#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:13:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179403 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330002.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_4330002
loop_
_publ_author_name
'Alexander E. Anderson'
'Michael P. Weberski'
'Craig C. McLauchlan'
_publ_contact_author_address
; Department of Chemistry
  Illinois State University
  Campus Box 4160
  Normal, IL 61790-4160, USA
;
_publ_contact_author_email       mclauchlan@ilstu.edu
_publ_contact_author_fax         +(309)438-5538
_publ_contact_author_name        'Craig C. McLauchlan'
_publ_contact_author_phone       +(309)438-7019
_publ_section_title
;
 Phosph(on/in)ate-Bridged Vanadium(IV) Dimers: Synthesis and
 Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8719
_journal_page_last               8728
_journal_paper_doi               10.1021/ic3002306
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C46 H80 Co2 N2 O32 P8 V2'
_chemical_formula_sum            'C46 H80 Co2 N2 O32 P8 V2'
_chemical_formula_weight         1640.62
_chemical_name_systematic
; 
 ? 
;
_chemical_temperature_decomposition 373
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.036(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.904(2)
_cell_length_b                   16.653(3)
_cell_length_c                   15.653(3)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.331
_cell_measurement_theta_min      2.445
_cell_volume                     3382.8(10)
_computing_cell_refinement       'Apex2 v2008.2-4'
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31213
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-2 (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+4.9967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                6311
_reflns_number_total             7751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002306_si_002_4.cif
_cod_data_source_block           7isu124
_cod_original_cell_volume        3382.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.13828(3) 1.00722(3) 0.17480(3) 0.01334(11) Uani 1 1 d .
Co1 Co 0.20239(3) 0.84856(2) 0.38361(2) 0.01446(10) Uani 1 1 d .
P1 P 0.14371(5) 0.96934(4) 0.38151(4) 0.01556(15) Uani 1 1 d .
P2 P 0.08200(5) 0.82458(4) 0.25353(4) 0.01392(14) Uani 1 1 d .
P3 P 0.30745(5) 0.89087(4) 0.32099(4) 0.01439(15) Uani 1 1 d .
P4 P 0.10298(5) 0.97900(4) -0.04439(4) 0.01360(14) Uani 1 1 d .
O1 O 0.12012(14) 0.95703(11) 0.05274(12) 0.0158(4) Uani 1 1 d .
O1P O 0.13415(15) 1.02411(11) 0.30126(12) 0.0168(4) Uani 1 1 d .
O1A O 0.21621(16) 1.01302(12) 0.47327(13) 0.0215(4) Uani 1 1 d .
O1B O 0.03580(16) 0.97032(13) 0.39672(14) 0.0240(4) Uani 1 1 d .
O2P O 0.04975(14) 0.89353(11) 0.18510(12) 0.0152(4) Uani 1 1 d .
O2A O -0.01378(15) 0.79512(12) 0.27862(12) 0.0182(4) Uani 1 1 d .
O2 O -0.00760(14) 1.05123(11) 0.11815(12) 0.0164(4) Uani 1 1 d .
O2B O 0.09921(15) 0.74685(12) 0.19963(13) 0.0191(4) Uani 1 1 d .
O3P O 0.26267(14) 0.93613(11) 0.23091(12) 0.0155(4) Uani 1 1 d .
O3A O 0.36871(15) 0.81436(12) 0.30598(13) 0.0184(4) Uani 1 1 d .
O3B O 0.40037(15) 0.94309(12) 0.38945(13) 0.0222(4) Uani 1 1 d .
O3 O 0.19946(15) 1.08695(12) 0.17062(13) 0.0202(4) Uani 1 1 d .
O4 O 0.11741(15) 1.07113(12) -0.05336(13) 0.0193(4) Uani 1 1 d .
H4A H 0.0660 1.0898 -0.0956 0.029 Uiso 1 1 calc R
O5 O 0.19452(15) 0.93657(13) -0.06889(13) 0.0205(4) Uani 1 1 d .
O6 O 0.64778(19) 0.9942(2) 0.2013(2) 0.0519(8) Uani 1 1 d .
O7 O 0.6626(2) 0.8771(2) 0.1482(2) 0.0640(9) Uani 1 1 d .
C1 C 0.2964(2) 0.93971(18) -0.01283(18) 0.0194(6) Uani 1 1 d .
C1C C -0.0621(2) 0.9856(2) 0.3238(2) 0.0267(6) Uani 1 1 d .
H1CA H -0.1098 0.9403 0.3192 0.032 Uiso 1 1 calc R
H1CB H -0.0517 0.9904 0.2647 0.032 Uiso 1 1 calc R
C1D C -0.1072(3) 1.0613(2) 0.3435(3) 0.0372(8) Uani 1 1 d .
H1DA H -0.1731 1.0719 0.2941 0.056 Uiso 1 1 calc R
H1DB H -0.0597 1.1059 0.3477 0.056 Uiso 1 1 calc R
H1DC H -0.1184 1.0559 0.4016 0.056 Uiso 1 1 calc R
C1B C 0.2769(3) 1.1195(2) 0.5813(2) 0.0300(7) Uani 1 1 d .
H1BA H 0.2647 1.1748 0.5960 0.045 Uiso 1 1 calc R
H1BB H 0.3447 1.1158 0.5757 0.045 Uiso 1 1 calc R
H1BC H 0.2746 1.0836 0.6301 0.045 Uiso 1 1 calc R
C1A C 0.1949(3) 1.09518(19) 0.4922(2) 0.0283(7) Uani 1 1 d .
H1AA H 0.1260 1.0987 0.4970 0.034 Uiso 1 1 calc R
H1AB H 0.1963 1.1311 0.4423 0.034 Uiso 1 1 calc R
C2C C 0.1602(2) 0.75444(19) 0.1409(2) 0.0234(6) Uani 1 1 d .
H2CA H 0.2117 0.7107 0.1550 0.028 Uiso 1 1 calc R
H2CB H 0.1977 0.8062 0.1535 0.028 Uiso 1 1 calc R
C2D C 0.0925(2) 0.75053(19) 0.0414(2) 0.0258(6) Uani 1 1 d .
H2DA H 0.1350 0.7555 0.0036 0.039 Uiso 1 1 calc R
H2DB H 0.0423 0.7945 0.0272 0.039 Uiso 1 1 calc R
H2DC H 0.0560 0.6990 0.0288 0.039 Uiso 1 1 calc R
C2A C -0.1140(2) 0.78098(19) 0.20800(19) 0.0227(6) Uani 1 1 d .
H2AA H -0.1058 0.7523 0.1556 0.027 Uiso 1 1 calc R
H2AB H -0.1491 0.8327 0.1856 0.027 Uiso 1 1 calc R
C2 C 0.3391(2) 1.00348(19) 0.0463(2) 0.0236(6) Uani 1 1 d .
H2A H 0.2972 1.0473 0.0504 0.028 Uiso 1 1 calc R
C2B C -0.1765(2) 0.7312(2) 0.2491(2) 0.0289(7) Uani 1 1 d .
H2BA H -0.2445 0.7207 0.2026 0.043 Uiso 1 1 calc R
H2BB H -0.1847 0.7604 0.3004 0.043 Uiso 1 1 calc R
H2BC H -0.1411 0.6802 0.2710 0.043 Uiso 1 1 calc R
C3C C 0.4081(2) 1.02959(17) 0.3807(2) 0.0238(6) Uani 1 1 d .
H3CA H 0.4190 1.0557 0.4403 0.029 Uiso 1 1 calc R
H3CB H 0.3431 1.0505 0.3354 0.029 Uiso 1 1 calc R
C3A C 0.4370(2) 0.82163(19) 0.2549(2) 0.0249(6) Uani 1 1 d .
H3AA H 0.4904 0.8627 0.2834 0.030 Uiso 1 1 calc R
H3AB H 0.3975 0.8382 0.1912 0.030 Uiso 1 1 calc R
C3 C 0.4435(2) 1.0022(2) 0.0993(2) 0.0276(7) Uani 1 1 d .
H3A H 0.4739 1.0453 0.1397 0.033 Uiso 1 1 calc R
C3B C 0.4866(3) 0.7412(2) 0.2557(3) 0.0346(8) Uani 1 1 d .
H3BA H 0.5330 0.7447 0.2212 0.052 Uiso 1 1 calc R
H3BB H 0.4332 0.7010 0.2273 0.052 Uiso 1 1 calc R
H3BC H 0.5260 0.7255 0.3190 0.052 Uiso 1 1 calc R
C3D C 0.4955(3) 1.0489(2) 0.3506(3) 0.0448(10) Uani 1 1 d .
H3DA H 0.5005 1.1073 0.3451 0.067 Uiso 1 1 calc R
H3DB H 0.4839 1.0237 0.2911 0.067 Uiso 1 1 calc R
H3DC H 0.5598 1.0285 0.3958 0.067 Uiso 1 1 calc R
C4 C 0.5026(2) 0.9377(2) 0.0927(2) 0.0282(7) Uani 1 1 d .
C5 C 0.4616(3) 0.8744(2) 0.0336(2) 0.0327(7) Uani 1 1 d .
H5A H 0.5040 0.8309 0.0295 0.039 Uiso 1 1 calc R
C6 C 0.3580(2) 0.8755(2) -0.0193(2) 0.0272(6) Uani 1 1 d .
H6A H 0.3285 0.8326 -0.0603 0.033 Uiso 1 1 calc R
C21 C 0.1537(2) 0.79700(19) 0.4820(2) 0.0263(7) Uani 1 1 d .
H21 H 0.0892 0.8069 0.4881 0.032 Uiso 1 1 calc R
C22 C 0.2457(2) 0.84047(18) 0.52457(18) 0.0214(6) Uani 1 1 d .
H22 H 0.2542 0.8846 0.5651 0.026 Uiso 1 1 calc R
C23 C 0.3227(2) 0.80712(18) 0.49650(19) 0.0219(6) Uani 1 1 d .
H23 H 0.3919 0.8254 0.5142 0.026 Uiso 1 1 calc R
C24 C 0.2793(3) 0.74164(18) 0.43721(19) 0.0274(7) Uani 1 1 d .
H24 H 0.3140 0.7080 0.4087 0.033 Uiso 1 1 calc R
C25 C 0.1753(3) 0.73582(19) 0.4285(2) 0.0316(8) Uani 1 1 d .
H25 H 0.1274 0.6972 0.3927 0.038 Uiso 1 1 calc R
N1 N 0.6121(2) 0.9364(2) 0.1513(2) 0.0417(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 V1 O1 101.18(9) . .
O3 V1 O3P 96.90(9) . .
O1 V1 O3P 88.03(8) . .
O3 V1 O1P 97.34(9) . .
O1 V1 O1P 161.44(8) . .
O3P V1 O1P 88.66(8) . .
O3 V1 O2 98.36(9) . .
O1 V1 O2 88.29(7) . .
O3P V1 O2 164.72(8) . .
O1P V1 O2 90.14(8) . .
O3 V1 O2P 178.21(9) . .
O1 V1 O2P 80.60(7) . .
O3P V1 O2P 83.28(7) . .
O1P V1 O2P 80.88(7) . .
O2 V1 O2P 81.49(7) . .
O3 V1 V1 100.99(7) . 3_575
O1 V1 V1 39.36(5) . 3_575
O3P V1 V1 126.64(5) . 3_575
O1P V1 V1 137.07(6) . 3_575
O2 V1 V1 49.07(5) . 3_575
O2P V1 V1 80.28(5) . 3_575
C23 Co1 C22 39.81(12) . .
C23 Co1 C21 66.89(12) . .
C22 Co1 C21 39.75(12) . .
C23 Co1 C25 66.42(12) . .
C22 Co1 C25 66.49(12) . .
C21 Co1 C25 39.81(14) . .
C23 Co1 C24 39.88(12) . .
C22 Co1 C24 66.81(11) . .
C21 Co1 C24 66.82(12) . .
C25 Co1 C24 39.33(14) . .
C23 Co1 P3 91.45(9) . .
C22 Co1 P3 121.45(9) . .
C21 Co1 P3 158.33(9) . .
C25 Co1 P3 133.10(11) . .
C24 Co1 P3 97.40(10) . .
C23 Co1 P2 149.30(9) . .
C22 Co1 P2 145.34(9) . .
C21 Co1 P2 105.91(9) . .
C25 Co1 P2 88.78(9) . .
C24 Co1 P2 109.42(9) . .
P3 Co1 P2 93.11(3) . .
C23 Co1 P1 120.51(9) . .
C22 Co1 P1 92.32(8) . .
C21 Co1 P1 100.01(9) . .
C25 Co1 P1 136.74(11) . .
C24 Co1 P1 158.77(9) . .
P3 Co1 P1 90.15(3) . .
P2 Co1 P1 89.84(3) . .
O1P P1 O1B 107.96(11) . .
O1P P1 O1A 107.99(11) . .
O1B P1 O1A 100.58(12) . .
O1P P1 Co1 119.39(8) . .
O1B P1 Co1 112.03(9) . .
O1A P1 Co1 107.18(8) . .
O2P P2 O2A 110.11(11) . .
O2P P2 O2B 107.41(10) . .
O2A P2 O2B 100.14(11) . .
O2P P2 Co1 117.16(8) . .
O2A P2 Co1 104.95(7) . .
O2B P2 Co1 115.62(8) . .
O3P P3 O3A 108.77(10) . .
O3P P3 O3B 108.29(11) . .
O3A P3 O3B 100.75(11) . .
O3P P3 Co1 117.78(8) . .
O3A P3 Co1 106.94(8) . .
O3B P3 Co1 112.88(8) . .
O1 P4 O2 118.33(11) . 3_575
O1 P4 O4 110.66(11) . .
O2 P4 O4 111.58(11) 3_575 .
O1 P4 O5 106.38(10) . .
O2 P4 O5 102.98(11) 3_575 .
O4 P4 O5 105.71(11) . .
O1 P4 P4 61.56(7) . 3_575
O2 P4 P4 76.16(8) 3_575 3_575
O4 P4 P4 89.41(8) . 3_575
O5 P4 P4 163.74(9) . 3_575
P4 O1 V1 141.35(12) . .
P1 O1P V1 134.57(12) . .
C1A O1A P1 120.10(18) . .
C1C O1B P1 123.32(18) . .
P2 O2P V1 129.87(10) . .
C2A O2A P2 121.31(16) . .
P4 O2 V1 133.02(12) 3_575 .
C2C O2B P2 119.26(18) . .
P3 O3P V1 134.09(11) . .
C3A O3A P3 120.29(18) . .
C3C O3B P3 122.82(17) . .
P4 O4 H4A 109.5 . .
C1 O5 P4 123.41(17) . .
O5 C1 C2 123.3(3) . .
O5 C1 C6 116.3(3) . .
C2 C1 C6 120.4(3) . .
O1B C1C C1D 109.3(3) . .
O1B C1C H1CA 109.8 . .
C1D C1C H1CA 109.8 . .
O1B C1C H1CB 109.8 . .
C1D C1C H1CB 109.8 . .
H1CA C1C H1CB 108.3 . .
C1C C1D H1DA 109.5 . .
C1C C1D H1DB 109.5 . .
H1DA C1D H1DB 109.5 . .
C1C C1D H1DC 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
C1A C1B H1BA 109.5 . .
C1A C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
C1A C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
O1A C1A C1B 107.4(3) . .
O1A C1A H1AA 110.2 . .
C1B C1A H1AA 110.2 . .
O1A C1A H1AB 110.2 . .
C1B C1A H1AB 110.2 . .
H1AA C1A H1AB 108.5 . .
O2B C2C C2D 111.0(2) . .
O2B C2C H2CA 109.4 . .
C2D C2C H2CA 109.4 . .
O2B C2C H2CB 109.4 . .
C2D C2C H2CB 109.4 . .
H2CA C2C H2CB 108.0 . .
C2C C2D H2DA 109.5 . .
C2C C2D H2DB 109.5 . .
H2DA C2D H2DB 109.5 . .
C2C C2D H2DC 109.5 . .
H2DA C2D H2DC 109.5 . .
H2DB C2D H2DC 109.5 . .
O2A C2A C2B 107.9(2) . .
O2A C2A H2AA 110.1 . .
C2B C2A H2AA 110.1 . .
O2A C2A H2AB 110.1 . .
C2B C2A H2AB 110.1 . .
H2AA C2A H2AB 108.4 . .
C3 C2 C1 119.3(3) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C2A C2B H2BA 109.5 . .
C2A C2B H2BB 109.5 . .
H2BA C2B H2BB 109.5 . .
C2A C2B H2BC 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
O3B C3C C3D 109.9(3) . .
O3B C3C H3CA 109.7 . .
C3D C3C H3CA 109.7 . .
O3B C3C H3CB 109.7 . .
C3D C3C H3CB 109.7 . .
H3CA C3C H3CB 108.2 . .
O3A C3A C3B 108.1(3) . .
O3A C3A H3AA 110.1 . .
C3B C3A H3AA 110.1 . .
O3A C3A H3AB 110.1 . .
C3B C3A H3AB 110.1 . .
H3AA C3A H3AB 108.4 . .
C4 C3 C2 119.3(3) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3A C3B H3BA 109.5 . .
C3A C3B H3BB 109.5 . .
H3BA C3B H3BB 109.5 . .
C3A C3B H3BC 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
C3C C3D H3DA 109.5 . .
C3C C3D H3DB 109.5 . .
H3DA C3D H3DB 109.5 . .
C3C C3D H3DC 109.5 . .
H3DA C3D H3DC 109.5 . .
H3DB C3D H3DC 109.5 . .
C3 C4 C5 122.1(3) . .
C3 C4 N1 118.5(3) . .
C5 C4 N1 119.4(3) . .
C6 C5 C4 118.8(3) . .
C6 C5 H5A 120.6 . .
C4 C5 H5A 120.6 . .
C5 C6 C1 120.2(3) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
C22 C21 C25 107.4(3) . .
C22 C21 Co1 69.93(16) . .
C25 C21 Co1 70.41(17) . .
C22 C21 H21 126.3 . .
C25 C21 H21 126.3 . .
Co1 C21 H21 125.0 . .
C23 C22 C21 108.2(3) . .
C23 C22 Co1 69.90(15) . .
C21 C22 Co1 70.32(16) . .
C23 C22 H22 125.9 . .
C21 C22 H22 125.9 . .
Co1 C22 H22 125.5 . .
C22 C23 C24 108.3(3) . .
C22 C23 Co1 70.28(15) . .
C24 C23 Co1 70.96(16) . .
C22 C23 H23 125.8 . .
C24 C23 H23 125.8 . .
Co1 C23 H23 124.5 . .
C25 C24 C23 107.3(3) . .
C25 C24 Co1 70.13(17) . .
C23 C24 Co1 69.16(16) . .
C25 C24 H24 126.3 . .
C23 C24 H24 126.3 . .
Co1 C24 H24 125.9 . .
C24 C25 C21 108.8(3) . .
C24 C25 Co1 70.54(18) . .
C21 C25 Co1 69.78(17) . .
C24 C25 H25 125.6 . .
C21 C25 H25 125.6 . .
Co1 C25 H25 125.7 . .
O7 N1 O6 123.6(3) . .
O7 N1 C4 118.0(4) . .
O6 N1 C4 118.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O3 1.591(2) .
V1 O1 2.0165(18) .
V1 O3P 2.0182(19) .
V1 O1P 2.0204(19) .
V1 O2 2.0362(19) .
V1 O2P 2.2952(19) .
V1 V1 5.4481(11) 3_575
Co1 C23 2.068(3) .
Co1 C22 2.073(3) .
Co1 C21 2.078(3) .
Co1 C25 2.086(3) .
Co1 C24 2.091(3) .
Co1 P3 2.1492(8) .
Co1 P2 2.1588(8) .
Co1 P1 2.1664(8) .
P1 O1P 1.5190(19) .
P1 O1B 1.601(2) .
P1 O1A 1.603(2) .
P2 O2P 1.5239(19) .
P2 O2A 1.595(2) .
P2 O2B 1.609(2) .
P3 O3P 1.5210(18) .
P3 O3A 1.596(2) .
P3 O3B 1.606(2) .
P4 O1 1.4973(18) .
P4 O2 1.4985(19) 3_575
P4 O4 1.560(2) .
P4 O5 1.618(2) .
P4 P4 3.6711(14) 3_575
O1A C1A 1.453(4) .
O1B C1C 1.451(4) .
O2A C2A 1.454(3) .
O2 P4 1.4985(19) 3_575
O2B C2C 1.462(3) .
O3A C3A 1.448(3) .
O3B C3C 1.455(3) .
O4 H4A 0.8400 .
O5 C1 1.373(3) .
O6 N1 1.228(5) .
O7 N1 1.222(5) .
C1 C2 1.394(4) .
C1 C6 1.396(4) .
C1C C1D 1.489(4) .
C1C H1CA 0.9900 .
C1C H1CB 0.9900 .
C1D H1DA 0.9800 .
C1D H1DB 0.9800 .
C1D H1DC 0.9800 .
C1B C1A 1.505(4) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2C C2D 1.504(4) .
C2C H2CA 0.9900 .
C2C H2CB 0.9900 .
C2D H2DA 0.9800 .
C2D H2DB 0.9800 .
C2D H2DC 0.9800 .
C2A C2B 1.502(4) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C2 C3 1.390(4) .
C2 H2A 0.9500 .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
C3C C3D 1.488(5) .
C3C H3CA 0.9900 .
C3C H3CB 0.9900 .
C3A C3B 1.505(4) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C3 C4 1.378(5) .
C3 H3A 0.9500 .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C3D H3DA 0.9800 .
C3D H3DB 0.9800 .
C3D H3DC 0.9800 .
C4 C5 1.384(5) .
C4 N1 1.469(4) .
C5 C6 1.380(5) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C21 C22 1.411(4) .
C21 C25 1.418(5) .
C21 H21 0.9500 .
C22 C23 1.410(4) .
C22 H22 0.9500 .
C23 C24 1.419(4) .
C23 H23 0.9500 .
C24 C25 1.406(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O2P 0.84 1.73 2.561(3) 167.3 3_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C23 Co1 P1 O1P 127.96(13) . .
C22 Co1 P1 O1P 157.67(13) . .
C21 Co1 P1 O1P -163.06(13) . .
C25 Co1 P1 O1P -144.98(15) . .
C24 Co1 P1 O1P 147.4(3) . .
P3 Co1 P1 O1P 36.19(9) . .
P2 Co1 P1 O1P -56.93(10) . .
C23 Co1 P1 O1B -104.49(13) . .
C22 Co1 P1 O1B -74.77(12) . .
C21 Co1 P1 O1B -35.50(13) . .
C25 Co1 P1 O1B -17.42(16) . .
C24 Co1 P1 O1B -85.0(3) . .
P3 Co1 P1 O1B 163.74(9) . .
P2 Co1 P1 O1B 70.63(9) . .
C23 Co1 P1 O1A 4.93(13) . .
C22 Co1 P1 O1A 34.64(12) . .
C21 Co1 P1 O1A 73.91(12) . .
C25 Co1 P1 O1A 91.99(15) . .
C24 Co1 P1 O1A 24.4(3) . .
P3 Co1 P1 O1A -86.84(9) . .
P2 Co1 P1 O1A -179.96(9) . .
C23 Co1 P2 O2P -152.64(18) . .
C22 Co1 P2 O2P 129.46(17) . .
C21 Co1 P2 O2P 135.99(13) . .
C25 Co1 P2 O2P 172.38(14) . .
C24 Co1 P2 O2P -153.49(13) . .
P3 Co1 P2 O2P -54.52(9) . .
P1 Co1 P2 O2P 35.62(9) . .
C23 Co1 P2 O2A 84.89(19) . .
C22 Co1 P2 O2A 6.99(17) . .
C21 Co1 P2 O2A 13.52(13) . .
C25 Co1 P2 O2A 49.91(13) . .
C24 Co1 P2 O2A 84.04(13) . .
P3 Co1 P2 O2A -176.99(8) . .
P1 Co1 P2 O2A -86.85(8) . .
C23 Co1 P2 O2B -24.39(19) . .
C22 Co1 P2 O2B -102.29(17) . .
C21 Co1 P2 O2B -95.76(13) . .
C25 Co1 P2 O2B -59.37(14) . .
C24 Co1 P2 O2B -25.24(13) . .
P3 Co1 P2 O2B 73.73(9) . .
P1 Co1 P2 O2B 163.87(9) . .
C23 Co1 P3 O3P -175.95(12) . .
C22 Co1 P3 O3P -148.23(13) . .
C21 Co1 P3 O3P -173.9(3) . .
C25 Co1 P3 O3P 125.67(14) . .
C24 Co1 P3 O3P 144.47(12) . .
P2 Co1 P3 O3P 34.42(9) . .
P1 Co1 P3 O3P -55.42(9) . .
C23 Co1 P3 O3A 61.33(12) . .
C22 Co1 P3 O3A 89.05(12) . .
C21 Co1 P3 O3A 63.3(3) . .
C25 Co1 P3 O3A 2.94(14) . .
C24 Co1 P3 O3A 21.75(12) . .
P2 Co1 P3 O3A -88.30(8) . .
P1 Co1 P3 O3A -178.15(8) . .
C23 Co1 P3 O3B -48.56(12) . .
C22 Co1 P3 O3B -20.84(13) . .
C21 Co1 P3 O3B -46.5(3) . .
C25 Co1 P3 O3B -106.94(14) . .
C24 Co1 P3 O3B -88.14(12) . .
P2 Co1 P3 O3B 161.81(9) . .
P1 Co1 P3 O3B 71.97(9) . .
O2 P4 O1 V1 -119.87(18) 3_575 .
O4 P4 O1 V1 10.7(2) . .
O5 P4 O1 V1 125.02(18) . .
P4 P4 O1 V1 -66.81(17) 3_575 .
O3 V1 O1 P4 -34.6(2) . .
O3P V1 O1 P4 -131.22(19) . .
O1P V1 O1 P4 148.9(2) . .
O2 V1 O1 P4 63.62(19) . .
O2P V1 O1 P4 145.3(2) . .
V1 V1 O1 P4 59.17(16) 3_575 .
O1B P1 O1P V1 -115.18(17) . .
O1A P1 O1P V1 136.87(16) . .
Co1 P1 O1P V1 14.2(2) . .
O3 V1 O1P P1 -141.91(17) . .
O1 V1 O1P P1 34.6(4) . .
O3P V1 O1P P1 -45.12(17) . .
O2 V1 O1P P1 119.64(17) . .
O2P V1 O1P P1 38.29(16) . .
V1 V1 O1P P1 103.22(16) 3_575 .
O1P P1 O1A C1A 51.2(2) . .
O1B P1 O1A C1A -61.8(2) . .
Co1 P1 O1A C1A -179.0(2) . .
O1P P1 O1B C1C 27.7(3) . .
O1A P1 O1B C1C 140.7(2) . .
Co1 P1 O1B C1C -105.8(2) . .
O2A P2 O2P V1 141.87(12) . .
O2B P2 O2P V1 -109.99(14) . .
Co1 P2 O2P V1 22.09(16) . .
O3 V1 O2P P2 -66(3) . .
O1 V1 O2P P2 118.68(14) . .
O3P V1 O2P P2 29.58(14) . .
O1P V1 O2P P2 -60.13(14) . .
O2 V1 O2P P2 -151.65(15) . .
V1 V1 O2P P2 158.62(14) 3_575 .
O2P P2 O2A C2A 46.6(2) . .
O2B P2 O2A C2A -66.3(2) . .
Co1 P2 O2A C2A 173.55(19) . .
O3 V1 O2 P4 132.40(16) . 3_575
O1 V1 O2 P4 31.35(16) . 3_575
O3P V1 O2 P4 -44.8(4) . 3_575
O1P V1 O2 P4 -130.15(16) . 3_575
O2P V1 O2 P4 -49.40(15) . 3_575
V1 V1 O2 P4 35.08(12) 3_575 3_575
O2P P2 O2B C2C 47.5(2) . .
O2A P2 O2B C2C 162.47(19) . .
Co1 P2 O2B C2C -85.41(19) . .
O3A P3 O3P V1 151.83(14) . .
O3B P3 O3P V1 -99.52(17) . .
Co1 P3 O3P V1 30.04(19) . .
O3 V1 O3P P3 116.77(17) . .
O1 V1 O3P P3 -142.21(17) . .
O1P V1 O3P P3 19.53(16) . .
O2 V1 O3P P3 -66.1(4) . .
O2P V1 O3P P3 -61.44(16) . .
V1 V1 O3P P3 -134.01(13) 3_575 .
O3P P3 O3A C3A 44.4(2) . .
O3B P3 O3A C3A -69.2(2) . .
Co1 P3 O3A C3A 172.62(18) . .
O3P P3 O3B C3C 24.0(2) . .
O3A P3 O3B C3C 138.1(2) . .
Co1 P3 O3B C3C -108.2(2) . .
O1 P4 O5 C1 -47.0(2) . .
O2 P4 O5 C1 -172.1(2) 3_575 .
O4 P4 O5 C1 70.7(2) . .
P4 P4 O5 C1 -87.0(4) 3_575 .
P4 O5 C1 C2 -29.2(4) . .
P4 O5 C1 C6 152.4(2) . .
P1 O1B C1C C1D -115.9(3) . .
P1 O1A C1A C1B -178.8(2) . .
P2 O2B C2C C2D -107.6(2) . .
P2 O2A C2A C2B 163.1(2) . .
O5 C1 C2 C3 -178.8(3) . .
C6 C1 C2 C3 -0.5(4) . .
P3 O3B C3C C3D -110.3(3) . .
P3 O3A C3A C3B 177.7(2) . .
C1 C2 C3 C4 -0.4(4) . .
C2 C3 C4 C5 1.1(5) . .
C2 C3 C4 N1 -178.3(3) . .
C3 C4 C5 C6 -0.9(5) . .
N1 C4 C5 C6 178.4(3) . .
C4 C5 C6 C1 0.0(5) . .
O5 C1 C6 C5 179.1(3) . .
C2 C1 C6 C5 0.7(4) . .
C23 Co1 C21 C22 37.54(17) . .
C25 Co1 C21 C22 117.9(3) . .
C24 Co1 C21 C22 81.08(19) . .
P3 Co1 C21 C22 35.3(4) . .
P2 Co1 C21 C22 -174.20(15) . .
P1 Co1 C21 C22 -81.49(17) . .
C23 Co1 C21 C25 -80.4(2) . .
C22 Co1 C21 C25 -117.9(3) . .
C24 Co1 C21 C25 -36.83(19) . .
P3 Co1 C21 C25 -82.6(3) . .
P2 Co1 C21 C25 67.89(18) . .
P1 Co1 C21 C25 160.60(17) . .
C25 C21 C22 C23 0.8(3) . .
Co1 C21 C22 C23 -59.90(19) . .
C25 C21 C22 Co1 60.75(19) . .
C21 Co1 C22 C23 118.9(3) . .
C25 Co1 C22 C23 80.8(2) . .
C24 Co1 C22 C23 37.83(19) . .
P3 Co1 C22 C23 -46.57(19) . .
P2 Co1 C22 C23 128.77(18) . .
P1 Co1 C22 C23 -138.16(17) . .
C23 Co1 C22 C21 -118.9(3) . .
C25 Co1 C22 C21 -38.09(19) . .
C24 Co1 C22 C21 -81.1(2) . .
P3 Co1 C22 C21 -165.49(15) . .
P2 Co1 C22 C21 9.8(3) . .
P1 Co1 C22 C21 102.91(17) . .
C21 C22 C23 C24 -0.9(3) . .
Co1 C22 C23 C24 -61.08(19) . .
C21 C22 C23 Co1 60.16(19) . .
C21 Co1 C23 C22 -37.48(18) . .
C25 Co1 C23 C22 -81.0(2) . .
C24 Co1 C23 C22 -118.5(3) . .
P3 Co1 C23 C22 141.71(17) . .
P2 Co1 C23 C22 -119.72(19) . .
P1 Co1 C23 C22 50.68(19) . .
C22 Co1 C23 C24 118.5(3) . .
C21 Co1 C23 C24 81.0(2) . .
C25 Co1 C23 C24 37.45(19) . .
P3 Co1 C23 C24 -99.83(17) . .
P2 Co1 C23 C24 -1.3(3) . .
P1 Co1 C23 C24 169.14(15) . .
C22 C23 C24 C25 0.6(3) . .
Co1 C23 C24 C25 -60.0(2) . .
C22 C23 C24 Co1 60.65(19) . .
C23 Co1 C24 C25 118.4(3) . .
C22 Co1 C24 C25 80.68(19) . .
C21 Co1 C24 C25 37.27(19) . .
P3 Co1 C24 C25 -158.20(17) . .
P2 Co1 C24 C25 -62.24(18) . .
P1 Co1 C24 C25 91.8(3) . .
C22 Co1 C24 C23 -37.76(18) . .
C21 Co1 C24 C23 -81.17(19) . .
C25 Co1 C24 C23 -118.4(3) . .
P3 Co1 C24 C23 83.36(17) . .
P2 Co1 C24 C23 179.32(15) . .
P1 Co1 C24 C23 -26.6(4) . .
C23 C24 C25 C21 -0.1(3) . .
Co1 C24 C25 C21 -59.5(2) . .
C23 C24 C25 Co1 59.40(19) . .
C22 C21 C25 C24 -0.5(3) . .
Co1 C21 C25 C24 60.0(2) . .
C22 C21 C25 Co1 -60.44(19) . .
C23 Co1 C25 C24 -37.97(17) . .
C22 Co1 C25 C24 -81.57(19) . .
C21 Co1 C25 C24 -119.6(3) . .
P3 Co1 C25 C24 30.3(2) . .
P2 Co1 C25 C24 123.41(17) . .
P1 Co1 C25 C24 -148.12(15) . .
C23 Co1 C25 C21 81.65(19) . .
C22 Co1 C25 C21 38.04(18) . .
C24 Co1 C25 C21 119.6(3) . .
P3 Co1 C25 C21 149.90(15) . .
P2 Co1 C25 C21 -116.98(17) . .
P1 Co1 C25 C21 -28.5(2) . .
C3 C4 N1 O7 176.4(3) . .
C5 C4 N1 O7 -3.0(5) . .
C3 C4 N1 O6 -2.8(4) . .
C5 C4 N1 O6 177.9(3) . .
