#------------------------------------------------------------------------------
#$Date: 2016-12-05 23:41:33 +0200 (Mon, 05 Dec 2016) $
#$Revision: 188905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/39/4513971.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_4513971
loop_
_publ_author_name
'Zhu, Chengfeng'
'Xia, Qingchun'
'Chen, Xu'
'Liu, Yan'
'Du, Xia'
'Cui, Yong'
_publ_section_title
;
 Chiral Metal--Organic Framework as a Platform for Cooperative Catalysis
 in Asymmetric Cyanosilylation of Aldehydes
;
_journal_issue                   11
_journal_name_full               'ACS Catalysis'
_journal_page_first              7590
_journal_paper_doi               10.1021/acscatal.6b02359
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C84 H84 Cd2 Cu N4 O16 V'
_chemical_formula_weight         1744.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.9506(14)
_cell_length_b                   35.3214(12)
_cell_length_c                   13.4377(5)
_cell_measurement_reflns_used    18975
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      1.25
_cell_volume                     16114.3(10)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55740
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.357(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         18975
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0978
_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)+(0.1550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2666
_reflns_number_gt                12834
_reflns_number_total             18975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b02359_si_002.cif
_cod_data_source_block           2_Cd2(VOLCuL)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513970--4513971.cif.
;
_cod_original_sg_symbol_H-M      P222(1)
_cod_database_code               4513971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
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 0.966980(18) 1.0000 0.0000 0.07741(18) Uani 1 2 d S
Cd2 Cd 1.0000 0.962697(19) 0.2500 0.0887(2) Uani 1 2 d S
Cd3 Cd 1.467167(11) 0.5000 -1.0000 0.033 Uani 1 2 d S
Cd4 Cd 1.5000 0.537058(10) -0.7500 0.034 Uani 1 2 d S
V1 V 0.73696(3) 0.73190(3) 0.49561(9) 0.097 Uani 1 1 d D
Cu1 Cu 1.22744(3) 0.76410(3) -0.52625(7) 0.098 Uani 1 1 d .
O1 O 1.00780(15) 0.95536(13) -0.0439(3) 0.1159(18) Uani 1 1 d .
O2 O 1.02667(14) 0.99627(17) -0.1553(4) 0.1338(18) Uani 1 1 d U
O3 O 1.41755(6) 0.54853(6) -0.98939(14) 0.0258(5) Uani 1 1 d U
O4 O 1.44593(6) 0.52622(5) -0.85080(13) 0.0119(3) Uani 1 1 d U
O5 O 1.20395(13) 0.76354(13) -0.3913(3) 0.1148(14) Uani 1 1 d U
O6 O 1.24058(10) 0.71189(10) -0.5067(2) 0.0738(11) Uani 1 1 d .
O7 O 0.91495(14) 0.95478(14) 0.0205(3) 0.109 Uani 1 1 d .
O9 O 0.74830(13) 0.78314(12) 0.5031(3) 0.102 Uani 1 1 d D
O8 O 0.94637(15) 0.97092(16) 0.1472(4) 0.128(2) Uani 1 1 d .
O10 O 0.70436(16) 0.73152(9) 0.6028(3) 0.1161(18) Uani 1 1 d .
O11 O 0.50824(7) 0.54841(6) 0.96509(18) 0.0369(6) Uani 1 1 d U
O12 O 0.52815(9) 0.50579(8) 0.8532(2) 0.0588(9) Uani 1 1 d U
O13 O 1.17998(15) 0.76365(13) -0.6111(3) 0.1096(18) Uani 1 1 d .
O14 O 0.70621(10) 0.73977(10) 0.4382(2) 0.0777(8) Uani 1 1 d DU
O15 O 1.48370(9) 0.58330(7) -0.6395(2) 0.0503(7) Uani 1 1 d U
O16 O 1.01657(17) 0.91546(16) 0.1448(4) 0.141(2) Uani 1 1 d .
N1 N 1.27262(16) 0.77054(14) -0.6322(4) 0.1290(19) Uani 1 1 d .
N2 N 1.23378(14) 0.81979(15) -0.5205(3) 0.1061(17) Uani 1 1 d .
N3 N 0.77117(15) 0.72677(11) 0.3938(3) 0.0881(14) Uani 1 1 d DU
N4 N 0.73283(14) 0.67803(12) 0.4832(3) 0.0971(16) Uani 1 1 d D
C1 C 1.0302(2) 0.9633(2) -0.1157(6) 0.121 Uani 1 1 d .
C8 C 1.1370(2) 0.8530(2) -0.2661(5) 0.133 Uani 1 1 d .
C9 C 1.1368(2) 0.8111(2) -0.2312(5) 0.133 Uani 1 1 d .
H9A H 1.1190 0.8040 -0.1819 0.160 Uiso 1 1 calc R
C10 C 1.1603(2) 0.78500(17) -0.2672(5) 0.133 Uani 1 1 d D
C11 C 1.1800(2) 0.7939(2) -0.3551(5) 0.133 Uani 1 1 d .
C12 C 1.1841(2) 0.8329(2) -0.3904(5) 0.133 Uani 1 1 d .
C13 C 1.1614(2) 0.8586(2) -0.3420(5) 0.133 Uani 1 1 d .
H13B H 1.1632 0.8833 -0.3651 0.160 Uiso 1 1 calc R
C14 C 1.15517(17) 0.74631(17) -0.2209(4) 0.175 Uani 1 1 d D
C15 C 1.1286(2) 0.7448(2) -0.1323(5) 0.175 Uani 1 1 d D
H15B H 1.1028 0.7536 -0.1507 0.263 Uiso 1 1 calc R
H15C H 1.1390 0.7607 -0.0807 0.263 Uiso 1 1 calc R
H15D H 1.1269 0.7193 -0.1086 0.263 Uiso 1 1 calc R
C16 C 1.1436(2) 0.7188(2) -0.3018(5) 0.175 Uani 1 1 d D
H16B H 1.1185 0.7261 -0.3289 0.263 Uiso 1 1 calc R
H16C H 1.1418 0.6938 -0.2744 0.263 Uiso 1 1 calc R
H16D H 1.1631 0.7192 -0.3535 0.263 Uiso 1 1 calc R
C17 C 1.19422(19) 0.7315(2) -0.1843(6) 0.175 Uani 1 1 d D
H17A H 1.1905 0.7071 -0.1543 0.263 Uiso 1 1 calc R
H17B H 1.2049 0.7486 -0.1359 0.263 Uiso 1 1 calc R
H17C H 1.2121 0.7293 -0.2392 0.263 Uiso 1 1 calc R
C18 C 1.2115(2) 0.8413(2) -0.4523(5) 0.152 Uani 1 1 d .
H18A H 1.2180 0.8669 -0.4523 0.182 Uiso 1 1 calc R
C19 C 1.2630(2) 0.83940(11) -0.5952(5) 0.192 Uani 1 1 d D
H19A H 1.2853 0.8394 -0.5489 0.230 Uiso 1 1 calc R
C20 C 1.26257(15) 0.88113(12) -0.6081(4) 0.123 Uani 1 1 d D
H20A H 1.2375 0.8892 -0.6356 0.148 Uiso 1 1 calc R
H20B H 1.2663 0.8936 -0.5444 0.148 Uiso 1 1 calc R
C21 C 1.29514(16) 0.89112(16) -0.6769(4) 0.229 Uani 1 1 d D
H21A H 1.2854 0.9111 -0.7198 0.275 Uiso 1 1 calc R
H21B H 1.3159 0.9021 -0.6367 0.275 Uiso 1 1 calc R
C22 C 1.3139(3) 0.86273(11) -0.7420(5) 0.188 Uani 1 1 d D
H22A H 1.3418 0.8683 -0.7422 0.225 Uiso 1 1 calc R
H22B H 1.3044 0.8676 -0.8089 0.225 Uiso 1 1 calc R
C23 C 1.31002(15) 0.82101(12) -0.7252(4) 0.114 Uani 1 1 d D
H23A H 1.3056 0.8090 -0.7891 0.136 Uiso 1 1 calc R
H23B H 1.3349 0.8117 -0.6997 0.136 Uiso 1 1 calc R
C24 C 1.27839(16) 0.80872(16) -0.6564(4) 0.140 Uani 1 1 d DU
H24A H 1.2573 0.8098 -0.7061 0.168 Uiso 1 1 calc R
C25 C 1.2955(2) 0.74410(18) -0.6501(5) 0.101 Uani 1 1 d U
H25A H 1.3185 0.7507 -0.6835 0.121 Uiso 1 1 calc R
C32 C 1.25022(14) 0.63828(14) -0.4369(4) 0.099 Uani 1 1 d D
C33 C 1.2555(2) 0.6614(2) -0.3408(4) 0.125 Uani 1 1 d D
H33A H 1.2491 0.6874 -0.3535 0.188 Uiso 1 1 calc R
H33B H 1.2823 0.6595 -0.3187 0.188 Uiso 1 1 calc R
H33C H 1.2382 0.6516 -0.2903 0.188 Uiso 1 1 calc R
C34 C 1.20658(17) 0.6357(2) -0.4606(5) 0.125 Uani 1 1 d D
H34A H 1.1967 0.6605 -0.4758 0.188 Uiso 1 1 calc R
H34B H 1.1928 0.6257 -0.4042 0.188 Uiso 1 1 calc R
H34C H 1.2027 0.6194 -0.5169 0.188 Uiso 1 1 calc R
C35 C 1.2607(2) 0.59587(17) -0.4149(5) 0.125 Uani 1 1 d D
H35A H 1.2454 0.5870 -0.3596 0.188 Uiso 1 1 calc R
H35B H 1.2882 0.5938 -0.3993 0.188 Uiso 1 1 calc R
H35C H 1.2549 0.5808 -0.4725 0.188 Uiso 1 1 calc R
C42 C 1.42032(13) 0.54600(13) -0.8957(3) 0.050 Uani 1 1 d U
C43 C 0.9222(2) 0.95201(18) 0.1114(4) 0.107 Uani 1 1 d .
C56 C 0.74750(17) 0.86322(16) 0.5578(4) 0.160 Uani 1 1 d D
C57 C 0.7552(2) 0.90502(17) 0.5781(7) 0.160 Uani 1 1 d D
H57A H 0.7391 0.9133 0.6328 0.241 Uiso 1 1 calc R
H57B H 0.7488 0.9196 0.5200 0.241 Uiso 1 1 calc R
H57C H 0.7825 0.9086 0.5945 0.241 Uiso 1 1 calc R
C58 C 0.7516(3) 0.8455(2) 0.6596(5) 0.160 Uani 1 1 d D
H58A H 0.7356 0.8591 0.7064 0.241 Uiso 1 1 calc R
H58B H 0.7787 0.8466 0.6802 0.241 Uiso 1 1 calc R
H58C H 0.7432 0.8196 0.6568 0.241 Uiso 1 1 calc R
C59 C 0.70550(18) 0.8555(2) 0.5294(7) 0.160 Uani 1 1 d D
H59A H 0.6883 0.8657 0.5792 0.241 Uiso 1 1 calc R
H59B H 0.7015 0.8286 0.5244 0.241 Uiso 1 1 calc R
H59C H 0.6999 0.8671 0.4664 0.241 Uiso 1 1 calc R
C60 C 0.7916(2) 0.7520(2) 0.3445(6) 0.146 Uani 1 1 d DU
H60A H 0.8068 0.7439 0.2909 0.175 Uiso 1 1 calc R
C61 C 0.78070(14) 0.68903(13) 0.3569(4) 0.1486(11) Uani 1 1 d D
H61A H 0.8008 0.6864 0.4087 0.178 Uiso 1 1 calc R
C62 C 0.80927(17) 0.67677(11) 0.2815(4) 0.1486(11) Uani 1 1 d D
H62A H 0.8348 0.6872 0.2986 0.178 Uiso 1 1 calc R
H62B H 0.8016 0.6876 0.2180 0.178 Uiso 1 1 calc R
C63 C 0.81360(16) 0.63532(10) 0.2688(5) 0.1486(11) Uani 1 1 d D
H63A H 0.8190 0.6309 0.1988 0.178 Uiso 1 1 calc R
H63B H 0.8371 0.6279 0.3049 0.178 Uiso 1 1 calc R
C64 C 0.78247(15) 0.60902(15) 0.2976(3) 0.1486(11) Uani 1 1 d D
H64A H 0.7935 0.5838 0.3051 0.178 Uiso 1 1 calc R
H64B H 0.7627 0.6081 0.2456 0.178 Uiso 1 1 calc R
C65 C 0.7636(2) 0.62076(12) 0.3928(4) 0.1486(11) Uani 1 1 d D
H65A H 0.7386 0.6077 0.3983 0.178 Uiso 1 1 calc R
H65B H 0.7801 0.6120 0.4471 0.178 Uiso 1 1 calc R
C66 C 0.75641(17) 0.66156(11) 0.4073(4) 0.1486(11) Uani 1 1 d D
H66A H 0.7354 0.6626 0.3572 0.178 Uiso 1 1 calc R
C67 C 0.71532(14) 0.65524(14) 0.5330(3) 0.057 Uani 1 1 d .
H67A H 0.7190 0.6295 0.5223 0.069 Uiso 1 1 calc R
C75 C 0.70009(19) 0.7668(2) 0.8057(7) 0.149 Uiso 1 1 d D
H75A H 0.6986 0.7918 0.8331 0.224 Uiso 1 1 calc R
H75B H 0.7172 0.7669 0.7487 0.224 Uiso 1 1 calc R
H75C H 0.7104 0.7497 0.8549 0.224 Uiso 1 1 calc R
C76 C 0.6435(2) 0.7831(2) 0.7028(6) 0.149 Uiso 1 1 d D
H76A H 0.6448 0.8079 0.7324 0.224 Uiso 1 1 calc R
H76B H 0.6166 0.7771 0.6878 0.224 Uiso 1 1 calc R
H76C H 0.6588 0.7829 0.6426 0.224 Uiso 1 1 calc R
C2 C 1.05834(8) 0.93340(8) -0.1439(2) 0.118(3) Uani 1 1 d G
C3 C 1.07227(11) 0.90396(9) -0.0849(2) 0.087(2) Uani 1 1 d G
H3A H 1.0639 0.9018 -0.0193 0.104 Uiso 1 1 calc R
C4 C 1.09866(14) 0.87783(11) -0.1241(3) 0.142(3) Uani 1 1 d G
H4A H 1.1080 0.8581 -0.0846 0.171 Uiso 1 1 calc R
C5 C 1.11113(15) 0.88113(13) -0.2222(4) 0.164(3) Uani 1 1 d G
C6 C 1.09720(14) 0.91056(13) -0.2812(3) 0.116(2) Uani 1 1 d GU
H6A H 1.1055 0.9128 -0.3469 0.139 Uiso 1 1 calc R
C7 C 1.07081(11) 0.93670(10) -0.2420(2) 0.0874(13) Uani 1 1 d GU
H7A H 1.0615 0.9564 -0.2815 0.105 Uiso 1 1 calc R
C26 C 1.29177(7) 0.70800(7) -0.62849(15) 0.0681(13) Uani 1 1 d GU
C27 C 1.26915(9) 0.69355(8) -0.5511(2) 0.104(2) Uani 1 1 d GU
C28 C 1.27239(12) 0.65560(8) -0.5249(2) 0.086(2) Uani 1 1 d GD
C29 C 1.29824(12) 0.63212(7) -0.5761(2) 0.100(2) Uani 1 1 d G
H29A H 1.3004 0.6067 -0.5586 0.120 Uiso 1 1 calc R
C30 C 1.32085(11) 0.64657(8) -0.6535(3) 0.0697(17) Uani 1 1 d G
C31 C 1.31762(9) 0.68451(8) -0.6797(2) 0.0597(16) Uani 1 1 d G
H31A H 1.3328 0.6942 -0.7315 0.072 Uiso 1 1 calc R
C36 C 1.34832(5) 0.62019(5) -0.71835(12) 0.0562(13) Uani 1 1 d GU
C37 C 1.36854(6) 0.59024(5) -0.67481(14) 0.0613(15) Uani 1 1 d G
H37A H 1.3665 0.5860 -0.6067 0.074 Uiso 1 1 calc R
C38 C 1.39182(8) 0.56665(6) -0.73305(19) 0.0392(9) Uani 1 1 d GU
H38A H 1.4054 0.5466 -0.7039 0.047 Uiso 1 1 calc R
C39 C 1.39489(8) 0.57300(7) -0.83484(19) 0.0364(10) Uani 1 1 d GU
C40 C 1.37467(9) 0.60294(7) -0.87839(14) 0.0464(13) Uani 1 1 d G
H40A H 1.3767 0.6072 -0.9465 0.056 Uiso 1 1 calc R
C41 C 1.35139(7) 0.62653(6) -0.82015(12) 0.0638(16) Uani 1 1 d G
H41A H 1.3379 0.6466 -0.8493 0.077 Uiso 1 1 calc R
C44 C 0.89440(9) 0.92638(8) 0.1704(2) 0.102(2) Uani 1 1 d G
C45 C 0.87542(11) 0.89618(9) 0.1245(2) 0.119(3) Uani 1 1 d G
H45A H 0.8788 0.8920 0.0568 0.143 Uiso 1 1 calc R
C46 C 0.85143(14) 0.87228(11) 0.1800(3) 0.134(3) Uani 1 1 d G
H46A H 0.8387 0.8521 0.1494 0.160 Uiso 1 1 calc R
C47 C 0.84642(15) 0.87858(13) 0.2814(3) 0.118(3) Uani 1 1 d G
C48 C 0.86539(14) 0.90878(13) 0.3272(2) 0.121(2) Uani 1 1 d G
H48A H 0.8620 0.9130 0.3950 0.146 Uiso 1 1 calc R
C49 C 0.88938(11) 0.93269(10) 0.2717(2) 0.172(3) Uani 1 1 d G
H49A H 0.9021 0.9529 0.3023 0.206 Uiso 1 1 calc R
C50 C 0.81977(8) 0.85476(8) 0.3431(2) 0.120(3) Uani 1 1 d G
C51 C 0.79724(10) 0.86896(9) 0.4209(2) 0.101(2) Uani 1 1 d G
H51A H 0.7990 0.8944 0.4381 0.121 Uiso 1 1 calc R
C52 C 0.77205(12) 0.84513(12) 0.4731(3) 0.0850(16) Uani 1 1 d GDU
C53 C 0.76939(13) 0.80709(12) 0.4475(3) 0.096(2) Uani 1 1 d G
C54 C 0.79192(13) 0.79289(9) 0.3696(3) 0.0881(17) Uani 1 1 d GU
C55 C 0.81711(11) 0.81672(8) 0.3174(2) 0.160 Uani 1 1 d G
H55A H 0.8322 0.8072 0.2653 0.192 Uiso 1 1 calc R
C68 C 0.68679(7) 0.66896(6) 0.61433(15) 0.0554(13) Uani 1 1 d GU
C69 C 0.68411(9) 0.70567(6) 0.65097(19) 0.0825(19) Uani 1 1 d G
C70 C 0.65853(11) 0.71379(8) 0.7289(2) 0.0785(17) Uani 1 1 d GD
C71 C 0.63563(11) 0.68519(11) 0.7701(2) 0.113(2) Uani 1 1 d G
H71A H 0.6185 0.6906 0.8222 0.135 Uiso 1 1 calc R
C72 C 0.63831(10) 0.64848(10) 0.7335(2) 0.0844(19) Uani 1 1 d G
C73 C 0.66389(9) 0.64037(7) 0.65558(19) 0.0733(16) Uani 1 1 d GU
H73A H 0.6657 0.6158 0.6311 0.088 Uiso 1 1 calc R
C77 C 0.6306(2) 0.7578(2) 0.8611(5) 0.149 Uiso 1 1 d D
H77A H 0.6322 0.7828 0.8886 0.224 Uiso 1 1 calc R
H77B H 0.6369 0.7395 0.9116 0.224 Uiso 1 1 calc R
H77C H 0.6044 0.7533 0.8369 0.224 Uiso 1 1 calc R
C74 C 0.65997(15) 0.75406(14) 0.7751(4) 0.100 Uiso 1 1 d D
C84 C 0.53023(14) 0.53794(10) 0.8892(3) 0.044 Uani 1 1 d .
C78 C 0.61171(6) 0.61768(5) 0.77444(15) 0.0534(13) Uani 1 1 d GU
C79 C 0.59794(7) 0.58856(6) 0.71417(16) 0.0609(13) Uani 1 1 d GU
H79A H 0.6067 0.5865 0.6488 0.073 Uiso 1 1 calc R
C80 C 0.57106(8) 0.56251(7) 0.7516(2) 0.0563(12) Uani 1 1 d GU
H80A H 0.5618 0.5430 0.7112 0.068 Uiso 1 1 calc R
C81 C 0.55796(9) 0.56557(8) 0.8492(2) 0.0443(12) Uani 1 1 d GU
C82 C 0.57173(9) 0.59468(8) 0.90951(19) 0.117(2) Uani 1 1 d G
H82A H 0.5630 0.5967 0.9749 0.140 Uiso 1 1 calc R
C83 C 0.59861(8) 0.62074(6) 0.87212(15) 0.0922(19) Uani 1 1 d G
H83A H 0.6078 0.6402 0.9124 0.111 Uiso 1 1 calc R
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'
Cd Cd 0.1185 4.6533 '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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O1 Cd1 O1 101.1(3) 3_575 .
O1 Cd1 O8 106.22(16) 3_575 .
O1 Cd1 O8 95.82(17) . .
O1 Cd1 O8 95.82(17) 3_575 3_575
O1 Cd1 O8 106.22(16) . 3_575
O8 Cd1 O8 145.1(2) . 3_575
O1 Cd1 O7 91.00(17) 3_575 3_575
O1 Cd1 O7 156.79(16) . 3_575
O8 Cd1 O7 99.75(17) . 3_575
O8 Cd1 O7 52.35(17) 3_575 3_575
O1 Cd1 O7 156.79(16) 3_575 .
O1 Cd1 O7 91.00(17) . .
O8 Cd1 O7 52.35(17) . .
O8 Cd1 O7 99.75(17) 3_575 .
O7 Cd1 O7 85.1(2) 3_575 .
O1 Cd1 C43 93.04(19) 3_575 3_575
O1 Cd1 C43 130.98(16) . 3_575
O8 Cd1 C43 124.87(19) . 3_575
O8 Cd1 C43 25.06(17) 3_575 3_575
O7 Cd1 C43 27.32(17) 3_575 3_575
O7 Cd1 C43 93.83(19) . 3_575
O1 Cd1 C43 130.98(16) 3_575 .
O1 Cd1 C43 93.04(19) . .
O8 Cd1 C43 25.06(17) . .
O8 Cd1 C43 124.87(19) 3_575 .
O7 Cd1 C43 93.83(19) 3_575 .
O7 Cd1 C43 27.32(17) . .
C43 Cd1 C43 112.2(3) 3_575 .
O2 Cd2 O2 94.3(3) 2_775 3_575
O2 Cd2 O16 169.2(2) 2_775 .
O2 Cd2 O16 91.3(2) 3_575 .
O2 Cd2 O16 91.3(2) 2_775 4_755
O2 Cd2 O16 169.2(2) 3_575 4_755
O16 Cd2 O16 84.7(3) . 4_755
O2 Cd2 O8 83.80(19) 2_775 4_755
O2 Cd2 O8 86.37(19) 3_575 4_755
O16 Cd2 O8 105.8(2) . 4_755
O16 Cd2 O8 85.1(2) 4_755 4_755
O2 Cd2 O8 86.37(19) 2_775 .
O2 Cd2 O8 83.80(19) 3_575 .
O16 Cd2 O8 85.1(2) . .
O16 Cd2 O8 105.8(2) 4_755 .
O8 Cd2 O8 165.5(3) 4_755 .
O11 Cd3 O11 103.64(12) 1_653 3_665
O11 Cd3 O4 108.33(8) 1_653 3_563
O11 Cd3 O4 93.97(8) 3_665 3_563
O11 Cd3 O4 93.97(8) 1_653 .
O11 Cd3 O4 108.33(8) 3_665 .
O4 Cd3 O4 143.84(9) 3_563 .
O11 Cd3 O3 163.72(8) 1_653 3_563
O11 Cd3 O3 84.55(8) 3_665 3_563
O4 Cd3 O3 56.49(6) 3_563 3_563
O4 Cd3 O3 96.76(7) . 3_563
O11 Cd3 O3 84.55(8) 1_653 .
O11 Cd3 O3 163.72(8) 3_665 .
O4 Cd3 O3 96.76(7) 3_563 .
O4 Cd3 O3 56.49(6) . .
O3 Cd3 O3 91.20(10) 3_563 .
O11 Cd3 C42 136.07(11) 1_653 3_563
O11 Cd3 C42 90.92(12) 3_665 3_563
O4 Cd3 C42 28.35(10) 3_563 3_563
O4 Cd3 C42 120.69(10) . 3_563
O3 Cd3 C42 28.25(10) 3_563 3_563
O3 Cd3 C42 92.73(11) . 3_563
O11 Cd3 C42 90.92(12) 1_653 .
O11 Cd3 C42 136.07(11) 3_665 .
O4 Cd3 C42 120.69(10) 3_563 .
O4 Cd3 C42 28.35(10) . .
O3 Cd3 C42 92.73(11) 3_563 .
O3 Cd3 C42 28.25(10) . .
C42 Cd3 C42 106.90(19) 3_563 .
O12 Cd4 O12 96.13(14) 3_665 2_763
O12 Cd4 O15 169.11(11) 3_665 .
O12 Cd4 O15 88.71(10) 2_763 .
O12 Cd4 O15 88.71(10) 3_665 4_853
O12 Cd4 O15 169.11(11) 2_763 4_853
O15 Cd4 O15 88.25(13) . 4_853
O12 Cd4 O4 82.28(9) 3_665 .
O12 Cd4 O4 85.02(9) 2_763 .
O15 Cd4 O4 107.93(9) . .
O15 Cd4 O4 85.98(9) 4_853 .
O12 Cd4 O4 85.02(9) 3_665 4_853
O12 Cd4 O4 82.28(9) 2_763 4_853
O15 Cd4 O4 85.98(9) . 4_853
O15 Cd4 O4 107.93(9) 4_853 4_853
O4 Cd4 O4 160.94(9) . 4_853
O14 V1 N3 95.0(2) . .
O14 V1 O10 89.0(2) . .
N3 V1 O10 173.23(19) . .
O14 V1 O9 89.4(2) . .
N3 V1 O9 90.31(19) . .
O10 V1 O9 95.21(18) . .
O14 V1 N4 95.7(2) . .
N3 V1 N4 83.18(19) . .
O10 V1 N4 90.99(17) . .
O9 V1 N4 172.0(2) . .
O6 Cu1 O13 105.15(17) . .
O6 Cu1 N2 157.77(18) . .
O13 Cu1 N2 96.85(19) . .
O6 Cu1 O5 87.64(16) . .
O13 Cu1 O5 101.57(19) . .
N2 Cu1 O5 91.02(18) . .
O6 Cu1 N1 91.54(17) . .
O13 Cu1 N1 101.8(2) . .
N2 Cu1 N1 80.78(19) . .
O5 Cu1 N1 156.0(2) . .
C1 O1 Cd1 115.5(5) . .
C1 O2 Cd2 154.6(5) . 2_774
C42 O3 Cd3 87.5(2) . .
C42 O4 Cd4 137.0(2) . .
C42 O4 Cd3 91.2(2) . .
Cd4 O4 Cd3 108.96(8) . .
C11 O5 Cu1 122.2(4) . .
C27 O6 Cu1 125.9(2) . .
C43 O7 Cd1 91.1(4) . .
C53 O9 V1 134.4(4) . .
C43 O8 Cd2 137.2(5) . .
C43 O8 Cd1 96.5(4) . .
Cd2 O8 Cd1 109.0(2) . .
C69 O10 V1 135.6(3) . .
C84 O11 Cd3 107.4(2) . 1_457
C84 O12 Cd4 151.4(3) . 2_766
C25 N1 C24 126.4(6) . .
C25 N1 Cu1 120.5(5) . .
C24 N1 Cu1 111.3(4) . .
C18 N2 C19 121.0(5) . .
C18 N2 Cu1 120.2(4) . .
C19 N2 Cu1 118.8(3) . .
C60 N3 C61 109.4(5) . .
C60 N3 V1 131.1(5) . .
C61 N3 V1 119.5(3) . .
C67 N4 C66 113.8(4) . .
C67 N4 V1 130.7(4) . .
C66 N4 V1 115.3(3) . .
O1 C1 O2 117.5(7) . .
O1 C1 C2 115.4(6) . .
O2 C1 C2 127.1(7) . .
C13 C8 C5 126.0(7) . .
C13 C8 C9 112.0(7) . .
C5 C8 C9 121.9(6) . .
C10 C9 C8 123.9(7) . .
C10 C9 H9A 118.1 . .
C8 C9 H9A 118.1 . .
C9 C10 C11 116.5(6) . .
C9 C10 C14 114.5(6) . .
C11 C10 C14 127.4(6) . .
C10 C11 O5 113.1(6) . .
C10 C11 C12 122.2(7) . .
O5 C11 C12 122.8(6) . .
C18 C12 C13 124.4(8) . .
C18 C12 C11 120.0(7) . .
C13 C12 C11 114.9(7) . .
C8 C13 C12 128.5(8) . .
C8 C13 H13B 115.7 . .
C12 C13 H13B 115.7 . .
C15 C14 C17 105.0(5) . .
C15 C14 C16 113.2(6) . .
C17 C14 C16 104.0(6) . .
C15 C14 C10 115.4(6) . .
C17 C14 C10 110.4(6) . .
C16 C14 C10 108.4(5) . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C15 H15D 109.5 . .
H15B C15 H15D 109.5 . .
H15C C15 H15D 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C16 H16D 109.5 . .
H16B C16 H16D 109.5 . .
H16C C16 H16D 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C18 N2 133.1(7) . .
C12 C18 H18A 113.4 . .
N2 C18 H18A 113.4 . .
C24 C19 C20 132.6(5) . .
C24 C19 N2 105.0(4) . .
C20 C19 N2 120.3(5) . .
C24 C19 H19A 94.7 . .
C20 C19 H19A 94.7 . .
N2 C19 H19A 94.7 . .
C21 C20 C19 107.5(5) . .
C21 C20 H20A 110.2 . .
C19 C20 H20A 110.2 . .
C21 C20 H20B 110.2 . .
C19 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
C22 C21 C20 121.9(5) . .
C22 C21 H21A 106.8 . .
C20 C21 H21A 106.8 . .
C22 C21 H21B 106.9 . .
C20 C21 H21B 106.9 . .
H21A C21 H21B 106.7 . .
C21 C22 C23 122.8(6) . .
C21 C22 H22A 106.6 . .
C23 C22 H22A 106.6 . .
C21 C22 H22B 106.6 . .
C23 C22 H22B 106.6 . .
H22A C22 H22B 106.6 . .
C24 C23 C22 116.5(5) . .
C24 C23 H23A 108.2 . .
C22 C23 H23A 108.2 . .
C24 C23 H23B 108.2 . .
C22 C23 H23B 108.2 . .
H23A C23 H23B 107.3 . .
N1 C24 C19 122.3(5) . .
N1 C24 C23 121.9(5) . .
C19 C24 C23 113.2(5) . .
N1 C24 H24A 95.4 . .
C19 C24 H24A 95.4 . .
C23 C24 H24A 95.4 . .
N1 C25 C26 128.9(6) . .
N1 C25 H25A 115.5 . .
C26 C25 H25A 115.5 . .
C34 C32 C28 110.0(4) . .
C34 C32 C33 108.7(5) . .
C28 C32 C33 112.3(4) . .
C34 C32 C35 101.8(5) . .
C28 C32 C35 114.6(4) . .
C33 C32 C35 108.8(5) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O3 C42 O4 124.3(4) . .
O3 C42 C39 116.6(3) . .
O4 C42 C39 118.5(3) . .
O3 C42 Cd3 64.2(2) . .
O4 C42 Cd3 60.42(19) . .
C39 C42 Cd3 177.9(3) . .
O8 C43 O7 119.9(6) . .
O8 C43 C44 124.2(5) . .
O7 C43 C44 115.5(6) . .
O8 C43 Cd1 58.4(4) . .
O7 C43 Cd1 61.6(3) . .
C44 C43 Cd1 175.7(4) . .
C59 C56 C58 104.1(6) . .
C59 C56 C57 112.6(6) . .
C58 C56 C57 102.9(6) . .
C59 C56 C52 104.4(5) . .
C58 C56 C52 116.4(5) . .
C57 C56 C52 116.1(5) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N3 C60 C54 123.4(7) . .
N3 C60 H60A 118.3 . .
C54 C60 H60A 118.3 . .
C66 C61 N3 109.2(4) . .
C66 C61 C62 120.2(4) . .
N3 C61 C62 130.6(4) . .
C66 C61 H61A 90.1 . .
N3 C61 H61A 90.1 . .
C62 C61 H61A 90.1 . .
C61 C62 C63 115.9(4) . .
C61 C62 H62A 108.3 . .
C63 C62 H62A 108.3 . .
C61 C62 H62B 108.3 . .
C63 C62 H62B 108.3 . .
H62A C62 H62B 107.4 . .
C64 C63 C62 121.8(5) . .
C64 C63 H63A 106.9 . .
C62 C63 H63A 106.9 . .
C64 C63 H63B 106.9 . .
C62 C63 H63B 106.9 . .
H63A C63 H63B 106.7 . .
C63 C64 C65 111.2(5) . .
C63 C64 H64A 109.4 . .
C65 C64 H64A 109.4 . .
C63 C64 H64B 109.4 . .
C65 C64 H64B 109.4 . .
H64A C64 H64B 108.0 . .
C66 C65 C64 117.2(4) . .
C66 C65 H65A 108.0 . .
C64 C65 H65A 108.0 . .
C66 C65 H65B 108.0 . .
C64 C65 H65B 108.0 . .
H65A C65 H65B 107.2 . .
N4 C66 C61 112.6(4) . .
N4 C66 C65 126.0(4) . .
C61 C66 C65 120.0(5) . .
N4 C66 H66A 93.9 . .
C61 C66 H66A 93.9 . .
C65 C66 H66A 93.9 . .
N4 C67 C68 119.7(4) . .
N4 C67 H67A 120.2 . .
C68 C67 H67A 120.2 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C74 C76 H76A 109.5 . .
C74 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C74 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C3 C2 C7 120.0 . .
C3 C2 C1 127.6(4) . .
C7 C2 C1 112.4(3) . .
C4 C3 C2 120.0 . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 119.1(4) . .
C4 C5 C8 120.8(4) . .
C5 C6 C7 120.0 . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C25 C26 C27 125.1(3) . .
C25 C26 C31 114.1(3) . .
C27 C26 C31 120.0 . .
O6 C27 C26 124.6(2) . .
O6 C27 C28 114.9(2) . .
C26 C27 C28 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 C32 117.0(3) . .
C27 C28 C32 122.9(3) . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C36 118.39(18) . .
C29 C30 C36 121.47(18) . .
C30 C31 C26 120.0 . .
C30 C31 H31A 120.0 . .
C26 C31 H31A 120.0 . .
C37 C36 C41 120.0 . .
C37 C36 C30 120.52(15) . .
C41 C36 C30 119.46(15) . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 C42 118.0(2) . .
C40 C39 C42 122.0(2) . .
C41 C40 C39 120.0 . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 H41A 120.0 . .
C36 C41 H41A 120.0 . .
C45 C44 C49 120.0 . .
C45 C44 C43 120.7(3) . .
C49 C44 C43 119.2(3) . .
C46 C45 C44 120.0 . .
C46 C45 H45A 120.0 . .
C44 C45 H45A 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46A 120.0 . .
C47 C46 H46A 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 C50 122.0(3) . .
C48 C47 C50 118.0(3) . .
C49 C48 C47 120.0 . .
C49 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 H49A 120.0 . .
C44 C49 H49A 120.0 . .
C51 C50 C55 120.0 . .
C51 C50 C47 123.4(3) . .
C55 C50 C47 116.6(3) . .
C52 C51 C50 120.0 . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C56 116.9(3) . .
C53 C52 C56 123.1(3) . .
O9 C53 C54 119.2(3) . .
O9 C53 C52 120.5(3) . .
C54 C53 C52 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 C60 118.6(4) . .
C53 C54 C60 121.3(4) . .
C54 C55 C50 120.0 . .
C54 C55 H55A 120.0 . .
C50 C55 H55A 120.0 . .
C69 C68 C73 120.0 . .
C69 C68 C67 125.9(2) . .
C73 C68 C67 114.0(2) . .
O10 C69 C70 123.7(2) . .
O10 C69 C68 116.1(2) . .
C70 C69 C68 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 C74 118.1(3) . .
C71 C70 C74 121.6(3) . .
C72 C71 C70 120.0 . .
C72 C71 H71A 120.0 . .
C70 C71 H71A 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 C78 119.8(2) . .
C71 C72 C78 120.1(2) . .
C72 C73 C68 120.0 . .
C72 C73 H73A 120.0 . .
C68 C73 H73A 120.0 . .
C74 C77 H77A 109.5 . .
C74 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C74 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C74 C76 107.9(6) . .
C75 C74 C77 111.1(5) . .
C76 C74 C77 100.7(5) . .
C75 C74 C70 114.5(5) . .
C76 C74 C70 110.6(5) . .
C77 C74 C70 111.1(5) . .
O12 C84 O11 121.9(4) . .
O12 C84 C81 120.5(4) . .
O11 C84 C81 117.6(3) . .
C79 C78 C83 120.0 . .
C79 C78 C72 121.29(16) . .
C83 C78 C72 118.51(16) . .
C78 C79 C80 120.0 . .
C78 C79 H79A 120.0 . .
C80 C79 H79A 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 H80A 120.0 . .
C81 C80 H80A 120.0 . .
C82 C81 C80 120.0 . .
C82 C81 C84 119.8(2) . .
C80 C81 C84 120.2(2) . .
C81 C82 C83 120.0 . .
C81 C82 H82A 120.0 . .
C83 C82 H82A 120.0 . .
C82 C83 C78 120.0 . .
C82 C83 H83A 120.0 . .
C78 C83 H83A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.180(5) 3_575
Cd1 O1 2.180(5) .
Cd1 O8 2.336(5) .
Cd1 O8 2.336(5) 3_575
Cd1 O7 2.397(5) 3_575
Cd1 O7 2.397(5) .
Cd1 C43 2.724(6) 3_575
Cd1 C43 2.724(6) .
Cd2 O2 2.131(6) 2_775
Cd2 O2 2.131(6) 3_575
Cd2 O16 2.258(6) .
Cd2 O16 2.258(6) 4_755
Cd2 O8 2.304(5) 4_755
Cd2 O8 2.304(5) .
Cd3 O11 2.256(2) 1_653
Cd3 O11 2.256(2) 3_665
Cd3 O4 2.3232(18) 3_563
Cd3 O4 2.3232(18) .
Cd3 O3 2.407(2) 3_563
Cd3 O3 2.407(2) .
Cd3 C42 2.671(4) 3_563
Cd3 C42 2.671(4) .
Cd4 O12 2.265(3) 3_665
Cd4 O12 2.265(3) 2_763
Cd4 O15 2.275(3) .
Cd4 O15 2.275(3) 4_853
Cd4 O4 2.3133(18) .
Cd4 O4 2.3133(18) 4_853
V1 O14 1.327(4) .
V1 N3 1.804(5) .
V1 O10 1.816(4) .
V1 O9 1.853(4) .
V1 N4 1.915(4) .
Cu1 O6 1.915(4) .
Cu1 O13 1.974(5) .
Cu1 N2 1.980(6) .
Cu1 O5 1.982(4) .
Cu1 N1 2.105(6) .
O1 C1 1.260(9) .
O2 C1 1.287(10) .
O2 Cd2 2.131(6) 2_774
O3 C42 1.265(4) .
O4 C42 1.268(5) .
O5 C11 1.431(9) .
O6 C27 1.310(4) .
O7 C43 1.250(7) .
O9 C53 1.337(5) .
O8 C43 1.161(9) .
O10 C69 1.314(5) .
O11 C84 1.317(5) .
O11 Cd3 2.256(2) 1_457
O12 C84 1.236(4) .
O12 Cd4 2.265(3) 2_766
N1 C25 1.239(8) .
N1 C24 1.401(8) .
N2 C18 1.411(8) .
N2 C19 1.573(8) .
N3 C60 1.310(8) .
N3 C61 1.458(6) .
N4 C67 1.204(6) .
N4 C66 1.421(7) .
C1 C2 1.473(9) .
C8 C13 1.330(10) .
C8 C5 1.450(8) .
C8 C9 1.554(11) .
C9 C10 1.309(10) .
C9 H9A 0.9300 .
C10 C11 1.393(10) .
C10 C14 1.511(8) .
C11 C12 1.462(11) .
C12 C18 1.284(10) .
C12 C13 1.357(11) .
C13 H13B 0.9300 .
C14 C15 1.495(8) .
C14 C17 1.508(8) .
C14 C16 1.509(9) .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15 H15D 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C16 H16D 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9300 .
C19 C24 1.457(7) .
C19 C20 1.484(5) .
C19 H19A 0.9800 .
C20 C21 1.484(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.475(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.496(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.481(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9800 .
C25 C26 1.314(7) .
C25 H25A 0.9300 .
C32 C34 1.518(7) .
C32 C28 1.529(5) .
C32 C33 1.537(7) .
C32 C35 1.568(7) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C42 C39 1.525(5) .
C43 C44 1.530(7) .
C56 C59 1.501(8) .
C56 C58 1.510(8) .
C56 C57 1.524(8) .
C56 C52 1.548(6) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 C54 1.483(8) .
C60 H60A 0.9300 .
C61 C66 1.442(6) .
C61 C62 1.469(6) .
C61 H61A 0.9800 .
C62 C63 1.481(5) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.459(6) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.489(6) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.475(5) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 H66A 0.9800 .
C67 C68 1.539(5) .
C67 H67A 0.9300 .
C75 C74 1.492(8) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 C74 1.519(8) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9300 .
C4 C5 1.3900 .
C4 H4A 0.9300 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C29 H29A 0.9300 .
C30 C31 1.3900 .
C30 C36 1.580(3) .
C31 H31A 0.9300 .
C36 C37 1.3900 .
C36 C41 1.3900 .
C37 C38 1.3900 .
C37 H37A 0.9300 .
C38 C39 1.3900 .
C38 H38A 0.9300 .
C39 C40 1.3900 .
C40 C41 1.3900 .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C45 H45A 0.9300 .
C46 C47 1.3900 .
C46 H46A 0.9300 .
C47 C48 1.3900 .
C47 C50 1.488(4) .
C48 C49 1.3900 .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 C51 1.3900 .
C50 C55 1.3900 .
C51 C52 1.3900 .
C51 H51A 0.9300 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 H55A 0.9300 .
C68 C69 1.3900 .
C68 C73 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C70 C74 1.553(6) .
C71 C72 1.3900 .
C71 H71A 0.9300 .
C72 C73 1.3900 .
C72 C78 1.517(3) .
C73 H73A 0.9300 .
C77 C74 1.531(8) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C84 C81 1.459(4) .
C78 C79 1.3900 .
C78 C83 1.3900 .
C79 C80 1.3900 .
C79 H79A 0.9300 .
C80 C81 1.3900 .
C80 H80A 0.9300 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C82 H82A 0.9300 .
C83 H83A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Cd1 O1 C1 -61.7(5) 3_575
O8 Cd1 O1 C1 -169.5(5) .
O8 Cd1 O1 C1 37.8(5) 3_575
O7 Cd1 O1 C1 58.5(7) 3_575
O7 Cd1 O1 C1 138.3(5) .
C43 Cd1 O1 C1 42.3(6) 3_575
C43 Cd1 O1 C1 165.5(5) .
O11 Cd3 O3 C42 -102.2(2) 1_653
O11 Cd3 O3 C42 19.0(4) 3_665
O4 Cd3 O3 C42 149.9(2) 3_563
O4 Cd3 O3 C42 -3.8(2) .
O3 Cd3 O3 C42 93.5(2) 3_563
C42 Cd3 O3 C42 121.8(2) 3_563
O12 Cd4 O4 C42 -133.4(3) 3_665
O12 Cd4 O4 C42 129.7(3) 2_763
O15 Cd4 O4 C42 42.7(3) .
O15 Cd4 O4 C42 -44.1(3) 4_853
O4 Cd4 O4 C42 178.0(3) 4_853
O12 Cd4 O4 Cd3 -19.69(9) 3_665
O12 Cd4 O4 Cd3 -116.58(10) 2_763
O15 Cd4 O4 Cd3 156.41(9) .
O15 Cd4 O4 Cd3 69.55(9) 4_853
O4 Cd4 O4 Cd3 -68.30(6) 4_853
O11 Cd3 O4 C42 84.6(2) 1_653
O11 Cd3 O4 C42 -169.7(2) 3_665
O4 Cd3 O4 C42 -44.4(2) 3_563
O3 Cd3 O4 C42 -83.2(2) 3_563
O3 Cd3 O4 C42 3.8(2) .
C42 Cd3 O4 C42 -67.2(3) 3_563
O11 Cd3 O4 Cd4 -56.79(9) 1_653
O11 Cd3 O4 Cd4 48.99(10) 3_665
O4 Cd3 O4 Cd4 174.22(8) 3_563
O3 Cd3 O4 Cd4 135.47(8) 3_563
O3 Cd3 O4 Cd4 -137.58(11) .
C42 Cd3 O4 Cd4 151.49(12) 3_563
C42 Cd3 O4 Cd4 -141.4(3) .
O6 Cu1 O5 C11 -168.6(5) .
O13 Cu1 O5 C11 -63.6(5) .
N2 Cu1 O5 C11 33.6(5) .
N1 Cu1 O5 C11 102.9(6) .
O13 Cu1 O6 C27 103.6(3) .
N2 Cu1 O6 C27 -68.1(6) .
O5 Cu1 O6 C27 -155.0(3) .
N1 Cu1 O6 C27 0.9(4) .
O1 Cd1 O7 C43 -27.2(7) 3_575
O1 Cd1 O7 C43 94.7(4) .
O8 Cd1 O7 C43 -1.9(4) .
O8 Cd1 O7 C43 -158.7(4) 3_575
O7 Cd1 O7 C43 -108.2(4) 3_575
C43 Cd1 O7 C43 -134.1(4) 3_575
O14 V1 O9 C53 -87.6(5) .
N3 V1 O9 C53 7.3(5) .
O10 V1 O9 C53 -176.6(5) .
N4 V1 O9 C53 42.8(17) .
O2 Cd2 O8 C43 -124.6(7) 2_775
O2 Cd2 O8 C43 140.7(7) 3_575
O16 Cd2 O8 C43 48.8(7) .
O16 Cd2 O8 C43 -34.3(7) 4_755
O8 Cd2 O8 C43 -171.8(7) 4_755
O2 Cd2 O8 Cd1 112.1(2) 2_775
O2 Cd2 O8 Cd1 17.4(2) 3_575
O16 Cd2 O8 Cd1 -74.5(2) .
O16 Cd2 O8 Cd1 -157.6(2) 4_755
O8 Cd2 O8 Cd1 64.84(19) 4_755
O1 Cd1 O8 C43 171.9(5) 3_575
O1 Cd1 O8 C43 -84.7(5) .
O8 Cd1 O8 C43 44.9(4) 3_575
O7 Cd1 O8 C43 78.0(5) 3_575
O7 Cd1 O8 C43 2.0(4) .
C43 Cd1 O8 C43 66.3(6) 3_575
O1 Cd1 O8 Cd2 -42.9(3) 3_575
O1 Cd1 O8 Cd2 60.4(2) .
O8 Cd1 O8 Cd2 -170.0(2) 3_575
O7 Cd1 O8 Cd2 -136.9(2) 3_575
O7 Cd1 O8 Cd2 147.2(3) .
C43 Cd1 O8 Cd2 -148.6(2) 3_575
C43 Cd1 O8 Cd2 145.1(6) .
O14 V1 O10 C69 92.7(5) .
N3 V1 O10 C69 -34(2) .
O9 V1 O10 C69 -178.0(5) .
N4 V1 O10 C69 -3.0(5) .
O6 Cu1 N1 C25 -4.2(6) .
O13 Cu1 N1 C25 -110.0(6) .
N2 Cu1 N1 C25 154.8(6) .
O5 Cu1 N1 C25 83.4(7) .
O6 Cu1 N1 C24 -169.6(4) .
O13 Cu1 N1 C24 84.5(4) .
N2 Cu1 N1 C24 -10.6(4) .
O5 Cu1 N1 C24 -82.0(6) .
O6 Cu1 N2 C18 -106.0(6) .
O13 Cu1 N2 C18 82.1(5) .
O5 Cu1 N2 C18 -19.7(5) .
N1 Cu1 N2 C18 -177.0(5) .
O6 Cu1 N2 C19 75.9(6) .
O13 Cu1 N2 C19 -96.1(4) .
O5 Cu1 N2 C19 162.1(4) .
N1 Cu1 N2 C19 4.8(4) .
O14 V1 N3 C60 84.2(7) .
O10 V1 N3 C60 -149.9(17) .
O9 V1 N3 C60 -5.3(7) .
N4 V1 N3 C60 179.4(7) .
O14 V1 N3 C61 -98.4(4) .
O10 V1 N3 C61 28(2) .
O9 V1 N3 C61 172.2(4) .
N4 V1 N3 C61 -3.2(4) .
O14 V1 N4 C67 -90.7(5) .
N3 V1 N4 C67 174.9(6) .
O10 V1 N4 C67 -1.6(6) .
O9 V1 N4 C67 139.2(13) .
O14 V1 N4 C66 94.4(4) .
N3 V1 N4 C66 0.1(4) .
O10 V1 N4 C66 -176.5(4) .
O9 V1 N4 C66 -35.7(17) .
Cd1 O1 C1 O2 -0.3(9) .
Cd1 O1 C1 C2 178.8(4) .
Cd2 O2 C1 O1 -80.2(14) 2_774
Cd2 O2 C1 C2 100.8(12) 2_774
C13 C8 C9 C10 5.1(11) .
C5 C8 C9 C10 -178.4(7) .
C8 C9 C10 C11 -14.1(12) .
C8 C9 C10 C14 179.2(6) .
C9 C10 C11 O5 -178.0(7) .
C14 C10 C11 O5 -13.3(11) .
C9 C10 C11 C12 17.5(12) .
C14 C10 C11 C12 -177.7(7) .
Cu1 O5 C11 C10 168.3(5) .
Cu1 O5 C11 C12 -27.3(9) .
C10 C11 C12 C18 159.0(8) .
O5 C11 C12 C18 -3.9(12) .
C10 C11 C12 C13 -11.6(11) .
O5 C11 C12 C13 -174.6(7) .
C5 C8 C13 C12 -174.9(8) .
C9 C8 C13 C12 1.4(12) .
C18 C12 C13 C8 -168.3(8) .
C11 C12 C13 C8 1.8(13) .
C9 C10 C14 C15 -8.3(9) .
C11 C10 C14 C15 -173.3(7) .
C9 C10 C14 C17 -127.0(7) .
C11 C10 C14 C17 68.0(9) .
C9 C10 C14 C16 119.8(7) .
C11 C10 C14 C16 -45.2(10) .
C13 C12 C18 N2 -168.5(7) .
C11 C12 C18 N2 21.8(13) .
C19 N2 C18 C12 173.9(8) .
Cu1 N2 C18 C12 -4.3(11) .
C18 N2 C19 C24 -176.5(5) .
Cu1 N2 C19 C24 1.6(6) .
C18 N2 C19 C20 -11.0(9) .
Cu1 N2 C19 C20 167.2(4) .
C24 C19 C20 C21 -23.2(10) .
N2 C19 C20 C21 175.8(5) .
C19 C20 C21 C22 17.9(8) .
C20 C21 C22 C23 -17.4(10) .
C21 C22 C23 C24 15.4(10) .
C25 N1 C24 C19 -148.2(7) .
Cu1 N1 C24 C19 16.2(7) .
C25 N1 C24 C23 12.2(10) .
Cu1 N1 C24 C23 176.6(4) .
C20 C19 C24 N1 -174.9(7) .
N2 C19 C24 N1 -11.8(8) .
C20 C19 C24 C23 23.1(10) .
N2 C19 C24 C23 -173.8(5) .
C22 C23 C24 N1 -177.9(6) .
C22 C23 C24 C19 -15.9(8) .
C24 N1 C25 C26 179.4(6) .
Cu1 N1 C25 C26 16.3(10) .
Cd3 O3 C42 O4 7.0(4) .
Cd3 O3 C42 C39 177.9(3) .
Cd4 O4 C42 O3 112.7(4) .
Cd3 O4 C42 O3 -7.3(4) .
Cd4 O4 C42 C39 -58.0(5) .
Cd3 O4 C42 C39 -178.0(3) .
Cd4 O4 C42 Cd3 120.0(3) .
O11 Cd3 C42 O3 76.7(2) 1_653
O11 Cd3 C42 O3 -172.43(16) 3_665
O4 Cd3 C42 O3 -35.4(3) 3_563
O4 Cd3 C42 O3 173.3(4) .
O3 Cd3 C42 O3 -87.5(2) 3_563
C42 Cd3 C42 O3 -62.58(19) 3_563
O11 Cd3 C42 O4 -96.7(2) 1_653
O11 Cd3 C42 O4 14.2(3) 3_665
O4 Cd3 C42 O4 151.29(16) 3_563
O3 Cd3 C42 O4 99.2(2) 3_563
O3 Cd3 C42 O4 -173.3(4) .
C42 Cd3 C42 O4 124.1(2) 3_563
O11 Cd3 C42 C39 -38(8) 1_653
O11 Cd3 C42 C39 73(8) 3_665
O4 Cd3 C42 C39 -150(8) 3_563
O4 Cd3 C42 C39 59(8) .
O3 Cd3 C42 C39 158(8) 3_563
O3 Cd3 C42 C39 -114(8) .
C42 Cd3 C42 C39 -177(100) 3_563
Cd2 O8 C43 O7 -130.9(6) .
Cd1 O8 C43 O7 -3.6(7) .
Cd2 O8 C43 C44 56.7(10) .
Cd1 O8 C43 C44 -176.0(5) .
Cd2 O8 C43 Cd1 -127.3(7) .
Cd1 O7 C43 O8 3.5(7) .
Cd1 O7 C43 C44 176.5(4) .
O1 Cd1 C43 O8 -10.3(6) 3_575
O1 Cd1 C43 O8 97.2(5) .
O8 Cd1 C43 O8 -150.5(4) 3_575
O7 Cd1 C43 O8 -104.9(5) 3_575
O7 Cd1 C43 O8 -176.5(7) .
C43 Cd1 C43 O8 -125.8(5) 3_575
O1 Cd1 C43 O7 166.2(3) 3_575
O1 Cd1 C43 O7 -86.3(4) .
O8 Cd1 C43 O7 176.5(7) .
O8 Cd1 C43 O7 25.9(5) 3_575
O7 Cd1 C43 O7 71.5(4) 3_575
C43 Cd1 C43 O7 50.7(4) 3_575
O1 Cd1 C43 C44 118(5) 3_575
O1 Cd1 C43 C44 -135(5) .
O8 Cd1 C43 C44 128(5) .
O8 Cd1 C43 C44 -22(5) 3_575
O7 Cd1 C43 C44 23(5) 3_575
O7 Cd1 C43 C44 -48(5) .
C43 Cd1 C43 C44 2(5) 3_575
C61 N3 C60 C54 -173.9(6) .
V1 N3 C60 C54 3.7(11) .
C60 N3 C61 C66 -176.6(6) .
V1 N3 C61 C66 5.4(6) .
C60 N3 C61 C62 3.1(8) .
V1 N3 C61 C62 -174.8(5) .
C66 C61 C62 C63 -5.4(8) .
N3 C61 C62 C63 174.9(5) .
C61 C62 C63 C64 23.0(9) .
C62 C63 C64 C65 -39.9(8) .
C63 C64 C65 C66 40.4(7) .
C67 N4 C66 C61 -172.8(5) .
V1 N4 C66 C61 2.9(6) .
C67 N4 C66 C65 -6.3(9) .
V1 N4 C66 C65 169.4(5) .
N3 C61 C66 N4 -5.0(7) .
C62 C61 C66 N4 175.3(5) .
N3 C61 C66 C65 -172.4(5) .
C62 C61 C66 C65 7.9(8) .
C64 C65 C66 N4 168.1(6) .
C64 C65 C66 C61 -26.4(8) .
C66 N4 C67 C68 -176.6(4) .
V1 N4 C67 C68 8.5(7) .
O1 C1 C2 C3 -23.1(9) .
O2 C1 C2 C3 155.9(6) .
O1 C1 C2 C7 156.4(5) .
O2 C1 C2 C7 -24.6(9) .
C7 C2 C3 C4 0.0 .
C1 C2 C3 C4 179.4(5) .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C3 C4 C5 C8 -176.6(6) .
C13 C8 C5 C6 28.4(10) .
C9 C8 C5 C6 -147.6(5) .
C13 C8 C5 C4 -155.0(6) .
C9 C8 C5 C4 29.0(9) .
C4 C5 C6 C7 0.0 .
C8 C5 C6 C7 176.7(5) .
C5 C6 C7 C2 0.0 .
C3 C2 C7 C6 0.0 .
C1 C2 C7 C6 -179.5(4) .
N1 C25 C26 C27 -25.0(9) .
N1 C25 C26 C31 165.0(6) .
Cu1 O6 C27 C26 -7.9(5) .
Cu1 O6 C27 C28 -179.34(19) .
C25 C26 C27 O6 19.5(5) .
C31 C26 C27 O6 -171.0(3) .
C25 C26 C27 C28 -169.5(4) .
C31 C26 C27 C28 0.0 .
O6 C27 C28 C29 171.8(3) .
C26 C27 C28 C29 0.0 .
O6 C27 C28 C32 -11.7(3) .
C26 C27 C28 C32 176.4(4) .
C34 C32 C28 C29 -112.6(4) .
C33 C32 C28 C29 126.2(4) .
C35 C32 C28 C29 1.4(5) .
C34 C32 C28 C27 70.9(5) .
C33 C32 C28 C27 -50.4(5) .
C35 C32 C28 C27 -175.2(3) .
C27 C28 C29 C30 0.0 .
C32 C28 C29 C30 -176.6(4) .
C28 C29 C30 C31 0.0 .
C28 C29 C30 C36 -175.6(3) .
C29 C30 C31 C26 0.0 .
C36 C30 C31 C26 175.8(3) .
C25 C26 C31 C30 170.6(4) .
C27 C26 C31 C30 0.0 .
C31 C30 C36 C37 147.31(11) .
C29 C30 C36 C37 -37.0(3) .
C31 C30 C36 C41 -34.3(2) .
C29 C30 C36 C41 141.38(17) .
C41 C36 C37 C38 0.0 .
C30 C36 C37 C38 178.4(2) .
C36 C37 C38 C39 0.0 .
C37 C38 C39 C40 0.0 .
C37 C38 C39 C42 -179.1(3) .
O3 C42 C39 C38 168.8(3) .
O4 C42 C39 C38 -19.7(5) .
Cd3 C42 C39 C38 -78(8) .
O3 C42 C39 C40 -10.3(5) .
O4 C42 C39 C40 161.1(3) .
Cd3 C42 C39 C40 103(8) .
C38 C39 C40 C41 0.0 .
C42 C39 C40 C41 179.1(3) .
C39 C40 C41 C36 0.0 .
C37 C36 C41 C40 0.0 .
C30 C36 C41 C40 -178.39(19) .
O8 C43 C44 C45 -159.2(6) .
O7 C43 C44 C45 28.1(7) .
Cd1 C43 C44 C45 75(5) .
O8 C43 C44 C49 18.3(8) .
O7 C43 C44 C49 -154.4(4) .
Cd1 C43 C44 C49 -108(5) .
C49 C44 C45 C46 0.0 .
C43 C44 C45 C46 177.5(4) .
C44 C45 C46 C47 0.0 .
C45 C46 C47 C48 0.0 .
C45 C46 C47 C50 177.4(4) .
C46 C47 C48 C49 0.0 .
C50 C47 C48 C49 -177.5(4) .
C47 C48 C49 C44 0.0 .
C45 C44 C49 C48 0.0 .
C43 C44 C49 C48 -177.5(4) .
C46 C47 C50 C51 -143.8(2) .
C48 C47 C50 C51 33.7(4) .
C46 C47 C50 C55 34.2(3) .
C48 C47 C50 C55 -148.29(19) .
C55 C50 C51 C52 0.0 .
C47 C50 C51 C52 177.9(3) .
C50 C51 C52 C53 0.0 .
C50 C51 C52 C56 -179.1(4) .
C59 C56 C52 C51 121.7(4) .
C58 C56 C52 C51 -124.3(5) .
C57 C56 C52 C51 -2.9(7) .
C59 C56 C52 C53 -57.4(5) .
C58 C56 C52 C53 56.7(6) .
C57 C56 C52 C53 178.0(4) .
V1 O9 C53 C54 -7.1(6) .
V1 O9 C53 C52 179.5(3) .
C51 C52 C53 O9 173.4(4) .
C56 C52 C53 O9 -7.6(4) .
C51 C52 C53 C54 0.0 .
C56 C52 C53 C54 179.1(4) .
O9 C53 C54 C55 -173.4(4) .
C52 C53 C54 C55 0.0 .
O9 C53 C54 C60 2.7(5) .
C52 C53 C54 C60 176.1(5) .
N3 C60 C54 C55 174.9(6) .
N3 C60 C54 C53 -1.3(9) .
C53 C54 C55 C50 0.0 .
C60 C54 C55 C50 -176.2(5) .
C51 C50 C55 C54 0.0 .
C47 C50 C55 C54 -178.0(3) .
N4 C67 C68 C69 -13.2(6) .
N4 C67 C68 C73 170.3(4) .
V1 O10 C69 C70 -175.1(3) .
V1 O10 C69 C68 -0.5(6) .
C73 C68 C69 O10 -174.8(3) .
C67 C68 C69 O10 9.0(4) .
C73 C68 C69 C70 0.0 .
C67 C68 C69 C70 -176.2(3) .
O10 C69 C70 C71 174.4(3) .
C68 C69 C70 C71 0.0 .
O10 C69 C70 C74 -12.4(4) .
C68 C69 C70 C74 173.3(3) .
C69 C70 C71 C72 0.0 .
C74 C70 C71 C72 -173.0(3) .
C70 C71 C72 C73 0.0 .
C70 C71 C72 C78 -176.6(3) .
C71 C72 C73 C68 0.0 .
C78 C72 C73 C68 176.6(3) .
C69 C68 C73 C72 0.0 .
C67 C68 C73 C72 176.7(2) .
C69 C70 C74 C75 -51.9(6) .
C71 C70 C74 C75 121.3(5) .
C69 C70 C74 C76 70.3(5) .
C71 C70 C74 C76 -116.5(4) .
C69 C70 C74 C77 -178.7(4) .
C71 C70 C74 C77 -5.5(5) .
Cd4 O12 C84 O11 84.2(6) 2_766
Cd4 O12 C84 C81 -96.8(7) 2_766
Cd3 O11 C84 O12 -4.1(5) 1_457
Cd3 O11 C84 C81 176.8(3) 1_457
C73 C72 C78 C79 -30.4(3) .
C71 C72 C78 C79 146.16(14) .
C73 C72 C78 C83 154.77(14) .
C71 C72 C78 C83 -28.6(2) .
C83 C78 C79 C80 0.0 .
C72 C78 C79 C80 -174.7(2) .
C78 C79 C80 C81 0.0 .
C79 C80 C81 C82 0.0 .
C79 C80 C81 C84 -179.0(3) .
O12 C84 C81 C82 -154.4(3) .
O11 C84 C81 C82 24.7(4) .
O12 C84 C81 C80 24.6(5) .
O11 C84 C81 C80 -156.3(3) .
C80 C81 C82 C83 0.0 .
C84 C81 C82 C83 179.0(3) .
C81 C82 C83 C78 0.0 .
C79 C78 C83 C82 0.0 .
C72 C78 C83 C82 174.9(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.223 4816 1639 ' '
2 0.500 0.000 -0.032 4831 1649 ' '
