#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:21:49 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292949 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/88/7248883.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_7248883
loop_
_publ_author_name
'Ward, Jas S.'
'Kruger, Paul E.'
_publ_section_title
;
 A pentametallic Co5L4 architecture constructed from bis-substituted
 phosphate-based ligands
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3459
_journal_page_last               3462
_journal_paper_doi               10.1039/D4CE00468J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety
'C104 H84 Co5 N20 O16 P4, 7(C6 H6), 6(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C154 H138 B6 Co5 F24 N24 O16 P4'
_chemical_formula_weight         3520.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-10 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.379(4)
_cell_length_b                   20.997(4)
_cell_length_c                   20.579(4)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      0.4
_cell_volume                     8800(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34571
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.381
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             3598
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/benzene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.066(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         19143
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1169P)²+13.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                17926
_reflns_number_total             19143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00468j2.cif
_cod_data_source_block           JSW-03-141-176-KY5_sq
_cod_depositor_comments
'Adding full bibliography for 7248881--7248883.cif.'
_cod_original_sg_symbol_H-M      I2
_cod_database_code               7248883
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.934(15)
 0.066(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C743-C742 = C743-C741_$2 = C742-C741 = C743_$2-C741 = C743_$2-C742_$2 =
 C742_$2-C741_$2
 1.4 with sigma of 0.01
 C761-C762 = C763-C762 = C761_$1-C762_$1 = C763_$1-C762_$1
 1.4 with sigma of 0.01
 C761-C761_$1 = C763-C763_$1
 1.4 with sigma of 0.005
 C751-C752 = C753-C752 = C754-C753
 1.4 with sigma of 0.01
4. Restrained planarity
 C761_$1, C761, C762, C762_$1, C763_$1, C763
 with sigma of 0.05
5. Rigid bond restraints
 F522, F523, F524, F525, B521
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F512, F513, F514, F515, B511
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Uiso/Uaniso restraints and constraints
F522 \\sim F523 \\sim F524 \\sim F525 \\sim B521: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
F512 \\sim F513 \\sim F514 \\sim F515 \\sim B511: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C623) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05
7. Rigid body (RIGU) restrains
 C741, C742, C743
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C761, C762, C763
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C751, C752, C753, C754
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F522, F523, F524, F525, B521
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F532, F533, F534, F535, B531
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
8. Others
 Fixed Sof: C751(0.25) H751(0.25) C752(0.5) H752(0.5) C753(0.5) H753(0.5)
 C754(0.25) H754(0.25) C761(0.5) H761(0.5) C762(0.5) H762(0.5) C763(0.5)
 H763(0.5)
 Fixed X: H62A(0.45982) H62B(0.454569) H62C(0.393121)
 Fixed Y: H62A(0.18503) H62B(0.2389) H62C(0.19693)
 Fixed Z: H62A(0.644629) H62B(0.69694) H62C(0.67827)
9.a Free rotating group:
 B531(F532,F533,F534,F535)
9.b Aromatic/amide H refined with riding coordinates:
 C112(H112), C114(H114), C115(H115), C116(H116), C118(H118), C120(H120),
 C121(H121), C122(H122), C123(H123), C212(H212), C214(H214), C215(H215),
 C216(H216), C218(H218), C220(H220), C221(H221), C222(H222), C223(H223),
 C312(H312), C314(H314), C315(H315), C316(H316), C318(H318), C320(H320),
 C321(H321), C322(H322), C323(H323), C412(H412), C414(H414), C415(H415),
 C416(H416), C418(H418), C420(H420), C421(H421), C422(H422), C423(H423),
 C711(H711), C712(H712), C713(H713), C714(H714), C715(H715), C716(H716),
 C721(H721), C722(H722), C723(H723), C724(H724), C725(H725), C726(H726),
 C731(H731), C732(H732), C733(H733), C734(H734), C751(H751), C752(H752),
 C753(H753), C754(H754), C741(H741), C742(H742), C743(H743), C761(H761),
 C762(H762), C763(H763)
9.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C63(H63A,H63B,H63C), C613(H61A,H61B,H61C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27398(3) 0.51819(4) 0.65315(3) 0.02394(16) Uani 1 1 d . . . . .
Co2 Co 0.34091(3) 0.56727(3) 0.26941(3) 0.02377(16) Uani 1 1 d . . . . .
Co3 Co 0.5000 0.54321(4) 0.5000 0.01954(19) Uani 1 2 d S T P . .
P1 P 0.39069(6) 0.61130(6) 0.58806(6) 0.0207(2) Uani 1 1 d . . . . .
P2 P 0.40609(6) 0.47430(6) 0.38965(6) 0.0209(2) Uani 1 1 d . . . . .
O11 O 0.39988(18) 0.66774(19) 0.63984(17) 0.0251(7) Uani 1 1 d . . . . .
O12 O 0.34265(17) 0.64452(19) 0.53540(17) 0.0250(7) Uani 1 1 d . . . . .
O13 O 0.35597(17) 0.55674(18) 0.61659(18) 0.0256(7) Uani 1 1 d . . . . .
O14 O 0.45557(17) 0.59849(18) 0.55936(18) 0.0248(7) Uani 1 1 d . . . . .
O21 O 0.35451(17) 0.41743(18) 0.39853(18) 0.0255(7) Uani 1 1 d . . . . .
O22 O 0.45708(17) 0.4413(2) 0.34393(17) 0.0258(7) Uani 1 1 d . . . . .
O23 O 0.37459(18) 0.52769(19) 0.35394(17) 0.0276(8) Uani 1 1 d . . . . .
O24 O 0.43653(17) 0.48861(18) 0.45506(17) 0.0243(7) Uani 1 1 d . . . . .
N51 N 0.3100(2) 0.5232(3) 0.7502(2) 0.0316(10) Uani 1 1 d . . . . .
N61 N 0.2434(2) 0.5646(3) 0.3016(2) 0.0317(9) Uani 1 1 d . . . . .
N117 N 0.5646(2) 0.5583(2) 0.7730(2) 0.0245(8) Uani 1 1 d . . . . .
N124 N 0.6674(2) 0.4787(2) 0.7791(2) 0.0277(9) Uani 1 1 d . . . . .
N217 N 0.3521(2) 0.6642(2) 0.3032(2) 0.0270(9) Uani 1 1 d . . . . .
N224 N 0.3134(2) 0.6216(2) 0.1853(2) 0.0283(9) Uani 1 1 d . . . . .
N317 N 0.2248(2) 0.5236(2) 0.5579(2) 0.0249(8) Uani 1 1 d . . . . .
N324 N 0.2227(2) 0.6059(2) 0.6576(2) 0.0288(9) Uani 1 1 d . . . . .
N417 N 0.6914(2) 0.4212(2) 0.3559(2) 0.0259(9) Uani 1 1 d . . . . .
N424 N 0.8085(2) 0.4641(2) 0.3179(2) 0.0307(10) Uani 1 1 d . . . . .
C52 C 0.3258(3) 0.5243(3) 0.8039(3) 0.0339(12) Uani 1 1 d . . . . .
C53 C 0.3446(4) 0.5237(4) 0.8730(3) 0.0458(15) Uani 1 1 d . . . . .
H53A H 0.3923 0.5185 0.8783 0.069 Uiso 1 1 calc GR . . . .
H53B H 0.3226 0.4883 0.8943 0.069 Uiso 1 1 calc GR . . . .
H53C H 0.3316 0.5640 0.8928 0.069 Uiso 1 1 calc GR . . . .
C62 C 0.1894(3) 0.5616(3) 0.3152(3) 0.0380(13) Uani 1 1 d . . . . .
C63 C 0.1211(3) 0.5553(5) 0.3338(5) 0.063(2) Uani 1 1 d . . . . .
H63A H 0.0932 0.5832 0.3065 0.095 Uiso 1 1 calc GR . . . .
H63B H 0.1175 0.5674 0.3795 0.095 Uiso 1 1 calc GR . . . .
H63C H 0.1068 0.5110 0.3279 0.095 Uiso 1 1 calc GR . . . .
C111 C 0.4304(2) 0.6543(2) 0.7007(2) 0.0235(9) Uani 1 1 d . . . . .
C112 C 0.4856(2) 0.6169(3) 0.7066(2) 0.0250(10) Uani 1 1 d . . . . .
H112 H 0.5062 0.6015 0.6690 0.030 Uiso 1 1 calc R . . . .
C113 C 0.5108(2) 0.6017(3) 0.7688(3) 0.0255(10) Uani 1 1 d . . . . .
C114 C 0.4835(3) 0.6272(3) 0.8234(3) 0.0332(12) Uani 1 1 d . . . . .
H114 H 0.5015 0.6174 0.8655 0.040 Uiso 1 1 calc R . . . .
C115 C 0.4293(3) 0.6675(3) 0.8164(3) 0.0351(12) Uani 1 1 d . . . . .
H115 H 0.4109 0.6860 0.8537 0.042 Uiso 1 1 calc R . . . .
C116 C 0.4019(3) 0.6805(3) 0.7546(3) 0.0299(11) Uani 1 1 d . . . . .
H116 H 0.3642 0.7070 0.7496 0.036 Uiso 1 1 calc R . . . .
C118 C 0.5587(3) 0.5087(3) 0.8079(3) 0.0316(11) Uani 1 1 d . . . . .
H118 H 0.5202 0.5019 0.8316 0.038 Uiso 1 1 calc R . . . .
C119 C 0.6128(3) 0.4622(3) 0.8106(3) 0.0321(11) Uani 1 1 d . . . . .
C120 C 0.6066(4) 0.4049(4) 0.8413(5) 0.056(2) Uani 1 1 d . . . . .
H120 H 0.5671 0.3940 0.8617 0.067 Uiso 1 1 calc R . . . .
C121 C 0.6593(5) 0.3631(4) 0.8420(5) 0.067(3) Uani 1 1 d . . . . .
H121 H 0.6573 0.3241 0.8652 0.081 Uiso 1 1 calc R . . . .
C122 C 0.7144(4) 0.3785(4) 0.8090(4) 0.0526(19) Uani 1 1 d . . . . .
H122 H 0.7499 0.3493 0.8067 0.063 Uiso 1 1 calc R . . . .
C123 C 0.7171(3) 0.4369(3) 0.7794(3) 0.0367(13) Uani 1 1 d . . . . .
H123 H 0.7560 0.4483 0.7581 0.044 Uiso 1 1 calc R . . . .
C211 C 0.3681(2) 0.6768(3) 0.4823(3) 0.0246(10) Uani 1 1 d . . . . .
C212 C 0.3502(2) 0.6537(3) 0.4209(2) 0.0244(10) Uani 1 1 d . . . . .
H212 H 0.3239 0.6165 0.4158 0.029 Uiso 1 1 calc R . . . .
C213 C 0.3718(2) 0.6868(3) 0.3669(3) 0.0249(10) Uani 1 1 d . . . . .
C214 C 0.4135(3) 0.7396(3) 0.3747(3) 0.0326(11) Uani 1 1 d . . . . .
H214 H 0.4302 0.7604 0.3378 0.039 Uiso 1 1 calc R . . . .
C215 C 0.4302(3) 0.7613(3) 0.4374(3) 0.0346(12) Uani 1 1 d . . . . .
H215 H 0.4578 0.7976 0.4431 0.041 Uiso 1 1 calc R . . . .
C216 C 0.4066(3) 0.7299(3) 0.4918(3) 0.0331(12) Uani 1 1 d . . . . .
H216 H 0.4169 0.7451 0.5345 0.040 Uiso 1 1 calc R . . . .
C218 C 0.3404(3) 0.7061(3) 0.2588(3) 0.0306(11) Uani 1 1 d . . . . .
H218 H 0.3443 0.7502 0.2684 0.037 Uiso 1 1 calc R . . . .
C219 C 0.3207(3) 0.6847(3) 0.1930(3) 0.0336(12) Uani 1 1 d . . . . .
C220 C 0.3100(4) 0.7278(3) 0.1424(3) 0.0409(14) Uani 1 1 d . . . . .
H220 H 0.3160 0.7721 0.1494 0.049 Uiso 1 1 calc R . . . .
C221 C 0.2904(4) 0.7051(4) 0.0820(3) 0.0504(18) Uani 1 1 d . . . . .
H221 H 0.2823 0.7336 0.0467 0.061 Uiso 1 1 calc R . . . .
C222 C 0.2828(3) 0.6393(4) 0.0734(3) 0.0407(14) Uani 1 1 d . . . . .
H222 H 0.2696 0.6222 0.0322 0.049 Uiso 1 1 calc R . . . .
C223 C 0.2948(3) 0.5998(4) 0.1263(3) 0.0375(13) Uani 1 1 d . . . . .
H223 H 0.2897 0.5552 0.1206 0.045 Uiso 1 1 calc R . . . .
C311 C 0.2947(2) 0.4301(3) 0.4264(3) 0.0253(10) Uani 1 1 d . . . . .
C312 C 0.2906(2) 0.4674(3) 0.4818(3) 0.0260(10) Uani 1 1 d . . . . .
H312 H 0.3292 0.4830 0.5037 0.031 Uiso 1 1 calc R . . . .
C313 C 0.2286(3) 0.4813(3) 0.5047(2) 0.0259(10) Uani 1 1 d . . . . .
C314 C 0.1725(3) 0.4533(4) 0.4763(3) 0.0403(15) Uani 1 1 d . . . . .
H314 H 0.1307 0.4609 0.4937 0.048 Uiso 1 1 calc R . . . .
C315 C 0.1784(3) 0.4142(4) 0.4223(4) 0.0454(17) Uani 1 1 d . . . . .
H315 H 0.1401 0.3954 0.4027 0.054 Uiso 1 1 calc R . . . .
C316 C 0.2390(3) 0.4021(3) 0.3965(3) 0.0365(13) Uani 1 1 d . . . . .
H316 H 0.2427 0.3755 0.3595 0.044 Uiso 1 1 calc R . . . .
C318 C 0.1861(3) 0.5714(3) 0.5522(2) 0.0275(10) Uani 1 1 d . . . . .
H318 H 0.1592 0.5766 0.5139 0.033 Uiso 1 1 calc R . . . .
C319 C 0.1833(3) 0.6180(3) 0.6048(3) 0.0291(11) Uani 1 1 d . . . . .
C320 C 0.1439(3) 0.6713(3) 0.5985(3) 0.0395(14) Uani 1 1 d . . . . .
H320 H 0.1153 0.6771 0.5615 0.047 Uiso 1 1 calc R . . . .
C321 C 0.1473(4) 0.7161(3) 0.6479(4) 0.0478(17) Uani 1 1 d . . . . .
H321 H 0.1222 0.7541 0.6444 0.057 Uiso 1 1 calc R . . . .
C322 C 0.1879(4) 0.7051(3) 0.7024(3) 0.0425(15) Uani 1 1 d . . . . .
H322 H 0.1908 0.7353 0.7367 0.051 Uiso 1 1 calc R . . . .
C323 C 0.2242(3) 0.6488(3) 0.7057(3) 0.0317(11) Uani 1 1 d . . . . .
H323 H 0.2510 0.6406 0.7436 0.038 Uiso 1 1 calc R . . . .
C411 C 0.5128(2) 0.4089(3) 0.3702(2) 0.0245(10) Uani 1 1 d . . . . .
C412 C 0.5733(2) 0.4317(3) 0.3523(3) 0.0246(10) Uani 1 1 d . . . . .
H412 H 0.5766 0.4681 0.3252 0.030 Uiso 1 1 calc R . . . .
C413 C 0.6297(2) 0.3993(3) 0.3753(3) 0.0249(10) Uani 1 1 d . . . . .
C414 C 0.6237(3) 0.3471(3) 0.4165(3) 0.0314(11) Uani 1 1 d . . . . .
H414 H 0.6620 0.3257 0.4328 0.038 Uiso 1 1 calc R . . . .
C415 C 0.5618(3) 0.3260(3) 0.4340(3) 0.0357(12) Uani 1 1 d . . . . .
H415 H 0.5580 0.2903 0.4620 0.043 Uiso 1 1 calc R . . . .
C416 C 0.5056(3) 0.3573(3) 0.4103(3) 0.0303(11) Uani 1 1 d . . . . .
H416 H 0.4632 0.3433 0.4217 0.036 Uiso 1 1 calc R . . . .
C418 C 0.7346(3) 0.3801(3) 0.3417(3) 0.0329(12) Uani 1 1 d . . . . .
H418 H 0.7243 0.3360 0.3438 0.039 Uiso 1 1 calc R . . . .
C419 C 0.7995(3) 0.3999(3) 0.3221(3) 0.0325(12) Uani 1 1 d . . . . .
C420 C 0.8491(3) 0.3576(4) 0.3086(3) 0.0407(14) Uani 1 1 d . . . . .
H420 H 0.8417 0.3132 0.3130 0.049 Uiso 1 1 calc R . . . .
C421 C 0.9084(3) 0.3788(4) 0.2891(4) 0.0466(17) Uani 1 1 d . . . . .
H421 H 0.9424 0.3498 0.2794 0.056 Uiso 1 1 calc R . . . .
C422 C 0.9177(3) 0.4444(4) 0.2838(3) 0.0431(15) Uani 1 1 d . . . . .
H422 H 0.9584 0.4611 0.2706 0.052 Uiso 1 1 calc R . . . .
C423 C 0.8665(3) 0.4845(4) 0.2982(3) 0.0384(13) Uani 1 1 d . . . . .
H423 H 0.8730 0.5291 0.2939 0.046 Uiso 1 1 calc R . . . .
F522 F 0.3928(6) 0.3368(4) 0.7668(5) 0.137(3) Uani 1 1 d . U . . .
F523 F 0.4381(3) 0.4298(2) 0.8001(3) 0.0619(13) Uani 1 1 d . U . . .
F524 F 0.4584(4) 0.3380(4) 0.8550(5) 0.104(2) Uani 1 1 d . U . . .
F525 F 0.3594(4) 0.3751(4) 0.8517(6) 0.122(3) Uani 1 1 d . U . . .
B521 B 0.4163(6) 0.3705(5) 0.8189(7) 0.071(2) Uani 1 1 d . U . . .
F512 F 0.2825(5) 0.2243(5) 0.5664(3) 0.129(4) Uani 1 1 d . U . . .
F513 F 0.2301(3) 0.2235(2) 0.6629(2) 0.0519(10) Uani 1 1 d . U . . .
F514 F 0.2753(5) 0.1321(4) 0.6255(6) 0.120(3) Uani 1 1 d . U . . .
F515 F 0.1884(3) 0.1721(3) 0.5740(2) 0.0706(15) Uani 1 1 d . U . . .
B511 B 0.2444(4) 0.1931(5) 0.6056(4) 0.0508(18) Uani 1 1 d . U . . .
B531 B 0.40739(15) 0.8774(2) 0.25002(19) 0.0807(18) Uani 1 1 d . U . A -1
F532 F 0.34375(14) 0.8582(2) 0.2304(2) 0.0502(10) Uani 1 1 d G U . A -1
F533 F 0.4304(2) 0.9221(3) 0.2057(3) 0.099(2) Uani 1 1 d G U . A -1
F534 F 0.44908(19) 0.8242(3) 0.2518(4) 0.108(2) Uani 1 1 d G U . A -1
F535 F 0.4062(3) 0.9049(4) 0.3120(2) 0.144(3) Uani 1 1 d G U . A -1
C711 C 0.3353(6) 0.9540(7) 0.6256(6) 0.080(3) Uani 1 1 d . . . . .
H711 H 0.3100 0.9920 0.6258 0.095 Uiso 1 1 calc R . . . .
C712 C 0.3048(5) 0.8959(8) 0.6342(5) 0.081(3) Uani 1 1 d . . . . .
H712 H 0.2586 0.8939 0.6387 0.097 Uiso 1 1 calc R . . . .
C713 C 0.3416(6) 0.8412(7) 0.6361(5) 0.077(3) Uani 1 1 d . . . . .
H713 H 0.3206 0.8013 0.6418 0.092 Uiso 1 1 calc R . . . .
C714 C 0.4076(5) 0.8433(6) 0.6301(4) 0.068(3) Uani 1 1 d . . . . .
H714 H 0.4322 0.8049 0.6317 0.081 Uiso 1 1 calc R . . . .
C715 C 0.4382(5) 0.8978(6) 0.6221(5) 0.067(3) Uani 1 1 d . . . . .
H715 H 0.4847 0.8983 0.6197 0.080 Uiso 1 1 calc R . . . .
C716 C 0.4017(6) 0.9575(7) 0.6167(6) 0.083(3) Uani 1 1 d . . . . .
H716 H 0.4227 0.9967 0.6076 0.099 Uiso 1 1 calc R . . . .
C721 C 0.1760(4) 0.7108(4) 0.4278(5) 0.055(2) Uani 1 1 d . . . . .
H721 H 0.2010 0.6789 0.4074 0.066 Uiso 1 1 calc R . . . .
C722 C 0.2059(4) 0.7521(5) 0.4698(6) 0.067(3) Uani 1 1 d . . . . .
H722 H 0.2522 0.7502 0.4770 0.080 Uiso 1 1 calc R . . . .
C723 C 0.1688(4) 0.7982(4) 0.5032(5) 0.058(2) Uani 1 1 d . . . . .
H723 H 0.1897 0.8261 0.5339 0.069 Uiso 1 1 calc R . . . .
C724 C 0.1024(4) 0.8017(4) 0.4904(5) 0.057(2) Uani 1 1 d . . . . .
H724 H 0.0770 0.8326 0.5120 0.068 Uiso 1 1 calc R . . . .
C725 C 0.0715(4) 0.7595(4) 0.4452(4) 0.0519(19) Uani 1 1 d . . . . .
H725 H 0.0255 0.7621 0.4362 0.062 Uiso 1 1 calc R . . . .
C726 C 0.1083(4) 0.7149(4) 0.4145(4) 0.0542(19) Uani 1 1 d . . . . .
H726 H 0.0878 0.6866 0.3840 0.065 Uiso 1 1 calc R . . . .
C731 C 0.0000 0.5896(6) 0.5000 0.066(4) Uani 1 2 d S T P . .
H731 H 0.0000 0.6348 0.5000 0.079 Uiso 1 2 calc RS T P . .
C732 C 0.0072(3) 0.5565(6) 0.5582(4) 0.063(3) Uani 1 1 d . . . . .
H732 H 0.0126 0.5789 0.5981 0.076 Uiso 1 1 calc R . . . .
C733 C 0.0065(3) 0.4914(5) 0.5577(4) 0.055(2) Uani 1 1 d . . . . .
H733 H 0.0105 0.4687 0.5976 0.067 Uiso 1 1 calc R . . . .
C734 C 0.0000 0.4583(6) 0.5000 0.061(4) Uani 1 2 d S T P . .
H734 H 0.0000 0.4130 0.5000 0.073 Uiso 1 2 calc RS T P . .
C751 C 0.5000 0.6151(11) 0.0000 0.045(4) Uani 0.5 2 d DS TU P B 1
H751 H 0.5000 0.6604 0.0000 0.053 Uiso 0.5 2 calc RS T P B 1
C752 C 0.4424(7) 0.5808(7) 0.0068(8) 0.049(3) Uani 0.5 1 d D U . B 1
H752 H 0.4019 0.6030 0.0091 0.059 Uiso 0.5 1 calc R . . B 1
C753 C 0.4426(8) 0.5146(7) 0.0102(9) 0.056(4) Uani 0.5 1 d D U . B 1
H753 H 0.4034 0.4924 0.0194 0.068 Uiso 0.5 1 calc R . . B 1
C754 C 0.5000 0.4809(13) 0.0000 0.062(6) Uani 0.5 2 d DS TU P B 1
H754 H 0.5000 0.4356 0.0000 0.074 Uiso 0.5 2 calc RS T P B 1
N611 N 0.2296(5) 0.9760(6) 0.4712(5) 0.087(3) Uani 1 1 d . . . . .
C612 C 0.2724(5) 0.9431(5) 0.4625(6) 0.070(3) Uani 1 1 d . . . . .
C613 C 0.3267(6) 0.8977(7) 0.4536(7) 0.087(3) Uani 1 1 d . . . . .
H61A H 0.3515 0.9104 0.4158 0.130 Uiso 1 1 calc GR . . . .
H61B H 0.3087 0.8549 0.4466 0.130 Uiso 1 1 calc GR . . . .
H61C H 0.3559 0.8978 0.4926 0.130 Uiso 1 1 calc GR . . . .
N621 N 0.4756(5) 0.1206(6) 0.7758(5) 0.086(3) Uani 1 1 d . . . . .
C622 C 0.4593(6) 0.1512(7) 0.7354(7) 0.096(4) Uani 1 1 d . . . . .
C623 C 0.4403(10) 0.1966(14) 0.6848(10) 0.185(13) Uani 1 1 d . U . . .
H62A H 0.4598 0.1850 0.6446 0.278 Uiso 1 1 d R . . . .
H62B H 0.4546 0.2389 0.6969 0.278 Uiso 1 1 d R . . . .
H62C H 0.3931 0.1969 0.6783 0.278 Uiso 1 1 d R . . . .
C741 C 0.0659(8) 0.2902(6) 0.4822(6) 0.099(3) Uani 1 1 d D U . . .
H741 H 0.1107 0.2900 0.4707 0.118 Uiso 1 1 calc R . . . .
C742 C 0.0490(7) 0.2897(5) 0.5467(7) 0.095(3) Uani 1 1 d D U . . .
H742 H 0.0830 0.2886 0.5795 0.114 Uiso 1 1 calc R . . . .
C743 C -0.0158(7) 0.2909(7) 0.5650(7) 0.104(4) Uani 1 1 d D U . . .
H743 H -0.0257 0.2922 0.6098 0.125 Uiso 1 1 calc R . . . .
C761 C 0.46640(19) 0.6064(7) 0.0057(4) 0.040(3) Uani 0.5 1 d D U . C 2
H761 H 0.4440 0.6458 0.0092 0.048 Uiso 0.5 1 calc R . . C 2
C762 C 0.4317(7) 0.5498(6) 0.0120(6) 0.042(3) Uani 0.5 1 d D U . C 2
H762 H 0.3862 0.5498 0.0205 0.050 Uiso 0.5 1 calc R . . C 2
C763 C 0.4663(2) 0.4930(7) 0.0053(7) 0.045(3) Uani 0.5 1 d D U . C 2
H763 H 0.4437 0.4536 0.0081 0.054 Uiso 0.5 1 calc R . . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Co1 N51 93.95(17) . . ?
O13 Co1 N317 90.24(15) . . ?
O13 Co1 N324 94.76(17) . . ?
O13 Co1 N417 93.93(16) . 2_656 ?
O13 Co1 N424 170.46(18) . 2_656 ?
N51 Co1 N317 170.78(19) . . ?
N51 Co1 N324 94.1(2) . . ?
N51 Co1 N417 91.45(19) . 2_656 ?
N51 Co1 N424 90.72(19) . 2_656 ?
N324 Co1 N317 77.38(18) . . ?
N324 Co1 N417 169.35(17) . 2_656 ?
N324 Co1 N424 93.20(19) . 2_656 ?
N417 Co1 N317 96.45(18) 2_656 . ?
N424 Co1 N317 86.37(17) 2_656 . ?
N424 Co1 N417 77.62(19) 2_656 2_656 ?
O23 Co2 N61 90.75(17) . . ?
O23 Co2 N117 91.82(15) . 2_656 ?
O23 Co2 N124 93.63(17) . 2_656 ?
O23 Co2 N217 94.70(17) . . ?
O23 Co2 N224 171.25(18) . . ?
N61 Co2 N117 171.23(19) . 2_656 ?
N61 Co2 N217 90.80(19) . . ?
N61 Co2 N224 92.66(19) . . ?
N117 Co2 N217 97.34(17) 2_656 . ?
N124 Co2 N61 93.65(19) 2_656 . ?
N124 Co2 N117 77.82(18) 2_656 2_656 ?
N124 Co2 N217 170.50(18) 2_656 . ?
N124 Co2 N224 94.18(19) 2_656 . ?
N224 Co2 N117 86.01(17) . 2_656 ?
N224 Co2 N217 77.21(19) . . ?
O14 Co3 O14 106.2(2) 2_656 . ?
O14 Co3 O24 111.92(15) 2_656 . ?
O14 Co3 O24 109.68(15) . . ?
O14 Co3 O24 111.92(15) . 2_656 ?
O14 Co3 O24 109.68(15) 2_656 2_656 ?
O24 Co3 O24 107.5(2) 2_656 . ?
O12 P1 O11 100.5(2) . . ?
O13 P1 O11 110.8(2) . . ?
O13 P1 O12 108.5(2) . . ?
O13 P1 O14 117.5(2) . . ?
O14 P1 O11 108.3(2) . . ?
O14 P1 O12 109.9(2) . . ?
O22 P2 O21 100.8(2) . . ?
O23 P2 O21 110.3(2) . . ?
O23 P2 O22 108.6(2) . . ?
O23 P2 O24 117.1(2) . . ?
O24 P2 O21 107.4(2) . . ?
O24 P2 O22 111.3(2) . . ?
C111 O11 P1 118.8(3) . . ?
C211 O12 P1 120.4(3) . . ?
P1 O13 Co1 150.4(2) . . ?
P1 O14 Co3 143.2(2) . . ?
C311 O21 P2 119.4(3) . . ?
C411 O22 P2 121.1(3) . . ?
P2 O23 Co2 150.2(3) . . ?
P2 O24 Co3 143.0(2) . . ?
C52 N51 Co1 175.7(5) . . ?
C62 N61 Co2 175.6(5) . . ?
C113 N117 Co2 128.1(4) . 2_656 ?
C118 N117 Co2 113.9(4) . 2_656 ?
C118 N117 C113 118.0(5) . . ?
C119 N124 Co2 113.4(4) . 2_656 ?
C123 N124 Co2 128.8(4) . 2_656 ?
C123 N124 C119 117.7(5) . . ?
C213 N217 Co2 128.8(4) . . ?
C218 N217 Co2 113.7(4) . . ?
C218 N217 C213 117.5(5) . . ?
C219 N224 Co2 114.0(4) . . ?
C223 N224 Co2 127.7(5) . . ?
C223 N224 C219 118.1(5) . . ?
C313 N317 Co1 129.1(4) . . ?
C318 N317 Co1 112.8(4) . . ?
C318 N317 C313 118.1(4) . . ?
C319 N324 Co1 114.1(4) . . ?
C323 N324 Co1 128.2(4) . . ?
C323 N324 C319 117.7(5) . . ?
C413 N417 Co1 128.9(3) . 2_656 ?
C418 N417 Co1 112.9(4) . 2_656 ?
C418 N417 C413 118.3(5) . . ?
C419 N424 Co1 113.6(4) . 2_656 ?
C423 N424 Co1 129.1(5) . 2_656 ?
C423 N424 C419 117.3(5) . . ?
N51 C52 C53 178.0(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N61 C62 C63 177.6(8) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C112 C111 O11 121.8(4) . . ?
C112 C111 C116 121.6(5) . . ?
C116 C111 O11 116.6(5) . . ?
C111 C112 H112 120.5 . . ?
C111 C112 C113 118.9(5) . . ?
C113 C112 H112 120.5 . . ?
C112 C113 N117 117.3(5) . . ?
C114 C113 N117 122.0(5) . . ?
C114 C113 C112 120.7(5) . . ?
C113 C114 H114 120.3 . . ?
C113 C114 C115 119.5(5) . . ?
C115 C114 H114 120.3 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(5) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 119.0(5) . . ?
C111 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
N117 C118 H118 120.7 . . ?
N117 C118 C119 118.5(5) . . ?
C119 C118 H118 120.7 . . ?
N124 C119 C118 116.1(5) . . ?
N124 C119 C120 122.5(6) . . ?
C120 C119 C118 121.3(6) . . ?
C119 C120 H120 120.7 . . ?
C119 C120 C121 118.6(7) . . ?
C121 C120 H120 120.7 . . ?
C120 C121 H121 120.2 . . ?
C122 C121 C120 119.5(7) . . ?
C122 C121 H121 120.2 . . ?
C121 C122 H122 120.8 . . ?
C121 C122 C123 118.4(6) . . ?
C123 C122 H122 120.8 . . ?
N124 C123 C122 123.1(6) . . ?
N124 C123 H123 118.4 . . ?
C122 C123 H123 118.4 . . ?
C212 C211 O12 116.7(5) . . ?
C216 C211 O12 120.5(5) . . ?
C216 C211 C212 122.8(5) . . ?
C211 C212 H212 121.0 . . ?
C211 C212 C213 118.1(5) . . ?
C213 C212 H212 121.0 . . ?
C212 C213 N217 118.4(5) . . ?
C212 C213 C214 120.7(5) . . ?
C214 C213 N217 120.9(5) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 C213 119.3(5) . . ?
C215 C214 H214 120.3 . . ?
C214 C215 H215 119.9 . . ?
C214 C215 C216 120.3(5) . . ?
C216 C215 H215 119.9 . . ?
C211 C216 C215 118.7(5) . . ?
C211 C216 H216 120.6 . . ?
C215 C216 H216 120.6 . . ?
N217 C218 H218 120.5 . . ?
N217 C218 C219 118.9(6) . . ?
C219 C218 H218 120.5 . . ?
N224 C219 C218 115.9(5) . . ?
N224 C219 C220 122.6(6) . . ?
C220 C219 C218 121.5(6) . . ?
C219 C220 H220 120.5 . . ?
C221 C220 C219 119.0(7) . . ?
C221 C220 H220 120.5 . . ?
C220 C221 H221 120.6 . . ?
C220 C221 C222 118.8(6) . . ?
C222 C221 H221 120.6 . . ?
C221 C222 H222 120.8 . . ?
C223 C222 C221 118.4(6) . . ?
C223 C222 H222 120.8 . . ?
N224 C223 C222 123.0(7) . . ?
N224 C223 H223 118.5 . . ?
C222 C223 H223 118.5 . . ?
O21 C311 C316 116.5(5) . . ?
C312 C311 O21 121.7(4) . . ?
C312 C311 C316 121.7(5) . . ?
C311 C312 H312 120.7 . . ?
C311 C312 C313 118.5(5) . . ?
C313 C312 H312 120.7 . . ?
C312 C313 N317 118.0(4) . . ?
C314 C313 N317 121.4(5) . . ?
C314 C313 C312 120.6(5) . . ?
C313 C314 H314 120.3 . . ?
C315 C314 C313 119.4(5) . . ?
C315 C314 H314 120.3 . . ?
C314 C315 H315 119.4 . . ?
C316 C315 C314 121.1(6) . . ?
C316 C315 H315 119.4 . . ?
C311 C316 H316 120.8 . . ?
C315 C316 C311 118.4(5) . . ?
C315 C316 H316 120.8 . . ?
N317 C318 H318 120.1 . . ?
N317 C318 C319 119.8(5) . . ?
C319 C318 H318 120.1 . . ?
N324 C319 C318 115.5(5) . . ?
N324 C319 C320 123.7(5) . . ?
C320 C319 C318 120.8(5) . . ?
C319 C320 H320 121.0 . . ?
C319 C320 C321 118.0(6) . . ?
C321 C320 H320 121.0 . . ?
C320 C321 H321 120.2 . . ?
C320 C321 C322 119.5(6) . . ?
C322 C321 H321 120.2 . . ?
C321 C322 H322 120.7 . . ?
C321 C322 C323 118.7(6) . . ?
C323 C322 H322 120.7 . . ?
N324 C323 C322 122.4(5) . . ?
N324 C323 H323 118.8 . . ?
C322 C323 H323 118.8 . . ?
C412 C411 O22 116.2(5) . . ?
C416 C411 O22 120.5(5) . . ?
C416 C411 C412 123.2(5) . . ?
C411 C412 H412 121.0 . . ?
C411 C412 C413 118.0(5) . . ?
C413 C412 H412 121.0 . . ?
C412 C413 N417 118.3(5) . . ?
C414 C413 N417 121.8(5) . . ?
C414 C413 C412 119.9(5) . . ?
C413 C414 H414 119.8 . . ?
C413 C414 C415 120.3(5) . . ?
C415 C414 H414 119.8 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 C414 120.0(5) . . ?
C416 C415 H415 120.0 . . ?
C411 C416 C415 118.6(5) . . ?
C411 C416 H416 120.7 . . ?
C415 C416 H416 120.7 . . ?
N417 C418 H418 119.7 . . ?
N417 C418 C419 120.7(6) . . ?
C419 C418 H418 119.7 . . ?
N424 C419 C418 115.1(5) . . ?
N424 C419 C420 121.5(6) . . ?
C420 C419 C418 123.4(6) . . ?
C419 C420 H420 119.6 . . ?
C421 C420 C419 120.9(7) . . ?
C421 C420 H420 119.6 . . ?
C420 C421 H421 121.0 . . ?
C420 C421 C422 118.0(6) . . ?
C422 C421 H421 121.0 . . ?
C421 C422 H422 120.6 . . ?
C423 C422 C421 118.8(6) . . ?
C423 C422 H422 120.6 . . ?
N424 C423 C422 123.5(7) . . ?
N424 C423 H423 118.2 . . ?
C422 C423 H423 118.2 . . ?
F522 B521 F523 110.9(10) . . ?
F522 B521 F525 98.4(10) . . ?
F524 B521 F522 112.5(12) . . ?
F524 B521 F523 114.7(8) . . ?
F524 B521 F525 107.9(11) . . ?
F525 B521 F523 111.2(10) . . ?
F512 B511 F513 116.2(8) . . ?
F512 B511 F514 110.4(10) . . ?
F512 B511 F515 111.7(8) . . ?
F513 B511 F514 105.3(8) . . ?
F515 B511 F513 110.9(7) . . ?
F515 B511 F514 101.1(8) . . ?
F533 B531 F532 109.4 . . ?
F534 B531 F532 109.4 . . ?
F534 B531 F533 109.5 . . ?
F535 B531 F532 109.5 . . ?
F535 B531 F533 109.5 . . ?
F535 B531 F534 109.6 . . ?
C712 C711 H711 119.6 . . ?
C716 C711 H711 119.6 . . ?
C716 C711 C712 120.9(12) . . ?
C711 C712 H712 120.2 . . ?
C713 C712 C711 119.5(10) . . ?
C713 C712 H712 120.2 . . ?
C712 C713 H713 119.5 . . ?
C714 C713 C712 120.9(13) . . ?
C714 C713 H713 119.5 . . ?
C713 C714 H714 119.5 . . ?
C715 C714 C713 121.1(11) . . ?
C715 C714 H714 119.5 . . ?
C714 C715 H715 119.6 . . ?
C714 C715 C716 120.8(10) . . ?
C716 C715 H715 119.6 . . ?
C711 C716 C715 116.6(13) . . ?
C711 C716 H716 121.7 . . ?
C715 C716 H716 121.7 . . ?
C722 C721 H721 119.9 . . ?
C722 C721 C726 120.3(8) . . ?
C726 C721 H721 119.9 . . ?
C721 C722 H722 119.7 . . ?
C721 C722 C723 120.6(8) . . ?
C723 C722 H722 119.7 . . ?
C722 C723 H723 120.6 . . ?
C724 C723 C722 118.8(10) . . ?
C724 C723 H723 120.6 . . ?
C723 C724 H724 119.8 . . ?
C723 C724 C725 120.3(8) . . ?
C725 C724 H724 119.8 . . ?
C724 C725 H725 120.2 . . ?
C726 C725 C724 119.5(8) . . ?
C726 C725 H725 120.2 . . ?
C721 C726 H726 119.8 . . ?
C725 C726 C721 120.3(9) . . ?
C725 C726 H726 119.8 . . ?
C732 C731 H731 120.1 2_556 . ?
C732 C731 H731 120.1 . . ?
C732 C731 C732 119.9(12) . 2_556 ?
C731 C732 H732 120.2 . . ?
C733 C732 C731 119.5(8) . . ?
C733 C732 H732 120.2 . . ?
C732 C733 H733 119.6 . . ?
C732 C733 C734 120.8(8) . . ?
C734 C733 H733 119.6 . . ?
C733 C734 C733 119.4(12) . 2_556 ?
C733 C734 H734 120.3 2_556 . ?
C733 C734 H734 120.3 . . ?
C752 C751 H751 121.3 . . ?
C752 C751 H751 121.3 2_655 . ?
C752 C751 C752 117(2) 2_655 . ?
C751 C752 H752 119.2 . . ?
C751 C752 C753 121.5(18) . . ?
C753 C752 H752 119.2 . . ?
C752 C753 H753 119.9 . . ?
C754 C753 C752 120(2) . . ?
C754 C753 H753 119.9 . . ?
C753 C754 C753 119(2) . 2_655 ?
C753 C754 H754 120.6 2_655 . ?
C753 C754 H754 120.6 . . ?
N611 C612 C613 176.8(13) . . ?
C612 C613 H61A 109.5 . . ?
C612 C613 H61B 109.5 . . ?
C612 C613 H61C 109.5 . . ?
H61A C613 H61B 109.5 . . ?
H61A C613 H61C 109.5 . . ?
H61B C613 H61C 109.5 . . ?
N621 C622 C623 175(2) . . ?
C622 C623 H62A 110.00 . . ?
C622 C623 H62B 110.00 . . ?
C622 C623 H62C 110.00 . . ?
H62A C623 H62B 109.00 . . ?
H62A C623 H62C 109.00 . . ?
H62B C623 H62C 109.00 . . ?
C742 C741 H741 121.0 . . ?
C742 C741 C743 118.1(14) . 2_556 ?
C743 C741 H741 121.0 2_556 . ?
C741 C742 H742 118.8 . . ?
C741 C742 C743 122.3(14) . . ?
C743 C742 H742 118.8 . . ?
C741 C743 C742 119.6(14) 2_556 . ?
C741 C743 H743 120.2 2_556 . ?
C742 C743 H743 120.2 . . ?
C761 C761 H761 119.3 2_655 . ?
C762 C761 C761 121.3(7) . 2_655 ?
C762 C761 H761 119.3 . . ?
C761 C762 H762 121.3 . . ?
C761 C762 C763 117.4(13) . . ?
C763 C762 H762 121.3 . . ?
C762 C763 C763 121.3(7) . 2_655 ?
C762 C763 H763 119.4 . . ?
C763 C763 H763 119.4 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O13 2.026(4) . ?
Co1 N51 2.105(5) . ?
Co1 N317 2.172(4) . ?
Co1 N324 2.120(5) . ?
Co1 N417 2.165(5) 2_656 ?
Co1 N424 2.131(5) 2_656 ?
Co2 O23 2.025(4) . ?
Co2 N61 2.119(5) . ?
Co2 N117 2.151(4) 2_656 ?
Co2 N124 2.115(5) 2_656 ?
Co2 N217 2.160(5) . ?
Co2 N224 2.132(5) . ?
Co3 O14 1.934(4) 2_656 ?
Co3 O14 1.934(4) . ?
Co3 O24 1.938(4) 2_656 ?
Co3 O24 1.938(4) . ?
P1 O11 1.600(4) . ?
P1 O12 1.595(4) . ?
P1 O13 1.479(4) . ?
P1 O14 1.492(4) . ?
P2 O21 1.606(4) . ?
P2 O22 1.587(4) . ?
P2 O23 1.475(4) . ?
P2 O24 1.492(4) . ?
O11 C111 1.407(6) . ?
O12 C211 1.400(6) . ?
O21 C311 1.393(6) . ?
O22 C411 1.414(6) . ?
N51 C52 1.139(8) . ?
N61 C62 1.146(8) . ?
N117 Co2 2.151(4) 2_656 ?
N117 C113 1.426(7) . ?
N117 C118 1.272(8) . ?
N124 Co2 2.115(5) 2_656 ?
N124 C119 1.354(7) . ?
N124 C123 1.338(8) . ?
N217 C213 1.439(7) . ?
N217 C218 1.284(7) . ?
N224 C219 1.342(9) . ?
N224 C223 1.338(8) . ?
N317 C313 1.414(7) . ?
N317 C318 1.280(7) . ?
N324 C319 1.351(7) . ?
N324 C323 1.339(7) . ?
N417 Co1 2.164(5) 2_656 ?
N417 C413 1.411(7) . ?
N417 C418 1.274(7) . ?
N424 Co1 2.131(5) 2_656 ?
N424 C419 1.364(8) . ?
N424 C423 1.335(8) . ?
C52 C53 1.460(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C62 C63 1.464(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C111 C112 1.373(7) . ?
C111 C116 1.384(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.399(7) . ?
C113 C114 1.382(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.395(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.397(8) . ?
C116 H116 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.473(8) . ?
C119 C120 1.366(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.387(11) . ?
C121 H121 0.9500 . ?
C121 C122 1.372(11) . ?
C122 H122 0.9500 . ?
C122 C123 1.373(10) . ?
C123 H123 0.9500 . ?
C211 C212 1.390(7) . ?
C211 C216 1.374(8) . ?
C212 H212 0.9500 . ?
C212 C213 1.395(7) . ?
C213 C214 1.402(8) . ?
C214 H214 0.9500 . ?
C214 C215 1.399(8) . ?
C215 H215 0.9500 . ?
C215 C216 1.400(8) . ?
C216 H216 0.9500 . ?
C218 H218 0.9500 . ?
C218 C219 1.469(8) . ?
C219 C220 1.390(8) . ?
C220 H220 0.9500 . ?
C220 C221 1.377(10) . ?
C221 H221 0.9500 . ?
C221 C222 1.400(12) . ?
C222 H222 0.9500 . ?
C222 C223 1.384(9) . ?
C223 H223 0.9500 . ?
C311 C312 1.387(7) . ?
C311 C316 1.401(7) . ?
C312 H312 0.9500 . ?
C312 C313 1.395(7) . ?
C313 C314 1.394(7) . ?
C314 H314 0.9500 . ?
C314 C315 1.392(9) . ?
C315 H315 0.9500 . ?
C315 C316 1.385(8) . ?
C316 H316 0.9500 . ?
C318 H318 0.9500 . ?
C318 C319 1.462(8) . ?
C319 C320 1.382(8) . ?
C320 H320 0.9500 . ?
C320 C321 1.384(10) . ?
C321 H321 0.9500 . ?
C321 C322 1.388(10) . ?
C322 H322 0.9500 . ?
C322 C323 1.397(9) . ?
C323 H323 0.9500 . ?
C411 C412 1.387(7) . ?
C411 C416 1.372(8) . ?
C412 H412 0.9500 . ?
C412 C413 1.402(7) . ?
C413 C414 1.395(8) . ?
C414 H414 0.9500 . ?
C414 C415 1.397(9) . ?
C415 H415 0.9500 . ?
C415 C416 1.394(8) . ?
C416 H416 0.9500 . ?
C418 H418 0.9500 . ?
C418 C419 1.459(8) . ?
C419 C420 1.380(8) . ?
C420 H420 0.9500 . ?
C420 C421 1.361(10) . ?
C421 H421 0.9500 . ?
C421 C422 1.394(12) . ?
C422 H422 0.9500 . ?
C422 C423 1.381(9) . ?
C423 H423 0.9500 . ?
F522 B521 1.356(16) . ?
F523 B521 1.383(10) . ?
F524 B521 1.308(13) . ?
F525 B521 1.365(17) . ?
F512 B511 1.314(11) . ?
F513 B511 1.382(9) . ?
F514 B511 1.478(14) . ?
F515 B511 1.366(10) . ?
B531 F532 1.4029 . ?
B531 F533 1.4024 . ?
B531 F534 1.4018 . ?
B531 F535 1.4013 . ?
C711 H711 0.9500 . ?
C711 C712 1.385(19) . ?
C711 C716 1.372(17) . ?
C712 H712 0.9500 . ?
C712 C713 1.372(18) . ?
C713 H713 0.9500 . ?
C713 C714 1.356(16) . ?
C714 H714 0.9500 . ?
C714 C715 1.317(17) . ?
C715 H715 0.9500 . ?
C715 C716 1.459(17) . ?
C716 H716 0.9500 . ?
C721 H721 0.9500 . ?
C721 C722 1.353(15) . ?
C721 C726 1.399(12) . ?
C722 H722 0.9500 . ?
C722 C723 1.422(13) . ?
C723 H723 0.9500 . ?
C723 C724 1.371(12) . ?
C724 H724 0.9500 . ?
C724 C725 1.418(14) . ?
C725 H725 0.9500 . ?
C725 C726 1.368(12) . ?
C726 H726 0.9500 . ?
C731 H731 0.9500 . ?
C731 C732 1.389(13) . ?
C731 C732 1.389(13) 2_556 ?
C732 H732 0.9500 . ?
C732 C733 1.366(15) . ?
C733 H733 0.9500 . ?
C733 C734 1.378(11) . ?
C734 C733 1.378(11) 2_556 ?
C734 H734 0.9500 . ?
C751 H751 0.9500 . ?
C751 C752 1.389(13) 2_655 ?
C751 C752 1.389(13) . ?
C752 H752 0.9500 . ?
C752 C753 1.391(13) . ?
C753 H753 0.9500 . ?
C753 C754 1.391(13) . ?
C754 C753 1.391(13) 2_655 ?
C754 H754 0.9500 . ?
N611 C612 1.131(14) . ?
C612 C613 1.478(15) . ?
C613 H61A 0.9800 . ?
C613 H61B 0.9800 . ?
C613 H61C 0.9800 . ?
N621 C622 1.093(15) . ?
C622 C623 1.454(18) . ?
C623 H62A 0.96000 . ?
C623 H62B 0.96000 . ?
C623 H62C 0.97000 . ?
C741 H741 0.9500 . ?
C741 C742 1.382(9) . ?
C741 C743 1.385(9) 2_556 ?
C742 H742 0.9500 . ?
C742 C743 1.387(10) . ?
C743 C741 1.385(9) 2_556 ?
C743 H743 0.9500 . ?
C761 C761 1.398(7) 2_655 ?
C761 H761 0.9500 . ?
C761 C762 1.391(10) . ?
C762 H762 0.9500 . ?
C762 C763 1.394(9) . ?
C763 C763 1.398(7) 2_655 ?
C763 H763 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.934(15)
2 0.066(15)
