#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:14:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180253 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/39/7113952.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_7113952
loop_
_publ_author_name
'Timothy C. Davenport'
'Hyun S. Ahn'
'Micah S. Ziegler'
'T. Don Tilley'
_publ_section_title
;
 A molecular structural analog of proposed dinuclear active sites in
 cobalt-based water oxidation catalysts
;
_journal_name_full               Chem.Commun.
_journal_page_first              6326
_journal_paper_doi               10.1039/C3CC46865H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C60 H44 Co4 F4 N12 O8 P 5+, 5(N O3 1-), C2 H3 N, 7(H2 O)'
_chemical_formula_sum            'C62 H61 Co4 F4 N18 O30 P'
_chemical_formula_weight         1880.96
_chemical_name_common            '[(Co2(OH)2(DPFN))2(k2,k2-PO4)][NO3]5'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 112.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5997(17)
_cell_length_b                   12.8750(14)
_cell_length_c                   18.2563(19)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.41
_cell_volume                     3612.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1385P)²+12.1359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                5416
_reflns_number_total             6842
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3cc46865h2.cif
_cod_data_source_block           '[(Co2(OH)2(DPFN))2(k2,k2-PO4)][NO3]5'
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7113952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
C1 C -0.1336(4) 0.2500 0.3870(5) 0.0429(17) Uani 1 2 d S . .
C2 C -0.1832(5) 0.2500 0.4348(5) 0.052(2) Uani 1 2 d S . .
H2 H -0.2449 0.2500 0.4114 0.062 Uiso 1 2 calc SR . .
C3 C -0.1425(6) 0.2500 0.5136(6) 0.056(2) Uani 1 2 d S . .
H3 H -0.1749 0.2500 0.5468 0.067 Uiso 1 2 calc SR . .
C4 C -0.0037(6) 0.2500 0.6308(5) 0.057(2) Uani 1 2 d S . .
H4 H -0.0347 0.2500 0.6652 0.069 Uiso 1 2 calc SR . .
C5 C 0.0848(6) 0.2500 0.6608(5) 0.0503(19) Uani 1 2 d S . .
H5 H 0.1167 0.2500 0.7163 0.060 Uiso 1 2 calc SR . .
C6 C 0.1280(5) 0.2500 0.6078(5) 0.0422(16) Uani 1 2 d S . .
C7 C -0.0032(5) 0.2500 0.4971(5) 0.0416(16) Uani 1 2 d S . .
C8 C -0.0496(5) 0.2500 0.5471(5) 0.0506(19) Uani 1 2 d S . .
C9 C -0.1772(4) 0.2500 0.2970(5) 0.0473(18) Uani 1 2 d S . .
C10 C 0.2271(5) 0.2500 0.6387(4) 0.0419(16) Uani 1 2 d S . .
C11 C -0.1533(3) 0.3484(4) 0.2649(3) 0.0428(12) Uani 1 1 d . . .
C12 C -0.2126(4) 0.4229(5) 0.2230(3) 0.0511(14) Uani 1 1 d . . .
H12 H -0.2728 0.4149 0.2123 0.061 Uiso 1 1 calc R . .
C13 C -0.1821(4) 0.5087(5) 0.1973(4) 0.0555(15) Uani 1 1 d . . .
H13 H -0.2215 0.5614 0.1688 0.067 Uiso 1 1 calc R . .
C14 C -0.0945(4) 0.5192(4) 0.2125(3) 0.0475(13) Uani 1 1 d . . .
H14 H -0.0734 0.5784 0.1943 0.057 Uiso 1 1 calc R . .
C15 C -0.0382(3) 0.4422(4) 0.2546(3) 0.0426(12) Uani 1 1 d . . .
H15 H 0.0224 0.4500 0.2667 0.051 Uiso 1 1 calc R . .
C16 C 0.2590(3) 0.3473(4) 0.6112(3) 0.0418(12) Uani 1 1 d . . .
C17 C 0.3110(4) 0.4212(5) 0.6624(4) 0.0543(14) Uani 1 1 d . . .
H17 H 0.3296 0.4139 0.7181 0.065 Uiso 1 1 calc R . .
C18 C 0.3348(4) 0.5064(5) 0.6288(4) 0.0651(18) Uani 1 1 d . . .
H18 H 0.3705 0.5587 0.6621 0.078 Uiso 1 1 calc R . .
C19 C 0.3077(4) 0.5164(5) 0.5487(4) 0.0576(15) Uani 1 1 d . . .
H19 H 0.3236 0.5755 0.5260 0.069 Uiso 1 1 calc R . .
C20 C 0.2568(3) 0.4389(4) 0.5015(4) 0.0493(13) Uani 1 1 d . . .
H20 H 0.2384 0.4445 0.4456 0.059 Uiso 1 1 calc R . .
C21 C 0.3263(4) 0.4310(10) 0.0933(5) 0.093(3) Uani 1 1 d . . .
C22 C 0.3581(5) 0.4335(14) 0.0319(6) 0.127(6) Uani 1 1 d . . .
H22 H 0.3692 0.4985 0.0129 0.152 Uiso 1 1 calc R . .
C23 C 0.3728(6) 0.3457(15) 0.0000(6) 0.136(6) Uani 1 1 d . . .
H23 H 0.3928 0.3466 -0.0424 0.163 Uiso 1 1 calc R . .
C24 C 0.3572(6) 0.2500 0.0325(7) 0.108(6) Uani 1 2 d S . .
C25 C 0.3243(5) 0.2500 0.0917(6) 0.082(4) Uani 1 2 d S . .
C26 C 0.3076(5) 0.5295(9) 0.1288(5) 0.092(3) Uani 1 1 d . . .
C27 C 0.2097(5) 0.5371(7) 0.1110(4) 0.076(2) Uani 1 1 d . . .
C28 C 0.1581(6) 0.6108(7) 0.0636(5) 0.090(3) Uani 1 1 d . . .
H28 H 0.1802 0.6607 0.0377 0.109 Uiso 1 1 calc R . .
C29 C 0.0707(6) 0.6104(6) 0.0545(5) 0.083(2) Uani 1 1 d . . .
H29 H 0.0327 0.6623 0.0231 0.100 Uiso 1 1 calc R . .
C30 C 0.0395(5) 0.5368(5) 0.0899(4) 0.0622(16) Uani 1 1 d . . .
H30 H -0.0196 0.5379 0.0849 0.075 Uiso 1 1 calc R . .
C31 C 0.0954(4) 0.4600(5) 0.1335(4) 0.0528(14) Uani 1 1 d . . .
H31 H 0.0740 0.4066 0.1572 0.063 Uiso 1 1 calc R . .
C32 C 0.3581(5) 0.5332(9) 0.2186(5) 0.101(3) Uani 1 1 d . . .
C33 C 0.4198(7) 0.6075(11) 0.2557(6) 0.135(5) Uani 1 1 d . . .
H33 H 0.4334 0.6607 0.2262 0.162 Uiso 1 1 calc R . .
C34 C 0.4611(7) 0.6026(11) 0.3368(6) 0.135(5) Uani 1 1 d . . .
H34 H 0.5042 0.6526 0.3637 0.162 Uiso 1 1 calc R . .
C35 C 0.4407(6) 0.5271(10) 0.3783(6) 0.119(4) Uani 1 1 d . . .
H35 H 0.4679 0.5245 0.4343 0.143 Uiso 1 1 calc R . .
C36 C 0.3799(5) 0.4543(8) 0.3375(5) 0.089(3) Uani 1 1 d . . .
H36 H 0.3663 0.3998 0.3661 0.106 Uiso 1 1 calc R . .
N1 N -0.0459(3) 0.2500 0.4160(4) 0.0350(12) Uani 1 2 d S . .
N2 N 0.0879(4) 0.2500 0.5294(4) 0.0374(13) Uani 1 2 d S . .
N3 N -0.0674(3) 0.3563(3) 0.2788(2) 0.0361(9) Uani 1 1 d . . .
N4 N 0.2326(3) 0.3557(3) 0.5324(3) 0.0372(9) Uani 1 1 d . . .
N5 N 0.3096(3) 0.3424(6) 0.1228(3) 0.0683(18) Uani 1 1 d . . .
N6 N 0.1793(3) 0.4601(4) 0.1428(3) 0.0546(13) Uani 1 1 d . . .
N7 N 0.3393(4) 0.4578(5) 0.2592(3) 0.0726(18) Uani 1 1 d . . .
O1 O 0.0889(2) 0.3499(3) 0.39998(19) 0.0338(7) Uani 1 1 d D . .
O2 O 0.0748(3) 0.2500 0.2738(3) 0.0382(11) Uani 1 2 d S . .
O3 O 0.2214(3) 0.2500 0.3987(3) 0.0413(11) Uani 1 2 d S . .
O4 O 0.1781(3) 0.2500 0.1473(3) 0.0444(12) Uani 1 2 d SD . .
O5 O 0.3320(3) 0.2500 0.2602(3) 0.0583(16) Uani 1 2 d SD . .
O6 O 0.2065(2) 0.3516(3) 0.2784(2) 0.0466(9) Uani 1 1 d . . .
P4 P 0.17772(11) 0.2500 0.30693(11) 0.0382(4) Uani 1 2 d S . .
F1 F -0.2663(3) 0.2500 0.2775(3) 0.0559(12) Uani 1 2 d S . .
F2 F 0.2580(3) 0.2500 0.7202(3) 0.0527(11) Uani 1 2 d S . .
F3 F 0.3301(4) 0.6150(6) 0.0959(3) 0.128(2) Uani 1 1 d . . .
Co1 Co 0.00965(5) 0.2500 0.33994(6) 0.0337(3) Uani 1 2 d S . .
Co2 Co 0.15992(6) 0.2500 0.46730(6) 0.0344(3) Uani 1 2 d S . .
Co3 Co 0.25775(4) 0.35404(7) 0.20145(5) 0.0532(3) Uani 1 1 d D . .
H1A H 0.060(5) 0.398(5) 0.415(5) 0.10(3) Uiso 1 1 d D . .
H4A H 0.133(4) 0.2500 0.100(3) 0.07(3) Uiso 1 2 d SD . .
H5A H 0.3906(6) 0.2500 0.282(8) 0.19(8) Uiso 1 2 d SD . .
N8 N 0.0000 0.5000 0.5000 0.0517(17) Uani 1 2 d S . .
O7 O -0.0690(8) 0.5018(8) 0.4426(7) 0.073(3) Uani 0.50 1 d P . 1
O9 O 0.0699(8) 0.5007(10) 0.4845(10) 0.103(5) Uani 0.50 1 d P . 1
O8 O -0.0095(11) 0.4880(10) 0.4318(8) 0.099(4) Uani 0.50 1 d P . 2
N9 N 0.8701(4) 0.7500 0.0574(5) 0.0568(19) Uani 1 2 d S . .
O10 O 0.903(3) 0.7500 0.125(2) 0.056(9) Uani 0.60(16) 2 d SP A 1
O12 O 0.8501(7) 0.6477(8) 0.0332(8) 0.062(3) Uani 0.50 1 d P A 1
O11 O 0.872(10) 0.7500 0.133(3) 0.085(18) Uani 0.40(16) 2 d SP A 2
O13 O 0.8685(7) 0.6910(9) 0.0111(7) 0.060(3) Uani 0.50 1 d P . 2
N10 N 0.5721(9) 0.2500 0.4526(11) 0.107(4) Uani 1 2 d SD . .
O14 O 0.6079(5) 0.2500 0.4006(6) 0.058(2) Uani 0.75 2 d SP B .
O15 O 0.642(4) 0.2500 0.510(4) 0.18(4) Uani 0.25 2 d SPD B 1
O17 O 0.5165(11) 0.3121(11) 0.4417(16) 0.182(9) Uani 0.63 1 d P . 1
O16 O 0.588(3) 0.302(2) 0.5223(15) 0.157(12) Uani 0.38 1 d P . 2
O18 O 0.5193(8) 0.4908(14) 0.1839(6) 0.203(5) Uani 1 1 d DU . .
N11 N 0.5549(15) 0.518(3) 0.1397(15) 0.184(10) Uani 0.50 1 d PDU C 1
O19 O 0.577(3) 0.609(4) 0.145(2) 0.279(18) Uani 0.50 1 d PDU C 1
O20 O 0.5645(14) 0.455(2) 0.0864(16) 0.207(10) Uani 0.50 1 d PDU C 1
N12 N 0.5613(8) 0.4794(14) 0.1519(12) 0.104(7) Uani 0.50 1 d PDU C 2
O21 O 0.6029(11) 0.545(2) 0.1374(10) 0.157(10) Uani 0.50 1 d PDU C 2
O22 O 0.5655(9) 0.3884(17) 0.1643(11) 0.129(6) Uani 0.50 1 d PDU C 2
C37 C 0.6960(7) 0.2500 0.0541(6) 0.070(3) Uani 1 2 d S . .
C38 C 0.6028(7) 0.2500 0.0303(11) 0.115(5) Uani 1 2 d S . .
H38A H 0.5875 0.2237 0.0737 0.172 Uiso 0.50 1 calc PR . .
H38B H 0.5768 0.2054 -0.0162 0.172 Uiso 0.50 1 calc PR . .
H38C H 0.5807 0.3210 0.0171 0.172 Uiso 0.50 1 calc PR . .
N13 N 0.7691(5) 0.2500 0.0749(5) 0.067(2) Uani 1 2 d S . .
O23 O 0.9593(3) 0.2500 0.1101(3) 0.0516(14) Uani 1 2 d SD . .
H23A H 0.999(4) 0.2500 0.160(2) 0.077 Uiso 1 2 d SD . .
H23B H 0.906(3) 0.2500 0.113(5) 0.077 Uiso 1 2 d SD . .
O24 O 0.3988(5) 0.2500 0.5128(5) 0.104(3) Uani 1 2 d SD . .
H24A H 0.439(7) 0.2500 0.490(8) 0.155 Uiso 1 2 d SD . .
H24B H 0.346(4) 0.2500 0.473(6) 0.155 Uiso 1 2 d SD . .
O25 O 0.1765(7) 0.5753(8) 0.3115(6) 0.162(4) Uani 1 1 d . . .
O26 O 0.9147(10) 0.2500 0.7716(9) 0.076(4) Uani 0.50 2 d SP . .
O27 O 0.5263(10) 0.7500 0.1767(16) 0.237(12) Uani 1 2 d S . .
O28 O 0.7276(14) 0.2500 0.6139(13) 0.124(8) Uani 0.50 2 d SP D 2
O29 O 0.4895(5) 0.2500 0.2449(7) 0.124(4) Uani 1 2 d SD . .
H29A H 0.524(10) 0.2500 0.217(9) 0.186 Uiso 1 2 d SD . .
H29B H 0.524(10) 0.2500 0.297(3) 0.186 Uiso 1 2 d SD . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N1 C1 C2 123.7(7) . .
N1 C1 C9 115.1(6) . .
C2 C1 C9 121.2(6) . .
C3 C2 C1 119.4(7) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C8 119.0(8) . .
C2 C3 H3 120.5 . .
C8 C3 H3 120.5 . .
C5 C4 C8 119.3(8) . .
C5 C4 H4 120.3 . .
C8 C4 H4 120.3 . .
C4 C5 C6 118.5(8) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N2 C6 C5 124.3(7) . .
N2 C6 C10 115.4(7) . .
C5 C6 C10 120.3(7) . .
N1 C7 C8 121.0(7) . .
N1 C7 N2 119.1(7) . .
C8 C7 N2 119.9(7) . .
C7 C8 C4 119.7(7) . .
C7 C8 C3 119.5(8) . .
C4 C8 C3 120.8(8) . .
F1 C9 C11 108.2(4) . .
F1 C9 C11 108.2(4) . 4_565
C11 C9 C11 114.0(6) . 4_565
F1 C9 C1 107.6(6) . .
C11 C9 C1 109.3(4) . .
C11 C9 C1 109.3(4) 4_565 .
F2 C10 C16 108.9(4) . 4_565
F2 C10 C16 108.9(4) . .
C16 C10 C16 111.3(6) 4_565 .
F2 C10 C6 108.0(6) . .
C16 C10 C6 109.9(4) 4_565 .
C16 C10 C6 109.9(4) . .
N3 C11 C12 122.1(5) . .
N3 C11 C9 113.7(5) . .
C12 C11 C9 124.1(5) . .
C13 C12 C11 118.2(5) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C12 C13 C14 120.5(5) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 118.8(5) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
N3 C15 C14 121.3(5) . .
N3 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N4 C16 C17 122.5(5) . .
N4 C16 C10 114.1(5) . .
C17 C16 C10 123.4(6) . .
C18 C17 C16 117.1(6) . .
C18 C17 H17 121.5 . .
C16 C17 H17 121.5 . .
C19 C18 C17 121.1(6) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 118.5(6) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
N4 C20 C19 121.6(6) . .
N4 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
N5 C21 C22 122.6(12) . .
N5 C21 C26 115.9(7) . .
C22 C21 C26 121.5(11) . .
C23 C22 C21 120.9(13) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 117.1(9) . .
C22 C23 H23 121.4 . .
C24 C23 H23 121.4 . .
C25 C24 C23 120.7(8) . .
C25 C24 C23 120.7(8) . 4_565
C23 C24 C23 118.6(15) . 4_565
N5 C25 N5 119.1(9) . 4_565
N5 C25 C24 120.4(4) . .
N5 C25 C24 120.4(4) 4_565 .
F3 C26 C21 110.6(8) . .
F3 C26 C32 108.3(7) . .
C21 C26 C32 111.6(9) . .
F3 C26 C27 107.3(8) . .
C21 C26 C27 109.6(7) . .
C32 C26 C27 109.4(7) . .
N6 C27 C28 123.1(7) . .
N6 C27 C26 113.7(7) . .
C28 C27 C26 123.0(7) . .
C27 C28 C29 116.9(7) . .
C27 C28 H28 121.6 . .
C29 C28 H28 121.6 . .
C30 C29 C28 120.9(7) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 118.7(7) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
N6 C31 C30 120.8(6) . .
N6 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
N7 C32 C33 121.4(8) . .
N7 C32 C26 115.1(6) . .
C33 C32 C26 123.5(8) . .
C34 C33 C32 118.2(9) . .
C34 C33 H33 120.9 . .
C32 C33 H33 120.9 . .
C35 C34 C33 120.5(9) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 118.4(9) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
N7 C36 C35 121.9(9) . .
N7 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
C1 N1 C7 117.5(6) . .
C1 N1 Co1 117.1(5) . .
C7 N1 Co1 125.4(5) . .
C6 N2 C7 118.3(7) . .
C6 N2 Co2 117.5(5) . .
C7 N2 Co2 124.2(5) . .
C15 N3 C11 119.0(4) . .
C15 N3 Co1 122.2(3) . .
C11 N3 Co1 118.6(3) . .
C16 N4 C20 119.2(5) . .
C16 N4 Co2 119.0(3) . .
C20 N4 Co2 121.8(4) . .
C21 N5 C25 118.3(7) . .
C21 N5 Co3 116.8(7) . .
C25 N5 Co3 124.7(6) . .
C31 N6 C27 119.3(6) . .
C31 N6 Co3 121.8(4) . .
C27 N6 Co3 118.9(5) . .
C32 N7 C36 119.6(7) . .
C32 N7 Co3 118.1(5) . .
C36 N7 Co3 122.3(5) . .
Co2 O1 Co1 92.37(15) . .
Co2 O1 H1A 124(6) . .
Co1 O1 H1A 108(6) . .
P4 O2 Co1 123.2(3) . .
P4 O3 Co2 124.4(3) . .
Co3 O4 Co3 90.9(2) . 4_565
Co3 O4 H4A 131.9(19) . .
Co3 O4 H4A 131.9(19) 4_565 .
Co3 O5 Co3 92.1(2) 4_565 .
Co3 O5 H5A 128(4) 4_565 .
Co3 O5 H5A 128(4) . .
P4 O6 Co3 123.0(2) . .
O6 P4 O6 115.3(3) 4_565 .
O6 P4 O3 106.54(18) 4_565 .
O6 P4 O3 106.54(18) . .
O6 P4 O2 107.28(18) 4_565 .
O6 P4 O2 107.28(18) . .
O3 P4 O2 114.1(3) . .
O1 Co1 O1 86.9(2) . 4_565
O1 Co1 O2 85.93(15) . .
O1 Co1 O2 85.93(15) 4_565 .
O1 Co1 N3 177.48(16) . 4_565
O1 Co1 N3 90.97(16) 4_565 4_565
O2 Co1 N3 92.56(16) . 4_565
O1 Co1 N3 90.97(16) . .
O1 Co1 N3 177.48(16) 4_565 .
O2 Co1 N3 92.56(16) . .
N3 Co1 N3 91.1(2) 4_565 .
O1 Co1 N1 90.02(16) . .
O1 Co1 N1 90.02(16) 4_565 .
O2 Co1 N1 174.4(2) . .
N3 Co1 N1 91.34(17) 4_565 .
N3 Co1 N1 91.34(17) . .
O1 Co1 Co2 43.67(10) . .
O1 Co1 Co2 43.67(10) 4_565 .
O2 Co1 Co2 89.13(15) . .
N3 Co1 Co2 134.38(12) 4_565 .
N3 Co1 Co2 134.38(12) . .
N1 Co1 Co2 85.29(17) . .
O1 Co2 O1 87.5(2) 4_565 .
O1 Co2 O3 85.88(15) 4_565 .
O1 Co2 O3 85.88(15) . .
O1 Co2 N4 177.54(17) 4_565 .
O1 Co2 N4 90.69(16) . .
O3 Co2 N4 92.31(17) . .
O1 Co2 N4 90.69(16) 4_565 4_565
O1 Co2 N4 177.54(17) . 4_565
O3 Co2 N4 92.31(16) . 4_565
N4 Co2 N4 91.0(2) . 4_565
O1 Co2 N2 90.57(16) 4_565 .
O1 Co2 N2 90.57(16) . .
O3 Co2 N2 175.1(2) . .
N4 Co2 N2 91.14(18) . .
N4 Co2 N2 91.14(18) 4_565 .
O1 Co2 Co1 43.97(10) 4_565 .
O1 Co2 Co1 43.97(10) . .
O3 Co2 Co1 89.07(15) . .
N4 Co2 Co1 134.43(12) . .
N4 Co2 Co1 134.43(12) 4_565 .
N2 Co2 Co1 86.00(17) . .
O5 Co3 O4 88.36(16) . .
O5 Co3 O6 86.9(2) . .
O4 Co3 O6 87.4(2) . .
O5 Co3 N7 90.5(2) . .
O4 Co3 N7 178.4(2) . .
O6 Co3 N7 91.5(2) . .
O5 Co3 N6 178.3(2) . .
O4 Co3 N6 91.11(18) . .
O6 Co3 N6 91.47(19) . .
N7 Co3 N6 90.0(2) . .
O5 Co3 N5 89.4(3) . .
O4 Co3 N5 88.6(2) . .
O6 Co3 N5 174.6(3) . .
N7 Co3 N5 92.4(3) . .
N6 Co3 N5 92.3(2) . .
O5 Co3 Co3 43.97(12) . 4_565
O4 Co3 Co3 44.55(11) . 4_565
O6 Co3 Co3 89.04(12) . 4_565
N7 Co3 Co3 134.4(2) . 4_565
N6 Co3 Co3 135.60(14) . 4_565
N5 Co3 Co3 85.6(2) . 4_565
O8 N8 O8 180.000(3) 3_566 .
O8 N8 O7 126.6(8) 3_566 .
O8 N8 O7 53.4(7) . .
O8 N8 O7 53.4(8) 3_566 3_566
O8 N8 O7 126.6(7) . 3_566
O7 N8 O7 180.000(4) . 3_566
O8 N8 O9 63.5(10) 3_566 3_566
O8 N8 O9 116.5(10) . 3_566
O7 N8 O9 64.0(9) . 3_566
O7 N8 O9 116.0(9) 3_566 3_566
O8 N8 O9 116.5(10) 3_566 .
O8 N8 O9 63.5(10) . .
O7 N8 O9 116.0(9) . .
O7 N8 O9 64.0(9) 3_566 .
O9 N8 O9 180.0(14) 3_566 .
N8 O7 O9 60.5(7) . 3_566
N8 O9 O7 55.6(7) . 3_566
O13 N9 O10 132.3(13) 4_575 .
O13 N9 O10 132.3(13) . .
O13 N9 O11 137.7(8) 4_575 .
O13 N9 O11 137.7(8) . .
O13 N9 O12 117.7(12) 4_575 .
O10 N9 O12 107.5(8) . .
O11 N9 O12 103.3(17) . .
O13 N9 O12 117.7(12) . 4_575
O10 N9 O12 107.5(8) . 4_575
O11 N9 O12 103.3(17) . 4_575
O12 N9 O12 143.0(12) . 4_575
O17 N10 O17 85.3(18) 4_565 .
O17 N10 O15 125(3) 4_565 .
O17 N10 O15 125(3) . .
O17 N10 O14 114.9(16) 4_565 .
O17 N10 O14 114.9(16) . .
O17 N10 O16 110.9(18) 4_565 .
O17 N10 O16 72.0(18) . .
O14 N10 O16 134.0(16) . .
O17 N10 O16 110.9(18) . 4_565
O14 N10 O16 134.0(16) . 4_565
O18 N11 O19 115(4) . .
O18 N11 O20 122(4) . .
O19 N11 O20 122(3) . .
O18 N12 O21 125.2(16) . .
O18 N12 O22 92(2) . .
O21 N12 O22 138.4(16) . .
N13 C37 C38 178.1(13) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
H23A O23 H23B 107(5) . .
H24A O24 H24B 106(5) . .
H29A O29 H29B 108(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.348(9) .
C1 C2 1.408(11) .
C1 C9 1.525(12) .
C2 C3 1.339(13) .
C2 H2 0.9500 .
C3 C8 1.427(12) .
C3 H3 0.9500 .
C4 C5 1.361(12) .
C4 C8 1.426(13) .
C4 H4 0.9500 .
C5 C6 1.404(11) .
C5 H5 0.9500 .
C6 N2 1.330(10) .
C6 C10 1.525(10) .
C7 N1 1.380(10) .
C7 C8 1.399(11) .
C7 N2 1.401(9) .
C9 F1 1.385(8) .
C9 C11 1.510(7) .
C9 C11 1.510(7) 4_565
C10 F2 1.378(9) .
C10 C16 1.517(7) 4_565
C10 C16 1.517(7) .
C11 N3 1.354(6) .
C11 C12 1.380(8) .
C12 C13 1.369(9) .
C12 H12 0.9500 .
C13 C14 1.379(9) .
C13 H13 0.9500 .
C14 C15 1.380(8) .
C14 H14 0.9500 .
C15 N3 1.347(7) .
C15 H15 0.9500 .
C16 N4 1.340(7) .
C16 C17 1.384(8) .
C17 C18 1.384(9) .
C17 H17 0.9500 .
C18 C19 1.364(10) .
C18 H18 0.9500 .
C19 C20 1.380(8) .
C19 H19 0.9500 .
C20 N4 1.341(7) .
C20 H20 0.9500 .
C21 N5 1.335(11) .
C21 C22 1.408(13) .
C21 C26 1.508(15) .
C22 C23 1.34(2) .
C22 H22 0.9500 .
C23 C24 1.432(16) .
C23 H23 0.9500 .
C24 C25 1.383(16) .
C24 C23 1.432(16) 4_565
C25 N5 1.380(8) .
C25 N5 1.380(8) 4_565
C26 F3 1.372(9) .
C26 C32 1.535(12) .
C26 C27 1.536(11) .
C27 N6 1.339(8) .
C27 C28 1.350(12) .
C28 C29 1.395(13) .
C28 H28 0.9500 .
C29 C30 1.356(10) .
C29 H29 0.9500 .
C30 C31 1.383(9) .
C30 H30 0.9500 .
C31 N6 1.338(8) .
C31 H31 0.9500 .
C32 N7 1.327(10) .
C32 C33 1.378(12) .
C33 C34 1.378(14) .
C33 H33 0.9500 .
C34 C35 1.351(15) .
C34 H34 0.9500 .
C35 C36 1.373(12) .
C35 H35 0.9500 .
C36 N7 1.332(10) .
C36 H36 0.9500 .
N1 Co1 1.935(6) .
N2 Co2 1.933(6) .
N3 Co1 1.918(4) .
N4 Co2 1.907(4) .
N5 Co3 1.938(5) .
N6 Co3 1.912(5) .
N7 Co3 1.910(6) .
O1 Co2 1.860(3) .
O1 Co1 1.870(3) .
O1 H1A 0.89(2) .
O2 P4 1.582(5) .
O2 Co1 1.901(5) .
O3 P4 1.554(5) .
O3 Co2 1.891(5) .
O4 Co3 1.880(3) .
O4 Co3 1.880(3) 4_565
O4 H4A 0.90(2) .
O5 Co3 1.861(4) 4_565
O5 Co3 1.861(4) .
O5 H5A 0.901(5) .
O6 P4 1.548(4) .
O6 Co3 1.899(4) .
P4 O6 1.548(4) 4_565
Co1 O1 1.870(3) 4_565
Co1 N3 1.918(4) 4_565
Co1 Co2 2.6917(13) .
Co2 O1 1.860(3) 4_565
Co2 N4 1.907(4) 4_565
Co3 Co3 2.6791(19) 4_565
N8 O8 1.204(13) 3_566
N8 O8 1.204(13) .
N8 O7 1.226(12) .
N8 O7 1.226(12) 3_566
N8 O9 1.294(11) 3_566
N8 O9 1.294(11) .
O7 O9 1.337(19) 3_566
O9 O7 1.337(19) 3_566
N9 O13 1.129(11) 4_575
N9 O13 1.129(11) .
N9 O10 1.14(4) .
N9 O11 1.37(5) .
N9 O12 1.389(10) .
N9 O12 1.389(10) 4_575
O13 O13 1.52(2) 4_575
N10 O17 1.180(15) 4_565
N10 O17 1.180(15) .
N10 O15 1.23(2) .
N10 O14 1.296(16) .
N10 O16 1.37(3) .
N10 O16 1.37(3) 4_565
O17 O17 1.60(3) 4_565
O16 O16 1.35(6) 4_565
O18 N12 1.08(2) .
O18 N11 1.219(19) .
O18 O22 1.63(2) .
N11 O19 1.22(2) .
N11 O20 1.32(4) .
N12 O21 1.183(19) .
N12 O22 1.190(17) .
C37 N13 1.127(12) .
C37 C38 1.440(15) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O23 H23A 0.90(2) .
O23 H23B 0.90(2) .
O24 H24A 0.91(2) .
O24 H24B 0.90(2) .
O29 H29A 0.90(2) .
O29 H29B 0.90(2) .
