#------------------------------------------------------------------------------
#$Date: 2016-12-05 23:41:33 +0200 (Mon, 05 Dec 2016) $
#$Revision: 188905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/39/4513970.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_4513970
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 N4 O16 V2'
_chemical_formula_weight         1732.23
_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                   34.388(2)
_cell_length_b                   34.853(2)
_cell_length_c                   13.3846(7)
_cell_measurement_reflns_used    10484
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      1.80
_cell_volume                     16041.8(16)
_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 0.859
_diffrn_measured_fraction_theta_max 0.859
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10484
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.290(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10484
_refine_ls_number_restraints     790
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0984
_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)+(0.1956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2805
_reflns_number_gt                7397
_reflns_number_total             10484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b02359_si_002.cif
_cod_data_source_block           1_Cd2(VO)2
_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_cell_volume        16041.7(17)
_cod_original_sg_symbol_H-M      P222(1)
_cod_database_code               4513970
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
C1 C 0.5790(4) 0.5451(4) 1.3983(10) 0.037(3) Uani 1 1 d DU
C2 C 0.6051(3) 0.5716(3) 1.3374(7) 0.0489(10) Uani 1 1 d GDU
C3 C 0.6094(3) 0.5661(2) 1.2352(8) 0.0489(10) Uani 1 1 d GDU
H3 H 0.5950 0.5465 1.2023 0.059 Uiso 1 1 calc R
C4 C 0.6347(3) 0.5891(3) 1.1810(5) 0.0489(10) Uani 1 1 d GDU
H4 H 0.6377 0.5854 1.1111 0.059 Uiso 1 1 calc R
C5 C 0.6558(3) 0.6177(3) 1.2292(8) 0.0489(10) Uani 1 1 d GDU
C6 C 0.6515(3) 0.6232(2) 1.3314(8) 0.0489(10) Uani 1 1 d GDU
H6 H 0.6659 0.6427 1.3643 0.059 Uiso 1 1 calc R
C7 C 0.6262(3) 0.6001(3) 1.3856(5) 0.0489(10) Uani 1 1 d GDU
H7 H 0.6233 0.6039 1.4555 0.059 Uiso 1 1 calc R
C8 C 0.6822(5) 0.6457(6) 1.1589(13) 0.0758(12) Uani 1 1 d DU
C9 C 0.7055(5) 0.6320(6) 1.0892(13) 0.0758(12) Uani 1 1 d DU
H9 H 0.7043 0.6054 1.0733 0.091 Uiso 1 1 calc R
C10 C 0.7325(5) 0.6559(6) 1.0372(12) 0.0758(12) Uani 1 1 d DU
C11 C 0.7339(6) 0.6956(6) 1.0593(14) 0.0758(12) Uani 1 1 d DU
C12 C 0.7093(6) 0.7102(6) 1.1342(14) 0.0758(12) Uani 1 1 d DU
C13 C 0.6828(5) 0.6850(6) 1.1805(14) 0.0758(12) Uani 1 1 d DU
H13 H 0.6648 0.6949 1.2276 0.091 Uiso 1 1 calc R
C14 C 0.7099(5) 0.7474(5) 1.1669(14) 0.058(5) Uani 1 1 d U
H14 H 0.6920 0.7549 1.2175 0.070 Uiso 1 1 calc R
C19 C 0.7834(4) 0.8462(5) 0.9555(11) 0.056(4) Uani 1 1 d DU
H19 H 0.7781 0.8729 0.9515 0.068 Uiso 1 1 calc R
C20 C 0.8155(3) 0.8295(4) 0.8883(7) 0.0758(12) Uani 1 1 d GDU
C21 C 0.8182(3) 0.7917(4) 0.8563(9) 0.0758(12) Uani 1 1 d GDU
C22 C 0.8448(4) 0.7817(3) 0.7825(10) 0.0758(12) Uani 1 1 d GDU
C23 C 0.8687(3) 0.8096(4) 0.7407(8) 0.0758(12) Uani 1 1 d GDU
H23 H 0.8869 0.8029 0.6903 0.091 Uiso 1 1 calc R
C24 C 0.8660(3) 0.8475(3) 0.7728(9) 0.0758(12) Uani 1 1 d GDU
C25 C 0.8394(4) 0.8574(3) 0.8465(9) 0.0758(12) Uani 1 1 d GDU
H25 H 0.8375 0.8833 0.8684 0.091 Uiso 1 1 calc R
C26 C 0.8923(4) 0.8770(4) 0.7315(12) 0.0489(10) Uani 1 1 d DU
C27 C 0.9063(4) 0.8740(4) 0.6357(11) 0.0489(10) Uani 1 1 d DU
H27 H 0.8986 0.8529 0.5955 0.059 Uiso 1 1 calc R
C28 C 0.9320(4) 0.9016(4) 0.5954(12) 0.0489(10) Uani 1 1 d DU
H28 H 0.9412 0.8999 0.5286 0.059 Uiso 1 1 calc R
C29 C 0.9434(5) 0.9316(5) 0.6581(12) 0.0489(10) Uani 1 1 d DU
C30 C 0.9276(4) 0.9375(5) 0.7515(12) 0.0489(10) Uani 1 1 d DU
H30 H 0.9323 0.9603 0.7887 0.059 Uiso 1 1 calc R
C31 C 0.9044(4) 0.9078(5) 0.7873(12) 0.0489(10) Uani 1 1 d DU
H31 H 0.8964 0.9090 0.8552 0.059 Uiso 1 1 calc R
C32 C 0.9693(5) 0.9633(5) 0.6160(11) 0.040(3) Uani 1 1 d U
C34 C 0.8006(4) 0.7350(5) 0.6902(12) 0.062(6) Uani 1 1 d DU
H34A H 0.7809 0.7424 0.7396 0.092 Uiso 1 1 calc R
H34B H 0.7971 0.7079 0.6726 0.092 Uiso 1 1 calc R
H34C H 0.7977 0.7508 0.6302 0.092 Uiso 1 1 calc R
C35 C 0.8583(6) 0.7153(6) 0.8166(14) 0.111(7) Uani 1 1 d DU
H35A H 0.8861 0.7207 0.8237 0.166 Uiso 1 1 calc R
H35B H 0.8546 0.6883 0.7987 0.166 Uiso 1 1 calc R
H35C H 0.8451 0.7206 0.8799 0.166 Uiso 1 1 calc R
C36 C 0.7260(6) 0.8129(5) 1.1640(13) 0.075(5) Uani 1 1 d U
H36 H 0.7489 0.8182 1.2078 0.089 Uiso 1 1 calc R
C37 C 0.7333(6) 0.8421(6) 1.0731(15) 0.089(7) Uani 1 1 d U
H37 H 0.7102 0.8365 1.0298 0.107 Uiso 1 1 calc R
C38 C 0.7318(7) 0.8832(7) 1.0787(16) 0.111(8) Uani 1 1 d U
H38A H 0.7259 0.8943 1.0122 0.133 Uiso 1 1 calc R
H38B H 0.7570 0.8936 1.1019 0.133 Uiso 1 1 calc R
C39 C 0.6973(6) 0.8938(6) 1.1580(14) 0.094(7) Uani 1 1 d U
H39A H 0.7006 0.9209 1.1786 0.113 Uiso 1 1 calc R
H39B H 0.6720 0.8918 1.1231 0.113 Uiso 1 1 calc R
C40 C 0.6957(5) 0.8684(5) 1.2540(14) 0.079(6) Uani 1 1 d U
H40A H 0.7189 0.8734 1.2956 0.095 Uiso 1 1 calc R
H40B H 0.6724 0.8752 1.2937 0.095 Uiso 1 1 calc R
C41 C 0.6941(5) 0.8258(5) 1.2259(12) 0.060(5) Uani 1 1 d U
H41A H 0.6938 0.8104 1.2881 0.072 Uiso 1 1 calc R
H41B H 0.6694 0.8209 1.1902 0.072 Uiso 1 1 calc R
C42 C 0.4713(4) 0.4609(4) 1.3896(11) 0.040(3) Uani 1 1 d DU
C43 C 0.4381(3) 0.4367(3) 1.3605(8) 0.0489(10) Uani 1 1 d GDU
C44 C 0.4260(3) 0.4405(2) 1.2619(7) 0.0489(10) Uani 1 1 d GDU
H44 H 0.4366 0.4603 1.2212 0.059 Uiso 1 1 calc R
C45 C 0.3984(3) 0.4155(3) 1.2230(6) 0.0489(10) Uani 1 1 d GDU
H45 H 0.3902 0.4182 1.1556 0.059 Uiso 1 1 calc R
C46 C 0.3829(3) 0.3867(3) 1.2826(8) 0.0489(10) Uani 1 1 d GDU
C47 C 0.3950(3) 0.3829(2) 1.3812(7) 0.0489(10) Uani 1 1 d GDU
H47 H 0.3844 0.3632 1.4220 0.059 Uiso 1 1 calc R
C48 C 0.4226(3) 0.4079(3) 1.4202(5) 0.0489(10) Uani 1 1 d GDU
H48 H 0.4308 0.4053 1.4876 0.059 Uiso 1 1 calc R
C49 C 0.3567(5) 0.3559(6) 1.2412(14) 0.0758(12) Uani 1 1 d DU
C50 C 0.3553(5) 0.3190(6) 1.2762(13) 0.0758(12) Uani 1 1 d DU
H50 H 0.3718 0.3130 1.3309 0.091 Uiso 1 1 calc R
C51 C 0.3318(5) 0.2891(6) 1.2387(14) 0.0758(12) Uani 1 1 d DU
C52 C 0.3106(6) 0.2970(6) 1.1609(15) 0.0758(12) Uani 1 1 d DU
C53 C 0.3091(5) 0.3357(6) 1.1149(13) 0.0758(12) Uani 1 1 d DU
C54 C 0.3317(5) 0.3639(6) 1.1634(14) 0.0758(12) Uani 1 1 d DU
H54 H 0.3295 0.3897 1.1414 0.091 Uiso 1 1 calc R
C55 C 0.2883(5) 0.3510(6) 1.0325(14) 0.093(4) Uani 1 1 d DU
H55 H 0.2858 0.3776 1.0187 0.112 Uiso 1 1 calc R
C56 C 0.3386(7) 0.2500(6) 1.2781(16) 0.121(6) Uani 1 1 d DU
C57 C 0.3539(7) 0.2196(7) 1.2055(18) 0.155(10) Uani 1 1 d DU
H57A H 0.3330 0.2119 1.1600 0.233 Uiso 1 1 calc R
H57B H 0.3630 0.1973 1.2433 0.233 Uiso 1 1 calc R
H57C H 0.3756 0.2303 1.1669 0.233 Uiso 1 1 calc R
C58 C 0.3588(7) 0.2448(7) 1.3799(17) 0.154(10) Uani 1 1 d DU
H58A H 0.3870 0.2469 1.3712 0.232 Uiso 1 1 calc R
H58B H 0.3524 0.2195 1.4071 0.232 Uiso 1 1 calc R
H58C H 0.3499 0.2647 1.4262 0.232 Uiso 1 1 calc R
C59 C 0.3008(7) 0.2287(7) 1.276(2) 0.161(8) Uani 1 1 d DU
H59A H 0.2865 0.2334 1.3378 0.241 Uiso 1 1 calc R
H59B H 0.3059 0.2011 1.2690 0.241 Uiso 1 1 calc R
H59C H 0.2853 0.2375 1.2187 0.241 Uiso 1 1 calc R
C60 C 0.1960(6) 0.2507(6) 0.8641(16) 0.092(4) Uani 1 1 d U
H60 H 0.1726 0.2589 0.8335 0.111 Uiso 1 1 calc R
C61 C 0.2039(4) 0.2083(3) 0.8731(10) 0.0758(12) Uani 1 1 d GDU
C62 C 0.1808(3) 0.1845(4) 0.8148(8) 0.0758(12) Uani 1 1 d GDU
H62 H 0.1668 0.1948 0.7598 0.091 Uiso 1 1 calc R
C63 C 0.1782(3) 0.1456(4) 0.8369(9) 0.0758(12) Uani 1 1 d GDU
C64 C 0.1986(4) 0.1306(3) 0.9173(10) 0.0758(12) Uani 1 1 d GDU
H64 H 0.1968 0.1040 0.9324 0.091 Uiso 1 1 calc R
C65 C 0.2218(3) 0.1544(4) 0.9757(7) 0.0758(12) Uani 1 1 d GDU
C66 C 0.2244(3) 0.1933(4) 0.9536(9) 0.0758(12) Uani 1 1 d GDU
C67 C 0.2457(5) 0.1403(6) 1.0671(13) 0.095(7) Uani 1 1 d DU
C68 C 0.2408(7) 0.0974(6) 1.0781(17) 0.131(8) Uani 1 1 d DU
H68A H 0.2137 0.0904 1.0648 0.197 Uiso 1 1 calc R
H68B H 0.2478 0.0897 1.1463 0.197 Uiso 1 1 calc R
H68C H 0.2578 0.0843 1.0305 0.197 Uiso 1 1 calc R
C69 C 0.2389(7) 0.1552(6) 1.1707(14) 0.135(9) Uani 1 1 d DU
H69A H 0.2440 0.1828 1.1724 0.203 Uiso 1 1 calc R
H69B H 0.2564 0.1421 1.2173 0.203 Uiso 1 1 calc R
H69C H 0.2119 0.1503 1.1901 0.203 Uiso 1 1 calc R
C70 C 0.2891(5) 0.1423(5) 1.0507(13) 0.085(7) Uani 1 1 d DU
H70A H 0.2962 0.1261 0.9937 0.128 Uiso 1 1 calc R
H70B H 0.3026 0.1332 1.1107 0.128 Uiso 1 1 calc R
H70C H 0.2967 0.1689 1.0371 0.128 Uiso 1 1 calc R
C71 C 0.1496(4) 0.1227(4) 0.7852(12) 0.0489(10) Uani 1 1 d DU
C72 C 0.1465(4) 0.1264(4) 0.6853(12) 0.0489(10) Uani 1 1 d DU
H72 H 0.1607 0.1464 0.6537 0.059 Uiso 1 1 calc R
C73 C 0.1245(4) 0.1036(5) 0.6280(12) 0.0489(10) Uani 1 1 d DU
H73 H 0.1244 0.1077 0.5578 0.059 Uiso 1 1 calc R
C74 C 0.1024(5) 0.0748(5) 0.6669(12) 0.0489(10) Uani 1 1 d DU
C75 C 0.1067(5) 0.0690(4) 0.7709(11) 0.0489(10) Uani 1 1 d DU
H75 H 0.0943 0.0478 0.8017 0.059 Uiso 1 1 calc R
C76 C 0.1281(5) 0.0930(5) 0.8266(12) 0.0489(10) Uani 1 1 d DU
H76 H 0.1284 0.0896 0.8970 0.059 Uiso 1 1 calc R
C77 C 0.0782(5) 0.0524(5) 0.6110(11) 0.037(3) Uani 1 1 d U
C78 C 0.2388(6) 0.3800(5) 0.8867(14) 0.082(5) Uani 1 1 d U
H78A H 0.2640 0.3936 0.8867 0.098 Uiso 1 1 calc R
H78B H 0.2240 0.3880 0.9467 0.098 Uiso 1 1 calc R
C79 C 0.2159(6) 0.3899(6) 0.7927(16) 0.114(5) Uani 1 1 d U
H79A H 0.2081 0.4173 0.7954 0.136 Uiso 1 1 calc R
H79B H 0.2328 0.3864 0.7335 0.136 Uiso 1 1 calc R
C80 C 0.1799(7) 0.3651(6) 0.7819(19) 0.128(5) Uani 1 1 d U
H80A H 0.1673 0.3714 0.7174 0.153 Uiso 1 1 calc R
H80B H 0.1614 0.3721 0.8357 0.153 Uiso 1 1 calc R
C81 C 0.1865(7) 0.3218(7) 0.7858(18) 0.121(6) Uani 1 1 d U
H81A H 0.1614 0.3079 0.7869 0.146 Uiso 1 1 calc R
H81B H 0.2017 0.3131 0.7273 0.146 Uiso 1 1 calc R
C82 C 0.2080(6) 0.3154(6) 0.8779(16) 0.091(6) Uani 1 1 d U
H82 H 0.1905 0.3230 0.9343 0.110 Uiso 1 1 calc R
C83 C 0.2452(6) 0.3386(6) 0.8887(16) 0.094(6) Uani 1 1 d U
H83 H 0.2601 0.3331 0.8263 0.113 Uiso 1 1 calc R
Cd1 Cd 0.03225(5) 0.0000 0.5000 0.0329(4) Uani 1 2 d SU
Cd2 Cd 0.0000 0.03781(5) 0.7500 0.0329(4) Uani 1 2 d SU
Cd3 Cd 0.53187(5) 0.5000 1.5000 0.0329(4) Uani 1 2 d SU
Cd4 Cd 0.5000 0.53825(5) 1.2500 0.0329(4) Uani 1 2 d SU
N1 N 0.2203(5) 0.2762(5) 0.8968(11) 0.082(2) Uani 1 1 d DU
N2 N 0.2728(5) 0.3236(5) 0.9775(11) 0.082(2) Uani 1 1 d DU
N3 N 0.7339(5) 0.7731(5) 1.1315(11) 0.082(2) Uani 1 1 d U
N4 N 0.7628(5) 0.8254(5) 1.0183(12) 0.082(2) Uani 1 1 d U
O1 O 0.0822(3) 0.0462(3) 0.5122(8) 0.0435(10) Uani 1 1 d U
O2 O 0.0552(3) 0.0274(3) 0.6463(7) 0.0435(10) Uani 1 1 d U
O3 O 0.2460(3) 0.2201(4) 1.0135(9) 0.083(4) Uani 1 1 d U
O4 O 0.2935(3) 0.2693(3) 1.1074(8) 0.054(3) Uani 1 1 d U
O5 O 0.3027(4) 0.2561(4) 0.9239(11) 0.087(4) Uani 1 1 d U
O6 O 0.4743(3) 0.4929(3) 1.3565(7) 0.0435(10) Uani 1 1 d DU
O7 O 0.4922(3) 0.4498(3) 1.4599(7) 0.0435(10) Uani 1 1 d DU
O8 O 0.0178(3) 0.0825(3) 0.8574(7) 0.045(3) Uani 1 1 d U
O9 O 0.5529(3) 0.5282(3) 1.3521(7) 0.0435(10) Uani 1 1 d DU
O10 O 0.5820(3) 0.5492(3) 1.4862(8) 0.0435(10) Uani 1 1 d DU
O11 O 0.7611(3) 0.7150(3) 1.0177(7) 0.047(3) Uani 1 1 d U
O12 O 0.7982(4) 0.7625(4) 0.9077(11) 0.100(4) Uani 1 1 d U
O13 O 0.8116(3) 0.7632(3) 1.1122(8) 0.057(4) Uani 1 1 d U
O14 O 0.9720(3) 0.9943(3) 0.6542(7) 0.0435(10) Uani 1 1 d U
O15 O 0.9914(3) 0.9518(3) 0.5381(7) 0.0435(10) Uani 1 1 d U
O16 O 0.5175(3) 0.5856(3) 1.1383(8) 0.066(4) Uani 1 1 d U
V5 V 0.77945(11) 0.76419(10) 1.0455(2) 0.0637(12) Uani 1 1 d U
V6 V 0.27054(11) 0.26679(10) 0.9791(2) 0.0641(12) Uani 1 1 d U
C15 C 0.8762(5) 0.7372(6) 0.6587(14) 0.108(6) Uani 1 1 d DU
H15A H 0.8705 0.7519 0.5980 0.162 Uiso 1 1 calc R
H15B H 0.8801 0.7101 0.6413 0.162 Uiso 1 1 calc R
H15C H 0.8999 0.7472 0.6898 0.162 Uiso 1 1 calc R
C16 C 0.8412(5) 0.7409(4) 0.7343(12) 0.069(5) Uani 1 1 d DU
C85 C 0.7492(5) 0.6569(5) 0.8556(12) 0.081(6) Uani 1 1 d DU
H85A H 0.7224 0.6662 0.8506 0.121 Uiso 1 1 calc R
H85B H 0.7546 0.6392 0.8003 0.121 Uiso 1 1 calc R
H85C H 0.7672 0.6787 0.8522 0.121 Uiso 1 1 calc R
C87 C 0.7547(6) 0.6360(6) 0.9546(14) 0.110(6) Uani 1 1 d DU
C86 C 0.7953(5) 0.6381(6) 0.9960(15) 0.092(7) Uani 1 1 d DU
H86A H 0.8014 0.6647 1.0139 0.137 Uiso 1 1 calc R
H86B H 0.8138 0.6292 0.9454 0.137 Uiso 1 1 calc R
H86C H 0.7973 0.6219 1.0555 0.137 Uiso 1 1 calc R
C84 C 0.7424(7) 0.5953(6) 0.9305(18) 0.149(8) Uani 1 1 d DU
H84A H 0.7567 0.5774 0.9733 0.224 Uiso 1 1 calc R
H84B H 0.7481 0.5897 0.8603 0.224 Uiso 1 1 calc R
H84C H 0.7144 0.5925 0.9424 0.224 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'
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
O10 C1 O9 128.0(14) . .
O10 C1 C2 113.8(12) . .
O9 C1 C2 116.5(12) . .
O10 C1 Cd3 67.4(8) . .
O9 C1 Cd3 62.0(7) . .
C2 C1 Cd3 178.1(10) . .
C3 C2 C7 120.0 . .
C3 C2 C1 120.4(9) . .
C7 C2 C1 119.6(9) . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C8 116.9(10) . .
C6 C5 C8 122.9(10) . .
C5 C6 C7 120.0 . .
C6 C7 C2 120.0 . .
C9 C8 C13 120(2) . .
C9 C8 C5 121.9(19) . .
C13 C8 C5 118.3(17) . .
C8 C9 C10 122(2) . .
C11 C10 C9 119.4(18) . .
C11 C10 C87 126(2) . .
C9 C10 C87 114.7(19) . .
O11 C11 C12 124(2) . .
O11 C11 C10 116.8(19) . .
C12 C11 C10 119(2) . .
C14 C12 C11 124(2) . .
C14 C12 C13 117(2) . .
C11 C12 C13 118(2) . .
C8 C13 C12 122(2) . .
N3 C14 C12 123(2) . .
N4 C19 C20 123.5(17) . .
C21 C20 C25 120.0 . .
C21 C20 C19 125.9(13) . .
C25 C20 C19 113.3(13) . .
C20 C21 C22 120.0 . .
C20 C21 O12 120.2(13) . .
C22 C21 O12 119.2(13) . .
C21 C22 C23 120.0 . .
C21 C22 C16 117.8(12) . .
C23 C22 C16 121.1(12) . .
C24 C23 C22 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 C26 120.3(12) . .
C25 C24 C26 119.7(12) . .
C24 C25 C20 120.0 . .
C31 C26 C27 117.4(16) . .
C31 C26 C24 121.8(15) . .
C27 C26 C24 120.7(15) . .
C26 C27 C28 121.6(16) . .
C29 C28 C27 117.1(15) . .
C30 C29 C28 123.2(16) . .
C30 C29 C32 117.1(15) . .
C28 C29 C32 118.9(15) . .
C29 C30 C31 115.3(16) . .
C26 C31 C30 124.6(16) . .
O14 C32 O15 123.7(16) . .
O14 C32 C29 122.6(15) . .
O15 C32 C29 113.4(15) . .
C41 C36 N3 127.0(17) . .
C41 C36 C37 110.7(16) . .
N3 C36 C37 110.0(16) . .
N4 C37 C38 118(2) . .
N4 C37 C36 104.5(17) . .
C38 C37 C36 126.0(19) . .
C37 C38 C39 106.6(18) . .
C40 C39 C38 115.7(16) . .
C41 C40 C39 110.4(15) . .
C36 C41 C40 114.6(16) . .
O6 C42 O7 121.0(13) . .
O6 C42 C43 120.0(12) . .
O7 C42 C43 118.0(13) . .
C44 C43 C48 120.0 . .
C44 C43 C42 115.3(9) . .
C48 C43 C42 124.1(9) . .
C45 C44 C43 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 C49 122.3(11) . .
C47 C46 C49 117.3(11) . .
C48 C47 C46 120.0 . .
C47 C48 C43 120.0 . .
C50 C49 C54 115.3(19) . .
C50 C49 C46 124.3(18) . .
C54 C49 C46 120.4(18) . .
C49 C50 C51 126(2) . .
C52 C51 C50 117(2) . .
C52 C51 C56 125(2) . .
C50 C51 C56 117.5(19) . .
C51 C52 O4 121(2) . .
C51 C52 C53 123(2) . .
O4 C52 C53 114.8(19) . .
C54 C53 C55 112.0(19) . .
C54 C53 C52 115.1(17) . .
C55 C53 C52 133(2) . .
C49 C54 C53 123.4(19) . .
N2 C55 C53 111.5(19) . .
C51 C56 C59 108(2) . .
C51 C56 C57 118(2) . .
C59 C56 C57 86.6(18) . .
C51 C56 C58 120(2) . .
C59 C56 C58 111(2) . .
C57 C56 C58 108.9(19) . .
N1 C60 C61 122.0(19) . .
C62 C61 C66 120.0 . .
C62 C61 C60 115.9(14) . .
C66 C61 C60 121.6(14) . .
C63 C62 C61 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 C71 118.8(12) . .
C64 C63 C71 120.5(13) . .
C65 C64 C63 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 C67 123.9(13) . .
C66 C65 C67 116.1(13) . .
C65 C66 C61 120.0 . .
C65 C66 O3 123.4(12) . .
C61 C66 O3 116.6(12) . .
C69 C67 C70 105.8(17) . .
C69 C67 C68 103.5(17) . .
C70 C67 C68 99.7(16) . .
C69 C67 C65 122.6(16) . .
C70 C67 C65 113.2(15) . .
C68 C67 C65 109.2(16) . .
C72 C71 C76 115.1(16) . .
C72 C71 C63 118.5(16) . .
C76 C71 C63 125.8(15) . .
C73 C72 C71 123.9(17) . .
C72 C73 C74 122.2(16) . .
C77 C74 C73 123.5(16) . .
C77 C74 C75 121.6(17) . .
C73 C74 C75 114.9(16) . .
C76 C75 C74 121.2(16) . .
C75 C76 C71 122.4(16) . .
O2 C77 O1 108.5(14) . .
O2 C77 C74 124.7(15) . .
O1 C77 C74 124.7(16) . .
C83 C78 C79 108.6(17) . .
C80 C79 C78 111.7(19) . .
C79 C80 C81 116(2) . .
C82 C81 C80 105(2) . .
N1 C82 C81 116.1(19) . .
N1 C82 C83 103.8(18) . .
C81 C82 C83 115(2) . .
C78 C83 C82 113.4(19) . .
C78 C83 N2 115.1(17) . .
C82 C83 N2 113.2(18) . .
O15 Cd1 O15 102.7(5) 1_445 3_466
O15 Cd1 O2 109.2(4) 1_445 .
O15 Cd1 O2 95.6(4) 3_466 .
O15 Cd1 O2 95.6(4) 1_445 3_556
O15 Cd1 O2 109.2(4) 3_466 3_556
O2 Cd1 O2 140.1(5) . 3_556
O15 Cd1 O1 161.6(3) 1_445 .
O15 Cd1 O1 87.7(3) 3_466 .
O2 Cd1 O1 54.0(4) . .
O2 Cd1 O1 95.2(4) 3_556 .
O15 Cd1 O1 87.7(3) 1_445 3_556
O15 Cd1 O1 161.6(3) 3_466 3_556
O2 Cd1 O1 95.2(4) . 3_556
O2 Cd1 O1 54.0(4) 3_556 3_556
O1 Cd1 O1 86.5(5) . 3_556
O8 Cd2 O8 90.2(5) . 4_556
O8 Cd2 O14 170.0(4) . 1_445
O8 Cd2 O14 89.2(4) 4_556 1_445
O8 Cd2 O14 89.2(4) . 4_646
O8 Cd2 O14 170.0(4) 4_556 4_646
O14 Cd2 O14 93.2(5) 1_445 4_646
O8 Cd2 O2 105.4(3) . .
O8 Cd2 O2 87.1(3) 4_556 .
O14 Cd2 O2 84.5(4) 1_445 .
O14 Cd2 O2 83.4(3) 4_646 .
O8 Cd2 O2 87.1(3) . 4_556
O8 Cd2 O2 105.4(3) 4_556 4_556
O14 Cd2 O2 83.4(3) 1_445 4_556
O14 Cd2 O2 84.5(4) 4_646 4_556
O2 Cd2 O2 162.4(5) . 4_556
O7 Cd3 O7 106.7(5) . 3_568
O7 Cd3 O9 93.5(4) . 3_568
O7 Cd3 O9 108.1(3) 3_568 3_568
O7 Cd3 O9 108.1(3) . .
O7 Cd3 O9 93.5(4) 3_568 .
O9 Cd3 O9 143.8(5) 3_568 .
O7 Cd3 O10 160.7(3) . .
O7 Cd3 O10 84.3(3) 3_568 .
O9 Cd3 O10 98.2(4) 3_568 .
O9 Cd3 O10 54.4(3) . .
O7 Cd3 O10 84.3(3) . 3_568
O7 Cd3 O10 160.7(3) 3_568 3_568
O9 Cd3 O10 54.4(3) 3_568 3_568
O9 Cd3 O10 98.2(4) . 3_568
O10 Cd3 O10 90.0(5) . 3_568
O7 Cd3 C1 134.7(4) . .
O7 Cd3 C1 91.8(4) 3_568 .
O9 Cd3 C1 120.0(4) 3_568 .
O9 Cd3 C1 28.0(3) . .
O10 Cd3 C1 26.8(3) . .
O10 Cd3 C1 91.4(4) 3_568 .
O7 Cd3 C1 91.8(4) . 3_568
O7 Cd3 C1 134.7(4) 3_568 3_568
O9 Cd3 C1 28.0(3) 3_568 3_568
O9 Cd3 C1 120.0(4) . 3_568
O10 Cd3 C1 91.4(4) . 3_568
O10 Cd3 C1 26.8(3) 3_568 3_568
C1 Cd3 C1 104.1(7) . 3_568
O9 Cd4 O9 162.6(5) 4_657 .
O9 Cd4 O6 87.7(3) 4_657 .
O9 Cd4 O6 80.3(4) . .
O9 Cd4 O6 80.3(4) 4_657 4_657
O9 Cd4 O6 87.7(3) . 4_657
O6 Cd4 O6 93.5(5) . 4_657
O9 Cd4 O16 106.6(4) 4_657 4_657
O9 Cd4 O16 86.0(4) . 4_657
O6 Cd4 O16 89.4(4) . 4_657
O6 Cd4 O16 172.6(4) 4_657 4_657
O9 Cd4 O16 86.0(4) 4_657 .
O9 Cd4 O16 106.6(4) . .
O6 Cd4 O16 172.6(4) . .
O6 Cd4 O16 89.4(4) 4_657 .
O16 Cd4 O16 88.6(6) 4_657 .
C60 N1 C82 113.6(18) . .
C60 N1 V6 127.4(15) . .
C82 N1 V6 118.9(13) . .
C55 N2 C83 114.6(16) . .
C55 N2 V6 137.1(15) . .
C83 N2 V6 108.1(12) . .
C14 N3 C36 114.7(17) . .
C14 N3 V5 127.4(15) . .
C36 N3 V5 117.8(13) . .
C19 N4 C37 120.2(18) . .
C19 N4 V5 119.4(14) . .
C37 N4 V5 120.2(14) . .
C77 O1 Cd1 96.0(9) . .
C77 O2 Cd1 100.4(9) . .
C77 O2 Cd2 127.5(10) . .
Cd1 O2 Cd2 106.4(4) . .
C66 O3 V6 130.9(10) . .
C52 O4 V6 134.6(13) . .
C42 O6 Cd4 153.5(11) . .
C42 O7 Cd3 106.5(9) . .
C1 O9 Cd4 142.9(10) . .
C1 O9 Cd3 90.0(8) . .
Cd4 O9 Cd3 108.9(4) . .
C1 O10 Cd3 85.8(9) . .
C11 O11 V5 130.2(13) . .
C21 O12 V5 126.9(12) . .
C32 O14 Cd2 154.2(11) . 1_665
C32 O15 Cd1 107.7(10) . 1_665
O13 V5 O11 111.4(6) . .
O13 V5 O12 109.5(6) . .
O11 V5 O12 84.0(5) . .
O13 V5 N3 104.8(6) . .
O11 V5 N3 89.6(6) . .
O12 V5 N3 145.0(6) . .
O13 V5 N4 108.9(6) . .
O11 V5 N4 139.3(5) . .
O12 V5 N4 87.8(6) . .
N3 V5 N4 75.0(7) . .
O5 V6 O3 104.9(7) . .
O5 V6 O4 99.4(7) . .
O3 V6 O4 90.3(5) . .
O5 V6 N2 103.4(7) . .
O3 V6 N2 151.6(6) . .
O4 V6 N2 87.0(6) . .
O5 V6 N1 115.2(7) . .
O3 V6 N1 83.8(6) . .
O4 V6 N1 145.3(6) . .
N2 V6 N1 82.5(7) . .
C34 C16 C35 123.3(15) . .
C34 C16 C22 110.6(12) . .
C35 C16 C22 101.6(13) . .
C34 C16 C15 116.0(14) . .
C35 C16 C15 96.9(14) . .
C22 C16 C15 106.1(13) . .
C86 C87 C10 100.2(16) . .
C86 C87 C84 112.5(18) . .
C10 C87 C84 116.3(19) . .
C86 C87 C85 114.3(18) . .
C10 C87 C85 110.9(16) . .
C84 C87 C85 103.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O10 1.190(12) .
C1 O9 1.238(12) .
C1 C2 1.523(13) .
C1 Cd3 2.636(13) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 C8 1.63(2) .
C6 C7 1.3900 .
C8 C9 1.32(2) .
C8 C13 1.40(2) .
C9 C10 1.43(2) .
C10 C11 1.42(2) .
C10 C87 1.512(16) .
C11 O11 1.284(19) .
C11 C12 1.41(2) .
C12 C14 1.37(2) .
C12 C13 1.41(2) .
C14 N3 1.309(19) .
C19 N4 1.317(19) .
C19 C20 1.538(13) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C21 O12 1.408(16) .
C22 C23 1.3900 .
C22 C16 1.568(14) .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C26 1.477(17) .
C26 C31 1.373(18) .
C26 C27 1.375(18) .
C27 C28 1.414(18) .
C28 C29 1.395(19) .
C29 C30 1.377(19) .
C29 C32 1.53(2) .
C30 C31 1.393(19) .
C32 O14 1.198(16) .
C32 O15 1.351(16) .
C34 C16 1.531(14) .
C35 C16 1.534(15) .
C36 C41 1.45(2) .
C36 N3 1.48(2) .
C36 C37 1.61(2) .
C37 N4 1.38(2) .
C37 C38 1.44(2) .
C38 C39 1.63(2) .
C39 C40 1.56(2) .
C40 C41 1.532(19) .
C42 O6 1.205(12) .
C42 O7 1.247(12) .
C42 C43 1.471(13) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C46 C49 1.509(19) .
C47 C48 1.3900 .
C49 C50 1.37(2) .
C49 C54 1.38(2) .
C50 C51 1.41(2) .
C51 C52 1.30(2) .
C51 C56 1.480(16) .
C52 O4 1.339(19) .
C52 C53 1.48(2) .
C53 C54 1.41(2) .
C53 C55 1.419(15) .
C55 N2 1.319(15) .
C56 C59 1.498(16) .
C56 C57 1.531(17) .
C56 C58 1.541(17) .
C60 N1 1.29(2) .
C60 C61 1.51(2) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C63 C71 1.442(17) .
C64 C65 1.3900 .
C65 C66 1.3900 .
C65 C67 1.553(15) .
C66 O3 1.438(14) .
C67 C69 1.497(16) .
C67 C70 1.512(15) .
C67 C68 1.513(16) .
C71 C72 1.347(19) .
C71 C76 1.389(19) .
C72 C73 1.337(19) .
C73 C74 1.365(19) .
C74 C77 1.363(19) .
C74 C75 1.41(2) .
C75 C76 1.338(18) .
C77 O2 1.269(16) .
C77 O1 1.348(16) .
C78 C83 1.46(2) .
C78 C79 1.52(2) .
C79 C80 1.52(2) .
C80 C81 1.53(3) .
C81 C82 1.46(3) .
C82 N1 1.45(2) .
C82 C83 1.52(2) .
C83 N2 1.61(2) .
Cd1 O15 2.249(10) 1_445
Cd1 O15 2.249(10) 3_466
Cd1 O2 2.318(10) .
Cd1 O2 2.318(10) 3_556
Cd1 O1 2.360(10) .
Cd1 O1 2.360(10) 3_556
Cd2 O8 2.206(10) .
Cd2 O8 2.206(10) 4_556
Cd2 O14 2.208(11) 1_445
Cd2 O14 2.208(11) 4_646
Cd2 O2 2.380(10) .
Cd2 O2 2.380(10) 4_556
Cd3 O7 2.282(10) .
Cd3 O7 2.282(9) 3_568
Cd3 O9 2.327(9) 3_568
Cd3 O9 2.327(9) .
Cd3 O10 2.440(10) .
Cd3 O10 2.440(10) 3_568
Cd3 C1 2.636(13) 3_568
Cd4 O9 2.302(10) 4_657
Cd4 O9 2.302(10) .
Cd4 O6 2.304(10) .
Cd4 O6 2.304(10) 4_657
Cd4 O16 2.307(11) 4_657
Cd4 O16 2.307(11) .
N1 V6 2.076(16) .
N2 V6 1.980(16) .
N3 V5 1.967(16) .
N4 V5 2.238(17) .
O3 V6 1.890(13) .
O4 V6 1.892(11) .
O5 V6 1.382(14) .
O11 V5 1.863(11) .
O12 V5 1.955(14) .
O13 V5 1.421(11) .
O14 Cd2 2.208(11) 1_665
O15 Cd1 2.249(10) 1_665
C15 C16 1.578(15) .
C85 C87 1.522(16) .
C87 C86 1.506(16) .
C87 C84 1.516(16) .
