#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:54:54 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716399.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_7716399
loop_
_publ_author_name
'Wang, Yiyao'
'Liu, Xing'
'Zhou, Jian'
'Zou, Hua-Hong'
_publ_section_title
;
 New types of open-framework vanadium borophosphates with photocatalytic
 properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11778
_journal_page_last               11786
_journal_paper_doi               10.1039/d4dt01330a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C16 H102 B6 Co2 N8 O96 P12 V12'
_chemical_formula_weight         3108.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.081(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.079(2)
_cell_length_b                   19.818(3)
_cell_length_c                   17.002(3)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.45
_cell_volume                     5150.2(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70769
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.665
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   0.853
_exptl_transmission_factor_min   0.847
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11799
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1177P)²+16.8857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9222
_reflns_number_total             11799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01330a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7716397--7716399.cif.'
_cod_original_cell_volume        5150.3(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H102 O96 N8 V12 B6 P12 Co2'
_cod_database_code               7716399
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.860
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.28275(5) 0.37656(4) 0.35987(5) 0.02206(19) Uani 1 1 d . . . . .
V2 V 0.35327(5) 0.24134(4) 0.43592(5) 0.0252(2) Uani 1 1 d . . . . .
V3 V 0.21785(5) 0.46741(5) 0.58983(5) 0.0261(2) Uani 1 1 d . . . . .
V4 V 0.39606(5) 0.40073(5) 0.65844(6) 0.0288(2) Uani 1 1 d . . . . .
V5 V 0.57393(5) 0.35218(5) 0.35982(5) 0.0246(2) Uani 1 1 d . . . . .
V6 V 0.46131(5) 0.40498(5) 0.19220(5) 0.0267(2) Uani 1 1 d . . . . .
P1 P 0.11725(7) 0.39918(7) 0.42232(8) 0.0226(3) Uani 1 1 d . . . . .
P2 P 0.35433(8) 0.24378(7) 0.62006(8) 0.0271(3) Uani 1 1 d . . . . .
P3 P 0.50413(8) 0.20129(7) 0.36411(9) 0.0300(3) Uani 1 1 d . . . . .
P4 P 0.76741(7) 0.38239(7) 0.35681(8) 0.0261(3) Uani 1 1 d . . . . .
P5 P 0.53756(10) 0.54260(9) 0.15850(10) 0.0414(4) Uani 1 1 d . . . . .
P6 P 0.26989(8) 0.36062(8) 0.17044(8) 0.0303(3) Uani 1 1 d . . . . .
O1 O 0.0195(2) 0.39308(19) 0.3886(2) 0.0289(8) Uani 1 1 d . . . . .
O2 O 0.1430(2) 0.46426(19) 0.4738(2) 0.0325(9) Uani 1 1 d . . . . .
O3 O 0.1538(2) 0.33882(19) 0.4818(2) 0.0262(8) Uani 1 1 d . . . . .
O4 O 0.1611(2) 0.39868(19) 0.3541(2) 0.0271(8) Uani 1 1 d . . . . .
O5 O 0.2601(2) 0.26888(19) 0.5717(2) 0.0280(8) Uani 1 1 d . . . . .
O6 O 0.3462(2) 0.1855(2) 0.6728(2) 0.0332(9) Uani 1 1 d . . . . .
O7 O 0.4042(2) 0.3024(2) 0.6730(3) 0.0376(9) Uani 1 1 d . . . . .
O8 O 0.3994(2) 0.2252(2) 0.5560(2) 0.0392(10) Uani 1 1 d . . . . .
O9 O 0.4660(2) 0.2013(2) 0.4366(3) 0.0391(10) Uani 1 1 d . . . . .
O10 O 0.4298(2) 0.2223(2) 0.2842(2) 0.0328(8) Uani 1 1 d . . . . .
O11 O 0.5766(2) 0.2543(2) 0.3809(3) 0.0399(10) Uani 1 1 d . . . . .
O12 O 0.5390(3) 0.1343(2) 0.3500(3) 0.0536(12) Uani 1 1 d . . . . .
O13 O 0.6990(2) 0.3363(2) 0.3755(2) 0.0341(9) Uani 1 1 d . . . . .
O14 O 0.8406(2) 0.3415(2) 0.3448(3) 0.0342(9) Uani 1 1 d . . . . .
O15 O 0.7988(2) 0.4350(2) 0.4261(2) 0.0344(9) Uani 1 1 d . . . . .
O16 O 0.7215(2) 0.4225(2) 0.2753(2) 0.0296(8) Uani 1 1 d . . . . .
O17 O 0.6191(2) 0.4948(2) 0.1867(2) 0.0393(10) Uani 1 1 d . . . . .
O18 O 0.5500(3) 0.6001(2) 0.2212(3) 0.0503(12) Uani 1 1 d . . . . .
O19 O 0.4571(2) 0.5003(2) 0.1579(3) 0.0420(10) Uani 1 1 d . . . . .
O20 O 0.5303(3) 0.5692(3) 0.0734(3) 0.0639(15) Uani 1 1 d . . . . .
O21 O 0.3215(2) 0.2935(2) 0.1983(2) 0.0310(8) Uani 1 1 d . . . . .
O22 O 0.3336(2) 0.4140(2) 0.1591(3) 0.0383(9) Uani 1 1 d . . . . .
O23 O 0.1984(2) 0.3469(2) 0.0903(2) 0.0433(11) Uani 1 1 d . . . . .
O24 O 0.2316(2) 0.3821(2) 0.2382(2) 0.0379(10) Uani 1 1 d . . . . .
O25 O 0.2838(2) 0.38934(18) 0.5722(2) 0.0265(8) Uani 1 1 d . . . . .
O26 O 0.2927(2) 0.32133(18) 0.4574(2) 0.0243(7) Uani 1 1 d . . . . .
O27 O 0.3567(2) 0.30205(18) 0.3467(2) 0.0250(7) Uani 1 1 d . . . . .
O28 O 0.4582(2) 0.34198(18) 0.2801(2) 0.0254(7) Uani 1 1 d . . . . .
O29 O 0.3337(2) 0.48357(19) 0.6668(2) 0.0293(8) Uani 1 1 d . . . . .
O30 O 0.5730(2) 0.4219(2) 0.2786(2) 0.0294(8) Uani 1 1 d . . . . .
O31 O 0.3397(2) 0.4434(2) 0.3877(3) 0.0419(10) Uani 1 1 d . . . . .
O32 O 0.2801(3) 0.1856(2) 0.3981(3) 0.0499(11) Uani 1 1 d . . . . .
O33 O 0.1561(3) 0.4435(2) 0.6422(3) 0.0411(10) Uani 1 1 d . . . . .
O34 O 0.4718(3) 0.4188(3) 0.6199(3) 0.0563(14) Uani 1 1 d . . . . .
O35 O 0.5671(3) 0.3856(3) 0.4434(3) 0.0492(12) Uani 1 1 d . . . . .
O36 O 0.4813(3) 0.3627(3) 0.1206(3) 0.0452(11) Uani 1 1 d . . . . .
B1 B 0.2501(3) 0.3306(3) 0.5205(3) 0.0235(11) Uani 1 1 d . . . . .
B2 B 0.3921(3) 0.2915(3) 0.2788(4) 0.0254(12) Uani 1 1 d . . . . .
B3 B 0.6427(4) 0.4647(3) 0.2699(4) 0.0292(13) Uani 1 1 d . . . . .
Co1 Co 0.43069(4) 0.14699(4) 0.78290(4) 0.02622(18) Uani 1 1 d . . . . .
O37 O 0.5251(3) 0.1399(3) 0.7196(3) 0.0518(13) Uani 1 1 d D . . . .
H37A H 0.505(5) 0.125(4) 0.673(2) 0.078 Uiso 1 1 d D U . . .
H37B H 0.572(3) 0.124(4) 0.747(4) 0.078 Uiso 1 1 d D U . . .
O38 O 0.3853(3) 0.0487(2) 0.7389(3) 0.0416(10) Uani 1 1 d D . . . .
H38A H 0.428(2) 0.027(3) 0.765(4) 0.062 Uiso 1 1 d D U . . .
H38B H 0.339(2) 0.037(3) 0.746(5) 0.062 Uiso 1 1 d D U . . .
O39 O 0.4842(16) 0.2467(12) 0.8266(12) 0.055(6) Uani 0.5 1 d D U P A 1
H39A H 0.4947 0.2734 0.7858 0.065 Uiso 0.5 1 calc R U P A 1
C1 C 0.5039(17) 0.2755(14) 0.8980(14) 0.143(9) Uani 0.5 1 d D U P A 1
H1F H 0.5075 0.2403 0.9386 0.172 Uiso 0.5 1 calc R U P A 1
H1G H 0.4548 0.3039 0.8979 0.172 Uiso 0.5 1 calc R U P A 1
C2 C 0.586(2) 0.318(2) 0.9300(18) 0.134(10) Uani 0.5 1 d D U P A 1
H2F H 0.6376 0.2896 0.9421 0.161 Uiso 0.5 1 calc R U P A 1
H2G H 0.5891 0.3503 0.8877 0.161 Uiso 0.5 1 calc R U P A 1
N1 N 0.5864(15) 0.3532(11) 1.0015(13) 0.143(8) Uani 0.5 1 d D U P A 1
H1A H 0.5455 0.3850 0.9853 0.172 Uiso 0.5 1 calc R U P A 1
H1B H 0.5671 0.3242 1.0319 0.172 Uiso 0.5 1 calc R U P A 1
C3 C 0.6594(19) 0.3846(10) 1.0557(14) 0.150(10) Uani 0.5 1 d D U P A 1
H3A H 0.7045 0.3507 1.0759 0.180 Uiso 0.5 1 calc R U P A 1
H3B H 0.6434 0.4007 1.1030 0.180 Uiso 0.5 1 calc R U P A 1
C4 C 0.6985(14) 0.4431(10) 1.0219(19) 0.176(11) Uani 0.5 1 d D U P A 1
H4A H 0.7567 0.4520 1.0594 0.211 Uiso 0.5 1 calc R U P A 1
H4B H 0.7047 0.4299 0.9690 0.211 Uiso 0.5 1 calc R U P A 1
N2 N 0.6490(7) 0.5033(6) 1.0110(7) 0.048(3) Uani 0.5 1 d D U P A 1
H2A H 0.6757 0.5353 0.9911 0.073 Uiso 0.5 1 calc R U P A 1
H2B H 0.5960 0.4960 0.9756 0.073 Uiso 0.5 1 calc R U P A 1
H2C H 0.6442 0.5165 1.0595 0.073 Uiso 0.5 1 calc R U P A 1
O39B O 0.4779(15) 0.2413(13) 0.8188(14) 0.045(5) Uani 0.5 1 d . U P A 2
H39B H 0.4533 0.2673 0.8513 0.055 Uiso 0.5 1 calc R U P A 2
H39C H 0.5240 0.2582 0.8027 0.055 Uiso 0.5 1 calc R U P A 2
O5W O 0.6846(8) 0.3763(7) 1.1066(8) 0.077(4) Uani 0.5 1 d . . P B 2
O6W O 0.4067(14) 0.1988(9) 1.1030(9) 0.138(8) Uani 0.5 1 d . . P C 2
O7W O 0.589(2) 0.3118(13) 0.947(2) 0.27(3) Uani 0.5 1 d . . P D 2
O8W O 0.4273(16) 0.2995(12) 0.9553(13) 0.149(7) Uani 0.5 1 d . U P E 2
O40 O 0.324(8) 0.399(3) 0.984(3) 0.17(3) Uani 0.1 1 d D U P F 1
H40A H 0.2855 0.4269 0.9653 0.249 Uiso 0.1 1 calc R U P F 1
O40B O 0.2800(13) 0.2756(10) 0.9856(11) 0.175(8) Uani 0.6 1 d D U P F 2
H40B H 0.2558 0.2825 1.0208 0.262 Uiso 0.6 1 calc R U P F 2
O40C O 0.2411(17) 0.3889(14) 0.9511(17) 0.098(8) Uani 0.3 1 d D U P F 3
H40C H 0.2681 0.4246 0.9594 0.147 Uiso 0.4 1 calc R U P F 3
C5 C 0.2958(15) 0.3384(12) 0.9519(10) 0.272(12) Uani 1 1 d D U . . .
C6 C 0.2893(14) 0.3321(15) 0.8615(11) 0.263(11) Uani 1 1 d D U . . .
H6A H 0.2994 0.3759 0.8406 0.316 Uiso 1 1 calc R U . . .
H6B H 0.3342 0.3015 0.8559 0.316 Uiso 1 1 calc R U . . .
N3 N 0.2059(9) 0.3077(11) 0.8138(9) 0.218(7) Uani 1 1 d D U . . .
H3C H 0.1941 0.2711 0.8388 0.261 Uiso 1 1 calc R U . . .
H3D H 0.1662 0.3388 0.8147 0.261 Uiso 1 1 calc R U . . .
C7 C 0.1953(9) 0.2919(10) 0.7343(7) 0.163(7) Uani 1 1 d D U . . .
H7A H 0.2394 0.2588 0.7332 0.196 Uiso 1 1 calc R U . . .
H7B H 0.2068 0.3321 0.7068 0.196 Uiso 1 1 calc R U . . .
C8 C 0.1087(12) 0.2650(13) 0.6852(8) 0.199(9) Uani 1 1 d D U . . .
H8A H 0.1043 0.2189 0.7025 0.239 Uiso 1 1 calc R U . . .
H8B H 0.0639 0.2910 0.6987 0.239 Uiso 1 1 calc R U . . .
N4 N 0.0916(7) 0.2655(9) 0.6038(7) 0.186(8) Uani 1 1 d D U . . .
H4C H 0.0385 0.2485 0.5800 0.279 Uiso 1 1 calc R U . . .
H4D H 0.0936 0.3077 0.5867 0.279 Uiso 1 1 calc R U . . .
H4E H 0.1311 0.2407 0.5902 0.279 Uiso 1 1 calc R U . . .
O41 O 0.1035(15) 0.2018(12) 0.1224(16) 0.186(11) Uani 0.5 1 d D U P G 1
H41A H 0.1160 0.2333 0.0969 0.278 Uiso 0.5 1 calc R U P G 1
C9 C 0.1392(13) 0.2113(9) 0.2015(16) 0.105(7) Uani 0.5 1 d D U P G 1
H9A H 0.1120 0.2502 0.2180 0.126 Uiso 0.5 1 calc R U P G 1
H9B H 0.2007 0.2218 0.2121 0.126 Uiso 0.5 1 calc R U P G 1
C10 C 0.1319(15) 0.1521(10) 0.2548(14) 0.161(9) Uani 0.5 1 d D U P G 1
H10A H 0.1677 0.1588 0.3118 0.194 Uiso 0.5 1 calc R U P G 1
H10B H 0.0717 0.1449 0.2532 0.194 Uiso 0.5 1 calc R U P G 1
N5 N 0.1651(14) 0.0938(10) 0.2162(14) 0.168(8) Uani 0.5 1 d D U P G 1
H5A H 0.1218 0.0768 0.1745 0.202 Uiso 0.5 1 calc R U P G 1
H5B H 0.2073 0.1077 0.1964 0.202 Uiso 0.5 1 calc R U P G 1
C11 C 0.1972(12) 0.0446(11) 0.2764(18) 0.137(8) Uani 0.5 1 d D U P G 1
H11A H 0.1810 0.0002 0.2525 0.164 Uiso 0.5 1 calc R U P G 1
H11B H 0.1719 0.0506 0.3208 0.164 Uiso 0.5 1 calc R U P G 1
C12 C 0.2959(12) 0.0501(12) 0.3103(15) 0.132(8) Uani 0.5 1 d D U P G 1
H12A H 0.3133 0.0971 0.3167 0.158 Uiso 0.5 1 calc R U P G 1
H12B H 0.3168 0.0284 0.3640 0.158 Uiso 0.5 1 calc R U P G 1
N6 N 0.3309(11) 0.0191(9) 0.2558(11) 0.092(5) Uani 0.5 1 d D U P G 1
H6C H 0.3889 0.0218 0.2748 0.138 Uiso 0.5 1 calc R U P G 1
H6D H 0.3148 -0.0241 0.2505 0.138 Uiso 0.5 1 calc R U P G 1
H6E H 0.3116 0.0393 0.2068 0.138 Uiso 0.5 1 calc R U P G 1
O9W O 0.078(3) 0.4925(17) 0.908(2) 0.152(15) Uani 0.25 1 d . U P H 2
O9B O 0.136(2) 0.4479(11) 0.9780(15) 0.129(14) Uani 0.25 1 d . U P H 2
O10W O 0.143(2) 0.2169(17) 0.0711(19) 0.216(11) Uani 0.5 1 d . U P I 2
O10B O 0.0819(8) 0.2537(12) 0.1001(14) 0.130(8) Uani 0.5 1 d . U P I 2
O11W O 0.2613(15) 0.0802(11) 0.0868(12) 0.140(7) Uani 0.5 1 d . U P J 2
O1W O 0.5000 0.5000 0.5000 0.0600(18) Uani 1 2 d S . P . .
O2W O 0.4703(4) 0.0853(4) 0.0405(4) 0.087(2) Uani 1 1 d . . . . .
O3W O 0.4848(5) 0.0495(4) 0.2200(6) 0.104(2) Uani 1 1 d . . . . .
O4W O 0.5108(10) 0.0972(6) 0.5623(6) 0.185(6) Uani 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 V1 O27 110.34(18) . . ?
O31 V1 O26 108.98(19) . . ?
O27 V1 O26 77.33(14) . . ?
O31 V1 O4 107.39(19) . . ?
O27 V1 O4 142.23(15) . . ?
O26 V1 O4 89.16(14) . . ?
O31 V1 O24 106.1(2) . . ?
O27 V1 O24 89.55(15) . . ?
O26 V1 O24 144.86(18) . . ?
O4 V1 O24 81.51(15) . . ?
O31 V1 V2 120.10(15) . . ?
O27 V1 V2 38.84(10) . . ?
O26 V1 V2 38.95(10) . . ?
O4 V1 V2 116.71(11) . . ?
O24 V1 V2 118.24(14) . . ?
O32 V2 O27 108.0(2) . . ?
O32 V2 O26 106.8(2) . . ?
O27 V2 O26 77.34(14) . . ?
O32 V2 O8 107.4(2) . . ?
O27 V2 O8 144.44(18) . . ?
O26 V2 O8 89.26(16) . . ?
O32 V2 O9 106.6(2) . . ?
O27 V2 O9 90.30(15) . . ?
O26 V2 O9 146.55(17) . . ?
O8 V2 O9 83.01(16) . . ?
O32 V2 V1 107.95(18) . . ?
O27 V2 V1 38.88(10) . . ?
O26 V2 V1 38.91(10) . . ?
O8 V2 V1 123.71(13) . . ?
O9 V2 V1 125.26(13) . . ?
O33 V3 O29 107.80(19) . . ?
O33 V3 O25 108.2(2) . . ?
O29 V3 O25 77.35(15) . . ?
O33 V3 O15 106.7(2) . 3_666 ?
O29 V3 O15 89.52(16) . 3_666 ?
O25 V3 O15 144.97(17) . 3_666 ?
O33 V3 O2 104.9(2) . . ?
O29 V3 O2 147.25(17) . . ?
O25 V3 O2 90.74(15) . . ?
O15 V3 O2 82.99(16) 3_666 . ?
O33 V3 V4 109.41(16) . . ?
O29 V3 V4 38.78(11) . . ?
O25 V3 V4 38.90(10) . . ?
O15 V3 V4 123.65(11) 3_666 . ?
O2 V3 V4 125.54(12) . . ?
O34 V4 O29 108.4(2) . . ?
O34 V4 O25 111.3(2) . . ?
O29 V4 O25 77.04(15) . . ?
O34 V4 O18 106.5(2) . 3_666 ?
O29 V4 O18 90.11(18) . 3_666 ?
O25 V4 O18 142.13(19) . 3_666 ?
O34 V4 O7 104.2(2) . . ?
O29 V4 O7 147.28(17) . . ?
O25 V4 O7 89.41(16) . . ?
O18 V4 O7 82.53(18) 3_666 . ?
O34 V4 V3 119.63(16) . . ?
O29 V4 V3 38.54(10) . . ?
O25 V4 V3 38.84(11) . . ?
O18 V4 V3 117.59(16) 3_666 . ?
O7 V4 V3 119.85(11) . . ?
O35 V5 O28 110.33(19) . . ?
O35 V5 O30 110.3(2) . . ?
O28 V5 O30 77.54(14) . . ?
O35 V5 O13 107.1(2) . . ?
O28 V5 O13 142.56(16) . . ?
O30 V5 O13 89.54(15) . . ?
O35 V5 O11 104.5(2) . . ?
O28 V5 O11 89.24(16) . . ?
O30 V5 O11 145.18(18) . . ?
O13 V5 O11 81.63(16) . . ?
O35 V5 V6 120.17(16) . . ?
O28 V5 V6 38.83(10) . . ?
O30 V5 V6 39.01(10) . . ?
O13 V5 V6 117.81(12) . . ?
O11 V5 V6 118.76(13) . . ?
O36 V6 O28 107.9(2) . . ?
O36 V6 O22 105.7(2) . . ?
O28 V6 O22 90.29(15) . . ?
O36 V6 O30 107.88(19) . . ?
O28 V6 O30 76.86(15) . . ?
O22 V6 O30 146.30(18) . . ?
O36 V6 O19 105.9(2) . . ?
O28 V6 O19 146.05(18) . . ?
O22 V6 O19 83.74(17) . . ?
O30 V6 O19 89.84(16) . . ?
O36 V6 V5 109.41(17) . . ?
O28 V6 V5 38.45(10) . . ?
O22 V6 V5 124.40(13) . . ?
O30 V6 V5 38.70(11) . . ?
O19 V6 V5 124.16(12) . . ?
O1 P1 O4 112.5(2) . . ?
O1 P1 O2 110.4(2) . . ?
O4 P1 O2 109.2(2) . . ?
O1 P1 O3 109.0(2) . . ?
O4 P1 O3 108.43(19) . . ?
O2 P1 O3 107.0(2) . . ?
O6 P2 O8 113.0(2) . . ?
O6 P2 O7 111.2(2) . . ?
O8 P2 O7 108.8(2) . . ?
O6 P2 O5 108.1(2) . . ?
O8 P2 O5 107.4(2) . . ?
O7 P2 O5 108.2(2) . . ?
O12 P3 O11 109.8(3) . . ?
O12 P3 O9 113.2(3) . . ?
O11 P3 O9 108.7(3) . . ?
O12 P3 O10 108.8(3) . . ?
O11 P3 O10 108.2(2) . . ?
O9 P3 O10 108.0(2) . . ?
O14 P4 O15 112.8(2) . . ?
O14 P4 O13 110.5(2) . . ?
O15 P4 O13 109.3(2) . . ?
O14 P4 O16 109.2(2) . . ?
O15 P4 O16 106.6(2) . . ?
O13 P4 O16 108.2(2) . . ?
O20 P5 O18 111.2(3) . . ?
O20 P5 O19 111.6(3) . . ?
O18 P5 O19 109.8(3) . . ?
O20 P5 O17 108.2(3) . . ?
O18 P5 O17 108.7(2) . . ?
O19 P5 O17 107.1(2) . . ?
O23 P6 O24 111.1(2) . . ?
O23 P6 O22 111.3(2) . . ?
O24 P6 O22 110.2(3) . . ?
O23 P6 O21 107.8(2) . . ?
O24 P6 O21 108.0(2) . . ?
O22 P6 O21 108.3(2) . . ?
P1 O1 Co1 136.0(2) . 4_565 ?
P1 O2 V3 124.6(2) . . ?
B1 O3 P1 120.1(3) . . ?
P1 O4 V1 130.1(2) . . ?
B1 O5 P2 118.8(3) . . ?
P2 O6 Co1 131.9(2) . . ?
P2 O7 V4 132.5(2) . . ?
P2 O8 V2 126.1(2) . . ?
P3 O9 V2 126.1(2) . . ?
B2 O10 P3 119.1(3) . . ?
P3 O11 V5 132.1(2) . . ?
P4 O13 V5 130.0(2) . . ?
P4 O14 Co1 136.1(3) . 4_665 ?
P4 O15 V3 124.5(2) . 3_666 ?
B3 O16 P4 119.6(3) . . ?
B3 O17 P5 118.7(4) . . ?
P5 O18 V4 129.9(3) . 3_666 ?
P5 O19 V6 124.7(2) . . ?
B2 O21 P6 119.1(3) . . ?
P6 O22 V6 125.7(2) . . ?
P6 O24 V1 129.8(2) . . ?
B1 O25 V3 127.4(3) . . ?
B1 O25 V4 129.0(3) . . ?
V3 O25 V4 102.26(17) . . ?
B1 O26 V1 128.5(3) . . ?
B1 O26 V2 128.2(3) . . ?
V1 O26 V2 102.14(15) . . ?
B2 O27 V2 129.9(3) . . ?
B2 O27 V1 127.1(3) . . ?
V2 O27 V1 102.28(15) . . ?
B2 O28 V5 128.2(3) . . ?
B2 O28 V6 128.2(3) . . ?
V5 O28 V6 102.73(15) . . ?
B3 O29 V3 126.3(3) 3_666 . ?
B3 O29 V4 128.8(3) 3_666 . ?
V3 O29 V4 102.68(17) . . ?
B3 O30 V5 130.6(3) . . ?
B3 O30 V6 125.5(3) . . ?
V5 O30 V6 102.28(16) . . ?
O26 B1 O25 112.0(4) . . ?
O26 B1 O5 109.8(4) . . ?
O25 B1 O5 110.7(4) . . ?
O26 B1 O3 110.6(4) . . ?
O25 B1 O3 108.7(4) . . ?
O5 B1 O3 104.9(4) . . ?
O27 B2 O28 110.7(4) . . ?
O27 B2 O21 110.7(4) . . ?
O28 B2 O21 109.9(4) . . ?
O27 B2 O10 109.7(4) . . ?
O28 B2 O10 110.5(4) . . ?
O21 B2 O10 105.2(4) . . ?
O30 B3 O29 111.8(5) . 3_666 ?
O30 B3 O17 111.0(4) . . ?
O29 B3 O17 110.9(5) 3_666 . ?
O30 B3 O16 109.5(5) . . ?
O29 B3 O16 109.2(4) 3_666 . ?
O17 B3 O16 104.2(4) . . ?
O39B Co1 O14 90.0(7) . 4_566 ?
O39B Co1 O1 89.9(7) . 4_666 ?
O14 Co1 O1 90.26(15) 4_566 4_666 ?
O39B Co1 O6 90.7(7) . . ?
O14 Co1 O6 93.03(15) 4_566 . ?
O1 Co1 O6 176.65(15) 4_666 . ?
O39B Co1 O37 87.4(7) . . ?
O14 Co1 O37 177.3(2) 4_566 . ?
O1 Co1 O37 90.30(15) 4_666 . ?
O6 Co1 O37 86.44(16) . . ?
O39B Co1 O38 176.1(7) . . ?
O14 Co1 O38 93.61(16) 4_566 . ?
O1 Co1 O38 91.31(16) 4_666 . ?
O6 Co1 O38 87.86(16) . . ?
O37 Co1 O38 89.0(2) . . ?
O14 Co1 O39 89.5(7) 4_566 . ?
O1 Co1 O39 87.6(6) 4_666 . ?
O6 Co1 O39 93.0(6) . . ?
O37 Co1 O39 87.9(7) . . ?
O38 Co1 O39 176.8(7) . . ?
Co1 O37 H37A 113(6) . . ?
Co1 O37 H37B 114(6) . . ?
H37A O37 H37B 116(2) . . ?
Co1 O38 H38A 99(5) . . ?
Co1 O38 H38B 115(6) . . ?
H38A O38 H38B 115(2) . . ?
C1 O39 Co1 132.4(18) . . ?
C1 O39 H39A 113.8 . . ?
Co1 O39 H39A 113.8 . . ?
O39 C1 C2 121.0(18) . . ?
O39 C1 H1F 107.1 . . ?
C2 C1 H1F 107.1 . . ?
O39 C1 H1G 107.1 . . ?
C2 C1 H1G 107.1 . . ?
H1F C1 H1G 106.8 . . ?
N1 C2 C1 110.5(16) . . ?
N1 C2 H2F 109.5 . . ?
C1 C2 H2F 109.5 . . ?
N1 C2 H2G 109.5 . . ?
C1 C2 H2G 109.5 . . ?
H2F C2 H2G 108.1 . . ?
C3 N1 C2 125(2) . . ?
C3 N1 H1A 106.2 . . ?
C2 N1 H1A 106.2 . . ?
C3 N1 H1B 106.2 . . ?
C2 N1 H1B 106.2 . . ?
H1A N1 H1B 106.4 . . ?
N1 C3 C4 117.0(15) . . ?
N1 C3 H3A 108.0 . . ?
C4 C3 H3A 108.0 . . ?
N1 C3 H3B 108.0 . . ?
C4 C3 H3B 108.0 . . ?
H3A C3 H3B 107.3 . . ?
N2 C4 C3 114.3(17) . . ?
N2 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co1 O39B H39B 120.0 . . ?
Co1 O39B H39C 120.0 . . ?
H39B O39B H39C 120.0 . . ?
C5 O40 H40A 109.5 . . ?
C5 O40B H40B 109.5 . . ?
C5 O40C H40C 109.5 . . ?
O40C C5 C6 102(2) . . ?
O40 C5 C6 114(2) . . ?
O40B C5 C6 111.8(19) . . ?
N3 C6 C5 111.3(13) . . ?
N3 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 N3 C6 117.1(12) . . ?
C7 N3 H3C 108.0 . . ?
C6 N3 H3C 108.0 . . ?
C7 N3 H3D 108.0 . . ?
C6 N3 H3D 108.0 . . ?
H3C N3 H3D 107.3 . . ?
N3 C7 C8 116.9(11) . . ?
N3 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
N3 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N4 C8 C7 116.1(12) . . ?
N4 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
N4 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 N4 H4C 109.5 . . ?
C8 N4 H4D 109.5 . . ?
H4C N4 H4D 109.5 . . ?
C8 N4 H4E 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C9 O41 H41A 109.5 . . ?
O41 C9 C10 114.5(14) . . ?
O41 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
O41 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N5 C10 C9 103.3(14) . . ?
N5 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
N5 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C11 N5 C10 108.5(15) . . ?
C11 N5 H5A 110.0 . . ?
C10 N5 H5A 110.0 . . ?
C11 N5 H5B 110.0 . . ?
C10 N5 H5B 110.0 . . ?
H5A N5 H5B 108.4 . . ?
N5 C11 C12 109.7(15) . . ?
N5 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N6 C12 C11 108.2(14) . . ?
N6 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
N6 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C12 N6 H6C 109.5 . . ?
C12 N6 H6D 109.5 . . ?
H6C N6 H6D 109.5 . . ?
C12 N6 H6E 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O31 1.596(4) . ?
V1 O27 1.952(3) . ?
V1 O26 1.952(3) . ?
V1 O4 1.977(3) . ?
V1 O24 1.978(4) . ?
V1 V2 3.0379(13) . ?
V2 O32 1.597(4) . ?
V2 O27 1.950(4) . ?
V2 O26 1.953(3) . ?
V2 O8 1.969(4) . ?
V2 O9 1.975(4) . ?
V3 O33 1.598(4) . ?
V3 O29 1.942(3) . ?
V3 O25 1.951(4) . ?
V3 O15 1.959(4) 3_666 ?
V3 O2 1.968(4) . ?
V3 V4 3.0403(12) . ?
V4 O34 1.592(4) . ?
V4 O29 1.952(4) . ?
V4 O25 1.954(3) . ?
V4 O18 1.959(5) 3_666 ?
V4 O7 1.963(4) . ?
V5 O35 1.602(4) . ?
V5 O28 1.943(3) . ?
V5 O30 1.951(4) . ?
V5 O13 1.970(3) . ?
V5 O11 1.971(4) . ?
V5 V6 3.0483(12) . ?
V6 O36 1.591(4) . ?
V6 O28 1.959(4) . ?
V6 O22 1.962(4) . ?
V6 O30 1.964(3) . ?
V6 O19 1.971(4) . ?
P1 O1 1.501(3) . ?
P1 O4 1.533(4) . ?
P1 O2 1.541(4) . ?
P1 O3 1.559(4) . ?
P2 O6 1.493(4) . ?
P2 O8 1.530(4) . ?
P2 O7 1.535(4) . ?
P2 O5 1.564(3) . ?
P3 O12 1.489(4) . ?
P3 O11 1.529(4) . ?
P3 O9 1.538(4) . ?
P3 O10 1.562(4) . ?
P4 O14 1.494(4) . ?
P4 O15 1.536(4) . ?
P4 O13 1.537(4) . ?
P4 O16 1.569(4) . ?
P5 O20 1.510(5) . ?
P5 O18 1.530(5) . ?
P5 O19 1.539(4) . ?
P5 O17 1.568(5) . ?
P6 O23 1.510(4) . ?
P6 O24 1.525(4) . ?
P6 O22 1.526(4) . ?
P6 O21 1.562(4) . ?
O1 Co1 2.075(3) 4_565 ?
O3 B1 1.491(6) . ?
O5 B1 1.482(7) . ?
O6 Co1 2.086(4) . ?
O10 B2 1.489(7) . ?
O14 Co1 2.051(4) 4_665 ?
O15 V3 1.959(4) 3_666 ?
O16 B3 1.497(7) . ?
O17 B3 1.472(7) . ?
O18 V4 1.959(5) 3_666 ?
O21 B2 1.482(6) . ?
O25 B1 1.457(7) . ?
O26 B1 1.452(6) . ?
O27 B2 1.452(6) . ?
O28 B2 1.456(6) . ?
O29 B3 1.449(7) 3_666 ?
O30 B3 1.449(7) . ?
B3 O29 1.449(7) 3_666 ?
Co1 O39B 2.04(2) . ?
Co1 O14 2.051(4) 4_566 ?
Co1 O1 2.075(3) 4_666 ?
Co1 O37 2.121(4) . ?
Co1 O38 2.133(5) . ?
Co1 O39 2.19(2) . ?
O37 H37A 0.821(10) . ?
O37 H37B 0.820(10) . ?
O38 H38A 0.822(10) . ?
O38 H38B 0.823(10) . ?
O39 C1 1.289(18) . ?
O39 H39A 0.9300 . ?
C1 C2 1.526(10) . ?
C1 H1F 0.9700 . ?
C1 H1G 0.9700 . ?
C2 N1 1.398(18) . ?
C2 H2F 0.9700 . ?
C2 H2G 0.9700 . ?
N1 C3 1.393(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C3 C4 1.515(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.415(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
O39B H39B 0.9300 . ?
O39B H39C 0.9300 . ?
O40 C5 1.33(2) . ?
O40 H40A 0.8200 . ?
O40B C5 1.427(17) . ?
O40B H40B 0.8200 . ?
O40C C5 1.330(19) . ?
O40C H40C 0.8200 . ?
C5 C6 1.512(10) . ?
C6 N3 1.419(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N3 C7 1.347(12) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
C7 C8 1.482(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.324(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
O41 C9 1.303(16) . ?
O41 H41A 0.8200 . ?
C9 C10 1.510(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N5 1.506(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N5 C11 1.391(18) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
C11 C12 1.514(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N6 1.369(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8900 . ?
O9W O9B 1.54(5) . ?
O10W O10B 1.42(4) . ?
