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

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

data_Pro_ligand
_database_code_depnum_ccdc_archive 'CCDC 1569646'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 N2 O4 P'
_chemical_formula_sum            'C12 H13 N2 O4 P'
_chemical_formula_weight         280.21
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9800(14)
_cell_length_b                   9.0400(18)
_cell_length_c                   10.340(2)
_cell_angle_alpha                83.62(3)
_cell_angle_beta                 81.85(3)
_cell_angle_gamma                77.85(3)
_cell_volume                     629.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    436
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      0.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11100
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2265
_reflns_number_total             2560
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+0.3561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C112(H112), C114(H114), C115(H115), C116(H116), C212(H212), C214(H214),
 C215(H215), C216(H216)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
P1 P 0.79175(6) 0.20259(5) 0.80352(4) 0.01994(15) Uani 1 1 d . . . . .
O11 O 0.70745(18) 0.36928(14) 0.85277(13) 0.0248(3) Uani 1 1 d . . . . .
O12 O 0.8205(2) 0.22677(16) 0.64749(13) 0.0285(3) Uani 1 1 d . . . . .
O13 O 0.63058(18) 0.11778(14) 0.85173(12) 0.0230(3) Uani 1 1 d . . . . .
O14 O 0.99129(19) 0.14044(15) 0.84051(13) 0.0269(3) Uani 1 1 d . . . . .
N117 N 0.7431(2) 0.84591(17) 1.00250(16) 0.0222(3) Uani 1 1 d . . . . .
H11A H 0.831(4) 0.853(3) 1.056(2) 0.031(6) Uiso 1 1 d . . . . .
H11B H 0.628(4) 0.837(3) 1.048(2) 0.031(6) Uiso 1 1 d . . . . .
H11C H 0.713(4) 0.938(3) 0.953(3) 0.041(7) Uiso 1 1 d . . . . .
N217 N 0.6245(3) 0.0429(2) 0.28007(18) 0.0340(4) Uani 1 1 d . . . . .
H21A H 0.518(4) 0.013(3) 0.252(3) 0.054(8) Uiso 1 1 d . . . . .
H21B H 0.739(5) -0.034(4) 0.292(3) 0.054(8) Uiso 1 1 d . . . . .
C111 C 0.8138(3) 0.48454(19) 0.84687(17) 0.0217(4) Uani 1 1 d . . . . .
C112 C 0.7301(3) 0.60178(19) 0.92448(17) 0.0207(3) Uani 1 1 d . . . . .
H112 H 0.6091 0.6004 0.9793 0.025 Uiso 1 1 calc R . . . .
C113 C 0.8269(3) 0.72163(19) 0.92062(17) 0.0213(4) Uani 1 1 d . . . . .
C114 C 1.0038(3) 0.7263(2) 0.84211(19) 0.0259(4) Uani 1 1 d . . . . .
H114 H 1.0683 0.8091 0.8410 0.031 Uiso 1 1 calc R . . . .
C115 C 1.0844(3) 0.6067(2) 0.7650(2) 0.0287(4) Uani 1 1 d . . . . .
H115 H 1.2055 0.6081 0.7102 0.034 Uiso 1 1 calc R . . . .
C116 C 0.9909(3) 0.4847(2) 0.76678(19) 0.0264(4) Uani 1 1 d . . . . .
H116 H 1.0473 0.4031 0.7141 0.032 Uiso 1 1 calc R . . . .
C211 C 0.6714(3) 0.2299(2) 0.56872(18) 0.0266(4) Uani 1 1 d . . . . .
C212 C 0.7178(3) 0.1339(2) 0.46929(18) 0.0257(4) Uani 1 1 d . . . . .
H212 H 0.8437 0.0685 0.4583 0.031 Uiso 1 1 calc R . . . .
C213 C 0.5784(3) 0.1333(2) 0.38453(18) 0.0267(4) Uani 1 1 d . . . . .
C214 C 0.3956(3) 0.2306(3) 0.40369(19) 0.0336(5) Uani 1 1 d . . . . .
H214 H 0.2984 0.2308 0.3480 0.040 Uiso 1 1 calc R . . . .
C215 C 0.3548(3) 0.3266(3) 0.5029(2) 0.0425(6) Uani 1 1 d . . . . .
H215 H 0.2297 0.3931 0.5138 0.051 Uiso 1 1 calc R . . . .
C216 C 0.4921(3) 0.3283(3) 0.5873(2) 0.0387(5) Uani 1 1 d . . . . .
H216 H 0.4634 0.3950 0.6554 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O11 1.6088(14) . ?
P1 O12 1.5935(14) . ?
P1 O13 1.4903(13) . ?
P1 O14 1.4751(14) . ?
O11 C111 1.392(2) . ?
O12 C211 1.404(2) . ?
N117 H11A 0.90(2) . ?
N117 H11B 0.89(3) . ?
N117 H11C 0.92(3) . ?
N117 C113 1.454(2) . ?
N217 H21A 0.93(3) . ?
N217 H21B 0.95(3) . ?
N217 C213 1.387(3) . ?
C111 C112 1.380(3) . ?
C111 C116 1.387(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.386(2) . ?
C113 C114 1.384(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.389(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.391(3) . ?
C116 H116 0.9500 . ?
C211 C212 1.378(3) . ?
C211 C216 1.377(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.400(3) . ?
C213 C214 1.391(3) . ?
C214 H214 0.9500 . ?
C214 C215 1.377(3) . ?
C215 H215 0.9500 . ?
C215 C216 1.388(3) . ?
C216 H216 0.9500 . ?

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
O12 P1 O11 105.43(8) . . ?
O13 P1 O11 104.10(7) . . ?
O13 P1 O12 111.25(8) . . ?
O14 P1 O11 111.22(8) . . ?
O14 P1 O12 105.24(8) . . ?
O14 P1 O13 118.93(8) . . ?
C111 O11 P1 125.98(12) . . ?
C211 O12 P1 124.13(12) . . ?
H11A N117 H11B 111(2) . . ?
H11A N117 H11C 109(2) . . ?
H11B N117 H11C 103(2) . . ?
C113 N117 H11A 108.8(15) . . ?
C113 N117 H11B 113.2(16) . . ?
C113 N117 H11C 111.9(16) . . ?
H21A N217 H21B 117(3) . . ?
C213 N217 H21A 115.8(18) . . ?
C213 N217 H21B 110.4(17) . . ?
C112 C111 O11 115.74(16) . . ?
C112 C111 C116 121.39(16) . . ?
C116 C111 O11 122.85(16) . . ?
C111 C112 H112 120.8 . . ?
C111 C112 C113 118.45(16) . . ?
C113 C112 H112 120.8 . . ?
C112 C113 N117 119.61(16) . . ?
C114 C113 N117 118.38(16) . . ?
C114 C113 C112 122.00(17) . . ?
C113 C114 H114 120.9 . . ?
C113 C114 C115 118.24(16) . . ?
C115 C114 H114 120.9 . . ?
C114 C115 H115 119.4 . . ?
C114 C115 C116 121.11(18) . . ?
C116 C115 H115 119.4 . . ?
C111 C116 C115 118.80(18) . . ?
C111 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C212 C211 O12 116.31(17) . . ?
C216 C211 O12 121.34(18) . . ?
C216 C211 C212 122.30(18) . . ?
C211 C212 H212 120.2 . . ?
C211 C212 C213 119.65(18) . . ?
C213 C212 H212 120.2 . . ?
N217 C213 C212 120.80(19) . . ?
N217 C213 C214 120.63(18) . . ?
C214 C213 C212 118.50(18) . . ?
C213 C214 H214 119.8 . . ?
C215 C214 C213 120.43(19) . . ?
C215 C214 H214 119.8 . . ?
C214 C215 H215 119.2 . . ?
C214 C215 C216 121.5(2) . . ?
C216 C215 H215 119.2 . . ?
C211 C216 C215 117.6(2) . . ?
C211 C216 H216 121.2 . . ?
C215 C216 H216 121.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JSW-03-141-176-KY7
_database_code_depnum_ccdc_archive 'CCDC 1569648'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2016-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Co N6 O4, B F4, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H22 B Co F4 N8 O4'
_chemical_formula_weight         680.27
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.803(3)
_cell_length_b                   16.333(3)
_cell_length_c                   14.884(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.62(3)
_cell_angle_gamma                90
_cell_volume                     2873.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      0.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23903
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5225
_reflns_number_total             7032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+2.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C43(H43), C44(H44), C45(H45),
  C46(H46)
2.b Idealised Me refined as rotating group:
 C213(H21A,H21B,H21C), C223(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61052(3) 0.31656(2) 0.34262(2) 0.02652(12) Uani 1 1 d . . . . .
O18 O 0.5873(2) 0.40488(14) 0.58548(15) 0.0414(5) Uani 1 1 d . . . . .
O21 O 0.4376(2) 0.26896(15) 0.51115(16) 0.0444(6) Uani 1 1 d . . . . .
O38 O 0.7698(2) 0.23393(15) 0.17601(15) 0.0440(5) Uani 1 1 d . . . . .
O41 O 0.6173(2) 0.36669(14) 0.08116(15) 0.0415(5) Uani 1 1 d . . . . .
N11 N 0.71336(19) 0.40351(14) 0.41096(16) 0.0283(5) Uani 1 1 d . . . . .
N19 N 0.5643(2) 0.32467(14) 0.44907(16) 0.0298(5) Uani 1 1 d . . . . .
N27 N 0.4986(2) 0.22939(15) 0.30240(15) 0.0292(5) Uani 1 1 d . . . . .
N31 N 0.7302(2) 0.23712(14) 0.39765(15) 0.0278(5) Uani 1 1 d . . . . .
N39 N 0.6533(2) 0.30923(15) 0.23423(16) 0.0303(5) Uani 1 1 d . . . . .
N47 N 0.5026(2) 0.39660(15) 0.26056(16) 0.0313(5) Uani 1 1 d . . . . .
C12 C 0.7914(2) 0.43971(18) 0.3847(2) 0.0308(6) Uani 1 1 d . . . . .
H12 H 0.8003 0.4220 0.3273 0.037 Uiso 1 1 calc R . . . .
C13 C 0.8592(3) 0.50211(19) 0.4392(2) 0.0357(6) Uani 1 1 d . . . . .
H13 H 0.9123 0.5281 0.4182 0.043 Uiso 1 1 calc R . . . .
C14 C 0.8493(3) 0.5266(2) 0.5247(2) 0.0381(7) Uani 1 1 d . . . . .
H14 H 0.8965 0.5685 0.5637 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7690(3) 0.48872(19) 0.5524(2) 0.0371(6) Uani 1 1 d . . . . .
H15 H 0.7605 0.5043 0.6107 0.045 Uiso 1 1 calc R . . . .
C16 C 0.7024(2) 0.42850(18) 0.4940(2) 0.0317(6) Uani 1 1 d . . . . .
C17 C 0.6116(2) 0.38521(18) 0.51716(19) 0.0321(6) Uani 1 1 d . . . . .
C20 C 0.4800(3) 0.27281(18) 0.4508(2) 0.0323(6) Uani 1 1 d . . . . .
C22 C 0.4451(3) 0.21712(19) 0.3642(2) 0.0321(6) Uani 1 1 d . . . . .
C23 C 0.3638(3) 0.1572(2) 0.3485(2) 0.0376(7) Uani 1 1 d . . . . .
H23 H 0.3286 0.1493 0.3936 0.045 Uiso 1 1 calc R . . . .
C24 C 0.3343(3) 0.1088(2) 0.2658(2) 0.0410(7) Uani 1 1 d . . . . .
H24 H 0.2776 0.0679 0.2527 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3891(3) 0.1212(2) 0.2027(2) 0.0379(7) Uani 1 1 d . . . . .
H25 H 0.3705 0.0884 0.1459 0.045 Uiso 1 1 calc R . . . .
C26 C 0.4710(3) 0.18141(18) 0.2227(2) 0.0323(6) Uani 1 1 d . . . . .
H26 H 0.5086 0.1892 0.1794 0.039 Uiso 1 1 calc R . . . .
C32 C 0.7677(3) 0.20556(18) 0.48791(19) 0.0313(6) Uani 1 1 d . . . . .
H32 H 0.7350 0.2236 0.5319 0.038 Uiso 1 1 calc R . . . .
C33 C 0.8526(3) 0.14740(19) 0.5182(2) 0.0347(6) Uani 1 1 d . . . . .
H33 H 0.8780 0.1264 0.5826 0.042 Uiso 1 1 calc R . . . .
C34 C 0.9007(3) 0.11970(19) 0.4550(2) 0.0349(6) Uani 1 1 d . . . . .
H34 H 0.9586 0.0793 0.4749 0.042 Uiso 1 1 calc R . . . .
C35 C 0.8621(2) 0.15259(19) 0.3613(2) 0.0328(6) Uani 1 1 d . . . . .
H35 H 0.8929 0.1348 0.3159 0.039 Uiso 1 1 calc R . . . .
C36 C 0.7784(2) 0.21130(18) 0.33588(19) 0.0289(5) Uani 1 1 d . . . . .
C37 C 0.7347(2) 0.25229(18) 0.23829(19) 0.0305(6) Uani 1 1 d . . . . .
C40 C 0.5993(2) 0.35896(18) 0.15491(19) 0.0309(6) Uani 1 1 d . . . . .
C42 C 0.5096(2) 0.40734(18) 0.1724(2) 0.0318(6) Uani 1 1 d . . . . .
C43 C 0.4387(3) 0.4592(2) 0.1034(2) 0.0402(7) Uani 1 1 d . . . . .
H43 H 0.4449 0.4652 0.0422 0.048 Uiso 1 1 calc R . . . .
C44 C 0.3577(3) 0.5029(2) 0.1244(3) 0.0475(8) Uani 1 1 d . . . . .
H44 H 0.3073 0.5389 0.0776 0.057 Uiso 1 1 calc R . . . .
C45 C 0.3516(3) 0.4931(2) 0.2146(2) 0.0444(7) Uani 1 1 d . . . . .
H45 H 0.2973 0.5226 0.2308 0.053 Uiso 1 1 calc R . . . .
C46 C 0.4260(3) 0.43943(19) 0.2812(2) 0.0362(6) Uani 1 1 d . . . . .
H46 H 0.4221 0.4331 0.3433 0.043 Uiso 1 1 calc R . . . .
F112 F 0.9733(3) 0.57157(19) 0.2724(2) 0.0998(11) Uani 1 1 d . . . . .
F113 F 1.0105(3) 0.49102(18) 0.1637(3) 0.0899(10) Uani 1 1 d . . . . .
F114 F 0.8842(3) 0.45336(17) 0.22393(19) 0.0845(10) Uani 1 1 d . . . . .
F115 F 0.8523(4) 0.5575(3) 0.1191(3) 0.1314(16) Uani 1 1 d . . . . .
B111 B 0.9290(4) 0.5183(3) 0.1952(3) 0.0498(10) Uani 1 1 d . . . . .
N211 N 0.9547(4) 0.6970(3) 0.4818(4) 0.0817(13) Uani 1 1 d . . . . .
C212 C 0.8815(4) 0.7433(3) 0.4651(3) 0.0633(11) Uani 1 1 d . . . . .
C213 C 0.7894(4) 0.8015(3) 0.4441(4) 0.0757(13) Uani 1 1 d . . . . .
H21A H 0.7642 0.8192 0.3761 0.114 Uiso 1 1 calc GR . . . .
H21B H 0.8155 0.8491 0.4870 0.114 Uiso 1 1 calc GR . . . .
H21C H 0.7263 0.7755 0.4549 0.114 Uiso 1 1 calc GR . . . .
N221 N 0.2286(4) 0.3428(3) 0.3068(4) 0.0825(13) Uani 1 1 d . . . . .
C222 C 0.1443(3) 0.3109(3) 0.2864(3) 0.0544(9) Uani 1 1 d . . . . .
C223 C 0.0389(4) 0.2689(3) 0.2623(3) 0.0718(13) Uani 1 1 d . . . . .
H22A H 0.0224 0.2373 0.2024 0.108 Uiso 1 1 calc GR . . . .
H22B H -0.0216 0.3089 0.2524 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.0436 0.2319 0.3155 0.108 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11 1.938(2) . ?
Co1 N19 1.897(2) . ?
Co1 N27 1.944(2) . ?
Co1 N31 1.933(2) . ?
Co1 N39 1.896(2) . ?
Co1 N47 1.952(3) . ?
O18 C17 1.215(3) . ?
O21 C20 1.217(3) . ?
O38 C37 1.213(3) . ?
O41 C40 1.212(3) . ?
N11 C12 1.342(3) . ?
N11 C16 1.360(3) . ?
N19 C17 1.378(4) . ?
N19 C20 1.380(4) . ?
N27 C22 1.357(3) . ?
N27 C26 1.351(3) . ?
N31 C32 1.343(3) . ?
N31 C36 1.356(3) . ?
N39 C37 1.381(4) . ?
N39 C40 1.380(4) . ?
N47 C42 1.361(3) . ?
N47 C46 1.334(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 C17 1.509(4) . ?
C20 C22 1.498(4) . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C36 C37 1.499(4) . ?
C40 C42 1.497(4) . ?
C42 C43 1.370(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
F112 B111 1.379(5) . ?
F113 B111 1.372(5) . ?
F114 B111 1.351(5) . ?
F115 B111 1.342(6) . ?
N211 C212 1.154(6) . ?
C212 C213 1.452(7) . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
N221 C222 1.130(5) . ?
C222 C223 1.431(6) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?

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
N11 Co1 N27 165.92(9) . . ?
N11 Co1 N47 90.69(10) . . ?
N19 Co1 N11 82.97(10) . . ?
N19 Co1 N27 83.02(10) . . ?
N19 Co1 N31 98.29(10) . . ?
N19 Co1 N47 95.90(10) . . ?
N27 Co1 N47 92.13(10) . . ?
N31 Co1 N11 90.09(10) . . ?
N31 Co1 N27 90.55(10) . . ?
N31 Co1 N47 165.77(9) . . ?
N39 Co1 N11 97.63(10) . . ?
N39 Co1 N19 178.64(11) . . ?
N39 Co1 N27 96.41(10) . . ?
N39 Co1 N31 82.93(10) . . ?
N39 Co1 N47 82.88(10) . . ?
C12 N11 Co1 127.01(19) . . ?
C12 N11 C16 118.8(2) . . ?
C16 N11 Co1 114.22(18) . . ?
C17 N19 Co1 118.31(18) . . ?
C17 N19 C20 123.5(2) . . ?
C20 N19 Co1 118.05(18) . . ?
C22 N27 Co1 113.83(18) . . ?
C26 N27 Co1 127.47(19) . . ?
C26 N27 C22 118.7(3) . . ?
C32 N31 Co1 126.94(19) . . ?
C32 N31 C36 118.6(2) . . ?
C36 N31 Co1 114.48(18) . . ?
C37 N39 Co1 117.73(18) . . ?
C40 N39 Co1 118.54(19) . . ?
C40 N39 C37 123.7(2) . . ?
C42 N47 Co1 113.38(19) . . ?
C46 N47 Co1 127.8(2) . . ?
C46 N47 C42 118.8(3) . . ?
N11 C12 H12 119.2 . . ?
N11 C12 C13 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
N11 C16 C15 122.3(3) . . ?
N11 C16 C17 115.1(2) . . ?
C15 C16 C17 122.5(2) . . ?
O18 C17 N19 128.6(3) . . ?
O18 C17 C16 122.3(3) . . ?
N19 C17 C16 109.1(2) . . ?
O21 C20 N19 128.3(3) . . ?
O21 C20 C22 122.2(3) . . ?
N19 C20 C22 109.5(2) . . ?
N27 C22 C20 115.6(3) . . ?
N27 C22 C23 122.3(3) . . ?
C23 C22 C20 122.1(2) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
N27 C26 C25 121.5(3) . . ?
N27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N31 C32 H32 119.2 . . ?
N31 C32 C33 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.3(3) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 H35 120.6 . . ?
N31 C36 C35 122.6(2) . . ?
N31 C36 C37 114.9(2) . . ?
C35 C36 C37 122.5(2) . . ?
O38 C37 N39 128.9(3) . . ?
O38 C37 C36 121.4(3) . . ?
N39 C37 C36 109.7(2) . . ?
O41 C40 N39 129.0(3) . . ?
O41 C40 C42 121.9(3) . . ?
N39 C40 C42 109.1(2) . . ?
N47 C42 C40 116.0(2) . . ?
N47 C42 C43 122.1(3) . . ?
C43 C42 C40 121.8(2) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(3) . . ?
C46 C45 H45 120.4 . . ?
N47 C46 C45 121.9(3) . . ?
N47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
F113 B111 F112 111.5(4) . . ?
F114 B111 F112 108.7(3) . . ?
F114 B111 F113 109.0(3) . . ?
F115 B111 F112 109.6(4) . . ?
F115 B111 F113 105.8(4) . . ?
F115 B111 F114 112.4(4) . . ?
N211 C212 C213 179.9(6) . . ?
C212 C213 H21A 109.5 . . ?
C212 C213 H21B 109.5 . . ?
C212 C213 H21C 109.5 . . ?
H21A C213 H21B 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
N221 C222 C223 178.7(5) . . ?
C222 C223 H22A 109.5 . . ?
C222 C223 H22B 109.5 . . ?
C222 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: NCMe/benzene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JSW-03-141-176-KY5_sq
_database_code_depnum_ccdc_archive 'CCDC 1569647'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        I2
_space_group_name_Hall           'I 2y'
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'

_cell_length_a                   20.379(4)
_cell_length_b                   20.997(4)
_cell_length_c                   20.579(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.08(3)
_cell_angle_gamma                90
_cell_volume                     8800(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      0.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3598
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_standards_number         0
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_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)'
_computing_structure_solution    ?
_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_coef       .
_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_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.075
_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
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_
_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 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.934(15)
2 0.066(15)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/benzene'
