#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341113.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_4341113
loop_
_publ_author_name
'Wan, Hongxiang'
'Wang, Congling'
'Zhang, Yu'
'Miao, Hao'
'Zhou, Shuai'
'Xu, Yan'
_publ_section_title
;
 Four 2D "Fully Reduced" Polyoxovanadates: Vanadium Oxide
 Clusters Encapsulating Different Guest Molecules.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10498
_journal_page_last               10505
_journal_paper_doi               10.1021/ic501573p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C38 H154 Co4 N24 O76 P6 V21'
_chemical_formula_weight         3655.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.212(2)
_cell_length_b                   33.124(4)
_cell_length_c                   25.237(3)
_cell_measurement_reflns_used    23570
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.02
_cell_volume                     13394(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            88887
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7777
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7356
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.588
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1548
_refine_ls_number_reflns         23570
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1523P)²+0.1979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                15586
_reflns_number_total             23570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501573p_si_005.cif
_cod_data_source_block           wcl-28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341112--4341115.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4341113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.18457(5) 1.01161(3) 0.22344(3) 0.0271(2) Uani 1 1 d . . .
V2 V 0.27227(5) 0.93048(3) 0.41322(3) 0.0290(2) Uani 1 1 d . . .
V3 V 0.10318(5) 0.81152(3) 0.27105(3) 0.0277(2) Uani 1 1 d . . .
V4 V 0.40799(5) 0.86197(3) 0.11886(3) 0.0274(2) Uani 1 1 d . . .
V5 V 0.29389(5) 0.92063(3) 0.07024(3) 0.0279(2) Uani 1 1 d . . .
V6 V 0.54921(5) 0.87402(3) 0.33562(3) 0.0270(2) Uani 1 1 d . . .
V7 V 0.38621(5) 1.00948(3) 0.25168(3) 0.0274(2) Uani 1 1 d . . .
V8 V 0.44253(5) 0.80140(3) 0.33440(3) 0.0292(2) Uani 1 1 d . . .
V9 V 0.04555(5) 0.96231(3) 0.19374(3) 0.0265(2) Uani 1 1 d . . .
V10 V 0.45780(5) 0.80720(3) 0.22594(3) 0.0289(2) Uani 1 1 d . . .
V11 V 0.27917(5) 0.75502(3) 0.25163(3) 0.0276(2) Uani 1 1 d . . .
V12 V 0.01650(5) 0.87427(3) 0.15527(3) 0.0255(2) Uani 1 1 d . . .
V13 V 0.15695(5) 0.87183(3) 0.37268(3) 0.0279(2) Uani 1 1 d . . .
V14 V 0.11743(5) 0.79929(3) 0.16327(3) 0.0279(2) Uani 1 1 d . . .
V15 V 0.10056(5) 0.97097(3) 0.33231(3) 0.0294(2) Uani 1 1 d . . .
V16 V 0.18151(5) 0.85071(3) 0.07526(3) 0.0259(2) Uani 1 1 d . . .
V17 V 0.38338(5) 0.85902(3) 0.41805(3) 0.0270(2) Uani 1 1 d . . .
V18 V 0.44004(5) 0.96139(3) 0.38306(3) 0.0266(2) Uani 1 1 d . . .
V19 V 0.12819(5) 0.95645(3) 0.09670(3) 0.0250(2) Uani 1 1 d . . .
V20 V 0.52360(5) 0.96022(3) 0.28756(3) 0.0273(2) Uani 1 1 d . . .
V21 V 0.46885(5) 0.96134(3) 0.14958(3) 0.0268(2) Uani 1 1 d . . .
P1 P 0.56830(8) 0.88654(4) 0.20927(5) 0.0274(3) Uani 1 1 d . . .
P2 P -0.00054(8) 0.89363(4) 0.27991(5) 0.0270(3) Uani 1 1 d . . .
P3 P 0.29663(8) 1.00967(4) 0.12852(5) 0.0269(3) Uani 1 1 d . . .
P4 P 0.25519(8) 0.78765(4) 0.36740(5) 0.0264(3) Uani 1 1 d . . .
P5 P 0.30513(8) 0.78033(4) 0.13287(5) 0.0281(3) Uani 1 1 d . . .
P6 P 0.27589(8) 1.01641(4) 0.34743(5) 0.0282(3) Uani 1 1 d . . .
Co1 Co -0.07850(4) 0.88731(2) -0.03780(3) 0.03437(19) Uani 1 1 d . . .
Co2 Co 0.42987(6) 1.06252(3) 0.42465(3) 0.0569(3) Uani 1 1 d . A .
Co3 Co 0.28167(4) 0.75653(2) 0.50168(2) 0.03167(18) Uani 1 1 d . . .
Co4 Co -0.21521(5) 0.86852(3) 0.24649(3) 0.0444(2) Uani 1 1 d . . .
O1 O 0.05086(19) 0.92640(10) 0.13293(12) 0.0283(9) Uani 1 1 d . . .
O2 O 0.0772(2) 0.86630(10) 0.30048(12) 0.0290(9) Uani 1 1 d . . .
O3 O 0.12491(19) 0.99052(10) 0.15888(12) 0.0267(9) Uani 1 1 d . . .
O4 O 0.0106(2) 0.90739(10) 0.22213(12) 0.0294(9) Uani 1 1 d . . .
O5 O 0.44379(19) 0.99239(10) 0.31883(12) 0.0265(9) Uani 1 1 d . . .
O6 O 0.5574(2) 0.90345(10) 0.26574(12) 0.0285(9) Uani 1 1 d . . .
O7 O 0.3716(2) 0.81339(10) 0.15726(12) 0.0308(9) Uani 1 1 d . . .
O8 O 0.3896(2) 0.91635(10) 0.41370(12) 0.0302(9) Uani 1 1 d . . .
O9 O -0.0770(2) 0.86803(11) 0.12349(13) 0.0359(10) Uani 1 1 d . . .
O10 O 0.24937(19) 0.97202(10) 0.10121(12) 0.0299(9) Uani 1 1 d . . .
O11 O 0.1869(2) 0.79149(11) 0.23203(12) 0.0327(9) Uani 1 1 d . . .
O12 O 0.5168(2) 0.92766(10) 0.35134(12) 0.0292(9) Uani 1 1 d . . .
O13 O 0.4900(2) 0.85905(10) 0.19058(12) 0.0293(9) Uani 1 1 d . . .
O14 O 0.17435(19) 0.90855(10) 0.06891(12) 0.0280(9) Uani 1 1 d . . .
O15 O 0.04565(19) 0.82891(10) 0.20342(12) 0.0294(9) Uani 1 1 d . . .
O16 O 0.4463(2) 0.96727(10) 0.22144(12) 0.0320(9) Uani 1 1 d . . .
O17 O 0.5632(2) 0.92135(11) 0.17043(12) 0.0320(9) Uani 1 1 d . . .
O18 O 0.1907(2) 0.81927(10) 0.33933(12) 0.0279(9) Uani 1 1 d . . .
O19 O 0.5162(2) 0.82681(10) 0.29211(11) 0.0280(9) Uani 1 1 d . . .
O20 O 0.29014(19) 1.00500(10) 0.19018(12) 0.0299(9) Uani 1 1 d . . .
O21 O 0.1751(2) 0.92809(10) 0.35848(12) 0.0305(9) Uani 1 1 d . . .
O22 O 0.1193(2) 0.97421(10) 0.25921(12) 0.0304(9) Uani 1 1 d . . .
O23 O 0.3423(2) 0.80885(10) 0.37536(12) 0.0307(9) Uani 1 1 d . . .
O24 O 0.2648(2) 0.87253(10) 0.41549(12) 0.0287(9) Uani 1 1 d . . .
O25 O 0.2189(2) 0.80270(10) 0.12350(12) 0.0290(9) Uani 1 1 d . . .
O26 O 0.29883(19) 0.86264(10) 0.07621(12) 0.0282(9) Uani 1 1 d . . .
O27 O 0.0767(2) 0.98016(11) 0.04665(13) 0.0378(10) Uani 1 1 d . . .
O28 O 0.3285(2) 0.76470(11) 0.08184(13) 0.0380(10) Uani 1 1 d . . .
O29 O 0.0907(2) 0.84606(11) 0.11615(12) 0.0328(9) Uani 1 1 d . . .
O30 O 0.1847(2) 1.01603(11) 0.35437(13) 0.0339(10) Uani 1 1 d . . .
O31 O 0.3180(2) 0.97885(10) 0.37562(13) 0.0317(9) Uani 1 1 d . . .
O32 O 0.4708(2) 0.84963(10) 0.37638(12) 0.0312(9) Uani 1 1 d . . .
O33 O 0.2816(2) 1.01127(11) 0.28633(12) 0.0311(9) Uani 1 1 d . . .
O34 O 0.4214(2) 0.84792(11) 0.47843(12) 0.0370(10) Uani 1 1 d . . .
O35 O 0.3718(2) 0.79197(10) 0.26741(12) 0.0305(9) Uani 1 1 d . . .
O36 O 0.6427(2) 0.86651(12) 0.36622(14) 0.0400(11) Uani 1 1 d . . .
O37 O 0.4715(2) 0.85298(12) 0.07819(13) 0.0394(10) Uani 1 1 d . . .
O38 O 0.3909(2) 0.91893(10) 0.12572(13) 0.0318(9) Uani 1 1 d . . .
O39 O 0.0053(2) 0.93084(11) 0.31559(12) 0.0324(9) Uani 1 1 d . . .
O40 O 0.3017(2) 0.74830(10) 0.17531(12) 0.0324(9) Uani 1 1 d . . .
O41 O 0.3884(2) 1.00598(10) 0.12299(12) 0.0297(9) Uani 1 1 d . . .
O42 O 0.1519(2) 1.05733(11) 0.22491(15) 0.0413(11) Uani 1 1 d . . .
O43 O 0.2325(2) 0.77600(11) 0.42072(13) 0.0351(10) Uani 1 1 d . . .
O44 O 0.4886(2) 0.98841(12) 0.43122(13) 0.0425(11) Uani 1 1 d . . .
O45 O 0.6070(2) 0.98662(12) 0.28805(15) 0.0424(11) Uani 1 1 d . . .
O46 O 0.1444(2) 0.83247(11) 0.01719(12) 0.0342(10) Uani 1 1 d . . .
O47 O 0.4862(2) 0.75967(11) 0.36006(15) 0.0425(11) Uani 1 1 d . . .
O48 O 0.2499(2) 0.94991(12) 0.46771(14) 0.0425(11) Uani 1 1 d . . .
O49 O -0.0800(2) 0.87012(12) 0.27914(13) 0.0390(10) Uani 1 1 d . . .
O50 O 0.2577(2) 0.75292(10) 0.32884(13) 0.0322(9) Uani 1 1 d . . .
O51 O 0.3218(2) 1.05410(11) 0.36783(13) 0.0366(10) Uani 1 1 d . . .
O52 O 0.2592(2) 1.04812(11) 0.10756(14) 0.0400(11) Uani 1 1 d . . .
O53 O 0.0478(2) 0.77558(12) 0.28946(14) 0.0436(11) Uani 1 1 d . . .
O54 O 0.0729(2) 0.75783(11) 0.14146(15) 0.0452(11) Uani 1 1 d . . .
O55 O 0.5096(3) 0.76860(12) 0.21190(14) 0.0495(12) Uani 1 1 d . . .
O56 O 0.6478(2) 0.86273(12) 0.21235(14) 0.0391(10) Uani 1 1 d . . .
O57 O 0.3205(2) 0.93367(12) 0.01468(13) 0.0438(11) Uani 1 1 d . . .
O58 O 0.4229(2) 1.05293(11) 0.24225(14) 0.0436(11) Uani 1 1 d . . .
O59 O 0.0927(2) 0.86661(12) 0.41421(13) 0.0422(11) Uani 1 1 d . . .
O60 O -0.0377(2) 0.98899(12) 0.18980(14) 0.0401(10) Uani 1 1 d . . .
N1 N 0.5094(3) 0.96588(15) 0.07313(16) 0.0457(14) Uani 1 1 d . . .
H1C H 0.5407 0.9442 0.0681 0.055 Uiso 1 1 calc R . .
H1D H 0.4646 0.9659 0.0472 0.055 Uiso 1 1 calc R . .
N2 N 0.5589(3) 1.01021(14) 0.16191(16) 0.0370(12) Uani 1 1 d . . .
H2B H 0.5324 1.0332 0.1681 0.044 Uiso 1 1 calc R . .
H2C H 0.5966 1.0049 0.1911 0.044 Uiso 1 1 calc R . .
N3 N 0.4922(3) 1.0786(2) 0.3596(2) 0.0774(15) Uani 1 1 d DU . .
N4 N 0.5521(3) 1.06700(17) 0.46563(19) 0.0582(17) Uani 1 1 d . . .
H4B H 0.5561 1.0883 0.4880 0.070 Uiso 1 1 calc R A .
H4C H 0.5651 1.0446 0.4852 0.070 Uiso 1 1 calc R . .
N5 N 0.3893(5) 1.1154(2) 0.4557(2) 0.090(2) Uani 1 1 d U . .
H5C H 0.4317 1.1332 0.4614 0.109 Uiso 1 1 calc R A .
H5D H 0.3483 1.1263 0.4320 0.109 Uiso 1 1 calc R . .
N6 N 0.3683(3) 1.03759(16) 0.48555(17) 0.0524(16) Uani 1 1 d . . .
H6D H 0.3373 1.0163 0.4724 0.063 Uiso 1 1 calc R A .
H6E H 0.4064 1.0289 0.5129 0.063 Uiso 1 1 calc R . .
N7 N 0.0665(3) 0.97856(17) 0.41121(18) 0.0567(16) Uani 1 1 d . . .
H7C H 0.0349 0.9575 0.4184 0.068 Uiso 1 1 calc R . .
H7D H 0.1131 0.9786 0.4357 0.068 Uiso 1 1 calc R . .
N8 N 0.0083(3) 1.01825(17) 0.3179(2) 0.0647(18) Uani 1 1 d . . .
H8B H 0.0334 1.0419 0.3131 0.078 Uiso 1 1 calc R . .
H8C H -0.0277 1.0127 0.2880 0.078 Uiso 1 1 calc R . .
N9 N 0.3618(3) 0.70431(14) 0.27341(19) 0.0465(14) Uani 1 1 d . . .
H9D H 0.3964 0.7017 0.2489 0.056 Uiso 1 1 calc R . .
H9E H 0.3932 0.7093 0.3053 0.056 Uiso 1 1 calc R . .
N10 N 0.1943(3) 0.70412(13) 0.23667(19) 0.0447(14) Uani 1 1 d . . .
H10C H 0.1587 0.7043 0.2607 0.054 Uiso 1 1 calc R . .
H10D H 0.1643 0.7064 0.2037 0.054 Uiso 1 1 calc R . .
N11 N -0.2047(4) 0.9209(2) 0.1992(3) 0.092(2) Uani 1 1 d . . .
H11B H -0.1516 0.9247 0.1941 0.110 Uiso 1 1 calc R . .
H11C H -0.2373 0.9188 0.1671 0.110 Uiso 1 1 calc R . .
N12 N -0.2313(4) 0.9099(2) 0.3077(3) 0.100(2) Uani 1 1 d DU . .
H12D H -0.2844 0.9090 0.3142 0.120 Uiso 1 1 calc R . .
H12E H -0.1974 0.9033 0.3381 0.120 Uiso 1 1 calc R . .
N13 N -0.2363(5) 0.8151(2) 0.2907(3) 0.101(2) Uani 1 1 d U . .
H13C H -0.2045 0.8158 0.3232 0.121 Uiso 1 1 calc R . .
H13D H -0.2901 0.8140 0.2954 0.121 Uiso 1 1 calc R . .
N14 N -0.1842(5) 0.8241(2) 0.1902(3) 0.1096(17) Uani 1 1 d DU . .
N15 N -0.0983(4) 0.84476(15) -0.09114(18) 0.0546(16) Uani 1 1 d . . .
H15D H -0.1449 0.8504 -0.1142 0.065 Uiso 1 1 calc R . .
H15E H -0.0553 0.8438 -0.1098 0.065 Uiso 1 1 calc R . .
N16 N -0.0620(3) 0.84195(14) 0.01451(17) 0.0450(14) Uani 1 1 d . . .
H16B H -0.0139 0.8455 0.0370 0.054 Uiso 1 1 calc R . .
H16C H -0.1040 0.8416 0.0341 0.054 Uiso 1 1 calc R . .
N17 N -0.0693(3) 0.92791(15) 0.01885(17) 0.0449(14) Uani 1 1 d . . .
H17C H -0.0478 0.9165 0.0504 0.054 Uiso 1 1 calc R . .
H17D H -0.0344 0.9477 0.0117 0.054 Uiso 1 1 calc R . .
N18 N -0.1979(3) 0.89013(15) -0.03346(19) 0.0470(14) Uani 1 1 d . . .
H18D H -0.2246 0.9033 -0.0623 0.056 Uiso 1 1 calc R . .
H18E H -0.2190 0.8650 -0.0335 0.056 Uiso 1 1 calc R . .
N19 N -0.0880(3) 0.93001(15) -0.09253(19) 0.0498(15) Uani 1 1 d . . .
H19C H -0.1315 0.9248 -0.1183 0.060 Uiso 1 1 calc R . .
H19D H -0.0968 0.9540 -0.0776 0.060 Uiso 1 1 calc R . .
N20 N 0.0413(3) 0.88965(16) -0.04236(19) 0.0482(14) Uani 1 1 d . . .
H20B H 0.0703 0.8935 -0.0094 0.058 Uiso 1 1 calc R . .
H20C H 0.0576 0.8660 -0.0550 0.058 Uiso 1 1 calc R . .
N21 N 0.2726(3) 0.81677(14) 0.52777(17) 0.0429(13) Uani 1 1 d . . .
H21D H 0.3182 0.8229 0.5514 0.051 Uiso 1 1 calc R . .
H21E H 0.2709 0.8335 0.4996 0.051 Uiso 1 1 calc R . .
N22 N 0.1554(3) 0.75682(14) 0.51853(17) 0.0417(13) Uani 1 1 d . . .
H22A H 0.1206 0.7470 0.4902 0.050 Uiso 1 1 calc R . .
H22B H 0.1515 0.7410 0.5471 0.050 Uiso 1 1 calc R . .
N23 N 0.4089(3) 0.75678(15) 0.48771(18) 0.0448(14) Uani 1 1 d . . .
H23A H 0.4138 0.7728 0.4595 0.054 Uiso 1 1 calc R . .
H23B H 0.4419 0.7668 0.5167 0.054 Uiso 1 1 calc R . .
N24 N 0.2909(3) 0.69726(14) 0.47210(17) 0.0428(13) Uani 1 1 d . . .
H24A H 0.2951 0.6795 0.4994 0.051 Uiso 1 1 calc R . .
H24B H 0.2446 0.6913 0.4489 0.051 Uiso 1 1 calc R . .
C1 C 0.5571(5) 1.0017(2) 0.0689(2) 0.075(2) Uani 1 1 d . . .
H1A H 0.5958 0.9966 0.0440 0.091 Uiso 1 1 calc R . .
H1B H 0.5194 1.0229 0.0537 0.091 Uiso 1 1 calc R . .
C2 C 0.6017(4) 1.0158(3) 0.1162(3) 0.076(2) Uani 1 1 d . . .
H2A H 0.6467 0.9959 0.1231 0.091 Uiso 1 1 calc R . .
C3 C 0.6489(5) 1.0542(2) 0.1176(3) 0.089(3) Uani 1 1 d . . .
H3A H 0.6770 1.0558 0.0869 0.134 Uiso 1 1 calc R . .
H3B H 0.6893 1.0552 0.1497 0.134 Uiso 1 1 calc R . .
H3C H 0.6110 1.0765 0.1173 0.134 Uiso 1 1 calc R . .
C4 C 0.5813(5) 1.0698(3) 0.3725(3) 0.0872(16) Uani 0.75 1 d PDU A 1
H4A H 0.5821 1.0406 0.3662 0.105 Uiso 0.75 1 calc PR A 1
C4A C 0.5794(7) 1.0970(3) 0.3775(4) 0.0825(18) Uiso 0.25 1 d PDU A 2
H4AA H 0.5785 1.1261 0.3841 0.099 Uiso 0.25 1 calc PR A 2
C5 C 0.6084(5) 1.0718(3) 0.4283(3) 0.0896(17) Uani 1 1 d DU A .
C6 C 0.6338(5) 1.0846(3) 0.3342(3) 0.0896(19) Uani 1 1 d DU . .
H6A H 0.6912 1.0849 0.3507 0.134 Uiso 1 1 d R A .
H6B H 0.6203 1.1099 0.3162 0.134 Uiso 1 1 d R . .
H6C H 0.6250 1.0630 0.3086 0.134 Uiso 1 1 d R . .
C7 C 0.3584(8) 1.1073(4) 0.5060(4) 0.133(4) Uani 1 1 d U A .
H7A H 0.3219 1.1292 0.5131 0.160 Uiso 1 1 calc R . .
H7B H 0.4053 1.1068 0.5349 0.160 Uiso 1 1 calc R . .
C8 C 0.3128(6) 1.0691(3) 0.5056(4) 0.105(4) Uani 1 1 d . A .
H8A H 0.2653 1.0720 0.4768 0.125 Uiso 1 1 calc R . .
C9 C 0.2763(6) 1.0545(4) 0.5529(4) 0.132(4) Uani 1 1 d . . .
H9A H 0.2402 1.0749 0.5637 0.198 Uiso 1 1 calc R A .
H9B H 0.3203 1.0489 0.5819 0.198 Uiso 1 1 calc R . .
H9C H 0.2447 1.0304 0.5434 0.198 Uiso 1 1 calc R . .
C10 C 0.0213(6) 1.0154(3) 0.4155(4) 0.108(2) Uani 1 1 d U . .
H10A H 0.0598 1.0379 0.4214 0.130 Uiso 1 1 calc R . .
H10B H -0.0094 1.0138 0.4456 0.130 Uiso 1 1 calc R . .
C11 C -0.0376(6) 1.0213(3) 0.3646(4) 0.106(2) Uani 1 1 d U . .
H11A H -0.0758 0.9982 0.3618 0.127 Uiso 1 1 calc R . .
C12 C -0.0898(10) 1.0571(4) 0.3625(6) 0.200(6) Uani 1 1 d U . .
H12A H -0.1193 1.0572 0.3927 0.300 Uiso 1 1 calc R . .
H12B H -0.1291 1.0569 0.3299 0.300 Uiso 1 1 calc R . .
H12C H -0.0555 1.0807 0.3634 0.300 Uiso 1 1 calc R . .
C13 C 0.3173(5) 0.66727(19) 0.2766(3) 0.081(3) Uani 1 1 d . . .
H13A H 0.3529 0.6450 0.2694 0.097 Uiso 1 1 calc R . .
H13B H 0.3053 0.6641 0.3129 0.097 Uiso 1 1 calc R . .
C14 C 0.2416(7) 0.6649(2) 0.2406(4) 0.102(4) Uani 1 1 d . . .
H14A H 0.2587 0.6614 0.2053 0.122 Uiso 1 1 calc R . .
C15 C 0.1859(6) 0.6278(2) 0.2473(4) 0.115(4) Uani 1 1 d . . .
H15A H 0.2187 0.6036 0.2479 0.173 Uiso 1 1 calc R . .
H15B H 0.1409 0.6267 0.2178 0.173 Uiso 1 1 calc R . .
H15C H 0.1636 0.6301 0.2802 0.173 Uiso 1 1 calc R . .
C16 C -0.2353(6) 0.9570(3) 0.2332(4) 0.107(3) Uani 1 1 d U . .
H16A H -0.2963 0.9553 0.2265 0.128 Uiso 1 1 calc R . .
C17 C -0.2126(6) 0.9487(3) 0.2916(4) 0.136(4) Uani 1 1 d D . .
H17A H -0.1532 0.9532 0.3017 0.163 Uiso 1 1 calc R . .
H17B H -0.2414 0.9680 0.3112 0.163 Uiso 1 1 calc R . .
C18 C -0.2177(7) 0.9998(4) 0.2300(5) 0.156(4) Uani 1 1 d U . .
H18A H -0.2440 1.0141 0.2559 0.235 Uiso 1 1 calc R . .
H18B H -0.2389 1.0095 0.1947 0.235 Uiso 1 1 calc R . .
H18C H -0.1585 1.0041 0.2372 0.235 Uiso 1 1 calc R . .
C19 C -0.2165(7) 0.7807(4) 0.2629(3) 0.138(2) Uani 1 1 d DU . .
H19A H -0.2683 0.7668 0.2496 0.165 Uiso 1 1 calc R B 1
H19B H -0.1840 0.7628 0.2885 0.165 Uiso 1 1 calc R B 1
C20 C -0.1721(6) 0.7862(3) 0.2193(3) 0.1301(18) Uani 0.75 1 d PDU C 1
H20A H -0.1137 0.7874 0.2364 0.156 Uiso 0.75 1 calc PR C 1
C20A C -0.2276(7) 0.7847(4) 0.2012(4) 0.1308(19) Uiso 0.25 1 d PDU C 2
H20D H -0.2862 0.7838 0.1844 0.157 Uiso 0.25 1 calc PR C 2
C21 C -0.1704(7) 0.7577(3) 0.1725(4) 0.144(2) Uani 1 1 d DU . .
C22 C -0.0596(6) 0.8030(2) -0.0141(3) 0.080(3) Uani 1 1 d . . .
H22C H -0.0019 0.8017 -0.0213 0.096 Uiso 1 1 calc R . .
C23 C -0.1073(6) 0.8065(2) -0.0671(3) 0.081(3) Uani 1 1 d . . .
H23C H -0.0897 0.7856 -0.0898 0.098 Uiso 1 1 calc R . .
H23D H -0.1659 0.8021 -0.0648 0.098 Uiso 1 1 calc R . .
C24 C -0.0659(6) 0.7681(2) 0.0193(3) 0.088(3) Uani 1 1 d . . .
H24C H -0.0621 0.7440 -0.0013 0.132 Uiso 1 1 calc R . .
H24D H -0.1186 0.7685 0.0323 0.132 Uiso 1 1 calc R . .
H24E H -0.0214 0.7685 0.0491 0.132 Uiso 1 1 calc R . .
C25 C -0.2120(4) 0.9117(2) 0.0168(2) 0.057(2) Uani 1 1 d . . .
H25A H -0.2687 0.9218 0.0135 0.068 Uiso 1 1 calc R . .
H25B H -0.2018 0.8938 0.0475 0.068 Uiso 1 1 calc R . .
C26 C -0.1521(4) 0.94522(19) 0.0227(3) 0.0538(19) Uani 1 1 d . . .
H26A H -0.1671 0.9634 -0.0078 0.065 Uiso 1 1 calc R . .
C27 C -0.1572(6) 0.9682(3) 0.0716(3) 0.097(3) Uani 1 1 d . . .
H27A H -0.1176 0.9900 0.0745 0.145 Uiso 1 1 calc R . .
H27B H -0.1448 0.9508 0.1022 0.145 Uiso 1 1 calc R . .
H27C H -0.2125 0.9790 0.0701 0.145 Uiso 1 1 calc R . .
C28 C 0.0598(4) 0.9228(3) -0.0780(3) 0.073(2) Uani 1 1 d . . .
H28A H 0.0636 0.9465 -0.0545 0.088 Uiso 1 1 calc R . .
C29 C -0.0084(4) 0.9314(2) -0.1164(3) 0.064(2) Uani 1 1 d . . .
H29A H -0.0114 0.9120 -0.1454 0.077 Uiso 1 1 calc R . .
H29B H -0.0018 0.9581 -0.1312 0.077 Uiso 1 1 calc R . .
C30 C 0.1442(4) 0.9207(2) -0.0942(3) 0.070(2) Uani 1 1 d . . .
H30A H 0.1529 0.9441 -0.1152 0.105 Uiso 1 1 calc R . .
H30B H 0.1483 0.8968 -0.1151 0.105 Uiso 1 1 calc R . .
H30C H 0.1858 0.9199 -0.0627 0.105 Uiso 1 1 calc R . .
C31 C 0.1322(4) 0.7981(2) 0.5295(3) 0.068(2) Uani 1 1 d . . .
H31A H 0.1058 0.8103 0.4963 0.082 Uiso 1 1 calc R . .
H31B H 0.0913 0.7974 0.5538 0.082 Uiso 1 1 calc R . .
C32 C 0.2000(4) 0.8227(2) 0.5522(3) 0.076(2) Uani 1 1 d . . .
H32A H 0.2157 0.8117 0.5883 0.092 Uiso 1 1 calc R . .
C33 C 0.1761(6) 0.8653(3) 0.5620(4) 0.093(3) Uani 1 1 d U . .
H33A H 0.2242 0.8798 0.5791 0.139 Uiso 1 1 calc R . .
H33B H 0.1337 0.8656 0.5848 0.139 Uiso 1 1 calc R . .
H33C H 0.1549 0.8780 0.5285 0.139 Uiso 1 1 calc R . .
C34 C 0.3642(4) 0.69432(19) 0.4452(2) 0.0529(18) Uani 1 1 d . . .
H34A H 0.3505 0.7092 0.4115 0.063 Uiso 1 1 calc R . .
C35 C 0.4352(4) 0.7162(2) 0.4771(3) 0.067(2) Uani 1 1 d . . .
H35A H 0.4529 0.7021 0.5106 0.080 Uiso 1 1 calc R . .
H35B H 0.4820 0.7171 0.4573 0.080 Uiso 1 1 calc R . .
C36 C 0.3811(6) 0.6512(2) 0.4299(3) 0.096(3) Uani 1 1 d . . .
H36A H 0.3318 0.6400 0.4093 0.144 Uiso 1 1 calc R . .
H36B H 0.3965 0.6354 0.4618 0.144 Uiso 1 1 calc R . .
H36C H 0.4259 0.6508 0.4090 0.144 Uiso 1 1 calc R . .
C1A C 0.3107(5) 0.9028(3) 0.2711(3) 0.107(3) Uani 1 1 d DU . .
C2A C 0.2390(7) 0.8950(3) 0.2252(3) 0.128(4) Uani 1 1 d DU D .
O2A O 0.2450(8) 0.9241(4) 0.1886(5) 0.129(5) Uani 0.50 1 d PD D 1
O2B O 0.2483(10) 0.8688(4) 0.1834(5) 0.134(4) Uani 0.50 1 d PDU D 2
O1B O 0.3841(6) 0.8871(4) 0.2572(5) 0.114(5) Uani 0.50 1 d PD E 2
O1A O 0.2910(10) 0.8702(4) 0.3031(5) 0.137(4) Uani 0.50 1 d PDU E 1
O1W O 0.4185(6) 1.0938(3) 0.0916(4) 0.183(4) Uani 1 1 d . . .
O2W O 0.2461(6) 1.1265(3) 0.1684(3) 0.190(4) Uani 1 1 d . . .
O3W O 0.0607(6) 0.6764(3) 0.3671(3) 0.163(3) Uani 1 1 d U . .
O4W O 0.4871(8) 1.1218(4) 0.1950(5) 0.225(4) Uani 1 1 d U . .
O5W O -0.0713(8) 0.8149(4) 0.3742(5) 0.231(4) Uani 1 1 d U . .
O6W O -0.2514(7) 0.8162(3) 0.0335(4) 0.198(4) Uani 1 1 d U . .
O7W O -0.0018(6) 0.6940(3) 0.2639(4) 0.199(5) Uani 1 1 d . . .
O8W O 0.5743(7) 0.8892(4) 0.0129(4) 0.207(4) Uani 1 1 d U . .
O9W O -0.0066(8) 0.6858(4) 0.1460(5) 0.236(4) Uani 1 1 d U . .
O10W O -0.0815(9) 0.9225(4) 0.4086(5) 0.256(4) Uani 1 1 d U . .
O11W O 0.4177(9) 0.6869(4) 0.1457(5) 0.266(4) Uani 1 1 d U . .
O12W O 0.0628(4) 0.7528(2) 0.4054(2) 0.111(2) Uani 1 1 d U . .
O13W O -0.3217(12) 0.8582(6) 0.1066(7) 0.175(5) Uani 0.50 1 d PU . .
O14W O -0.2617(12) 0.8127(6) 0.4239(7) 0.169(5) Uani 0.50 1 d PU . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O42 V1 O3 103.90(16) . .
O42 V1 O22 112.69(18) . .
O3 V1 O22 85.49(14) . .
O42 V1 O20 114.41(18) . .
O3 V1 O20 87.51(13) . .
O22 V1 O20 132.70(15) . .
O42 V1 O33 101.75(16) . .
O3 V1 O33 152.92(14) . .
O22 V1 O33 92.58(13) . .
O20 V1 O33 74.01(13) . .
O42 V1 V9 107.56(14) . .
O3 V1 V9 43.02(10) . .
O22 V1 V9 43.58(9) . .
O20 V1 V9 121.53(10) . .
O33 V1 V9 134.03(10) . .
O48 V2 O24 110.49(18) . .
O48 V2 O21 111.25(17) . .
O24 V2 O21 86.11(14) . .
O48 V2 O8 115.83(17) . .
O24 V2 O8 80.04(14) . .
O21 V2 O8 132.86(14) . .
O48 V2 O31 103.10(18) . .
O24 V2 O31 145.02(14) . .
O21 V2 O31 90.79(14) . .
O8 V2 O31 76.76(14) . .
O48 V2 V13 111.58(15) . .
O24 V2 V13 43.30(9) . .
O21 V2 V13 43.88(10) . .
O8 V2 V13 115.68(11) . .
O31 V2 V13 130.06(9) . .
O48 V2 V17 119.91(14) . .
O24 V2 V17 40.85(10) . .
O21 V2 V17 114.87(11) . .
O8 V2 V17 39.22(10) . .
O31 V2 V17 112.42(10) . .
V13 V2 V17 80.07(3) . .
O48 V2 V18 113.39(15) . .
O24 V2 V18 113.42(11) . .
O21 V2 V18 119.14(11) . .
O8 V2 V18 36.30(10) . .
O31 V2 V18 40.54(10) . .
V13 V2 V18 134.78(4) . .
V17 V2 V18 73.99(3) . .
O53 V3 O15 105.37(16) . .
O53 V3 O11 111.40(19) . .
O15 V3 O11 86.13(14) . .
O53 V3 O2 113.66(18) . .
O15 V3 O2 87.53(14) . .
O11 V3 O2 134.57(15) . .
O53 V3 O18 101.16(16) . .
O15 V3 O18 152.41(14) . .
O11 V3 O18 91.24(13) . .
O2 V3 O18 74.87(13) . .
O53 V3 V14 107.93(13) . .
O15 V3 V14 43.42(10) . .
O11 V3 V14 43.79(9) . .
O2 V3 V14 122.59(9) . .
O18 V3 V14 132.78(10) . .
O37 V4 O38 111.06(18) . .
O37 V4 O26 105.77(16) . .
O38 V4 O26 84.61(14) . .
O37 V4 O7 115.30(18) . .
O38 V4 O7 133.31(15) . .
O26 V4 O7 88.09(14) . .
O37 V4 O13 99.36(16) . .
O38 V4 O13 92.83(14) . .
O26 V4 O13 153.94(14) . .
O7 V4 O13 74.85(13) . .
O37 V4 V5 107.08(13) . .
O38 V4 V5 43.13(10) . .
O26 V4 V5 42.76(10) . .
O7 V4 V5 122.52(10) . .
O13 V4 V5 134.31(10) . .
O57 V5 O26 109.05(18) . .
O57 V5 O38 110.18(18) . .
O26 V5 O38 83.99(14) . .
O57 V5 O14 116.02(17) . .
O26 V5 O14 80.12(14) . .
O38 V5 O14 133.78(14) . .
O57 V5 O10 105.64(18) . .
O26 V5 O10 144.16(14) . .
O38 V5 O10 92.44(13) . .
O14 V5 O10 76.87(13) . .
O57 V5 V4 108.75(15) . .
O26 V5 V4 42.72(9) . .
O38 V5 V4 42.53(10) . .
O14 V5 V4 116.31(10) . .
O10 V5 V4 130.51(9) . .
O57 V5 V16 120.16(14) . .
O26 V5 V16 40.16(10) . .
O38 V5 V16 112.50(11) . .
O14 V5 V16 39.96(10) . .
O10 V5 V16 112.24(10) . .
V4 V5 V16 79.06(3) . .
O57 V5 V19 116.57(15) . .
O26 V5 V19 113.05(10) . .
O38 V5 V19 119.27(11) . .
O14 V5 V19 36.94(10) . .
O10 V5 V19 39.93(9) . .
V4 V5 V19 134.40(4) . .
V16 V5 V19 74.41(3) . .
O36 V6 O12 108.19(17) . .
O36 V6 O32 109.12(17) . .
O12 V6 O32 93.12(15) . .
O36 V6 O19 107.77(17) . .
O12 V6 O19 143.74(14) . .
O32 V6 O19 79.44(14) . .
O36 V6 O6 107.92(17) . .
O12 V6 O6 77.94(14) . .
O32 V6 O6 142.86(14) . .
O19 V6 O6 86.82(13) . .
O36 V6 V8 112.63(14) . .
O12 V6 V8 125.37(11) . .
O32 V6 V8 40.02(10) . .
O19 V6 V8 39.48(10) . .
O6 V6 V8 119.68(10) . .
O36 V6 V20 112.88(14) . .
O12 V6 V20 37.04(10) . .
O32 V6 V20 122.25(11) . .
O19 V6 V20 120.77(10) . .
O6 V6 V20 40.92(10) . .
V8 V6 V20 134.44(3) . .
O58 V7 O5 105.08(16) . .
O58 V7 O16 111.97(19) . .
O5 V7 O16 85.85(14) . .
O58 V7 O33 113.32(18) . .
O5 V7 O33 87.31(13) . .
O16 V7 O33 134.43(15) . .
O58 V7 O20 102.30(17) . .
O5 V7 O20 151.54(14) . .
O16 V7 O20 91.11(14) . .
O33 V7 O20 74.74(13) . .
O58 V7 V20 106.18(15) . .
O5 V7 V20 43.63(10) . .
O16 V7 V20 43.90(9) . .
O33 V7 V20 123.74(10) . .
O20 V7 V20 133.23(10) . .
O47 V8 O19 108.79(18) . .
O47 V8 O35 112.02(17) . .
O19 V8 O35 85.41(14) . .
O47 V8 O32 115.33(16) . .
O19 V8 O32 79.98(14) . .
O35 V8 O32 132.66(15) . .
O47 V8 O23 103.18(17) . .
O19 V8 O23 146.14(14) . .
O35 V8 O23 92.89(14) . .
O32 V8 O23 76.50(14) . .
O47 V8 V10 110.33(14) . .
O19 V8 V10 42.84(9) . .
O35 V8 V10 43.76(11) . .
O32 V8 V10 115.54(10) . .
O23 V8 V10 132.48(9) . .
O47 V8 V6 117.65(14) . .
O19 V8 V6 40.10(10) . .
O35 V8 V6 114.28(11) . .
O32 V8 V6 39.93(10) . .
O23 V8 V6 113.58(10) . .
V10 V8 V6 79.35(3) . .
O47 V8 V17 114.15(14) . .
O19 V8 V17 113.12(10) . .
O35 V8 V17 119.62(11) . .
O32 V8 V17 36.04(10) . .
O23 V8 V17 40.48(9) . .
V10 V8 V17 135.00(4) . .
V6 V8 V17 74.57(3) . .
O60 V9 O3 108.77(17) . .
O60 V9 O22 110.28(17) . .
O3 V9 O22 85.51(14) . .
O60 V9 O1 115.10(16) . .
O3 V9 O1 79.77(14) . .
O22 V9 O1 134.61(14) . .
O60 V9 O4 103.53(17) . .
O3 V9 O4 146.12(14) . .
O22 V9 O4 92.85(13) . .
O1 V9 O4 77.50(13) . .
O60 V9 V1 109.38(14) . .
O3 V9 V1 42.65(9) . .
O22 V9 V1 43.97(10) . .
O1 V9 V1 115.88(10) . .
O4 V9 V1 132.45(9) . .
O60 V9 V19 117.77(13) . .
O3 V9 V19 39.85(9) . .
O22 V9 V19 114.93(11) . .
O1 V9 V19 39.96(10) . .
O4 V9 V19 114.22(10) . .
V1 V9 V19 79.19(3) . .
O60 V9 V12 114.49(14) . .
O3 V9 V12 113.47(10) . .
O22 V9 V12 120.53(11) . .
O1 V9 V12 36.94(10) . .
O4 V9 V12 40.57(9) . .
V1 V9 V12 135.66(4) . .
V19 V9 V12 75.25(3) . .
O55 V10 O19 105.05(17) . .
O55 V10 O35 110.96(19) . .
O19 V10 O35 85.24(14) . .
O55 V10 O13 113.48(19) . .
O19 V10 O13 88.31(13) . .
O35 V10 O13 135.24(15) . .
O55 V10 O7 101.80(16) . .
O19 V10 O7 152.26(15) . .
O35 V10 O7 91.66(14) . .
O13 V10 O7 74.60(13) . .
O55 V10 V8 106.87(14) . .
O19 V10 V8 43.12(10) . .
O35 V10 V8 43.31(9) . .
O13 V10 V8 123.62(10) . .
O7 V10 V8 132.86(10) . .
O11 V11 O35 101.77(15) . .
O11 V11 O40 94.05(14) . .
O35 V11 O40 91.04(14) . .
O11 V11 O50 91.57(14) . .
O35 V11 O50 93.76(14) . .
O40 V11 O50 171.72(14) . .
O11 V11 N9 167.60(13) . .
O35 V11 N9 90.44(13) . .
O40 V11 N9 87.80(13) . .
O50 V11 N9 85.42(13) . .
O11 V11 N10 89.77(13) . .
O35 V11 N10 168.42(13) . .
O40 V11 N10 87.19(13) . .
O50 V11 N10 86.76(13) . .
N9 V11 N10 78.06(18) . .
O9 V12 O29 107.29(16) . .
O9 V12 O1 105.12(16) . .
O29 V12 O1 93.12(15) . .
O9 V12 O15 109.34(16) . .
O29 V12 O15 80.39(14) . .
O1 V12 O15 145.33(14) . .
O9 V12 O4 108.80(16) . .
O29 V12 O4 143.87(14) . .
O1 V12 O4 79.10(14) . .
O15 V12 O4 86.32(14) . .
O9 V12 V14 113.13(14) . .
O29 V12 V14 40.67(10) . .
O1 V12 V14 126.17(10) . .
O15 V12 V14 39.75(10) . .
O4 V12 V14 119.50(10) . .
O9 V12 V9 111.30(14) . .
O29 V12 V9 123.13(11) . .
O1 V12 V9 37.59(9) . .
O15 V12 V9 121.50(10) . .
O4 V12 V9 41.52(10) . .
V14 V12 V9 135.57(3) . .
O59 V13 O24 105.21(16) . .
O59 V13 O21 111.10(18) . .
O24 V13 O21 86.62(14) . .
O59 V13 O18 114.86(18) . .
O24 V13 O18 87.94(14) . .
O21 V13 O18 133.52(14) . .
O59 V13 O2 100.69(16) . .
O24 V13 O2 153.09(14) . .
O21 V13 O2 90.82(13) . .
O18 V13 O2 74.53(13) . .
O59 V13 V2 107.67(14) . .
O24 V13 V2 43.74(10) . .
O21 V13 V2 43.97(9) . .
O18 V13 V2 122.66(10) . .
O2 V13 V2 132.73(10) . .
O54 V14 O15 109.84(18) . .
O54 V14 O11 111.23(18) . .
O15 V14 O11 84.95(14) . .
O54 V14 O29 114.86(17) . .
O15 V14 O29 79.68(14) . .
O11 V14 O29 133.91(15) . .
O54 V14 O25 103.32(18) . .
O15 V14 O25 145.28(15) . .
O11 V14 O25 92.61(14) . .
O29 V14 O25 77.30(14) . .
O54 V14 V3 110.94(15) . .
O15 V14 V3 42.87(9) . .
O11 V14 V3 43.14(11) . .
O29 V14 V3 115.61(10) . .
O25 V14 V3 131.17(9) . .
O54 V14 V12 118.53(15) . .
O15 V14 V12 40.25(10) . .
O11 V14 V12 114.35(11) . .
O29 V14 V12 39.46(10) . .
O25 V14 V12 113.27(10) . .
V3 V14 V12 79.51(3) . .
O54 V14 V16 113.92(14) . .
O15 V14 V16 113.12(11) . .
O11 V14 V16 120.16(11) . .
O29 V14 V16 36.78(11) . .
O25 V14 V16 40.54(9) . .
V3 V14 V16 134.76(4) . .
V12 V14 V16 74.50(3) . .
O21 V15 O22 100.90(15) . .
O21 V15 O39 90.34(14) . .
O22 V15 O39 93.64(14) . .
O21 V15 O30 95.04(14) . .
O22 V15 O30 91.39(14) . .
O39 V15 O30 171.82(15) . .
O21 V15 N8 168.73(15) . .
O22 V15 N8 90.27(15) . .
O39 V15 N8 87.39(15) . .
O30 V15 N8 86.13(15) . .
O21 V15 N7 90.28(14) . .
O22 V15 N7 168.58(15) . .
O39 V15 N7 88.54(14) . .
O30 V15 N7 85.28(14) . .
N8 V15 N7 78.6(2) . .
O46 V16 O14 106.72(16) . .
O46 V16 O29 104.27(17) . .
O14 V16 O29 94.74(15) . .
O46 V16 O26 108.46(16) . .
O14 V16 O26 81.06(14) . .
O29 V16 O26 146.83(13) . .
O46 V16 O25 106.62(16) . .
O14 V16 O25 146.63(13) . .
O29 V16 O25 78.45(14) . .
O26 V16 O25 87.13(14) . .
O46 V16 V5 113.60(13) . .
O14 V16 V5 41.20(10) . .
O29 V16 V5 127.60(11) . .
O26 V16 V5 39.87(10) . .
O25 V16 V5 120.46(10) . .
O46 V16 V14 109.00(13) . .
O14 V16 V14 125.71(10) . .
O29 V16 V14 37.49(10) . .
O26 V16 V14 122.56(10) . .
O25 V16 V14 40.99(10) . .
V5 V16 V14 137.36(3) . .
O34 V17 O8 105.56(16) . .
O34 V17 O32 106.05(17) . .
O8 V17 O32 94.59(15) . .
O34 V17 O24 108.46(17) . .
O8 V17 O24 80.31(14) . .
O32 V17 O24 145.23(13) . .
O34 V17 O23 111.36(17) . .
O8 V17 O23 143.01(13) . .
O32 V17 O23 77.68(14) . .
O24 V17 O23 85.93(14) . .
O34 V17 V2 111.49(14) . .
O8 V17 V2 40.50(10) . .
O32 V17 V2 127.09(11) . .
O24 V17 V2 39.83(10) . .
O23 V17 V2 118.83(10) . .
O34 V17 V8 113.15(14) . .
O8 V17 V8 123.29(11) . .
O32 V17 V8 36.42(10) . .
O24 V17 V8 121.32(10) . .
O23 V17 V8 41.28(10) . .
V2 V17 V8 135.36(3) . .
O44 V18 O8 108.45(17) . .
O44 V18 O5 105.26(17) . .
O8 V18 O5 145.36(13) . .
O44 V18 O12 111.17(17) . .
O8 V18 O12 93.34(15) . .
O5 V18 O12 81.64(14) . .
O44 V18 O31 105.47(17) . .
O8 V18 O31 77.93(14) . .
O5 V18 O31 85.78(13) . .
O12 V18 O31 143.21(14) . .
O44 V18 V20 113.05(14) . .
O8 V18 V20 126.72(11) . .
O5 V18 V20 40.53(10) . .
O12 V18 V20 41.14(10) . .
O31 V18 V20 119.31(10) . .
O44 V18 V2 110.06(14) . .
O8 V18 V2 37.14(10) . .
O5 V18 V2 121.51(10) . .
O12 V18 V2 123.61(11) . .
O31 V18 V2 40.88(10) . .
V20 V18 V2 136.60(3) . .
O27 V19 O14 107.43(16) . .
O27 V19 O1 109.02(16) . .
O14 V19 O1 93.66(14) . .
O27 V19 O3 106.02(17) . .
O14 V19 O3 146.26(13) . .
O1 V19 O3 79.47(14) . .
O27 V19 O10 107.68(16) . .
O14 V19 O10 78.62(14) . .
O1 V19 O10 143.13(13) . .
O3 V19 O10 87.27(14) . .
O27 V19 V9 111.70(13) . .
O14 V19 V9 126.97(10) . .
O1 V19 V9 40.41(10) . .
O3 V19 V9 39.10(10) . .
O10 V19 V9 119.63(10) . .
O27 V19 V5 112.38(13) . .
O14 V19 V5 37.91(10) . .
O1 V19 V5 123.34(11) . .
O3 V19 V5 121.89(10) . .
O10 V19 V5 40.71(10) . .
V9 V19 V5 135.78(3) . .
O45 V20 O5 108.11(17) . .
O45 V20 O16 111.87(17) . .
O5 V20 O16 84.27(14) . .
O45 V20 O12 116.53(16) . .
O5 V20 O12 80.95(14) . .
O16 V20 O12 131.60(14) . .
O45 V20 O6 103.95(17) . .
O5 V20 O6 146.58(14) . .
O16 V20 O6 92.49(13) . .
O12 V20 O6 76.52(13) . .
O45 V20 V7 108.18(14) . .
O5 V20 V7 42.43(9) . .
O16 V20 V7 43.47(10) . .
O12 V20 V7 116.49(10) . .
O6 V20 V7 132.69(9) . .
O45 V20 V18 118.58(14) . .
O5 V20 V18 40.35(9) . .
O16 V20 V18 112.66(11) . .
O12 V20 V18 40.64(10) . .
O6 V20 V18 113.98(10) . .
V7 V20 V18 79.28(3) . .
O45 V20 V6 115.77(14) . .
O5 V20 V6 113.89(10) . .
O16 V20 V6 118.46(11) . .
O12 V20 V6 36.10(10) . .
O6 V20 V6 40.43(9) . .
V7 V20 V6 135.65(4) . .
V18 V20 V6 75.09(3) . .
O16 V21 O38 99.22(15) . .
O16 V21 O41 91.86(14) . .
O38 V21 O41 94.06(14) . .
O16 V21 O17 93.83(14) . .
O38 V21 O17 92.16(14) . .
O41 V21 O17 170.80(14) . .
O16 V21 N1 167.95(13) . .
O38 V21 N1 92.69(13) . .
O41 V21 N1 85.45(13) . .
O17 V21 N1 87.50(13) . .
O16 V21 N2 90.51(11) . .
O38 V21 N2 170.06(11) . .
O41 V21 N2 83.53(11) . .
O17 V21 N2 89.19(12) . .
N1 V21 N2 77.52(17) . .
O56 P1 O17 113.4(2) . .
O56 P1 O6 110.84(19) . .
O17 P1 O6 108.4(2) . .
O56 P1 O13 111.0(2) . .
O17 P1 O13 106.61(18) . .
O6 P1 O13 106.34(18) . .
O49 P2 O39 113.8(2) . .
O49 P2 O4 111.08(19) . .
O39 P2 O4 108.07(19) . .
O49 P2 O2 110.4(2) . .
O39 P2 O2 107.25(18) . .
O4 P2 O2 105.93(18) . .
O52 P3 O41 113.0(2) . .
O52 P3 O10 112.53(19) . .
O41 P3 O10 108.37(19) . .
O52 P3 O20 110.6(2) . .
O41 P3 O20 107.17(18) . .
O10 P3 O20 104.66(19) . .
O43 P4 O50 114.6(2) . .
O43 P4 O23 109.95(19) . .
O50 P4 O23 108.2(2) . .
O43 P4 O18 109.8(2) . .
O50 P4 O18 107.37(18) . .
O23 P4 O18 106.56(19) . .
O28 P5 O40 114.2(2) . .
O28 P5 O25 111.89(19) . .
O40 P5 O25 108.0(2) . .
O28 P5 O7 109.0(2) . .
O40 P5 O7 107.69(18) . .
O25 P5 O7 105.58(19) . .
O51 P6 O30 114.1(2) . .
O51 P6 O31 110.58(19) . .
O30 P6 O31 108.1(2) . .
O51 P6 O33 109.0(2) . .
O30 P6 O33 108.56(18) . .
O31 P6 O33 106.15(19) . .
N15 Co1 N17 173.8(2) . .
N15 Co1 N18 90.8(2) . .
N17 Co1 N18 83.8(2) . .
N15 Co1 N20 92.8(2) . .
N17 Co1 N20 92.8(2) . .
N18 Co1 N20 175.0(2) . .
N15 Co1 N19 92.8(2) . .
N17 Co1 N19 90.5(2) . .
N18 Co1 N19 91.9(2) . .
N20 Co1 N19 84.41(19) . .
N15 Co1 N16 84.44(19) . .
N17 Co1 N16 92.68(19) . .
N18 Co1 N16 91.9(2) . .
N20 Co1 N16 92.0(2) . .
N19 Co1 N16 175.3(2) . .
N5 Co2 N4 94.9(2) . .
N5 Co2 O51 95.17(19) . .
N4 Co2 O51 166.13(14) . .
N5 Co2 N6 81.0(2) . .
N4 Co2 N6 100.59(19) . .
O51 Co2 N6 90.42(13) . .
N5 Co2 N3 107.3(3) . .
N4 Co2 N3 80.7(2) . .
O51 Co2 N3 87.22(14) . .
N6 Co2 N3 171.6(2) . .
N21 Co3 N24 177.46(17) . .
N21 Co3 N23 99.32(18) . .
N24 Co3 N23 79.88(18) . .
N21 Co3 N22 79.67(18) . .
N24 Co3 N22 101.20(18) . .
N23 Co3 N22 178.03(17) . .
N21 Co3 O28 92.67(12) . 4_576
N24 Co3 O28 89.70(12) . 4_576
N23 Co3 O28 86.89(12) . 4_576
N22 Co3 O28 91.46(11) . 4_576
N21 Co3 O43 88.84(12) . .
N24 Co3 O43 88.81(12) . .
N23 Co3 O43 93.91(12) . .
N22 Co3 O43 87.77(11) . .
O28 Co3 O43 178.15(14) 4_576 .
N12 Co4 N11 84.9(3) . .
N12 Co4 N13 96.2(3) . .
N11 Co4 N13 175.2(2) . .
N12 Co4 N14 172.8(3) . .
N11 Co4 N14 98.1(3) . .
N13 Co4 N14 81.4(3) . .
N12 Co4 O49 86.47(19) . .
N11 Co4 O49 91.70(15) . .
N13 Co4 O49 93.05(19) . .
N14 Co4 O49 86.8(2) . .
N12 Co4 O56 96.29(19) . 1_455
N11 Co4 O56 90.76(15) . 1_455
N13 Co4 O56 84.45(19) . 1_455
N14 Co4 O56 90.3(2) . 1_455
O49 Co4 O56 176.45(15) . 1_455
V12 O1 V19 146.78(19) . .
V12 O1 V9 105.47(15) . .
V19 O1 V9 99.63(15) . .
P2 O2 V3 126.45(18) . .
P2 O2 V13 126.81(19) . .
V3 O2 V13 105.31(14) . .
V1 O3 V9 94.33(14) . .
V1 O3 V19 146.69(18) . .
V9 O3 V19 101.05(15) . .
P2 O4 V12 130.2(2) . .
P2 O4 V9 131.0(2) . .
V12 O4 V9 97.91(14) . .
V7 O5 V18 146.91(18) . .
V7 O5 V20 93.94(14) . .
V18 O5 V20 99.12(15) . .
P1 O6 V6 130.4(2) . .
P1 O6 V20 129.95(19) . .
V6 O6 V20 98.66(14) . .
P5 O7 V4 126.46(18) . .
P5 O7 V10 126.0(2) . .
V4 O7 V10 105.86(15) . .
V17 O8 V18 145.82(19) . .
V17 O8 V2 100.28(15) . .
V18 O8 V2 106.56(16) . .
P3 O10 V19 129.4(2) . .
P3 O10 V5 130.67(19) . .
V19 O10 V5 99.36(15) . .
V3 O11 V11 132.00(17) . .
V3 O11 V14 93.07(15) . .
V11 O11 V14 129.48(18) . .
V6 O12 V18 146.85(19) . .
V6 O12 V20 106.87(16) . .
V18 O12 V20 98.22(15) . .
P1 O13 V10 127.16(18) . .
P1 O13 V4 127.81(19) . .
V10 O13 V4 104.37(14) . .
V16 O14 V19 144.04(19) . .
V16 O14 V5 98.84(15) . .
V19 O14 V5 105.14(15) . .
V3 O15 V14 93.72(14) . .
V3 O15 V12 146.36(19) . .
V14 O15 V12 100.00(15) . .
V21 O16 V7 129.13(18) . .
V21 O16 V20 127.60(18) . .
V7 O16 V20 92.63(14) . .
P1 O17 V21 129.2(2) . .
P4 O18 V13 125.72(17) . .
P4 O18 V3 128.03(19) . .
V13 O18 V3 104.81(14) . .
V10 O19 V8 94.04(15) . .
V10 O19 V6 146.05(18) . .
V8 O19 V6 100.42(14) . .
P3 O20 V7 125.88(19) . .
P3 O20 V1 125.64(18) . .
V7 O20 V1 105.84(14) . .
V15 O21 V13 132.40(18) . .
V15 O21 V2 128.22(18) . .
V13 O21 V2 92.15(14) . .
V15 O22 V9 130.19(18) . .
V15 O22 V1 131.38(17) . .
V9 O22 V1 92.45(14) . .
P4 O23 V17 130.6(2) . .
P4 O23 V8 130.20(19) . .
V17 O23 V8 98.24(15) . .
V13 O24 V2 92.96(14) . .
V13 O24 V17 145.30(18) . .
V2 O24 V17 99.32(15) . .
P5 O25 V16 129.5(2) . .
P5 O25 V14 131.42(19) . .
V16 O25 V14 98.47(14) . .
V4 O26 V5 94.52(15) . .
V4 O26 V16 145.13(18) . .
V5 O26 V16 99.97(15) . .
P5 O28 Co3 145.1(2) . 4_575
V12 O29 V16 146.0(2) . .
V12 O29 V14 99.87(15) . .
V16 O29 V14 105.73(17) . .
P6 O30 V15 126.7(2) . .
P6 O31 V18 128.7(2) . .
P6 O31 V2 132.6(2) . .
V18 O31 V2 98.58(15) . .
V17 O32 V6 145.8(2) . .
V17 O32 V8 107.54(17) . .
V6 O32 V8 100.04(15) . .
P6 O33 V7 127.40(18) . .
P6 O33 V1 127.21(19) . .
V7 O33 V1 105.04(14) . .
V8 O35 V11 128.79(17) . .
V8 O35 V10 92.93(15) . .
V11 O35 V10 130.99(17) . .
V4 O38 V21 130.49(18) . .
V4 O38 V5 94.34(14) . .
V21 O38 V5 128.77(18) . .
P2 O39 V15 129.0(2) . .
P5 O40 V11 128.8(2) . .
P3 O41 V21 128.3(2) . .
P4 O43 Co3 144.6(2) . .
P2 O49 Co4 144.3(2) . .
P4 O50 V11 128.1(2) . .
P6 O51 Co2 131.3(2) . .
P1 O56 Co4 139.4(2) . 1_655
C1 N1 V21 111.7(4) . .
C1 N1 H1C 109.3 . .
V21 N1 H1C 109.3 . .
C1 N1 H1D 109.3 . .
V21 N1 H1D 109.3 . .
H1C N1 H1D 107.9 . .
C2 N2 V21 112.0(4) . .
C2 N2 H2B 109.2 . .
V21 N2 H2B 109.2 . .
C2 N2 H2C 109.2 . .
V21 N2 H2C 109.2 . .
H2B N2 H2C 107.9 . .
C4 N3 C4A 35.2(5) . .
C4 N3 Co2 110.4(4) . .
C4A N3 Co2 113.3(5) . .
C5 N4 Co2 109.6(4) . .
C5 N4 H4B 109.7 . .
Co2 N4 H4B 109.7 . .
C5 N4 H4C 109.7 . .
Co2 N4 H4C 109.7 . .
H4B N4 H4C 108.2 . .
C7 N5 Co2 110.3(6) . .
C7 N5 H5C 109.6 . .
Co2 N5 H5C 109.6 . .
C7 N5 H5D 109.6 . .
Co2 N5 H5D 109.6 . .
H5C N5 H5D 108.1 . .
C8 N6 Co2 110.0(5) . .
C8 N6 H6D 109.7 . .
Co2 N6 H6D 109.7 . .
C8 N6 H6E 109.7 . .
Co2 N6 H6E 109.7 . .
H6D N6 H6E 108.2 . .
C10 N7 V15 112.0(5) . .
C10 N7 H7C 109.2 . .
V15 N7 H7C 109.2 . .
C10 N7 H7D 109.2 . .
V15 N7 H7D 109.2 . .
H7C N7 H7D 107.9 . .
C11 N8 V15 109.4(5) . .
C11 N8 H8B 109.8 . .
V15 N8 H8B 109.8 . .
C11 N8 H8C 109.8 . .
V15 N8 H8C 109.8 . .
H8B N8 H8C 108.2 . .
C13 N9 V11 112.4(4) . .
C13 N9 H9D 109.1 . .
V11 N9 H9D 109.1 . .
C13 N9 H9E 109.1 . .
V11 N9 H9E 109.1 . .
H9D N9 H9E 107.9 . .
C14 N10 V11 110.8(5) . .
C14 N10 H10C 109.5 . .
V11 N10 H10C 109.5 . .
C14 N10 H10D 109.5 . .
V11 N10 H10D 109.5 . .
H10C N10 H10D 108.1 . .
C16 N11 Co4 104.6(5) . .
C16 N11 H11B 110.8 . .
Co4 N11 H11B 110.8 . .
C16 N11 H11C 110.8 . .
Co4 N11 H11C 110.8 . .
H11B N11 H11C 108.9 . .
C17 N12 Co4 109.2(6) . .
C17 N12 H12D 109.8 . .
Co4 N12 H12D 109.8 . .
C17 N12 H12E 109.8 . .
Co4 N12 H12E 109.8 . .
H12D N12 H12E 108.3 . .
C19 N13 Co4 110.2(6) . .
C19 N13 H13C 109.6 . .
Co4 N13 H13C 109.6 . .
C19 N13 H13D 109.6 . .
Co4 N13 H13D 109.6 . .
H13C N13 H13D 108.1 . .
C20 N14 C20A 36.9(5) . .
C20 N14 Co4 106.5(5) . .
C20A N14 Co4 107.7(6) . .
C23 N15 Co1 111.6(4) . .
C23 N15 H15D 109.3 . .
Co1 N15 H15D 109.3 . .
C23 N15 H15E 109.3 . .
Co1 N15 H15E 109.3 . .
H15D N15 H15E 108.0 . .
C22 N16 Co1 110.1(4) . .
C22 N16 H16B 109.6 . .
Co1 N16 H16B 109.6 . .
C22 N16 H16C 109.6 . .
Co1 N16 H16C 109.6 . .
H16B N16 H16C 108.1 . .
C26 N17 Co1 110.3(4) . .
C26 N17 H17C 109.6 . .
Co1 N17 H17C 109.6 . .
C26 N17 H17D 109.6 . .
Co1 N17 H17D 109.6 . .
H17C N17 H17D 108.1 . .
C25 N18 Co1 110.4(4) . .
C25 N18 H18D 109.6 . .
Co1 N18 H18D 109.6 . .
C25 N18 H18E 109.6 . .
Co1 N18 H18E 109.6 . .
H18D N18 H18E 108.1 . .
C29 N19 Co1 108.9(4) . .
C29 N19 H19C 109.9 . .
Co1 N19 H19C 109.9 . .
C29 N19 H19D 109.9 . .
Co1 N19 H19D 109.9 . .
H19C N19 H19D 108.3 . .
C28 N20 Co1 111.0(4) . .
C28 N20 H20B 109.4 . .
Co1 N20 H20B 109.4 . .
C28 N20 H20C 109.4 . .
Co1 N20 H20C 109.4 . .
H20B N20 H20C 108.0 . .
C32 N21 Co3 111.6(4) . .
C32 N21 H21D 109.3 . .
Co3 N21 H21D 109.3 . .
C32 N21 H21E 109.3 . .
Co3 N21 H21E 109.3 . .
H21D N21 H21E 108.0 . .
C31 N22 Co3 108.9(4) . .
C31 N22 H22A 109.9 . .
Co3 N22 H22A 109.9 . .
C31 N22 H22B 109.9 . .
Co3 N22 H22B 109.9 . .
H22A N22 H22B 108.3 . .
C35 N23 Co3 110.1(4) . .
C35 N23 H23A 109.6 . .
Co3 N23 H23A 109.6 . .
C35 N23 H23B 109.6 . .
Co3 N23 H23B 109.6 . .
H23A N23 H23B 108.1 . .
C34 N24 Co3 109.4(4) . .
C34 N24 H24A 109.8 . .
Co3 N24 H24A 109.8 . .
C34 N24 H24B 109.8 . .
Co3 N24 H24B 109.8 . .
H24A N24 H24B 108.2 . .
C2 C1 N1 115.8(6) . .
C2 C1 H1A 108.3 . .
N1 C1 H1A 108.3 . .
C2 C1 H1B 108.3 . .
N1 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
C1 C2 N2 113.2(6) . .
C1 C2 C3 120.9(7) . .
N2 C2 C3 113.5(6) . .
C1 C2 H2A 101.9 . .
N2 C2 H2A 101.9 . .
C3 C2 H2A 101.9 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 N3 111.0(7) . .
C5 C4 C6 121.2(7) . .
N3 C4 C6 116.0(6) . .
C5 C4 H4A 101.5 . .
N3 C4 H4A 101.5 . .
C6 C4 H4A 101.5 . .
N3 C4A C5 100.3(7) . .
N3 C4A C6 106.4(7) . .
C5 C4A C6 107.9(8) . .
N3 C4A H4AA 113.7 . .
C5 C4A H4AA 113.7 . .
C6 C4A H4AA 113.7 . .
C4 C5 N4 121.6(7) . .
C4 C5 C4A 35.6(5) . .
N4 C5 C4A 117.9(7) . .
C4 C6 C4A 34.9(5) . .
C4 C6 H6A 109.7 . .
C4A C6 H6A 107.9 . .
C4 C6 H6B 119.3 . .
C4A C6 H6B 89.4 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 98.7 . .
C4A C6 H6C 128.7 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N5 C7 C8 113.0(9) . .
N5 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N5 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 C8 C9 122.4(9) . .
C7 C8 N6 105.9(8) . .
C9 C8 N6 111.9(8) . .
C7 C8 H8A 105.1 . .
C9 C8 H8A 105.1 . .
N6 C8 H8A 105.1 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N7 C10 C11 108.2(7) . .
N7 C10 H10A 110.0 . .
C11 C10 H10A 110.0 . .
N7 C10 H10B 110.0 . .
C11 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
C12 C11 N8 112.6(9) . .
C12 C11 C10 115.6(9) . .
N8 C11 C10 109.9(7) . .
C12 C11 H11A 106.0 . .
N8 C11 H11A 106.0 . .
C10 C11 H11A 106.0 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N9 114.1(6) . .
C14 C13 H13A 108.7 . .
N9 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
N9 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C13 C14 N10 112.3(6) . .
C13 C14 C15 116.0(7) . .
N10 C14 C15 113.1(8) . .
C13 C14 H14A 104.7 . .
N10 C14 H14A 104.7 . .
C15 C14 H14A 104.7 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C18 C16 C17 102.5(9) . .
C18 C16 N11 128.5(10) . .
C17 C16 N11 110.1(7) . .
C18 C16 H16A 104.5 . .
C17 C16 H16A 104.5 . .
N11 C16 H16A 104.5 . .
N12 C17 C16 115.3(8) . .
N12 C17 H17A 108.5 . .
C16 C17 H17A 108.5 . .
N12 C17 H17B 108.5 . .
C16 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N13 C19 C20 117.8(10) . .
N13 C19 C20A 115.6(9) . .
C20 C19 C20A 36.9(5) . .
N13 C19 H19A 107.9 . .
C20 C19 H19A 107.9 . .
C20A C19 H19A 74.4 . .
N13 C19 H19B 107.9 . .
C20 C19 H19B 107.9 . .
C20A C19 H19B 133.7 . .
H19A C19 H19B 107.2 . .
C19 C20 N14 117.4(9) . .
C19 C20 C21 126.6(9) . .
N14 C20 C21 99.3(7) . .
C19 C20 H20A 103.6 . .
N14 C20 H20A 103.6 . .
C21 C20 H20A 103.6 . .
N14 C20A C19 105.8(9) . .
N14 C20A C21 94.8(8) . .
C19 C20A C21 115.8(9) . .
N14 C20A H20D 112.9 . .
C19 C20A H20D 112.9 . .
C21 C20A H20D 112.9 . .
C20 C21 C20A 35.9(5) . .
C24 C22 C23 121.9(7) . .
C24 C22 N16 113.7(7) . .
C23 C22 N16 109.3(6) . .
C24 C22 H22C 103.1 . .
C23 C22 H22C 103.1 . .
N16 C22 H22C 103.1 . .
N15 C23 C22 113.0(6) . .
N15 C23 H23C 109.0 . .
C22 C23 H23C 109.0 . .
N15 C23 H23D 109.0 . .
C22 C23 H23D 109.0 . .
H23C C23 H23D 107.8 . .
C22 C24 H24C 109.5 . .
C22 C24 H24D 109.5 . .
H24C C24 H24D 109.5 . .
C22 C24 H24E 109.5 . .
H24C C24 H24E 109.5 . .
H24D C24 H24E 109.5 . .
C26 C25 N18 105.2(5) . .
C26 C25 H25A 110.7 . .
N18 C25 H25A 110.7 . .
C26 C25 H25B 110.7 . .
N18 C25 H25B 110.7 . .
H25A C25 H25B 108.8 . .
C27 C26 C25 111.0(6) . .
C27 C26 N17 115.3(6) . .
C25 C26 N17 107.1(5) . .
C27 C26 H26A 107.7 . .
C25 C26 H26A 107.7 . .
N17 C26 H26A 107.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 N20 111.4(6) . .
C29 C28 C30 119.2(6) . .
N20 C28 C30 114.4(6) . .
C29 C28 H28A 103.1 . .
N20 C28 H28A 103.1 . .
C30 C28 H28A 103.1 . .
C28 C29 N19 110.8(6) . .
C28 C29 H29A 109.5 . .
N19 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
N19 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 N22 114.3(6) . .
C32 C31 H31A 108.7 . .
N22 C31 H31A 108.7 . .
C32 C31 H31B 108.7 . .
N22 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
C31 C32 N21 112.7(6) . .
C31 C32 C33 114.0(6) . .
N21 C32 C33 117.1(7) . .
C31 C32 H32A 103.7 . .
N21 C32 H32A 103.7 . .
C33 C32 H32A 103.7 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N24 C34 C35 109.5(5) . .
N24 C34 C36 111.9(6) . .
C35 C34 C36 116.1(6) . .
N24 C34 H34A 106.2 . .
C35 C34 H34A 106.2 . .
C36 C34 H34A 106.2 . .
N23 C35 C34 109.1(5) . .
N23 C35 H35A 109.9 . .
C34 C35 H35A 109.9 . .
N23 C35 H35B 109.9 . .
C34 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O1B C1A O1A 97.8(10) . .
O1B C1A C2A 109.1(8) . .
O1A C1A C2A 95.3(8) . .
O2A C2A O2B 84.2(9) . .
O2A C2A C1A 105.8(9) . .
O2B C2A C1A 121.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O42 1.607(4) .
V1 O3 1.897(3) .
V1 O22 1.940(3) .
V1 O20 2.030(3) .
V1 O33 2.057(3) .
V1 V9 2.7913(12) .
V2 O48 1.609(4) .
V2 O24 1.925(3) .
V2 O21 1.932(3) .
V2 O8 1.957(3) .
V2 O31 2.057(4) .
V2 V13 2.7807(12) .
V2 V17 2.9657(13) .
V2 V18 3.1076(13) .
V3 O53 1.603(4) .
V3 O15 1.905(3) .
V3 O11 1.913(4) .
V3 O2 2.029(3) .
V3 O18 2.074(3) .
V3 V14 2.7943(12) .
V4 O37 1.589(4) .
V4 O38 1.919(4) .
V4 O26 1.926(3) .
V4 O7 2.013(4) .
V4 O13 2.078(3) .
V4 V5 2.8301(12) .
V5 O57 1.589(4) .
V5 O26 1.927(4) .
V5 O38 1.940(3) .
V5 O14 1.974(3) .
V5 O10 2.050(4) .
V5 V16 2.9614(12) .
V5 V19 3.1012(12) .
V6 O36 1.612(3) .
V6 O12 1.912(3) .
V6 O32 1.930(4) .
V6 O19 1.939(3) .
V6 O6 2.037(3) .
V6 V8 2.9600(13) .
V6 V20 3.1052(13) .
V7 O58 1.590(4) .
V7 O5 1.892(3) .
V7 O16 1.927(4) .
V7 O33 2.024(3) .
V7 O20 2.030(3) .
V7 V20 2.7977(12) .
V8 O47 1.641(4) .
V8 O19 1.913(3) .
V8 O35 1.918(3) .
V8 O32 1.933(3) .
V8 O23 2.070(4) .
V8 V10 2.7924(12) .
V8 V17 3.1045(12) .
V9 O60 1.604(4) .
V9 O3 1.910(3) .
V9 O22 1.926(3) .
V9 O1 1.954(3) .
V9 O4 2.066(3) .
V9 V19 2.9721(12) .
V9 V12 3.0871(12) .
V10 O55 1.599(4) .
V10 O19 1.904(3) .
V10 O35 1.934(4) .
V10 O13 2.039(3) .
V10 O7 2.064(3) .
V11 O11 1.928(4) .
V11 O35 1.931(3) .
V11 O40 2.027(3) .
V11 O50 2.032(3) .
V11 N9 2.167(5) .
V11 N10 2.172(5) .
V12 O9 1.616(3) .
V12 O29 1.912(4) .
V12 O1 1.925(3) .
V12 O15 1.945(3) .
V12 O4 2.027(3) .
V12 V14 2.9641(12) .
V13 O59 1.596(4) .
V13 O24 1.910(3) .
V13 O21 1.929(3) .
V13 O18 2.044(3) .
V13 O2 2.075(3) .
V14 O54 1.609(4) .
V14 O15 1.925(3) .
V14 O11 1.937(3) .
V14 O29 1.961(3) .
V14 O25 2.057(3) .
V14 V16 3.1013(12) .
V15 O21 1.916(3) .
V15 O22 1.918(3) .
V15 O39 2.033(3) .
V15 O30 2.041(4) .
V15 N8 2.158(5) .
V15 N7 2.160(5) .
V16 O46 1.614(3) .
V16 O14 1.925(3) .
V16 O29 1.929(4) .
V16 O26 1.939(3) .
V16 O25 2.038(3) .
V17 O34 1.597(3) .
V17 O8 1.906(4) .
V17 O32 1.915(4) .
V17 O24 1.966(3) .
V17 O23 2.037(3) .
V18 O44 1.614(4) .
V18 O8 1.919(3) .
V18 O5 1.928(3) .
V18 O12 1.934(3) .
V18 O31 2.043(3) .
V18 V20 2.9399(12) .
V19 O27 1.608(3) .
V19 O14 1.931(3) .
V19 O1 1.936(3) .
V19 O3 1.940(3) .
V19 O10 2.017(3) .
V20 O45 1.609(4) .
V20 O5 1.935(3) .
V20 O16 1.942(3) .
V20 O12 1.954(3) .
V20 O6 2.057(3) .
V21 O16 1.914(3) .
V21 O38 1.923(3) .
V21 O41 2.017(3) .
V21 O17 2.031(3) .
V21 N1 2.137(4) .
V21 N2 2.170(4) .
P1 O56 1.503(4) .
P1 O17 1.508(4) .
P1 O6 1.566(3) .
P1 O13 1.575(3) .
P2 O49 1.503(4) .
P2 O39 1.521(4) .
P2 O4 1.564(3) .
P2 O2 1.574(3) .
P3 O52 1.474(4) .
P3 O41 1.520(4) .
P3 O10 1.567(4) .
P3 O20 1.583(3) .
P4 O43 1.499(4) .
P4 O50 1.511(3) .
P4 O23 1.562(4) .
P4 O18 1.571(3) .
P5 O28 1.490(4) .
P5 O40 1.515(3) .
P5 O25 1.568(3) .
P5 O7 1.593(4) .
P6 O51 1.504(4) .
P6 O30 1.515(4) .
P6 O31 1.540(4) .
P6 O33 1.568(3) .
Co1 N15 1.942(5) .
Co1 N17 1.952(5) .
Co1 N18 1.958(5) .
Co1 N20 1.964(5) .
Co1 N19 1.966(5) .
Co1 N16 1.991(4) .
Co2 N5 2.066(7) .
Co2 N4 2.096(5) .
Co2 O51 2.106(3) .
Co2 N6 2.123(5) .
Co2 N3 2.124(6) .
Co3 N21 2.113(5) .
Co3 N24 2.114(5) .
Co3 N23 2.145(5) .
Co3 N22 2.153(5) .
Co3 O28 2.167(3) 4_576
Co3 O43 2.174(3) .
Co4 N12 2.110(7) .
Co4 N11 2.128(7) .
Co4 N13 2.147(7) .
Co4 N14 2.157(7) .
Co4 O49 2.222(4) .
Co4 O56 2.264(3) 1_455
O28 Co3 2.167(3) 4_575
O56 Co4 2.264(3) 1_655
N1 C1 1.429(9) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C2 1.447(8) .
N2 H2B 0.9000 .
N2 H2C 0.9000 .
N3 C4 1.461(9) .
N3 C4A 1.541(12) .
N4 C5 1.417(10) .
N4 H4B 0.9000 .
N4 H4C 0.9000 .
N5 C7 1.458(13) .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 C8 1.515(11) .
N6 H6D 0.9000 .
N6 H6E 0.9000 .
N7 C10 1.436(11) .
N7 H7C 0.9000 .
N7 H7D 0.9000 .
N8 C11 1.490(11) .
N8 H8B 0.9000 .
N8 H8C 0.9000 .
N9 C13 1.432(8) .
N9 H9D 0.9000 .
N9 H9E 0.9000 .
N10 C14 1.504(10) .
N10 H10C 0.9000 .
N10 H10D 0.9000 .
N11 C16 1.595(12) .
N11 H11B 0.9000 .
N11 H11C 0.9000 .
N12 C17 1.396(10) .
N12 H12D 0.9000 .
N12 H12E 0.9000 .
N13 C19 1.400(13) .
N13 H13C 0.9000 .
N13 H13D 0.9000 .
N14 C20 1.452(10) .
N14 C20A 1.525(13) .
N15 C23 1.423(9) .
N15 H15D 0.9000 .
N15 H15E 0.9000 .
N16 C22 1.482(9) .
N16 H16B 0.9000 .
N16 H16C 0.9000 .
N17 C26 1.478(8) .
N17 H17C 0.9000 .
N17 H17D 0.9000 .
N18 C25 1.505(8) .
N18 H18D 0.9000 .
N18 H18E 0.9000 .
N19 C29 1.506(8) .
N19 H19C 0.9000 .
N19 H19D 0.9000 .
N20 C28 1.479(9) .
N20 H20B 0.9000 .
N20 H20C 0.9000 .
N21 C32 1.424(9) .
N21 H21D 0.9000 .
N21 H21E 0.9000 .
N22 C31 1.455(8) .
N22 H22A 0.9000 .
N22 H22B 0.9000 .
N23 C35 1.449(8) .
N23 H23A 0.9000 .
N23 H23B 0.9000 .
N24 C34 1.459(8) .
N24 H24A 0.9000 .
N24 H24B 0.9000 .
C1 C2 1.378(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.483(11) .
C2 H2A 0.9800 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.412(9) .
C4 C6 1.467(10) .
C4 H4A 0.9800 .
C4A C5 1.542(12) .
C4A C6 1.560(12) .
C4A H4AA 0.9800 .
C6 H6A 0.9602 .
C6 H6B 0.9599 .
C6 H6C 0.9601 .
C7 C8 1.465(15) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.491(13) .
C8 H8A 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.492(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.452(16) .
C11 H11A 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.412(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.550(12) .
C14 H14A 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C18 1.449(16) .
C16 C17 1.489(14) .
C16 H16A 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.415(11) .
C19 C20A 1.546(12) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.516(10) .
C20 H20A 0.9800 .
C20A C21 1.546(13) .
C20A H20D 0.9800 .
C22 C24 1.445(10) .
C22 C23 1.443(10) .
C22 H22C 0.9800 .
C23 H23C 0.9700 .
C23 H23D 0.9700 .
C24 H24C 0.9600 .
C24 H24D 0.9600 .
C24 H24E 0.9600 .
C25 C26 1.466(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.461(10) .
C26 H26A 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.384(9) .
C28 C30 1.488(9) .
C28 H28A 0.9800 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.418(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.495(11) .
C32 H32A 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.488(9) .
C34 C36 1.516(10) .
C34 H34A 0.9800 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C1A O1B 1.391(12) .
C1A O1A 1.413(13) .
C1A C2A 1.531(10) .
C2A O2A 1.350(12) .
C2A O2B 1.394(13) .
