# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2344475'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H108 O104 N6 V12 B6 P12 Cd2'
_chemical_formula_weight         3273.61

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.6535(14)
_cell_length_b                   19.8490(16)
_cell_length_c                   17.0570(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.772(3)
_cell_angle_gamma                90
_cell_volume                     5426.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_F_000             3164
_exptl_transmission_factor_min   0.841
_exptl_transmission_factor_max   0.856
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    1.674
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65662
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9556
_reflns_number_gt                8085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²+82.4215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9556
_refine_ls_number_parameters     754
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.28851(8) 0.37508(7) 0.35450(8) 0.0216(3) Uani 1 1 d . . . . .
V2 V 0.36190(8) 0.24041(7) 0.42529(8) 0.0211(3) Uani 1 1 d . . . . .
V3 V 0.22280(8) 0.46005(7) 0.58394(8) 0.0215(3) Uani 1 1 d . . . . .
V4 V 0.39203(8) 0.39245(7) 0.64861(8) 0.0198(3) Uani 1 1 d . . . . .
V5 V 0.57725(8) 0.35452(7) 0.35861(8) 0.0211(3) Uani 1 1 d . . . . .
V6 V 0.47504(8) 0.41544(7) 0.19781(8) 0.0206(3) Uani 1 1 d . . . . .
P1 P 0.12921(13) 0.39161(11) 0.42062(12) 0.0216(5) Uani 1 1 d . . . . .
P2 P 0.35755(13) 0.23666(10) 0.60702(12) 0.0199(4) Uani 1 1 d . . . . .
P3 P 0.50880(14) 0.20503(11) 0.35010(15) 0.0271(5) Uani 1 1 d . . . . .
P4 P 0.76633(12) 0.38970(10) 0.36049(13) 0.0203(4) Uani 1 1 d . . . . .
P5 P 0.55107(13) 0.55361(11) 0.17050(13) 0.0218(5) Uani 1 1 d . . . . .
P6 P 0.28996(14) 0.36955(13) 0.16960(14) 0.0279(5) Uani 1 1 d . . . . .
O1 O 0.0360(3) 0.3861(3) 0.3924(4) 0.0277(13) Uani 1 1 d . . . . .
O2 O 0.1565(4) 0.4559(3) 0.4704(4) 0.0281(13) Uani 1 1 d . . . . .
O3 O 0.1640(3) 0.3301(3) 0.4784(3) 0.0219(12) Uani 1 1 d . . . . .
O4 O 0.1695(3) 0.3893(3) 0.3492(4) 0.0291(14) Uani 1 1 d . . . . .
O5 O 0.2661(3) 0.2603(3) 0.5617(3) 0.0212(12) Uani 1 1 d . . . . .
O6 O 0.3506(4) 0.1750(3) 0.6570(4) 0.0283(13) Uani 1 1 d . . . . .
O7 O 0.4009(4) 0.2938(3) 0.6618(4) 0.0312(14) Uani 1 1 d . . . . .
O8 O 0.4025(4) 0.2206(3) 0.5421(4) 0.0327(14) Uani 1 1 d . . . . .
O9 O 0.4727(4) 0.2034(3) 0.4231(4) 0.0321(14) Uani 1 1 d . . . . .
O10 O 0.4380(4) 0.2279(3) 0.2738(4) 0.0301(14) Uani 1 1 d . . . . .
O11 O 0.5807(4) 0.2557(3) 0.3647(4) 0.0370(16) Uani 1 1 d . . . . .
O12 O 0.5389(4) 0.1369(3) 0.3310(5) 0.0415(17) Uani 1 1 d . . . . .
O13 O 0.6996(4) 0.3434(3) 0.3780(4) 0.0293(14) Uani 1 1 d . . . . .
O14 O 0.8372(4) 0.3503(3) 0.3469(4) 0.0318(14) Uani 1 1 d . . . . .
O15 O 0.7942(4) 0.4420(3) 0.4299(4) 0.0287(13) Uani 1 1 d . . . . .
O16 O 0.7236(3) 0.4319(3) 0.2817(3) 0.0239(12) Uani 1 1 d . . . . .
O17 O 0.6282(3) 0.5046(3) 0.1973(3) 0.0216(12) Uani 1 1 d . . . . .
O18 O 0.5639(4) 0.6106(3) 0.2331(4) 0.0289(13) Uani 1 1 d . . . . .
O19 O 0.4729(3) 0.5136(3) 0.1735(4) 0.0272(13) Uani 1 1 d . . . . .
O20 O 0.5467(4) 0.5780(3) 0.0863(4) 0.0311(14) Uani 1 1 d . . . . .
O21 O 0.3403(4) 0.3025(3) 0.1934(4) 0.0291(13) Uani 1 1 d . . . . .
O22 O 0.3530(4) 0.4259(3) 0.1694(4) 0.0359(15) Uani 1 1 d . . . . .
O23 O 0.2287(4) 0.3617(4) 0.0873(4) 0.0412(17) Uani 1 1 d . . . . .
O24 O 0.2451(4) 0.3844(4) 0.2351(4) 0.0350(15) Uani 1 1 d . . . . .
O25 O 0.2867(3) 0.3810(3) 0.5654(3) 0.0209(12) Uani 1 1 d . . . . .
O26 O 0.2977(3) 0.3168(3) 0.4493(3) 0.0212(12) Uani 1 1 d . . . . .
O27 O 0.3646(3) 0.3050(3) 0.3394(3) 0.0226(12) Uani 1 1 d . . . . .
O28 O 0.4682(3) 0.3478(3) 0.2784(3) 0.0220(12) Uani 1 1 d . . . . .
O29 O 0.3327(3) 0.4763(3) 0.6581(3) 0.0219(12) Uani 1 1 d . . . . .
O30 O 0.5795(3) 0.4293(3) 0.2848(3) 0.0217(12) Uani 1 1 d . . . . .
O31 O 0.3388(4) 0.4426(3) 0.3855(4) 0.0389(16) Uani 1 1 d . . . . .
O32 O 0.2966(4) 0.1821(3) 0.3868(4) 0.0395(16) Uani 1 1 d . . . . .
O33 O 0.1621(4) 0.4360(3) 0.6368(4) 0.0350(15) Uani 1 1 d . . . . .
O34 O 0.4664(4) 0.4116(3) 0.6092(4) 0.0370(15) Uani 1 1 d . . . . .
O35 O 0.5632(4) 0.3818(4) 0.4424(4) 0.0418(17) Uani 1 1 d . . . . .
O36 O 0.4979(4) 0.3789(4) 0.1241(4) 0.0372(15) Uani 1 1 d . . . . .
B1 B 0.2557(5) 0.3235(5) 0.5133(6) 0.0204(18) Uani 1 1 d . . . . .
B2 B 0.4028(6) 0.2967(5) 0.2724(6) 0.0230(19) Uani 1 1 d . . . . .
B3 B 0.6477(5) 0.4721(5) 0.2788(6) 0.0206(19) Uani 1 1 d . . . . .
Cd1 Cd 0.43521(4) 0.14615(3) 0.78050(4) 0.02579(19) Uani 1 1 d . . . . .
O37 O 0.5418(5) 0.1445(6) 0.7156(5) 0.075(3) Uani 1 1 d D . . . .
H37A H 0.5958 0.1327 0.7446 0.090 Uiso 1 1 calc DR U . . .
H37B H 0.5304 0.1556 0.6607 0.090 Uiso 1 1 calc DR U . . .
O38 O 0.4121(6) 0.0362(4) 0.7462(6) 0.071(3) Uani 1 1 d D . . . .
H38A H 0.3712 0.0123 0.7624 0.085 Uiso 1 1 calc DR U . . .
H38B H 0.4434 0.0149 0.7158 0.085 Uiso 1 1 calc DR U . . .
O39 O 0.4727(5) 0.2539(3) 0.8251(4) 0.0415(16) Uani 1 1 d . . . . .
H39A H 0.4444 0.2759 0.8578 0.050 Uiso 1 1 calc R U . . .
H39B H 0.5161 0.2754 0.8106 0.050 Uiso 1 1 calc R U . . .
O40 O 0.2265(6) 0.4608(5) 0.8445(6) 0.072(3) Uani 1 1 d D U . . .
H40B H 0.2681 0.4729 0.8313 0.108 Uiso 1 1 calc R U . . .
C1 C 0.2417(8) 0.3992(6) 0.8838(7) 0.059(3) Uani 1 1 d D U . . .
H5C H 0.1979 0.3897 0.9098 0.071 Uiso 1 1 calc R U . . .
H5D H 0.2943 0.4011 0.9258 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2452(7) 0.3432(6) 0.8242(7) 0.059(3) Uani 1 1 d D U . . .
H6A H 0.2912 0.3514 0.8008 0.071 Uiso 1 1 calc R U . . .
H6B H 0.2552 0.3006 0.8530 0.071 Uiso 1 1 calc R U . . .
N1 N 0.1678(5) 0.3390(5) 0.7592(6) 0.053(2) Uani 1 1 d D U . . .
H3C H 0.1253 0.3360 0.7813 0.063 Uiso 1 1 calc R U . . .
H3D H 0.1614 0.3768 0.7301 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1649(6) 0.2822(6) 0.7052(6) 0.049(3) Uani 1 1 d D U . . .
H7A H 0.1760 0.2411 0.7370 0.059 Uiso 1 1 calc R U . . .
H7B H 0.2079 0.2873 0.6771 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0807(6) 0.2770(6) 0.6435(7) 0.057(3) Uani 1 1 d D U . . .
H8A H 0.0415 0.2556 0.6686 0.068 Uiso 1 1 calc R U . . .
H8B H 0.0602 0.3219 0.6265 0.068 Uiso 1 1 calc R U . . .
N2 N 0.0854(6) 0.2388(5) 0.5737(5) 0.048(2) Uani 1 1 d D U . . .
H4C H 0.0351 0.2366 0.5385 0.072 Uiso 1 1 calc R U . . .
H4D H 0.1207 0.2588 0.5501 0.072 Uiso 1 1 calc R U . . .
H4E H 0.1034 0.1974 0.5891 0.072 Uiso 1 1 calc R U . . .
O41 O 0.1118(11) 0.1701(11) 0.1136(10) 0.070(5) Uani 0.5 1 d D U P A 1
H41A H 0.0956 0.2056 0.0900 0.105 Uiso 0.5 1 calc R U P A 1
C5 C 0.152(3) 0.183(2) 0.1877(16) 0.181(14) Uani 0.5 1 d D U P A 1
H9A H 0.1376 0.2275 0.2014 0.217 Uiso 0.5 1 calc R U P A 1
H9B H 0.2113 0.1825 0.1915 0.217 Uiso 0.5 1 calc R U P A 1
C6 C 0.137(3) 0.134(2) 0.2510(16) 0.197(14) Uani 0.5 1 d D U P A 1
H10A H 0.1733 0.1455 0.3041 0.237 Uiso 0.5 1 calc R U P A 1
H10B H 0.0798 0.1381 0.2535 0.237 Uiso 0.5 1 calc R U P A 1
N3 N 0.152(2) 0.0694(18) 0.233(2) 0.148(11) Uani 0.5 1 d D U P A 1
H5A H 0.1030 0.0526 0.2044 0.177 Uiso 0.5 1 calc R U P A 1
H5B H 0.1662 0.0472 0.2796 0.177 Uiso 0.5 1 calc R U P A 1
C7 C 0.209(2) 0.051(2) 0.191(2) 0.207(14) Uani 0.5 1 d D U P A 1
H11A H 0.1950 0.0753 0.1395 0.248 Uiso 0.5 1 calc R U P A 1
H11B H 0.2021 0.0036 0.1788 0.248 Uiso 0.5 1 calc R U P A 1
C8 C 0.2992(19) 0.065(2) 0.235(3) 0.200(14) Uani 0.5 1 d D U P A 1
H12A H 0.3300 0.0707 0.1943 0.240 Uiso 0.5 1 calc R U P A 1
H12B H 0.3029 0.1064 0.2650 0.240 Uiso 0.5 1 calc R U P A 1
N4 N 0.3375(13) 0.0134(10) 0.2884(14) 0.062(6) Uani 0.5 1 d D U P A 1
H6C H 0.3904 0.0245 0.3118 0.093 Uiso 0.5 1 calc R U P A 1
H6D H 0.3107 0.0081 0.3265 0.093 Uiso 0.5 1 calc R U P A 1
H6E H 0.3358 -0.0250 0.2610 0.093 Uiso 0.5 1 calc R U P A 1
O9W O 0.4059(17) 0.0635(11) 0.5510(16) 0.103(7) Uani 0.5 1 d . U P B 2
O10W O 0.2222(17) 0.0777(13) 0.0727(16) 0.098(7) Uani 0.5 1 d . U P C 2
O10B O 0.295(2) 0.0688(17) 0.124(2) 0.141(9) Uani 0.5 1 d . U P C 2
O12W O 0.2693(10) 0.0036(8) 0.4616(9) 0.052(4) Uani 0.5 1 d . U P D 2
O14W O 0.1821(9) 0.0726(8) 0.3150(9) 0.047(4) Uani 0.5 1 d . U P E 2
O1W O 0.5000 0.5000 0.5000 0.076(4) Uani 1 2 d S . P . .
O2W O 0.4657(7) 0.0686(7) 0.0135(8) 0.102(4) Uani 1 1 d . U . . .
O3W O 0.4704(11) 0.0571(8) 0.1945(11) 0.149(5) Uani 1 1 d . U . . .
O4W O 0.6148(6) 0.4705(6) 0.0094(6) 0.081(3) Uani 1 1 d . U . . .
O5W O 0.6930(5) 0.3713(4) 0.1281(5) 0.051(2) Uani 1 1 d . U . . .
O6W O 0.3864(15) 0.1739(13) 0.1107(14) 0.093(5) Uani 0.5 1 d . U P . .
O7W O 0.6238(6) 0.3244(6) 0.9122(7) 0.083(3) Uani 1 1 d . U . . .
O8W O 0.4303(5) 0.2935(4) 0.9619(5) 0.058(2) Uani 1 1 d . U . . .
O11W O 0.0849(7) 0.3063(9) 0.0812(6) 0.115(5) Uani 1 1 d . . . . .
O13W O 0.2787(7) 0.2557(6) 1.0009(7) 0.088(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.592(7) . ?
V1 O27 1.945(6) . ?
V1 O26 1.960(5) . ?
V1 O24 1.976(6) . ?
V1 O4 1.979(6) . ?
V1 V2 3.049(2) . ?
V2 O32 1.602(6) . ?
V2 O27 1.957(5) . ?
V2 O8 1.962(6) . ?
V2 O26 1.962(6) . ?
V2 O9 1.996(6) . ?
V3 O33 1.599(6) . ?
V3 O29 1.948(5) . ?
V3 O2 1.953(6) . ?
V3 O15 1.969(6) 3_666 ?
V3 O25 1.970(5) . ?
V3 V4 3.0446(19) . ?
V4 O34 1.606(6) . ?
V4 O25 1.947(5) . ?
V4 O18 1.951(6) 3_666 ?
V4 O29 1.965(6) . ?
V4 O7 1.972(6) . ?
V5 O35 1.605(7) . ?
V5 O30 1.953(5) . ?
V5 O28 1.959(6) . ?
V5 O11 1.964(6) . ?
V5 O13 1.986(6) . ?
V5 V6 3.0569(19) . ?
V6 O36 1.584(6) . ?
V6 O28 1.946(5) . ?
V6 O22 1.967(6) . ?
V6 O30 1.976(6) . ?
V6 O19 1.990(6) . ?
P1 O1 1.499(6) . ?
P1 O2 1.531(6) . ?
P1 O4 1.543(6) . ?
P1 O3 1.577(6) . ?
P2 O6 1.514(6) . ?
P2 O7 1.521(6) . ?
P2 O8 1.529(6) . ?
P2 O5 1.580(6) . ?
P3 O12 1.509(6) . ?
P3 O9 1.523(6) . ?
P3 O11 1.531(6) . ?
P3 O10 1.567(7) . ?
P4 O14 1.484(6) . ?
P4 O13 1.532(6) . ?
P4 O15 1.549(6) . ?
P4 O16 1.580(6) . ?
P5 O20 1.499(6) . ?
P5 O18 1.531(6) . ?
P5 O19 1.537(6) . ?
P5 O17 1.577(6) . ?
P6 O23 1.503(7) . ?
P6 O24 1.533(6) . ?
P6 O22 1.535(6) . ?
P6 O21 1.567(7) . ?
O1 Cd1 2.265(6) 4_565 ?
O3 B1 1.487(10) . ?
O5 B1 1.487(11) . ?
O6 Cd1 2.266(6) . ?
O10 B2 1.484(11) . ?
O14 Cd1 2.227(6) 4_665 ?
O15 V3 1.969(6) 3_666 ?
O16 B3 1.484(11) . ?
O17 B3 1.486(11) . ?
O18 V4 1.951(6) 3_666 ?
O21 B2 1.466(11) . ?
O25 B1 1.452(11) . ?
O26 B1 1.453(10) . ?
O27 B2 1.460(11) . ?
O28 B2 1.472(10) . ?
O29 B3 1.456(11) 3_666 ?
O30 B3 1.445(10) . ?
B3 O29 1.456(11) 3_666 ?
Cd1 O14 2.227(6) 4_566 ?
Cd1 O1 2.265(6) 4_666 ?
Cd1 O38 2.266(8) . ?
Cd1 O39 2.298(7) . ?
Cd1 O37 2.334(7) . ?
O37 H37A 0.9300 . ?
O37 H37B 0.9300 . ?
O38 H38A 0.9300 . ?
O38 H38B 0.9300 . ?
O39 H39A 0.9300 . ?
O39 H39B 0.9300 . ?
O40 C1 1.385(12) . ?
O40 H40B 0.8200 . ?
C1 C2 1.518(9) . ?
C1 H5C 0.9700 . ?
C1 H5D 0.9700 . ?
C2 N1 1.455(11) . ?
C2 H6A 0.9700 . ?
C2 H6B 0.9700 . ?
N1 C3 1.448(11) . ?
N1 H3C 0.8900 . ?
N1 H3D 0.8900 . ?
C3 C4 1.510(9) . ?
C3 H7A 0.9700 . ?
C3 H7B 0.9700 . ?
C4 N2 1.432(12) . ?
C4 H8A 0.9700 . ?
C4 H8B 0.9700 . ?
N2 H4C 0.8900 . ?
N2 H4D 0.8900 . ?
N2 H4E 0.8900 . ?
O41 C5 1.284(19) . ?
O41 H41A 0.8200 . ?
C5 C6 1.518(10) . ?
C5 H9A 0.9700 . ?
C5 H9B 0.9700 . ?
C6 N3 1.357(18) . ?
C6 H10A 0.9700 . ?
C6 H10B 0.9700 . ?
N3 C7 1.373(19) . ?
N3 H5A 0.8900 . ?
N3 H5B 0.8900 . ?
C7 C8 1.514(10) . ?
C7 H11A 0.9700 . ?
C7 H11B 0.9700 . ?
C8 N4 1.40(2) . ?
C8 H12A 0.9700 . ?
C8 H12B 0.9700 . ?
N4 H6C 0.8900 . ?
N4 H6D 0.8900 . ?
N4 H6E 0.8900 . ?
O10W O10B 1.30(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 110.1(3) . . ?
O31 V1 O26 107.9(3) . . ?
O27 V1 O26 77.3(2) . . ?
O31 V1 O24 106.0(3) . . ?
O27 V1 O24 90.0(3) . . ?
O26 V1 O24 146.1(3) . . ?
O31 V1 O4 109.0(3) . . ?
O27 V1 O4 140.9(3) . . ?
O26 V1 O4 88.5(2) . . ?
O24 V1 O4 81.8(2) . . ?
O31 V1 V2 119.2(3) . . ?
O27 V1 V2 38.75(16) . . ?
O26 V1 V2 39.01(16) . . ?
O24 V1 V2 119.1(2) . . ?
O4 V1 V2 115.57(19) . . ?
O32 V2 O27 108.5(3) . . ?
O32 V2 O8 106.2(3) . . ?
O27 V2 O8 145.1(3) . . ?
O32 V2 O26 107.3(3) . . ?
O27 V2 O26 77.0(2) . . ?
O8 V2 O26 90.0(2) . . ?
O32 V2 O9 104.7(3) . . ?
O27 V2 O9 91.0(2) . . ?
O8 V2 O9 83.1(2) . . ?
O26 V2 O9 148.0(3) . . ?
O32 V2 V1 108.5(3) . . ?
O27 V2 V1 38.49(16) . . ?
O8 V2 V1 124.7(2) . . ?
O26 V2 V1 38.95(16) . . ?
O9 V2 V1 126.06(19) . . ?
O33 V3 O29 108.1(3) . . ?
O33 V3 O2 105.8(3) . . ?
O29 V3 O2 146.0(3) . . ?
O33 V3 O15 105.7(3) . 3_666 ?
O29 V3 O15 89.6(2) . 3_666 ?
O2 V3 O15 84.2(3) . 3_666 ?
O33 V3 O25 107.8(3) . . ?
O29 V3 O25 77.5(2) . . ?
O2 V3 O25 89.5(2) . . ?
O15 V3 O25 146.5(3) 3_666 . ?
O33 V3 V4 109.2(2) . . ?
O29 V3 V4 39.11(16) . . ?
O2 V3 V4 123.96(19) . . ?
O15 V3 V4 124.55(18) 3_666 . ?
O25 V3 V4 38.71(16) . . ?
O34 V4 O25 111.5(3) . . ?
O34 V4 O18 108.9(3) . 3_666 ?
O25 V4 O18 139.6(3) . 3_666 ?
O34 V4 O29 107.2(3) . . ?
O25 V4 O29 77.6(2) . . ?
O18 V4 O29 89.9(2) 3_666 . ?
O34 V4 O7 103.9(3) . . ?
O25 V4 O7 89.5(2) . . ?
O18 V4 O7 81.7(3) 3_666 . ?
O29 V4 O7 148.8(3) . . ?
O34 V4 V3 119.1(2) . . ?
O25 V4 V3 39.25(16) . . ?
O18 V4 V3 116.07(19) 3_666 . ?
O29 V4 V3 38.73(16) . . ?
O7 V4 V3 120.81(19) . . ?
O35 V5 O30 110.5(3) . . ?
O35 V5 O28 108.2(3) . . ?
O30 V5 O28 77.2(2) . . ?
O35 V5 O11 107.4(4) . . ?
O30 V5 O11 142.0(3) . . ?
O28 V5 O11 88.7(3) . . ?
O35 V5 O13 106.3(3) . . ?
O30 V5 O13 89.6(2) . . ?
O28 V5 O13 145.4(3) . . ?
O11 V5 O13 82.3(3) . . ?
O35 V5 V6 119.0(3) . . ?
O30 V5 V6 39.18(16) . . ?
O28 V5 V6 38.33(16) . . ?
O11 V5 V6 116.3(2) . . ?
O13 V5 V6 119.27(19) . . ?
O36 V6 O28 108.5(3) . . ?
O36 V6 O22 107.9(3) . . ?
O28 V6 O22 89.5(3) . . ?
O36 V6 O30 107.9(3) . . ?
O28 V6 O30 76.9(2) . . ?
O22 V6 O30 144.1(3) . . ?
O36 V6 O19 106.1(3) . . ?
O28 V6 O19 145.2(3) . . ?
O22 V6 O19 83.5(3) . . ?
O30 V6 O19 89.0(2) . . ?
O36 V6 V5 109.6(3) . . ?
O28 V6 V5 38.62(16) . . ?
O22 V6 V5 123.3(2) . . ?
O30 V6 V5 38.64(16) . . ?
O19 V6 V5 123.22(18) . . ?
O1 P1 O2 111.4(3) . . ?
O1 P1 O4 112.3(3) . . ?
O2 P1 O4 109.6(4) . . ?
O1 P1 O3 108.4(3) . . ?
O2 P1 O3 107.2(3) . . ?
O4 P1 O3 107.8(3) . . ?
O6 P2 O7 110.7(3) . . ?
O6 P2 O8 111.5(4) . . ?
O7 P2 O8 110.9(4) . . ?
O6 P2 O5 107.7(3) . . ?
O7 P2 O5 108.2(3) . . ?
O8 P2 O5 107.7(3) . . ?
O12 P3 O9 112.7(4) . . ?
O12 P3 O11 109.5(4) . . ?
O9 P3 O11 110.2(4) . . ?
O12 P3 O10 107.4(4) . . ?
O9 P3 O10 108.0(3) . . ?
O11 P3 O10 108.9(4) . . ?
O14 P4 O13 111.3(4) . . ?
O14 P4 O15 112.7(4) . . ?
O13 P4 O15 109.6(4) . . ?
O14 P4 O16 109.9(3) . . ?
O13 P4 O16 107.5(3) . . ?
O15 P4 O16 105.5(3) . . ?
O20 P5 O18 113.0(4) . . ?
O20 P5 O19 112.2(4) . . ?
O18 P5 O19 108.5(4) . . ?
O20 P5 O17 107.5(3) . . ?
O18 P5 O17 107.8(3) . . ?
O19 P5 O17 107.6(3) . . ?
O23 P6 O24 111.1(4) . . ?
O23 P6 O22 111.4(4) . . ?
O24 P6 O22 109.3(4) . . ?
O23 P6 O21 109.4(4) . . ?
O24 P6 O21 107.9(4) . . ?
O22 P6 O21 107.5(4) . . ?
P1 O1 Cd1 139.2(4) . 4_565 ?
P1 O2 V3 126.0(4) . . ?
B1 O3 P1 118.8(5) . . ?
P1 O4 V1 127.8(3) . . ?
B1 O5 P2 118.2(5) . . ?
P2 O6 Cd1 127.2(3) . . ?
P2 O7 V4 131.5(4) . . ?
P2 O8 V2 126.3(4) . . ?
P3 O9 V2 125.4(4) . . ?
B2 O10 P3 119.0(5) . . ?
P3 O11 V5 129.6(4) . . ?
P4 O13 V5 131.8(4) . . ?
P4 O14 Cd1 141.9(4) . 4_665 ?
P4 O15 V3 124.5(4) . 3_666 ?
B3 O16 P4 119.7(5) . . ?
B3 O17 P5 119.5(5) . . ?
P5 O18 V4 129.8(4) . 3_666 ?
P5 O19 V6 123.0(3) . . ?
B2 O21 P6 120.0(5) . . ?
P6 O22 V6 125.8(4) . . ?
P6 O24 V1 128.2(4) . . ?
B1 O25 V4 129.6(5) . . ?
B1 O25 V3 127.4(5) . . ?
V4 O25 V3 102.0(2) . . ?
B1 O26 V1 128.3(5) . . ?
B1 O26 V2 128.9(5) . . ?
V1 O26 V2 102.0(2) . . ?
B2 O27 V1 128.5(5) . . ?
B2 O27 V2 128.0(5) . . ?
V1 O27 V2 102.8(2) . . ?
B2 O28 V6 127.6(5) . . ?
B2 O28 V5 128.6(5) . . ?
V6 O28 V5 103.0(3) . . ?
B3 O29 V3 125.3(5) 3_666 . ?
B3 O29 V4 129.8(5) 3_666 . ?
V3 O29 V4 102.2(3) . . ?
B3 O30 V5 130.3(5) . . ?
B3 O30 V6 125.3(5) . . ?
V5 O30 V6 102.2(2) . . ?
O25 B1 O26 111.6(7) . . ?
O25 B1 O5 110.8(7) . . ?
O26 B1 O5 109.5(7) . . ?
O25 B1 O3 109.3(7) . . ?
O26 B1 O3 111.0(7) . . ?
O5 B1 O3 104.4(6) . . ?
O27 B2 O21 111.1(7) . . ?
O27 B2 O28 109.9(7) . . ?
O21 B2 O28 109.7(7) . . ?
O27 B2 O10 110.1(7) . . ?
O21 B2 O10 105.4(7) . . ?
O28 B2 O10 110.6(7) . . ?
O30 B3 O29 112.5(7) . 3_666 ?
O30 B3 O16 111.1(7) . . ?
O29 B3 O16 109.6(6) 3_666 . ?
O30 B3 O17 110.2(6) . . ?
O29 B3 O17 109.6(6) 3_666 . ?
O16 B3 O17 103.4(7) . . ?
O14 Cd1 O1 93.3(2) 4_566 4_666 ?
O14 Cd1 O38 93.7(3) 4_566 . ?
O1 Cd1 O38 88.9(3) 4_666 . ?
O14 Cd1 O6 96.2(2) 4_566 . ?
O1 Cd1 O6 170.4(2) 4_666 . ?
O38 Cd1 O6 89.1(3) . . ?
O14 Cd1 O39 88.5(3) 4_566 . ?
O1 Cd1 O39 84.9(2) 4_666 . ?
O38 Cd1 O39 173.5(3) . . ?
O6 Cd1 O39 96.7(2) . . ?
O14 Cd1 O37 177.6(3) 4_566 . ?
O1 Cd1 O37 84.9(2) 4_666 . ?
O38 Cd1 O37 87.8(4) . . ?
O6 Cd1 O37 85.6(2) . . ?
O39 Cd1 O37 89.8(4) . . ?
Cd1 O37 H37A 120.0 . . ?
Cd1 O37 H37B 120.0 . . ?
H37A O37 H37B 120.0 . . ?
Cd1 O38 H38A 120.0 . . ?
Cd1 O38 H38B 120.0 . . ?
H38A O38 H38B 120.0 . . ?
Cd1 O39 H39A 120.0 . . ?
Cd1 O39 H39B 120.0 . . ?
H39A O39 H39B 120.0 . . ?
C1 O40 H40B 109.5 . . ?
O40 C1 C2 111.0(9) . . ?
O40 C1 H5C 109.4 . . ?
C2 C1 H5C 109.4 . . ?
O40 C1 H5D 109.4 . . ?
C2 C1 H5D 109.4 . . ?
H5C C1 H5D 108.0 . . ?
N1 C2 C1 111.4(9) . . ?
N1 C2 H6A 109.3 . . ?
C1 C2 H6A 109.3 . . ?
N1 C2 H6B 109.3 . . ?
C1 C2 H6B 109.3 . . ?
H6A C2 H6B 108.0 . . ?
C3 N1 C2 113.5(8) . . ?
C3 N1 H3C 108.9 . . ?
C2 N1 H3C 108.9 . . ?
C3 N1 H3D 108.9 . . ?
C2 N1 H3D 108.9 . . ?
H3C N1 H3D 107.7 . . ?
N1 C3 C4 111.2(8) . . ?
N1 C3 H7A 109.4 . . ?
C4 C3 H7A 109.4 . . ?
N1 C3 H7B 109.4 . . ?
C4 C3 H7B 109.4 . . ?
H7A C3 H7B 108.0 . . ?
N2 C4 C3 111.5(8) . . ?
N2 C4 H8A 109.3 . . ?
C3 C4 H8A 109.3 . . ?
N2 C4 H8B 109.3 . . ?
C3 C4 H8B 109.3 . . ?
H8A C4 H8B 108.0 . . ?
C4 N2 H4C 109.5 . . ?
C4 N2 H4D 109.5 . . ?
H4C N2 H4D 109.5 . . ?
C4 N2 H4E 109.5 . . ?
H4C N2 H4E 109.5 . . ?
H4D N2 H4E 109.5 . . ?
C5 O41 H41A 109.5 . . ?
O41 C5 C6 115.7(19) . . ?
O41 C5 H9A 108.3 . . ?
C6 C5 H9A 108.3 . . ?
O41 C5 H9B 108.3 . . ?
C6 C5 H9B 108.3 . . ?
H9A C5 H9B 107.4 . . ?
N3 C6 C5 111.1(16) . . ?
N3 C6 H10A 109.4 . . ?
C5 C6 H10A 109.4 . . ?
N3 C6 H10B 109.4 . . ?
C5 C6 H10B 109.4 . . ?
H10A C6 H10B 108.0 . . ?
C6 N3 C7 124(2) . . ?
C6 N3 H5A 106.3 . . ?
C7 N3 H5A 106.3 . . ?
C6 N3 H5B 106.3 . . ?
C7 N3 H5B 106.3 . . ?
H5A N3 H5B 106.4 . . ?
N3 C7 C8 115.7(19) . . ?
N3 C7 H11A 108.3 . . ?
C8 C7 H11A 108.3 . . ?
N3 C7 H11B 108.3 . . ?
C8 C7 H11B 108.3 . . ?
H11A C7 H11B 107.4 . . ?
N4 C8 C7 114.2(19) . . ?
N4 C8 H12A 108.7 . . ?
C7 C8 H12A 108.7 . . ?
N4 C8 H12B 108.7 . . ?
C7 C8 H12B 108.7 . . ?
H12A C8 H12B 107.6 . . ?
C8 N4 H6C 109.5 . . ?
C8 N4 H6D 109.5 . . ?
H6C N4 H6D 109.5 . . ?
C8 N4 H6E 109.5 . . ?
H6C N4 H6E 109.5 . . ?
H6D N4 H6E 109.5 . . ?

_refine_diff_density_max         2.214
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.198



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2344476'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H102 O96 N8 V12 B6 P12 Mn2'
_chemical_formula_weight         3100.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.1859(11)
_cell_length_b                   19.7736(14)
_cell_length_c                   17.0970(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.862(3)
_cell_angle_gamma                90
_cell_volume                     5208.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    71886
_cell_measurement_theta_min      2.644
_cell_measurement_theta_max      28.449

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             3036
_exptl_transmission_factor_min   0.803
_exptl_transmission_factor_max   0.845
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.571
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71886
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.644
_diffrn_reflns_theta_max         28.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13042
_reflns_number_gt                9941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1055P)²+26.7818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13042
_refine_ls_number_parameters     829
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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 . . ?

_refine_diff_density_max         2.021
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.171



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2344477'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H102 O96 N8 V12 B6 P12 Co2'
_chemical_formula_weight         3108.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.079(2)
_cell_length_b                   19.818(3)
_cell_length_c                   17.002(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.081(6)
_cell_angle_gamma                90
_cell_volume                     5150.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_F_000             3044
_exptl_transmission_factor_min   0.847
_exptl_transmission_factor_max   0.853
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    1.666
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70769
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11799
_reflns_number_gt                9222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²+16.8857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11799
_refine_ls_number_parameters     829
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2009
_refine_ls_wR_factor_gt          0.1868
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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 . . ?

_refine_diff_density_max         1.624
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.165



