525 0.0172 0.214 Uiso 1 1 calc R
H12H H -0.7821 -0.6238 -0.0001 0.214 Uiso 1 1 calc R
N10 N -0.0477(18) -0.4799(9) -0.0749(10) 0.36(5) Uani 1 1 d D
C124 C -0.099(2) -0.4614(7) -0.0446(10) 0.22(3) Uani 1 1 d D
H12I H -0.1101 -0.4390 -0.0484 0.269 Uiso 1 1 calc R
C125 C -0.003(5) -0.5128(9) -0.0772(15) 0.29(4) Uani 1 1 d D
H12J H -0.0171 -0.5265 -0.0539 0.431 Uiso 1 1 calc R
H12K H 0.0641 -0.5104 -0.0734 0.431 Uiso 1 1 calc R
H12L H -0.0284 -0.5226 -0.1057 0.431 Uiso 1 1 calc R
C126 C -0.042(5) -0.4557(16) -0.1118(15) 0.305 Uani 1 1 d D
H12M H -0.0678 -0.4351 -0.1053 0.458 Uiso 1 1 calc R
H12N H -0.0770 -0.4639 -0.1397 0.458 Uiso 1 1 calc R
H12O H 0.0233 -0.4528 -0.1137 0.458 Uiso 1 1 calc R
N11 N 0.4469(10) -0.7221(4) 0.4228(4) 0.053(4) Uani 1 1 d DU
O27 O 0.4086(18) -0.7244(7) 0.4922(7) 0.142(10) Uani 1 1 d DU
C127 C 0.3977(17) -0.7121(7) 0.4555(7) 0.114 Uani 1 1 d D
H12P H 0.3543 -0.6952 0.4486 0.137 Uiso 1 1 calc R
C128 C 0.468(3) -0.7562(5) 0.4202(12) 0.174 Uani 1 1 d D
H12Q H 0.4376 -0.7682 0.4403 0.262 Uiso 1 1 calc R
H12R H 0.5350 -0.7595 0.4282 0.262 Uiso 1 1 calc R
H12S H 0.4445 -0.7638 0.3903 0.262 Uiso 1 1 calc R
C129 C 0.478(3) -0.6979(7) 0.3952(11) 0.159 Uani 1 1 d D
H12T H 0.4546 -0.6769 0.4015 0.238 Uiso 1 1 calc R
H12U H 0.4551 -0.7032 0.3644 0.238 Uiso 1 1 calc R
H12V H 0.5463 -0.6974 0.4014 0.238 Uiso 1 1 calc R
N12 N -0.172(3) -0.6055(10) 0.5662(13) 0.471 Uani 1 1 d D
C130 C -0.107(3) -0.6045(11) 0.5369(14) 0.192 Uani 1 1 d D
H13A H -0.1148 -0.5922 0.5108 0.230 Uiso 1 1 calc R
C131 C -0.149(4) -0.5850(15) 0.6044(17) 0.321 Uani 1 1 d D
H13B H -0.1962 -0.5877 0.6222 0.482 Uiso 1 1 calc R
H13C H -0.1483 -0.5626 0.5951 0.482 Uiso 1 1 calc R
H13D H -0.0881 -0.5908 0.6217 0.482 Uiso 1 1 calc R
C132 C -0.254(4) -0.6258(16) 0.556(2) 0.341 Uani 1 1 d D
H13E H -0.2907 -0.6229 0.5787 0.512 Uiso 1 1 calc R
H13F H -0.2347 -0.6483 0.5558 0.512 Uiso 1 1 calc R
H13G H -0.2911 -0.6200 0.5276 0.512 Uiso 1 1 calc R
O29 O -0.662(3) -0.4711(13) 0.6615(17) 0.31(2) Uiso 1 1 d .
O30 O -0.254(4) -0.3508(17) 0.569(2) 0.37(3) Uiso 1 1 d .
O31 O -0.182(3) -0.7278(10) 0.1166(12) 0.234(15) Uiso 1 1 d .
O32 O -0.187(5) -0.3746(19) 0.062(2) 0.41(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O17 Cd1 O17 102.5(11) . 2_455
O17 Cd1 O5 93.9(6) . .
O17 Cd1 O5 90.1(6) 2_455 .
O17 Cd1 O5 90.1(6) . 2_455
O17 Cd1 O5 93.9(6) 2_455 2_455
O5 Cd1 O5 173.6(9) . 2_455
O17 Cd1 O19 87.0(7) . .
O17 Cd1 O19 170.1(7) 2_455 .
O5 Cd1 O19 91.9(6) . .
O5 Cd1 O19 83.3(6) 2_455 .
O17 Cd1 O19 170.1(7) . 2_455
O17 Cd1 O19 87.0(7) 2_455 2_455
O5 Cd1 O19 83.3(6) . 2_455
O5 Cd1 O19 91.9(6) 2_455 2_455
O19 Cd1 O19 83.6(10) . 2_455
O26 Cd2 O20 86.8(5) . .
O26 Cd2 O18 89.1(8) . .
O20 Cd2 O18 83.5(7) . .
O26 Cd2 O6 100.1(6) . .
O20 Cd2 O6 172.4(5) . .
O18 Cd2 O6 93.3(8) . .
O26 Cd2 O8 83.2(7) . .
O20 Cd2 O8 95.1(6) . .
O18 Cd2 O8 172.2(8) . .
O6 Cd2 O8 89.0(7) . .
O26 Cd2 O5 149.0(6) . .
O20 Cd2 O5 120.5(5) . .
O18 Cd2 O5 80.4(7) . .
O6 Cd2 O5 52.1(5) . .
O8 Cd2 O5 106.8(6) . .
O24 Cd4 O24 178.7(16) 1_656 2_455
O24 Cd4 O12 89.9(8) 1_656 .
O24 Cd4 O12 91.1(8) 2_455 .
O24 Cd4 O12 91.1(8) 1_656 2_556
O24 Cd4 O12 89.9(8) 2_455 2_556
O12 Cd4 O12 80.6(8) . 2_556
O24 Cd4 O28 91.0(9) 1_656 2_556
O24 Cd4 O28 88.2(9) 2_455 2_556
O12 Cd4 O28 91.7(7) . 2_556
O12 Cd4 O28 172.0(7) 2_556 2_556
O24 Cd4 O28 88.2(9) 1_656 .
O24 Cd4 O28 91.0(9) 2_455 .
O12 Cd4 O28 172.0(7) . .
O12 Cd4 O28 91.7(7) 2_556 .
O28 Cd4 O28 96.2(12) 2_556 .
O2 Cd6 O2 102.7(15) 3_545 4_446
O2 Cd6 O12 89.4(8) 3_545 .
O2 Cd6 O12 166.9(8) 4_446 .
O2 Cd6 O12 166.9(8) 3_545 2_556
O2 Cd6 O12 89.4(8) 4_446 2_556
O12 Cd6 O12 79.2(7) . 2_556
O2 Cd6 O14 99.0(8) 3_545 3_546
O2 Cd6 O14 92.8(8) 4_446 3_546
O12 Cd6 O14 90.4(6) . 3_546
O12 Cd6 O14 74.9(6) 2_556 3_546
O2 Cd6 O14 92.8(8) 3_545 4_445
O2 Cd6 O14 99.0(8) 4_446 4_445
O12 Cd6 O14 74.9(6) . 4_445
O12 Cd6 O14 90.4(6) 2_556 4_445
O14 Cd6 O14 161.0(11) 3_546 4_445
O11 Cd5 O13 171.3(7) . 3_546
O11 Cd5 O23 92.9(7) . 1_656
O13 Cd5 O23 93.3(7) 3_546 1_656
O11 Cd5 O1 81.6(7) . 3_545
O13 Cd5 O1 92.9(6) 3_546 3_545
O23 Cd5 O1 171.9(7) 1_656 3_545
O11 Cd5 O14 114.2(6) . 3_546
O13 Cd5 O14 58.1(5) 3_546 3_546
O23 Cd5 O14 105.5(7) 1_656 3_546
O1 Cd5 O14 82.3(7) 3_545 3_546
O11 Cd5 O27 96.1(7) . .
O13 Cd5 O27 90.5(6) 3_546 .
O23 Cd5 O27 85.9(9) 1_656 .
O1 Cd5 O27 88.8(8) 3_545 .
O14 Cd5 O27 146.6(6) 3_546 .
O11 Cd5 C61 143.4(7) . 3_546
O13 Cd5 C61 28.7(6) 3_546 3_546
O23 Cd5 C61 101.2(7) 1_656 3_546
O1 Cd5 C61 86.8(6) 3_545 3_546
O14 Cd5 C61 29.4(6) 3_546 3_546
O27 Cd5 C61 118.4(7) . 3_546
O25 Cd3 O25 88.2(19) 2_455 .
O25 Cd3 O19 92.9(10) 2_455 .
O25 Cd3 O19 177.1(12) . .
O25 Cd3 O19 177.1(12) 2_455 2_455
O25 Cd3 O19 92.9(10) . 2_455
O19 Cd3 O19 86.1(8) . 2_455
O25 Cd3 O7 90.0(12) 2_455 .
O25 Cd3 O7 99.7(11) . .
O19 Cd3 O7 83.0(7) . .
O19 Cd3 O7 87.1(7) 2_455 .
O25 Cd3 O7 99.7(11) 2_455 2_455
O25 Cd3 O7 90.0(12) . 2_455
O19 Cd3 O7 87.1(7) . 2_455
O19 Cd3 O7 83.0(7) 2_455 2_455
O7 Cd3 O7 166.5(11) . 2_455
O4 Ni1 O3 89.9(7) . .
O4 Ni1 N2 88.4(6) . .
O3 Ni1 N2 173.2(9) . .
O4 Ni1 N1 173.5(8) . .
O3 Ni1 N1 94.1(8) . .
N2 Ni1 N1 88.2(7) . .
O10 Ni2 O9 89.3(6) . .
O10 Ni2 N3 173.1(8) . .
O9 Ni2 N3 95.2(6) . .
O10 Ni2 N4 94.3(7) . .
O9 Ni2 N4 176.4(8) . .
N3 Ni2 N4 81.2(8) . .
N6 Ni3 N5 84.0(8) . .
N6 Ni3 O15 176.1(8) . .
N5 Ni3 O15 99.7(7) . .
N6 Ni3 O16 94.6(7) . .
N5 Ni3 O16 178.1(8) . .
O15 Ni3 O16 81.7(6) . .
N8 Ni4 N7 88.1(8) . .
N8 Ni4 O22 94.3(9) . .
N7 Ni4 O22 177.3(8) . .
N8 Ni4 O21 176.6(9) . .
N7 Ni4 O21 95.1(6) . .
O22 Ni4 O21 82.6(7) . .
C12 N1 C13 124(2) . .
C12 N1 Ni1 127.1(17) . .
C13 N1 Ni1 108.8(13) . .
C19 N2 C18 122.3(19) . .
C19 N2 Ni1 127.1(17) . .
C18 N2 Ni1 110.2(11) . .
C42 N3 C43 123.8(18) . .
C42 N3 Ni2 121.4(15) . .
C43 N3 Ni2 114.3(12) . .
C49 N4 C48 118(2) . .
C49 N4 Ni2 123.6(19) . .
C48 N4 Ni2 118.1(15) . .
C72 N5 C73 121.6(18) . .
C72 N5 Ni3 124.3(15) . .
C73 N5 Ni3 114.1(13) . .
C79 N6 C78 120(2) . .
C79 N6 Ni3 123.8(17) . .
C78 N6 Ni3 115.9(14) . .
C102 N7 C103 122.9(18) . .
C102 N7 Ni4 128.1(15) . .
C103 N7 Ni4 108.9(12) . .
C109 N8 C108 115(2) . .
C109 N8 Ni4 130(2) . .
C108 N8 Ni4 111.8(18) . .
C1 O1 Cd5 123.7(16) . 3_455
C1 O2 Cd6 130(2) . 3_455
C5 O3 Ni1 129.8(13) . .
C21 O4 Ni1 135.0(11) . .
C30 O5 Cd1 166.0(19) . .
C30 O5 Cd2 90.4(13) . .
Cd1 O5 Cd2 97.0(6) . .
C30 O6 Cd2 101.3(15) . .
C31 O7 Cd3 140(3) . .
C31 O8 Cd2 105.2(16) . .
C35 O9 Ni2 126.7(12) . .
C51 O10 Ni2 133.3(12) . .
C60 O11 Cd5 119.6(17) . .
C60 O12 Cd4 121.4(16) . .
C60 O12 Cd6 135.6(16) . .
Cd4 O12 Cd6 100.1(5) . .
C61 O13 Cd5 91.8(11) . 3_454
C61 O14 Cd6 162.6(18) . 3_454
C61 O14 Cd5 82.3(11) . 3_454
Cd6 O14 Cd5 98.3(5) 3_454 3_454
C65 O15 Ni3 121.3(12) . .
C81 O16 Ni3 127.3(13) . .
C90 O17 Cd1 135.6(13) . .
C90 O18 Cd2 140.1(19) . .
C91 O19 Cd3 134.2(19) . .
C91 O19 Cd1 130(2) . .
Cd3 O19 Cd1 95.1(6) . .
C91 O20 Cd2 116.8(13) . .
C95 O21 Ni4 124.3(12) . .
C111 O22 Ni4 129.0(13) . .
C120 O23 Cd5 113.4(17) . 1_454
C120 O24 Cd4 154(2) . 1_454
C121 O25 Cd3 129(3) . .
C124 O26 Cd2 133(2) . .
O2 C1 O1 130(2) . .
O2 C1 C2 113(2) . .
O1 C1 C2 116.5(19) . .
C3 C2 C7 120.0 . .
C3 C2 C1 119.6(12) . .
C7 C2 C1 119.1(12) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C8 115.1(12) . .
C5 C4 C8 123.0(12) . .
O3 C5 C6 121.3(12) . .
O3 C5 C4 118.4(12) . .
C6 C5 C4 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C12 116.8(11) . .
C5 C6 C12 123.2(11) . .
C6 C7 C2 120.0 . .
C130 O28 Cd4 117(3) . .
C9 C8 C10 98(3) . .
C9 C8 C4 120(2) . .
C10 C8 C4 109(2) . .
C9 C8 C11 97(2) . .
C10 C8 C11 114.8(19) . .
C4 C8 C11 116.2(18) . .
N1 C12 C6 124.1(19) . .
C18 C13 N1 115.1(17) . .
C18 C13 C14 119.2(18) . .
N1 C13 C14 114.4(17) . .
C13 C14 C15 112.2(19) . .
C16 C15 C14 113(2) . .
C15 C16 C17 116(2) . .
C18 C17 C16 106.6(18) . .
C13 C18 C17 116.2(18) . .
C13 C18 N2 104.7(15) . .
C17 C18 N2 118.1(16) . .
C20 C19 N2 123(2) . .
C19 C20 C21 125.0(15) . .
C19 C20 C25 113.9(15) . .
C21 C20 C25 120.0 . .
O4 C21 C20 116.9(12) . .
O4 C21 C22 123.0(12) . .
C20 C21 C22 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C26 121.8(12) . .
C21 C22 C26 117.1(12) . .
C22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C30 123.6(13) . .
C23 C24 C30 116.4(13) . .
C24 C25 C20 120.0 . .
C29 C26 C27 109(2) . .
C29 C26 C28 103.3(18) . .
C27 C26 C28 111(2) . .
C29 C26 C22 117.8(18) . .
C27 C26 C22 108.0(19) . .
C28 C26 C22 107.4(15) . .
O5 C30 O6 116(2) . .
O5 C30 C24 122.0(18) . .
O6 C30 C24 121(2) . .
O7 C31 O8 126(2) . .
O7 C31 C32 125(3) . .
O8 C31 C32 108(2) . .
C33 C32 C37 120.0 . .
C33 C32 C31 115.9(17) . .
C37 C32 C31 123.4(17) . .
C34 C33 C32 120.0 . .
C42 C34 C33 117.7(15) . .
C42 C34 C35 122.3(15) . .
C33 C34 C35 120.0 . .
O9 C35 C36 116.6(13) . .
O9 C35 C34 122.5(13) . .
C36 C35 C34 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 C38 125.6(13) . .
C37 C36 C38 114.0(13) . .
C36 C37 C32 120.0 . .
C40 C38 C39 119(2) . .
C40 C38 C41 105.5(18) . .
C39 C38 C41 105.0(18) . .
C40 C38 C36 106.1(18) . .
C39 C38 C36 105.2(16) . .
C41 C38 C36 116.8(17) . .
N3 C42 C34 129(2) . .
C48 C43 N3 98.6(16) . .
C48 C43 C44 120(3) . .
N3 C43 C44 115(2) . .
C45 C44 C43 99(3) . .
C44 C45 C46 118(3) . .
C47 C46 C45 108(2) . .
C46 C47 C48 111(2) . .
N4 C48 C43 108.8(19) . .
N4 C48 C47 120(2) . .
C43 C48 C47 107.1(19) . .
N4 C49 C50 126(2) . .
C51 C50 C55 120.0 . .
C51 C50 C49 121.9(13) . .
C55 C50 C49 118.0(13) . .
O10 C51 C50 119.9(12) . .
O10 C51 C52 120.0(12) . .
C50 C51 C52 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C56 122.7(11) . .
C53 C52 C56 117.3(11) . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 C60 120.5(12) . .
C55 C54 C60 118.3(12) . .
C54 C55 C50 120.0 . .
C57 C56 C58 109.0(16) . .
C57 C56 C59 110.7(18) . .
C58 C56 C59 106.7(18) . .
C57 C56 C52 109.6(14) . .
C58 C56 C52 109.0(15) . .
C59 C56 C52 111.7(17) . .
O11 C60 O12 118(2) . .
O11 C60 C54 115.4(19) . .
O12 C60 C54 122.0(18) . .
O13 C61 O14 127.8(16) . .
O13 C61 C62 112.5(18) . .
O14 C61 C62 119.6(18) . .
O13 C61 Cd5 59.6(9) . 3_454
O14 C61 Cd5 68.3(10) . 3_454
C62 C61 Cd5 171.4(16) . 3_454
C63 C62 C67 120.0 . .
C63 C62 C61 120.9(13) . .
C67 C62 C61 119.1(13) . .
C62 C63 C64 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 C68 124.6(12) . .
C63 C64 C68 114.8(12) . .
C66 C65 C64 120.0 . .
C66 C65 O15 125.3(12) . .
C64 C65 O15 114.7(12) . .
C65 C66 C67 120.0 . .
C65 C66 C72 121.0(12) . .
C67 C66 C72 119.0(12) . .
C66 C67 C62 120.0 . .
C64 C68 C70 106.4(18) . .
C64 C68 C69 117.4(16) . .
C70 C68 C69 106.6(18) . .
C64 C68 C71 114.9(17) . .
C70 C68 C71 105.1(19) . .
C69 C68 C71 105.6(17) . .
C74 C75 C76 114.9(18) . .
N5 C72 C66 127.9(18) . .
N5 C73 C78 105.1(17) . .
N5 C73 C74 117.1(16) . .
C78 C73 C74 115.3(16) . .
C73 C74 C75 107.7(17) . .
C77 C76 C75 111.7(18) . .
C76 C77 C78 112.6(17) . .
N6 C78 C77 122(2) . .
N6 C78 C73 102.9(15) . .
C77 C78 C73 111.3(17) . .
N6 C79 C80 128(2) . .
C81 C80 C85 120.0 . .
C81 C80 C79 119.8(15) . .
C85 C80 C79 118.9(15) . .
O16 C81 C80 118.5(14) . .
O16 C81 C82 120.1(14) . .
C80 C81 C82 120.0 . .
C81 C82 C83 120.0 . .
C81 C82 C86 120.3(14) . .
C83 C82 C86 119.7(14) . .
C82 C83 C84 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 C90 120.0(15) . .
C85 C84 C90 120.0(15) . .
C84 C85 C80 120.0 . .
C88 C86 C87 118(2) . .
C88 C86 C82 108.5(19) . .
C87 C86 C82 103.8(17) . .
C88 C86 C89 92.9(19) . .
C87 C86 C89 124.0(19) . .
C82 C86 C89 109.2(16) . .
O20 C91 O19 121(2) . .
O20 C91 C92 116.7(18) . .
O19 C91 C92 117.7(18) . .
O18 C90 O17 118.2(19) . .
O18 C90 C84 121.9(19) . .
O17 C90 C84 119.8(18) . .
C93 C92 C97 120.0 . .
C93 C92 C91 123.2(12) . .
C97 C92 C91 116.1(12) . .
C92 C93 C94 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 C102 125.7(13) . .
C93 C94 C102 114.3(13) . .
O21 C95 C94 122.4(12) . .
O21 C95 C96 117.5(12) . .
C94 C95 C96 120.0 . .
C97 C96 C95 120.0 . .
C97 C96 C98 118.0(12) . .
C95 C96 C98 121.8(12) . .
C96 C97 C92 120.0 . .
C100 C98 C101 111.8(18) . .
C100 C98 C99 109.5(18) . .
C101 C98 C99 104.8(17) . .
C100 C98 C96 108.6(17) . .
C101 C98 C96 109.6(14) . .
C99 C98 C96 112.5(17) . .
N7 C102 C94 123(2) . .
C103 C104 C105 104.5(17) . .
C105 C106 C107 107.5(17) . .
C108 C107 C106 111.2(17) . .
N8 C109 C110 123(2) . .
C108 C103 C104 120(2) . .
C108 C103 N7 105.5(19) . .
C104 C103 N7 114.7(15) . .
C106 C105 C104 114.1(19) . .
N8 C108 C103 106(2) . .
N8 C108 C107 115(2) . .
C103 C108 C107 107.7(19) . .
C111 C110 C115 120.0 . .
C111 C110 C109 121.0(14) . .
C115 C110 C109 117.4(14) . .
O22 C111 C110 118.1(11) . .
O22 C111 C112 121.0(11) . .
C110 C111 C112 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 C116 119.7(12) . .
C111 C112 C116 118.8(13) . .
C114 C113 C112 120.0 . .
C113 C114 C115 120.0 . .
C113 C114 C120 121.3(13) . .
C115 C114 C120 118.0(13) . .
C114 C115 C110 120.0 . .
C119 C116 C117 103(2) . .
C119 C116 C112 116.6(18) . .
C117 C116 C112 110.7(19) . .
C119 C116 C118 108.3(19) . .
C117 C116 C118 109(2) . .
C112 C116 C118 109.5(17) . .
O23 C120 O24 120(2) . .
O23 C120 C114 119.6(18) . .
O24 C120 C114 120(2) . .
C123 N9 C122 121.5(17) . .
C123 N9 C121 119.2(16) . .
C122 N9 C121 119.2(16) . .
O25 C121 N9 122(2) . .
C125 N10 C124 139(4) . .
C125 N10 C126 117(4) . .
C124 N10 C126 104.0(18) . .
O26 C124 N10 119(2) . .
C127 N11 C128 117.8(14) . .
C127 N11 C129 119.2(15) . .
C128 N11 C129 123.0(15) . .
C127 O27 Cd5 101.3(18) . .
O27 C127 N11 124(2) . .
C131 N12 C130 115.9(15) . .
C131 N12 C132 123.8(18) . .
C130 N12 C132 120.3(17) . .
O28 C130 N12 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O17 2.133(15) .
Cd1 O17 2.133(15) 2_455
Cd1 O5 2.376(17) .
Cd1 O5 2.376(17) 2_455
Cd1 O19 2.391(17) .
Cd1 O19 2.391(17) 2_455
Cd2 O26 2.080(15) .
Cd2 O20 2.172(14) .
Cd2 O18 2.24(2) .
Cd2 O6 2.258(16) .
Cd2 O8 2.35(2) .
Cd2 O5 2.487(16) .
Cd4 O24 2.045(18) 1_656
Cd4 O24 2.045(18) 2_455
Cd4 O12 2.264(14) .
Cd4 O12 2.264(14) 2_556
Cd4 O28 2.39(2) 2_556
Cd4 O28 2.39(2) .
Cd6 O2 2.19(2) 3_545
Cd6 O2 2.19(2) 4_446
Cd6 O12 2.298(16) .
Cd6 O12 2.298(16) 2_556
Cd6 O14 2.343(13) 3_546
Cd6 O14 2.343(14) 4_445
Cd5 O11 2.172(19) .
Cd5 O13 2.272(16) 3_546
Cd5 O23 2.32(2) 1_656
Cd5 O1 2.369(15) 3_545
Cd5 O14 2.470(18) 3_546
Cd5 O27 2.50(2) .
Cd5 C61 2.634(15) 3_546
Cd3 O25 2.16(3) 2_455
Cd3 O25 2.16(3) .
Cd3 O19 2.33(2) .
Cd3 O19 2.33(2) 2_455
Cd3 O7 2.38(2) .
Cd3 O7 2.38(2) 2_455
Ni1 O4 1.801(13) .
Ni1 O3 1.825(17) .
Ni1 N2 1.867(18) .
Ni1 N1 1.88(2) .
Ni2 O10 1.809(15) .
Ni2 O9 1.836(13) .
Ni2 N3 1.841(18) .
Ni2 N4 1.84(2) .
Ni3 N6 1.802(19) .
Ni3 N5 1.868(18) .
Ni3 O15 1.886(17) .
Ni3 O16 1.892(14) .
Ni4 N8 1.82(2) .
Ni4 N7 1.845(16) .
Ni4 O22 1.865(17) .
Ni4 O21 1.871(16) .
N1 C12 1.254(16) .
N1 C13 1.44(3) .
N2 C19 1.341(17) .
N2 C18 1.534(16) .
N3 C42 1.32(2) .
N3 C43 1.531(16) .
N4 C49 1.35(3) .
N4 C48 1.38(3) .
N5 C72 1.19(2) .
N5 C73 1.48(2) .
N6 C79 1.254(13) .
N6 C78 1.468(13) .
N7 C102 1.263(16) .
N7 C103 1.532(15) .
N8 C109 1.215(18) .
N8 C108 1.457(18) .
O1 C1 1.272(17) .
O1 Cd5 2.369(15) 3_455
O2 C1 1.244(17) .
O2 Cd6 2.19(2) 3_455
O3 C5 1.330(15) .
O4 C21 1.310(13) .
O5 C30 1.23(3) .
O6 C30 1.240(17) .
O7 C31 1.11(3) .
O8 C31 1.32(3) .
O9 C35 1.316(17) .
O10 C51 1.304(10) .
O11 C60 1.26(3) .
O12 C60 1.35(2) .
O13 C61 1.26(2) .
O13 Cd5 2.272(16) 3_454
O14 C61 1.31(3) .
O14 Cd6 2.343(13) 3_454
O14 Cd5 2.470(18) 3_454
O15 C65 1.395(13) .
O16 C81 1.351(16) .
O17 C90 1.315(16) .
O18 C90 1.233(16) .
O19 C91 1.238(17) .
O20 C91 1.229(17) .
O21 C95 1.361(11) .
O22 C111 1.38(2) .
O23 C120 1.253(18) .
O23 Cd5 2.32(2) 1_454
O24 C120 1.284(17) .
O24 Cd4 2.045(18) 1_454
O25 C121 1.248(19) .
O26 C124 1.204(17) .
C1 C2 1.54(2) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C8 1.545(16) .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 C12 1.47(2) .
O28 C130 1.198(19) .
C9 C8 1.537(14) .
C8 C10 1.543(19) .
C8 C11 1.569(17) .
C13 C18 1.43(3) .
C13 C14 1.534(17) .
C14 C15 1.558(18) .
C15 C16 1.520(18) .
C16 C17 1.52(3) .
C17 C18 1.48(3) .
C19 C20 1.32(3) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C22 C26 1.561(16) .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C30 1.44(2) .
C26 C29 1.527(18) .
C26 C27 1.530(18) .
C26 C28 1.555(17) .
C31 C32 1.565(18) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C34 C42 1.35(2) .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C36 C38 1.569(15) .
C38 C40 1.525(18) .
C38 C39 1.542(18) .
C38 C41 1.554(17) .
C43 C48 1.49(3) .
C43 C44 1.55(4) .
C44 C45 1.51(4) .
C45 C46 1.534(18) .
C46 C47 1.532(18) .
C47 C48 1.54(3) .
C49 C50 1.45(3) .
C50 C51 1.3900 .
C50 C55 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C52 C56 1.569(14) .
C53 C54 1.3900 .
C54 C55 1.3900 .
C54 C60 1.51(2) .
C56 C57 1.540(17) .
C56 C58 1.558(16) .
C56 C59 1.560(17) .
C61 C62 1.545(15) .
C61 Cd5 2.634(15) 3_454
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C68 1.515(15) .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 C72 1.54(2) .
C68 C70 1.519(18) .
C68 C69 1.522(17) .
C68 C71 1.557(17) .
C75 C74 1.533(17) .
C75 C76 1.545(17) .
C73 C78 1.516(13) .
C73 C74 1.52(3) .
C76 C77 1.46(3) .
C77 C78 1.48(3) .
C79 C80 1.45(2) .
C80 C81 1.3900 .
C80 C85 1.3900 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C82 C86 1.563(16) .
C83 C84 1.3900 .
C84 C85 1.3900 .
C84 C90 1.511(17) .
C86 C88 1.532(13) .
C86 C87 1.555(18) .
C86 C89 1.566(17) .
C91 C92 1.50(2) .
C92 C93 1.3900 .
C92 C97 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C94 C102 1.40(2) .
C95 C96 1.3900 .
C96 C97 1.3900 .
C96 C98 1.562(13) .
C99 C98 1.535(17) .
C98 C100 1.521(18) .
C98 C101 1.529(17) .
C104 C103 1.51(3) .
C104 C105 1.571(17) .
C106 C105 1.520(18) .
C106 C107 1.58(2) .
C107 C108 1.52(3) .
C109 C110 1.553(17) .
C103 C108 1.46(3) .
C110 C111 1.3900 .
C110 C115 1.3900 .
C111 C112 1.3900 .
C112 C113 1.3900 .
C112 C116 1.540(17) .
C113 C114 1.3900 .
C114 C115 1.3900 .
C114 C120 1.47(2) .
C117 C116 1.537(18) .
C116 C119 1.517(18) .
C116 C118 1.550(17) .
N9 C123 1.412(16) .
N9 C122 1.413(17) .
N9 C121 1.424(17) .
N10 C125 1.50(2) .
N10 C124 1.509(19) .
N10 C126 1.52(2) .
N11 C127 1.405(15) .
N11 C128 1.431(16) .
N11 C129 1.435(16) .
O27 C127 1.212(17) .
N12 C131 1.420(18) .
N12 C130 1.425(18) .
N12 C132 1.429(17) .
