#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:54:54 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716398.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_7716398
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 Mn2 N8 O96 P12 V12'
_chemical_formula_weight         3100.67
_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                 107.862(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1859(11)
_cell_length_b                   19.7736(14)
_cell_length_c                   17.0970(12)
_cell_measurement_reflns_used    71886
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.449
_cell_measurement_theta_min      2.644
_cell_volume                     5208.2(6)
_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 0.993
_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  0.0719
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.449
_diffrn_reflns_theta_min         2.644
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   0.845
_exptl_transmission_factor_min   0.803
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13042
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0657
_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)+(0.1055P)²+26.7818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9941
_reflns_number_total             13042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01330a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7716397--7716399.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H102 O96 N8 V12 B6 P12 Mn2'
_cod_database_code               7716398
_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   0.814
_shelx_estimated_absorpt_t_max   0.854
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 0.28357(5) 0.37701(4) 0.35737(5) 0.02040(18) Uani 1 1 d . . . . .
V2 V 0.35238(5) 0.24096(4) 0.43203(5) 0.02221(18) Uani 1 1 d . . . . .
V3 V 0.22071(5) 0.46764(4) 0.58833(5) 0.02305(19) Uani 1 1 d . . . . .
V4 V 0.39701(5) 0.39993(4) 0.65651(5) 0.02409(19) Uani 1 1 d . . . . .
V5 V 0.57142(5) 0.35257(4) 0.35699(5) 0.02132(18) Uani 1 1 d . . . . .
V6 V 0.46145(5) 0.40662(4) 0.19113(5) 0.02221(18) Uani 1 1 d . . . . .
P1 P 0.12046(7) 0.40090(6) 0.42155(7) 0.0203(2) Uani 1 1 d . . . . .
P2 P 0.35472(8) 0.24286(7) 0.61541(7) 0.0234(3) Uani 1 1 d . . . . .
P3 P 0.50192(9) 0.20053(7) 0.35888(8) 0.0268(3) Uani 1 1 d . . . . .
P4 P 0.76463(8) 0.38236(7) 0.35569(8) 0.0236(3) Uani 1 1 d . . . . .
P5 P 0.53844(10) 0.54543(8) 0.16023(9) 0.0368(4) Uani 1 1 d . . . . .
P6 P 0.27064(8) 0.36262(8) 0.16870(8) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.0231(2) 0.39551(18) 0.3895(2) 0.0235(7) Uani 1 1 d . . . . .
O2 O 0.1482(2) 0.46628(18) 0.4727(2) 0.0275(7) Uani 1 1 d . . . . .
O3 O 0.1563(2) 0.33961(18) 0.48070(19) 0.0220(7) Uani 1 1 d . . . . .
O4 O 0.1630(2) 0.39974(18) 0.3529(2) 0.0244(7) Uani 1 1 d . . . . .
O5 O 0.2611(2) 0.26869(18) 0.5683(2) 0.0247(7) Uani 1 1 d . . . . .
O6 O 0.3465(2) 0.1833(2) 0.6668(2) 0.0308(8) Uani 1 1 d . . . . .
O7 O 0.4046(2) 0.30108(19) 0.6687(2) 0.0301(8) Uani 1 1 d . . . . .
O8 O 0.3994(3) 0.2244(2) 0.5510(2) 0.0329(8) Uani 1 1 d . . . . .
O9 O 0.4629(3) 0.1988(2) 0.4303(2) 0.0342(9) Uani 1 1 d . . . . .
O10 O 0.4286(2) 0.22245(19) 0.2795(2) 0.0296(8) Uani 1 1 d . . . . .
O11 O 0.5735(2) 0.2544(2) 0.3771(3) 0.0350(9) Uani 1 1 d . . . . .
O12 O 0.5379(3) 0.1334(2) 0.3445(3) 0.0514(12) Uani 1 1 d . . . . .
O13 O 0.6953(2) 0.3356(2) 0.3718(2) 0.0297(8) Uani 1 1 d . . . . .
O14 O 0.8379(2) 0.3415(2) 0.3440(2) 0.0315(8) Uani 1 1 d . . . . .
O15 O 0.7949(2) 0.43387(19) 0.4260(2) 0.0321(8) Uani 1 1 d . . . . .
O16 O 0.7207(2) 0.42386(19) 0.2752(2) 0.0270(7) Uani 1 1 d . . . . .
O17 O 0.6193(3) 0.4970(2) 0.1879(2) 0.0334(9) Uani 1 1 d . . . . .
O18 O 0.5509(3) 0.6026(2) 0.2240(2) 0.0417(11) Uani 1 1 d . . . . .
O19 O 0.4582(3) 0.5031(2) 0.1588(2) 0.0348(9) Uani 1 1 d . . . . .
O20 O 0.5319(3) 0.5725(3) 0.0765(3) 0.0554(14) Uani 1 1 d . . . . .
O21 O 0.3212(2) 0.29435(19) 0.1956(2) 0.0279(8) Uani 1 1 d . . . . .
O22 O 0.3343(2) 0.4169(2) 0.1582(2) 0.0304(8) Uani 1 1 d . . . . .
O23 O 0.1996(3) 0.3499(2) 0.0884(2) 0.0398(10) Uani 1 1 d . . . . .
O24 O 0.2322(2) 0.3833(2) 0.2364(2) 0.0371(10) Uani 1 1 d . . . . .
O25 O 0.2864(2) 0.38948(17) 0.5696(2) 0.0224(7) Uani 1 1 d . . . . .
O26 O 0.2938(2) 0.32185(17) 0.45461(19) 0.0207(6) Uani 1 1 d . . . . .
O27 O 0.3556(2) 0.30181(17) 0.3429(2) 0.0221(7) Uani 1 1 d . . . . .
O28 O 0.4569(2) 0.34235(18) 0.2770(2) 0.0224(7) Uani 1 1 d . . . . .
O29 O 0.3352(2) 0.48281(17) 0.6661(2) 0.0239(7) Uani 1 1 d . . . . .
O30 O 0.5718(2) 0.42290(19) 0.2769(2) 0.0269(7) Uani 1 1 d . . . . .
O31 O 0.3412(2) 0.4438(2) 0.3851(2) 0.0332(8) Uani 1 1 d . . . . .
O32 O 0.2781(3) 0.1856(2) 0.3955(3) 0.0401(10) Uani 1 1 d . . . . .
O33 O 0.1578(2) 0.4428(2) 0.6388(2) 0.0351(9) Uani 1 1 d . . . . .
O34 O 0.4736(3) 0.4197(2) 0.6198(3) 0.0449(11) Uani 1 1 d . . . . .
O35 O 0.5648(3) 0.3862(2) 0.4397(2) 0.0389(10) Uani 1 1 d . . . . .
O36 O 0.4815(2) 0.3650(2) 0.1193(2) 0.0325(8) Uani 1 1 d . . . . .
B1 B 0.2517(3) 0.3309(3) 0.5175(3) 0.0212(10) Uani 1 1 d . . . . .
B2 B 0.3908(3) 0.2915(3) 0.2750(3) 0.0226(10) Uani 1 1 d . . . . .
B3 B 0.6426(4) 0.4655(3) 0.2702(3) 0.0259(11) Uani 1 1 d . . . . .
Mn1 Mn 0.43108(5) 0.14463(4) 0.78069(4) 0.02119(17) Uani 1 1 d . . . . .
O37 O 0.5278(3) 0.1332(3) 0.7143(3) 0.0482(13) Uani 1 1 d D . . . .
H37A H 0.514(5) 0.121(4) 0.6660(16) 0.072 Uiso 1 1 d D U . . .
H37B H 0.577(2) 0.121(4) 0.742(4) 0.072 Uiso 1 1 d D U . . .
O38 O 0.3840(3) 0.0414(2) 0.7386(2) 0.0354(9) Uani 1 1 d D . . . .
H38A H 0.430(2) 0.022(3) 0.763(4) 0.053 Uiso 1 1 d D U . . .
H38B H 0.342(2) 0.030(3) 0.753(4) 0.053 Uiso 1 1 d D U . . .
O39 O 0.4791(9) 0.2511(6) 0.8263(6) 0.033(3) Uani 0.5 1 d D U P A 1
H39A H 0.4810 0.2834 0.7858 0.039 Uiso 0.5 1 calc R U P A 1
C1 C 0.5040(14) 0.2716(11) 0.9024(11) 0.106(7) Uani 0.5 1 d D U P A 1
H1F H 0.5092 0.2305 0.9366 0.128 Uiso 0.5 1 calc R U P A 1
H1G H 0.4550 0.2979 0.9100 0.128 Uiso 0.5 1 calc R U P A 1
C2 C 0.5846(18) 0.313(2) 0.941(2) 0.130(11) Uani 0.5 1 d D U P A 1
H2F H 0.6347 0.2814 0.9575 0.156 Uiso 0.5 1 calc R U P A 1
H2G H 0.5937 0.3431 0.8981 0.156 Uiso 0.5 1 calc R U P A 1
N1 N 0.5857(13) 0.3513(9) 1.0072(12) 0.111(6) Uani 0.5 1 d D U P A 1
H1A H 0.5622 0.3252 1.0387 0.134 Uiso 0.5 1 calc R U P A 1
H1B H 0.5475 0.3856 0.9876 0.134 Uiso 0.5 1 calc R U P A 1
C3 C 0.6613(15) 0.3819(8) 1.0625(11) 0.104(7) Uani 0.5 1 d D U P A 1
H3A H 0.7082 0.3477 1.0792 0.125 Uiso 0.5 1 calc R U P A 1
H3B H 0.6478 0.3967 1.1126 0.125 Uiso 0.5 1 calc R U P A 1
C4 C 0.6932(14) 0.4421(9) 1.0250(16) 0.144(9) Uani 0.5 1 d D U P A 1
H4A H 0.7520 0.4533 1.0614 0.172 Uiso 0.5 1 calc R U P A 1
H4B H 0.6998 0.4270 0.9720 0.172 Uiso 0.5 1 calc R U P A 1
N2 N 0.6462(6) 0.5012(4) 1.0102(5) 0.0296(18) Uani 0.5 1 d D U P A 1
H2A H 0.6739 0.5321 0.9878 0.044 Uiso 0.5 1 calc R U P A 1
H2B H 0.5924 0.4930 0.9748 0.044 Uiso 0.5 1 calc R U P A 1
H2C H 0.6413 0.5176 1.0583 0.044 Uiso 0.5 1 calc R U P A 1
O39B O 0.4898(9) 0.2398(7) 0.8136(8) 0.032(3) Uani 0.5 1 d . U P A 2
H39B H 0.4687 0.2697 0.8467 0.039 Uiso 0.5 1 calc R U P A 2
H39C H 0.5373 0.2529 0.7955 0.039 Uiso 0.5 1 calc R U P A 2
O5W O 0.6850(6) 0.3755(6) 1.1105(6) 0.044(2) Uani 0.5 1 d . . P B 2
O6W O 0.3950(16) 0.1934(10) 1.1032(8) 0.167(12) Uani 0.5 1 d . . P C 2
O7W O 0.5994(12) 0.3152(11) 0.9331(12) 0.078(5) Uani 0.5 1 d . . P D 2
O8W O 0.4267(19) 0.2918(15) 0.9599(16) 0.180(10) Uani 0.5 1 d . U P E 2
O40 O 0.340(3) 0.385(2) 0.982(2) 0.17(2) Uani 0.2 1 d D U P F 1
H40A H 0.3074 0.4191 0.9678 0.258 Uiso 0.2 1 calc R U P F 1
O40B O 0.2760(14) 0.2744(10) 0.9851(12) 0.047(6) Uani 0.2 1 d D U P F 2
H40B H 0.2516 0.2874 1.0192 0.071 Uiso 0.2 1 calc R U P F 2
O40C O 0.2425(8) 0.3830(6) 0.9547(6) 0.074(3) Uani 0.6 1 d D U P F 3
H40C H 0.2698 0.4198 0.9634 0.112 Uiso 0.6 1 calc R U P F 3
C5 C 0.2989(9) 0.3306(7) 0.9464(7) 0.127(5) Uani 1 1 d D U . . .
C6 C 0.2891(7) 0.3255(7) 0.8559(6) 0.105(4) Uani 1 1 d D U . . .
H6A H 0.3009 0.3702 0.8355 0.126 Uiso 1 1 calc R U . . .
H6B H 0.3322 0.2930 0.8477 0.126 Uiso 1 1 calc R U . . .
N3 N 0.2026(6) 0.3035(7) 0.8093(6) 0.124(4) Uani 1 1 d D U . . .
H3C H 0.1894 0.2660 0.8337 0.149 Uiso 1 1 calc R U . . .
H3D H 0.1643 0.3365 0.8120 0.149 Uiso 1 1 calc R U . . .
C7 C 0.1906(6) 0.2889(6) 0.7271(5) 0.092(3) Uani 1 1 d D U . . .
H7A H 0.2297 0.2512 0.7241 0.110 Uiso 1 1 calc R U . . .
H7B H 0.2083 0.3288 0.7012 0.110 Uiso 1 1 calc R U . . .
C8 C 0.1005(8) 0.2702(9) 0.6785(6) 0.120(5) Uani 1 1 d D U . . .
H8A H 0.0842 0.2279 0.7010 0.144 Uiso 1 1 calc R U . . .
H8B H 0.0604 0.3062 0.6844 0.144 Uiso 1 1 calc R U . . .
N4 N 0.0911(5) 0.2612(6) 0.5974(5) 0.122(5) Uani 1 1 d D U . . .
H4C H 0.0351 0.2499 0.5704 0.183 Uiso 1 1 calc R U . . .
H4D H 0.1049 0.3003 0.5761 0.183 Uiso 1 1 calc R U . . .
H4E H 0.1270 0.2275 0.5915 0.183 Uiso 1 1 calc R U . . .
O41 O 0.0959(10) 0.2036(8) 0.1100(11) 0.103(6) Uani 0.5 1 d D U P G 1
H41A H 0.1082 0.2356 0.0833 0.154 Uiso 0.5 1 calc R U P G 1
C9 C 0.1342(13) 0.2136(9) 0.1900(12) 0.103(7) Uani 0.5 1 d D U P G 1
H9A H 0.1083 0.2543 0.2067 0.123 Uiso 0.5 1 calc R U P G 1
H9B H 0.1963 0.2235 0.1984 0.123 Uiso 0.5 1 calc R U P G 1
C10 C 0.1287(12) 0.1566(9) 0.2460(11) 0.129(8) Uani 0.5 1 d D U P G 1
H10A H 0.0682 0.1487 0.2459 0.154 Uiso 0.5 1 calc R U P G 1
H10B H 0.1661 0.1647 0.3030 0.154 Uiso 0.5 1 calc R U P G 1
N5 N 0.1628(10) 0.0979(8) 0.2053(11) 0.117(6) Uani 0.5 1 d D U P G 1
H5A H 0.1185 0.0781 0.1656 0.141 Uiso 0.5 1 calc R U P G 1
H5B H 0.2029 0.1131 0.1821 0.141 Uiso 0.5 1 calc R U P G 1
C11 C 0.1996(10) 0.0528(9) 0.2673(12) 0.097(6) Uani 0.5 1 d D U P G 1
H11A H 0.1796 0.0066 0.2483 0.116 Uiso 0.5 1 calc R U P G 1
H11B H 0.1791 0.0632 0.3150 0.116 Uiso 0.5 1 calc R U P G 1
C12 C 0.2973(10) 0.0541(13) 0.2948(13) 0.118(7) Uani 0.5 1 d D U P G 1
H12A H 0.3184 0.1012 0.3067 0.142 Uiso 0.5 1 calc R U P G 1
H12B H 0.3205 0.0270 0.3454 0.142 Uiso 0.5 1 calc R U P G 1
N6 N 0.3249(9) 0.0278(8) 0.2328(9) 0.067(4) Uani 0.5 1 d D U P G 1
H6C H 0.3839 0.0282 0.2483 0.101 Uiso 0.5 1 calc R U P G 1
H6D H 0.3055 -0.0155 0.2225 0.101 Uiso 0.5 1 calc R U P G 1
H6E H 0.3035 0.0531 0.1866 0.101 Uiso 0.5 1 calc R U P G 1
O9W O 0.086(2) 0.4954(10) 0.9052(13) 0.082(8) Uani 0.25 1 d . U P H 2
O9B O 0.147(3) 0.4417(14) 0.9673(18) 0.149(15) Uani 0.25 1 d . U P H 2
O10W O 0.1450(18) 0.2227(14) 0.0592(12) 0.158(8) Uani 0.5 1 d . U P I 2
O10B O 0.0774(10) 0.2631(14) 0.1029(15) 0.146(9) Uani 0.5 1 d . U P I 2
O11W O 0.2567(12) 0.0938(12) 0.0800(9) 0.127(7) Uani 0.5 1 d . U P J 2
O1W O 0.5000 0.5000 0.5000 0.059(2) Uani 1 2 d S . P . .
O2W O 0.4704(4) 0.0839(4) 0.0366(4) 0.081(2) Uani 1 1 d . . . . .
O3W O 0.4850(5) 0.0536(3) 0.2106(4) 0.0794(19) Uani 1 1 d . . . . .
O4W O 0.5198(9) 0.0993(5) 0.5578(5) 0.153(5) 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'
Mn Mn 0.3368 0.7283 '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 110.42(17) . . ?
O31 V1 O26 108.61(17) . . ?
O27 V1 O26 77.57(14) . . ?
O31 V1 O4 107.56(18) . . ?
O27 V1 O4 141.99(15) . . ?
O26 V1 O4 89.14(14) . . ?
O31 V1 O24 106.0(2) . . ?
O27 V1 O24 89.51(16) . . ?
O26 V1 O24 145.35(17) . . ?
O4 V1 O24 81.50(15) . . ?
O31 V1 V2 120.02(14) . . ?
O27 V1 V2 38.99(10) . . ?
O26 V1 V2 39.06(10) . . ?
O4 V1 V2 116.55(11) . . ?
O24 V1 V2 118.46(14) . . ?
O32 V2 O27 108.23(19) . . ?
O32 V2 O26 106.48(19) . . ?
O27 V2 O26 77.38(14) . . ?
O32 V2 O8 107.1(2) . . ?
O27 V2 O8 144.46(17) . . ?
O26 V2 O8 89.38(15) . . ?
O32 V2 O9 106.2(2) . . ?
O27 V2 O9 90.40(15) . . ?
O26 V2 O9 147.23(17) . . ?
O8 V2 O9 83.16(16) . . ?
O32 V2 V1 107.83(16) . . ?
O27 V2 V1 38.91(10) . . ?
O26 V2 V1 38.93(9) . . ?
O8 V2 V1 123.85(12) . . ?
O9 V2 V1 125.62(12) . . ?
O33 V3 O29 108.02(18) . . ?
O33 V3 O25 108.26(18) . . ?
O29 V3 O25 77.40(14) . . ?
O33 V3 O2 104.85(19) . . ?
O29 V3 O2 147.07(16) . . ?
O25 V3 O2 90.63(14) . . ?
O33 V3 O15 107.0(2) . 3_666 ?
O29 V3 O15 89.53(15) . 3_666 ?
O25 V3 O15 144.66(16) . 3_666 ?
O2 V3 O15 82.76(15) . 3_666 ?
O33 V3 V4 109.58(15) . . ?
O29 V3 V4 38.78(11) . . ?
O25 V3 V4 38.95(10) . . ?
O2 V3 V4 125.43(11) . . ?
O15 V3 V4 123.54(12) 3_666 . ?
O34 V4 O29 107.8(2) . . ?
O34 V4 O25 111.5(2) . . ?
O29 V4 O25 77.26(14) . . ?
O34 V4 O18 106.1(2) . 3_666 ?
O29 V4 O18 90.13(17) . 3_666 ?
O25 V4 O18 142.36(18) . 3_666 ?
O34 V4 O7 104.7(2) . . ?
O29 V4 O7 147.41(16) . . ?
O25 V4 O7 89.33(15) . . ?
O18 V4 O7 82.56(16) 3_666 . ?
O34 V4 V3 119.41(15) . . ?
O29 V4 V3 38.58(10) . . ?
O25 V4 V3 39.01(10) . . ?
O18 V4 V3 117.69(15) 3_666 . ?
O7 V4 V3 119.93(11) . . ?
O35 V5 O28 110.96(18) . . ?
O35 V5 O30 109.9(2) . . ?
O28 V5 O30 77.77(14) . . ?
O35 V5 O11 104.9(2) . . ?
O28 V5 O11 88.97(15) . . ?
O30 V5 O11 145.18(17) . . ?
O35 V5 O13 107.41(19) . . ?
O28 V5 O13 141.63(15) . . ?
O30 V5 O13 89.38(15) . . ?
O11 V5 O13 81.28(16) . . ?
O35 V5 V6 120.03(15) . . ?
O28 V5 V6 39.01(10) . . ?
O30 V5 V6 39.02(10) . . ?
O11 V5 V6 118.88(12) . . ?
O13 V5 V6 117.41(11) . . ?
O36 V6 O30 107.91(18) . . ?
O36 V6 O28 107.81(18) . . ?
O30 V6 O28 77.33(14) . . ?
O36 V6 O22 105.96(18) . . ?
O30 V6 O22 146.04(16) . . ?
O28 V6 O22 90.29(15) . . ?
O36 V6 O19 106.1(2) . . ?
O30 V6 O19 89.45(15) . . ?
O28 V6 O19 145.99(16) . . ?
O22 V6 O19 83.43(16) . . ?
O36 V6 V5 109.75(15) . . ?
O30 V6 V5 38.87(10) . . ?
O28 V6 V5 38.71(10) . . ?
O22 V6 V5 124.31(11) . . ?
O19 V6 V5 123.76(11) . . ?
O1 P1 O4 112.74(19) . . ?
O1 P1 O2 110.8(2) . . ?
O4 P1 O2 108.9(2) . . ?
O1 P1 O3 108.5(2) . . ?
O4 P1 O3 108.53(19) . . ?
O2 P1 O3 107.15(19) . . ?
O6 P2 O7 111.5(2) . . ?
O6 P2 O8 112.3(2) . . ?
O7 P2 O8 109.1(2) . . ?
O6 P2 O5 108.2(2) . . ?
O7 P2 O5 108.1(2) . . ?
O8 P2 O5 107.6(2) . . ?
O12 P3 O11 110.0(3) . . ?
O12 P3 O9 112.6(3) . . ?
O11 P3 O9 108.8(2) . . ?
O12 P3 O10 109.4(2) . . ?
O11 P3 O10 108.0(2) . . ?
O9 P3 O10 107.9(2) . . ?
O14 P4 O15 112.7(2) . . ?
O14 P4 O13 110.5(2) . . ?
O15 P4 O13 109.4(2) . . ?
O14 P4 O16 109.1(2) . . ?
O15 P4 O16 106.8(2) . . ?
O13 P4 O16 108.1(2) . . ?
O20 P5 O19 111.5(2) . . ?
O20 P5 O18 111.6(3) . . ?
O19 P5 O18 109.7(3) . . ?
O20 P5 O17 108.2(3) . . ?
O19 P5 O17 107.1(2) . . ?
O18 P5 O17 108.5(2) . . ?
O23 P6 O24 111.0(2) . . ?
O23 P6 O22 111.1(2) . . ?
O24 P6 O22 110.2(2) . . ?
O23 P6 O21 107.7(2) . . ?
O24 P6 O21 107.8(2) . . ?
O22 P6 O21 109.0(2) . . ?
P1 O1 Mn1 135.4(2) . 4_565 ?
P1 O2 V3 124.0(2) . . ?
B1 O3 P1 119.4(3) . . ?
P1 O4 V1 130.0(2) . . ?
B1 O5 P2 118.7(3) . . ?
P2 O6 Mn1 131.6(2) . . ?
P2 O7 V4 132.7(2) . . ?
P2 O8 V2 125.8(2) . . ?
P3 O9 V2 126.5(2) . . ?
B2 O10 P3 119.3(3) . . ?
P3 O11 V5 132.7(2) . . ?
P4 O13 V5 130.0(2) . . ?
P4 O14 Mn1 135.4(3) . 4_665 ?
P4 O15 V3 124.0(2) . 3_666 ?
B3 O16 P4 119.1(3) . . ?
B3 O17 P5 119.2(4) . . ?
P5 O18 V4 129.8(2) . 3_666 ?
P5 O19 V6 124.7(2) . . ?
B2 O21 P6 118.9(3) . . ?
P6 O22 V6 125.1(2) . . ?
P6 O24 V1 129.5(2) . . ?
B1 O25 V4 129.6(3) . . ?
B1 O25 V3 126.7(3) . . ?
V4 O25 V3 102.04(16) . . ?
B1 O26 V1 128.7(3) . . ?
B1 O26 V2 127.9(3) . . ?
V1 O26 V2 102.01(15) . . ?
B2 O27 V1 127.1(3) . . ?
B2 O27 V2 130.3(3) . . ?
V1 O27 V2 102.11(15) . . ?
B2 O28 V5 128.4(3) . . ?
B2 O28 V6 128.6(3) . . ?
V5 O28 V6 102.28(15) . . ?
B3 O29 V3 125.8(3) 3_666 . ?
B3 O29 V4 129.5(3) 3_666 . ?
V3 O29 V4 102.63(16) . . ?
B3 O30 V5 129.8(3) . . ?
B3 O30 V6 126.5(3) . . ?
V5 O30 V6 102.11(16) . . ?
O26 B1 O25 111.6(4) . . ?
O26 B1 O5 110.1(4) . . ?
O25 B1 O5 110.4(4) . . ?
O26 B1 O3 111.3(4) . . ?
O25 B1 O3 108.8(4) . . ?
O5 B1 O3 104.4(4) . . ?
O27 B2 O28 110.4(4) . . ?
O27 B2 O21 110.8(4) . . ?
O28 B2 O21 110.0(4) . . ?
O27 B2 O10 110.0(4) . . ?
O28 B2 O10 110.1(4) . . ?
O21 B2 O10 105.5(4) . . ?
O30 B3 O29 111.5(4) . 3_666 ?
O30 B3 O17 110.0(4) . . ?
O29 B3 O17 110.5(4) 3_666 . ?
O30 B3 O16 110.5(4) . . ?
O29 B3 O16 109.6(4) 3_666 . ?
O17 B3 O16 104.6(4) . . ?
O39B Mn1 O14 94.6(4) . 4_566 ?
O39B Mn1 O1 87.9(4) . 4_666 ?
O14 Mn1 O1 91.07(14) 4_566 4_666 ?
O39B Mn1 O6 92.0(4) . . ?
O14 Mn1 O6 93.48(15) 4_566 . ?
O1 Mn1 O6 175.45(14) 4_666 . ?
O39B Mn1 O37 84.0(4) . . ?
O14 Mn1 O37 178.41(19) 4_566 . ?
O1 Mn1 O37 89.73(14) 4_666 . ?
O6 Mn1 O37 85.74(15) . . ?
O39B Mn1 O38 172.0(4) . . ?
O14 Mn1 O38 93.29(15) 4_566 . ?
O1 Mn1 O38 91.07(15) 4_666 . ?
O6 Mn1 O38 88.48(15) . . ?
O37 Mn1 O38 88.08(19) . . ?
O14 Mn1 O39 85.8(4) 4_566 . ?
O1 Mn1 O39 88.4(3) 4_666 . ?
O6 Mn1 O39 92.1(3) . . ?
O37 Mn1 O39 92.8(4) . . ?
O38 Mn1 O39 179.0(3) . . ?
Mn1 O37 H37A 121(5) . . ?
Mn1 O37 H37B 115(5) . . ?
H37A O37 H37B 116(2) . . ?
Mn1 O38 H38A 95(5) . . ?
Mn1 O38 H38B 113(5) . . ?
H38A O38 H38B 116(2) . . ?
C1 O39 Mn1 126.3(12) . . ?
C1 O39 H39A 116.8 . . ?
Mn1 O39 H39A 116.8 . . ?
O39 C1 C2 124.4(17) . . ?
O39 C1 H1F 106.2 . . ?
C2 C1 H1F 106.2 . . ?
O39 C1 H1G 106.2 . . ?
C2 C1 H1G 106.2 . . ?
H1F C1 H1G 106.4 . . ?
N1 C2 C1 117.0(18) . . ?
N1 C2 H2F 108.1 . . ?
C1 C2 H2F 108.1 . . ?
N1 C2 H2G 108.1 . . ?
C1 C2 H2G 108.1 . . ?
H2F C2 H2G 107.3 . . ?
C2 N1 C3 125.2(18) . . ?
C2 N1 H1A 106.0 . . ?
C3 N1 H1A 106.0 . . ?
C2 N1 H1B 106.0 . . ?
C3 N1 H1B 106.0 . . ?
H1A N1 H1B 106.3 . . ?
N1 C3 C4 112.7(14) . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C3 120.3(17) . . ?
N2 C4 H4A 107.2 . . ?
C3 C4 H4A 107.2 . . ?
N2 C4 H4B 107.2 . . ?
C3 C4 H4B 107.2 . . ?
H4A C4 H4B 106.9 . . ?
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 . . ?
Mn1 O39B H39B 120.0 . . ?
Mn1 O39B H39C 120.0 . . ?
H39B O39B H39C 120.0 . . ?
C5 O40 H40A 109.5 . . ?
C5 O40B H40B 109.5 . . ?
C5 O40C H40C 109.5 . . ?
O40 C5 C6 113.8(17) . . ?
O40B C5 C6 118.2(13) . . ?
O40C C5 C6 106.5(11) . . ?
N3 C6 C5 111.3(9) . . ?
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 115.6(8) . . ?
C7 N3 H3C 108.4 . . ?
C6 N3 H3C 108.4 . . ?
C7 N3 H3D 108.4 . . ?
C6 N3 H3D 108.4 . . ?
H3C N3 H3D 107.5 . . ?
N3 C7 C8 115.3(8) . . ?
N3 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N3 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N4 C8 C7 112.8(9) . . ?
N4 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
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 116.4(13) . . ?
O41 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
O41 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 N5 100.2(12) . . ?
C9 C10 H10A 111.7 . . ?
N5 C10 H10A 111.7 . . ?
C9 C10 H10B 111.7 . . ?
N5 C10 H10B 111.7 . . ?
H10A C10 H10B 109.5 . . ?
C11 N5 C10 105.8(12) . . ?
C11 N5 H5A 110.6 . . ?
C10 N5 H5A 110.6 . . ?
C11 N5 H5B 110.6 . . ?
C10 N5 H5B 110.6 . . ?
H5A N5 H5B 108.7 . . ?
N5 C11 C12 113.2(14) . . ?
N5 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N5 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N6 C12 C11 108.2(13) . . ?
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 1.603(4) . ?
V1 O27 1.952(3) . ?
V1 O26 1.952(3) . ?
V1 O4 1.980(3) . ?
V1 O24 1.982(4) . ?
V1 V2 3.0389(11) . ?
V2 O32 1.604(4) . ?
V2 O27 1.955(3) . ?
V2 O26 1.958(3) . ?
V2 O8 1.967(4) . ?
V2 O9 1.981(4) . ?
V3 O33 1.601(4) . ?
V3 O29 1.944(3) . ?
V3 O25 1.958(3) . ?
V3 O2 1.966(3) . ?
V3 O15 1.969(4) 3_666 ?
V3 V4 3.0419(12) . ?
V4 O34 1.600(4) . ?
V4 O29 1.953(4) . ?
V4 O25 1.955(3) . ?
V4 O18 1.957(4) 3_666 ?
V4 O7 1.966(4) . ?
V5 O35 1.597(4) . ?
V5 O28 1.947(3) . ?
V5 O30 1.953(4) . ?
V5 O11 1.970(4) . ?
V5 O13 1.972(4) . ?
V5 V6 3.0422(11) . ?
V6 O36 1.593(4) . ?
V6 O30 1.959(3) . ?
V6 O28 1.960(3) . ?
V6 O22 1.970(4) . ?
V6 O19 1.982(4) . ?
P1 O1 1.506(3) . ?
P1 O4 1.533(3) . ?
P1 O2 1.548(4) . ?
P1 O3 1.571(4) . ?
P2 O6 1.500(4) . ?
P2 O7 1.535(4) . ?
P2 O8 1.536(4) . ?
P2 O5 1.567(4) . ?
P3 O12 1.500(4) . ?
P3 O11 1.534(4) . ?
P3 O9 1.538(4) . ?
P3 O10 1.566(4) . ?
P4 O14 1.498(4) . ?
P4 O15 1.537(4) . ?
P4 O13 1.542(4) . ?
P4 O16 1.573(4) . ?
P5 O20 1.502(4) . ?
P5 O19 1.539(4) . ?
P5 O18 1.541(5) . ?
P5 O17 1.573(5) . ?
P6 O23 1.518(4) . ?
P6 O24 1.529(4) . ?
P6 O22 1.536(4) . ?
P6 O21 1.572(4) . ?
O1 Mn1 2.147(3) 4_565 ?
O3 B1 1.488(6) . ?
O5 B1 1.487(6) . ?
O6 Mn1 2.148(3) . ?
O10 B2 1.489(7) . ?
O14 Mn1 2.126(4) 4_665 ?
O15 V3 1.970(4) 3_666 ?
O16 B3 1.490(7) . ?
O17 B3 1.477(7) . ?
O18 V4 1.957(4) 3_666 ?
O21 B2 1.475(6) . ?
O25 B1 1.463(6) . ?
O26 B1 1.450(6) . ?
O27 B2 1.455(6) . ?
O28 B2 1.461(6) . ?
O29 B3 1.456(6) 3_666 ?
O30 B3 1.455(7) . ?
B3 O29 1.456(6) 3_666 ?
Mn1 O39B 2.106(14) . ?
Mn1 O14 2.126(4) 4_566 ?
Mn1 O1 2.147(3) 4_666 ?
Mn1 O37 2.210(4) . ?
Mn1 O38 2.221(4) . ?
Mn1 O39 2.297(11) . ?
O37 H37A 0.820(10) . ?
O37 H37B 0.821(10) . ?
O38 H38A 0.820(10) . ?
O38 H38B 0.822(10) . ?
O39 C1 1.302(16) . ?
O39 H39A 0.9500 . ?
C1 C2 1.508(10) . ?
C1 H1F 0.9900 . ?
C1 H1G 0.9900 . ?
C2 N1 1.361(18) . ?
C2 H2F 0.9900 . ?
C2 H2G 0.9900 . ?
N1 C3 1.431(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C3 C4 1.515(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.375(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
O39B H39B 0.9500 . ?
O39B H39C 0.9500 . ?
O40 C5 1.321(18) . ?
O40 H40A 0.8400 . ?
O40B C5 1.400(17) . ?
O40B H40B 0.8400 . ?
O40C C5 1.416(14) . ?
O40C H40C 0.8400 . ?
C5 C6 1.508(9) . ?
C6 N3 1.449(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N3 C7 1.388(10) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C7 C8 1.487(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.358(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 H4E 0.9100 . ?
O41 C9 1.331(15) . ?
O41 H41A 0.8400 . ?
C9 C10 1.500(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N5 1.540(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N5 C11 1.374(16) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
C11 C12 1.507(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N6 1.372(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
O9W O9B 1.61(4) . ?
O10W O10B 1.70(4) . ?
