# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_mkcr01ligand
_database_code_depnum_ccdc_archive 'CCDC 1526140'
_audit_update_record             
;
2017-01-08 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_audit_creation_date             2017-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 P2'
_chemical_formula_sum            'C25 H22 P2'
_chemical_formula_weight         384.36
_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 0.0181 0.0091 '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'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.7475(3)
_cell_length_b                   10.2186(4)
_cell_length_c                   40.1933(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4003.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20310
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.71
_cell_measurement_theta_min      4.40
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.279
_diffrn_reflns_theta_min         4.400
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2942
_reflns_number_total             3861
_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_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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         -0.228
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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 0.27009(4) 0.34860(4) 0.65463(2) 0.01962(10) Uani 1 1 d . . . . .
P2 P 0.03455(4) 0.39442(4) 0.60939(2) 0.01895(10) Uani 1 1 d . . . . .
C1 C 0.20295(15) 0.46129(15) 0.62224(4) 0.0208(3) Uani 1 1 d . . . . .
H1A H 0.192213 0.550709 0.631350 0.025 Uiso 1 1 calc R . . . .
H1B H 0.266383 0.464917 0.603022 0.025 Uiso 1 1 calc R . . . .
C2 C 0.44803(15) 0.40388(15) 0.65990(4) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.49873(16) 0.52277(16) 0.64806(4) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.439216 0.581464 0.636761 0.028 Uiso 1 1 calc R . . . .
C4 C 0.63598(16) 0.55601(18) 0.65269(4) 0.0285(4) Uani 1 1 d . . . . .
H4 H 0.669779 0.636957 0.644443 0.034 Uiso 1 1 calc R . . . .
C5 C 0.72324(16) 0.47139(18) 0.66927(4) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.816887 0.494081 0.672362 0.035 Uiso 1 1 calc R . . . .
C6 C 0.67361(16) 0.35326(18) 0.68138(4) 0.0288(4) Uani 1 1 d . . . . .
H6 H 0.733236 0.295551 0.692969 0.035 Uiso 1 1 calc R . . . .
C7 C 0.53718(16) 0.31922(16) 0.67660(4) 0.0234(3) Uani 1 1 d . . . . .
H7 H 0.504145 0.237832 0.684746 0.028 Uiso 1 1 calc R . . . .
C8 C 0.18829(14) 0.42098(15) 0.69159(4) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.07199(16) 0.36180(16) 0.70498(4) 0.0257(3) Uani 1 1 d . . . . .
H9 H 0.036053 0.284891 0.694963 0.031 Uiso 1 1 calc R . . . .
C10 C 0.00810(17) 0.41421(18) 0.73284(5) 0.0311(4) Uani 1 1 d . . . . .
H10 H -0.071986 0.373751 0.741535 0.037 Uiso 1 1 calc R . . . .
C11 C 0.06040(17) 0.52490(17) 0.74798(4) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.017660 0.559340 0.767335 0.035 Uiso 1 1 calc R . . . .
C12 C 0.17544(16) 0.58545(17) 0.73482(4) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.211253 0.662047 0.745018 0.033 Uiso 1 1 calc R . . . .
C13 C 0.23818(15) 0.53411(16) 0.70677(4) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.316417 0.576656 0.697730 0.027 Uiso 1 1 calc R . . . .
C14 C -0.02936(14) 0.52656(15) 0.58251(4) 0.0192(3) Uani 1 1 d . . . . .
C15 C -0.06546(14) 0.51020(16) 0.54914(4) 0.0216(3) Uani 1 1 d . . . . .
H15 H -0.054157 0.427289 0.538806 0.026 Uiso 1 1 calc R . . . .
C16 C -0.11779(16) 0.61455(16) 0.53098(4) 0.0258(4) Uani 1 1 d . . . . .
H16 H -0.141826 0.602501 0.508276 0.031 Uiso 1 1 calc R . . . .
C17 C -0.13523(17) 0.73595(17) 0.54568(4) 0.0283(4) Uani 1 1 d . . . . .
H17 H -0.169975 0.807238 0.533062 0.034 Uiso 1 1 calc R . . . .
C18 C -0.10165(17) 0.75287(16) 0.57895(4) 0.0287(4) Uani 1 1 d . . . . .
H18 H -0.113878 0.835813 0.589209 0.034 Uiso 1 1 calc R . . . .
C19 C -0.05040(15) 0.64908(16) 0.59718(4) 0.0243(3) Uani 1 1 d . . . . .
H19 H -0.029121 0.661144 0.620045 0.029 Uiso 1 1 calc R . . . .
C20 C 0.08045(15) 0.26868(15) 0.57890(4) 0.0198(3) Uani 1 1 d . . . . .
C21 C -0.02222(17) 0.17889(16) 0.57097(4) 0.0269(4) Uani 1 1 d . . . . .
H21 H -0.109236 0.185683 0.581477 0.032 Uiso 1 1 calc R . . . .
C22 C 0.0003(2) 0.08022(17) 0.54811(5) 0.0342(4) Uani 1 1 d . . . . .
H22 H -0.071329 0.020914 0.542715 0.041 Uiso 1 1 calc R . . . .
C23 C 0.1275(2) 0.06783(18) 0.53308(4) 0.0362(4) Uani 1 1 d . . . . .
H23 H 0.143599 -0.000516 0.517543 0.043 Uiso 1 1 calc R . . . .
C24 C 0.23043(18) 0.15493(19) 0.54074(4) 0.0339(4) Uani 1 1 d . . . . .
H24 H 0.317679 0.146395 0.530438 0.041 Uiso 1 1 calc R . . . .
C25 C 0.20776(16) 0.25544(16) 0.56347(4) 0.0257(4) Uani 1 1 d . . . . .
H25 H 0.279411 0.315301 0.568482 0.031 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 C1 1.8574(16) . ?
P1 C2 1.8364(15) . ?
P1 C8 1.8410(15) . ?
P2 C1 1.8514(15) . ?
P2 C14 1.8382(16) . ?
P2 C20 1.8312(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.395(2) . ?
C2 C7 1.398(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(2) . ?
C8 C13 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(2) . ?
C14 C19 1.399(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(2) . ?
C20 C25 1.394(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(2) . ?
C25 H25 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
C2 P1 C1 102.87(7) . . ?
C2 P1 C8 101.10(7) . . ?
C8 P1 C1 99.44(7) . . ?
C14 P2 C1 101.15(7) . . ?
C20 P2 C1 103.23(7) . . ?
C20 P2 C14 101.81(7) . . ?
P1 C1 H1A 110.5 . . ?
P1 C1 H1B 110.5 . . ?
P2 C1 P1 106.20(8) . . ?
P2 C1 H1A 110.5 . . ?
P2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 P1 124.27(12) . . ?
C3 C2 C7 118.85(14) . . ?
C7 C2 P1 116.87(12) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.47(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.15(16) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.86(15) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.21(16) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.46(16) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 P1 119.33(12) . . ?
C9 C8 C13 118.33(15) . . ?
C13 C8 P1 122.34(12) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.60(16) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.35(15) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.73(16) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.91(16) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.05(15) . . ?
C12 C13 H13 119.5 . . ?
C15 C14 P2 124.20(12) . . ?
C15 C14 C19 118.36(14) . . ?
C19 C14 P2 117.33(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.35(15) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.56(16) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.60(15) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.03(15) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.06(15) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 P2 116.06(12) . . ?
C25 C20 P2 125.69(12) . . ?
C25 C20 C21 118.25(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.18(16) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.96(17) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.73(16) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.55(17) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.32(16) . . ?
C24 C25 H25 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C3 C4 -178.93(13) . . . . ?
P1 C2 C7 C6 179.49(12) . . . . ?
P1 C8 C9 C10 -179.99(13) . . . . ?
P1 C8 C13 C12 -179.19(12) . . . . ?
P2 C14 C15 C16 177.58(12) . . . . ?
P2 C14 C19 C18 -178.30(13) . . . . ?
P2 C20 C21 C22 179.56(13) . . . . ?
P2 C20 C25 C24 179.64(13) . . . . ?
C1 P1 C2 C3 14.59(15) . . . . ?
C1 P1 C2 C7 -164.68(12) . . . . ?
C1 P1 C8 C9 101.60(13) . . . . ?
C1 P1 C8 C13 -78.08(13) . . . . ?
C1 P2 C14 C15 121.71(13) . . . . ?
C1 P2 C14 C19 -62.19(13) . . . . ?
C1 P2 C20 C21 164.37(12) . . . . ?
C1 P2 C20 C25 -15.18(15) . . . . ?
C2 P1 C1 P2 169.64(7) . . . . ?
C2 P1 C8 C9 -153.16(12) . . . . ?
C2 P1 C8 C13 27.16(14) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C2 C7 C6 0.2(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C2 -0.7(2) . . . . ?
C7 C2 C3 C4 0.3(2) . . . . ?
C8 P1 C1 P2 -86.58(8) . . . . ?
C8 P1 C2 C3 -87.90(14) . . . . ?
C8 P1 C2 C7 92.83(13) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C8 C13 C12 1.1(2) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C8 -0.7(2) . . . . ?
C13 C8 C9 C10 -0.3(2) . . . . ?
C14 P2 C1 P1 172.00(8) . . . . ?
C14 P2 C20 C21 -91.03(13) . . . . ?
C14 P2 C20 C25 89.42(14) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C14 C19 C18 -2.0(2) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C14 1.0(2) . . . . ?
C19 C14 C15 C16 1.5(2) . . . . ?
C20 P2 C1 P1 -82.89(9) . . . . ?
C20 P2 C14 C15 15.48(14) . . . . ?
C20 P2 C14 C19 -168.43(12) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C20 C25 C24 0.1(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C20 0.3(3) . . . . ?
C25 C20 C21 C22 -0.9(2) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cr62
_database_code_depnum_ccdc_archive 'CCDC 1526141'
_audit_update_record             
;
2017-01-08 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_audit_creation_date             2017-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 Co O6 P6, Br4 Co'
_chemical_formula_sum            'C75 H66 Br4 Co2 O6 P6'
_chemical_formula_weight         1686.59
_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 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   13.3702(4)
_cell_length_b                   19.4278(6)
_cell_length_c                   28.5245(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.932(3)
_cell_angle_gamma                90
_cell_volume                     7408.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44868
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.296
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    7.661
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75611
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.46
_diffrn_reflns_theta_min         2.75
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8076
_reflns_number_total             14108
_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_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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         0.643
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         14108
_refine_ls_number_restraints     876
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ', OLEX2 has used for solvent masking.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Co2-Br1 \\sim Co2-Br2 \\sim Co2-Br3 \\sim Co2-Br4
 with sigma of 0.004
 Co2A-Br1A \\sim Co2A-Br2A \\sim Co2A-Br3A \\sim Co2A-Br4A
 with sigma of 0.004
 Br1-Br2 \\sim Br1A-Br2A \\sim Br1-Br3 \\sim Br1A-Br3A \\sim Br1-Br4 \\sim
Br1A-Br4A
 with sigma of 0.02
 Br2-Br3 \\sim Br2A-Br3A \\sim Br2-Br4 \\sim Br2A-Br4A \\sim Br3-Br4 \\sim
Br3A-Br4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Co2) = Uanis(Co2A)
Uanis(Br1) = Uanis(Br1A)
Uanis(Br2) = Uanis(Br2A)
Uanis(Br3) = Uanis(Br3A)
Uanis(Br4) = Uanis(Br4A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Co2A)=Sof(Br1A)=Sof(Br2A)=Sof(Br3A)=Sof(Br4A)=1-FVAR(1)
 Sof(Co2)=Sof(Br1)=Sof(Br2)=Sof(Br3)=Sof(Br4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C63(H63A,H63B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75)
;
_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 0.39405(5) 0.74830(4) 0.37930(2) 0.02139(16) Uani 1 1 d . U . . .
P1 P 0.32323(8) 0.61244(6) 0.32144(4) 0.0238(3) Uani 1 1 d . U . . .
P2 P 0.31651(8) 0.60464(6) 0.42770(4) 0.0221(2) Uani 1 1 d . U . . .
P3 P 0.17644(8) 0.82321(6) 0.38780(4) 0.0239(3) Uani 1 1 d . U . . .
P4 P 0.33337(8) 0.89305(6) 0.32808(4) 0.0230(3) Uani 1 1 d . U . . .
P5 P 0.49922(8) 0.81123(6) 0.47403(4) 0.0223(2) Uani 1 1 d . U . . .
P6 P 0.63257(7) 0.73846(6) 0.40457(4) 0.0240(2) Uani 1 1 d . U . . .
O1 O 0.3629(2) 0.68433(16) 0.32240(10) 0.0247(7) Uani 1 1 d . U . . .
O2 O 0.3850(2) 0.66561(15) 0.42783(10) 0.0236(7) Uani 1 1 d . U . . .
O3 O 0.2399(2) 0.76099(16) 0.39011(10) 0.0277(7) Uani 1 1 d . U . . .
O4 O 0.3967(2) 0.83011(15) 0.33159(10) 0.0247(7) Uani 1 1 d . U . . .
O5 O 0.4224(2) 0.81614(15) 0.43538(10) 0.0237(7) Uani 1 1 d . U . . .
O6 O 0.5478(2) 0.73172(16) 0.37010(9) 0.0268(7) Uani 1 1 d . U . . .
C1 C 0.2397(3) 0.6000(2) 0.27208(15) 0.0234(9) Uani 1 1 d . U . . .
C2 C 0.2537(3) 0.6405(2) 0.23235(15) 0.0254(10) Uani 1 1 d . U . . .
H2 H 0.305666 0.673844 0.231991 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1916(3) 0.6321(2) 0.19338(16) 0.0284(10) Uani 1 1 d . U . . .
H3 H 0.201753 0.659398 0.166237 0.034 Uiso 1 1 calc R . . . .
C4 C 0.1148(3) 0.5843(3) 0.19368(16) 0.0304(11) Uani 1 1 d . U . . .
H4 H 0.071420 0.579579 0.167155 0.036 Uiso 1 1 calc R . . . .
C5 C 0.1016(4) 0.5437(3) 0.23254(17) 0.0371(12) Uani 1 1 d . U . . .
H5 H 0.049998 0.510034 0.232531 0.045 Uiso 1 1 calc R . . . .
C6 C 0.1633(3) 0.5516(3) 0.27188(16) 0.0335(12) Uani 1 1 d . U . . .
H6 H 0.153231 0.523693 0.298746 0.040 Uiso 1 1 calc R . . . .
C7 C 0.4210(3) 0.5497(2) 0.31920(14) 0.0253(10) Uani 1 1 d . U . . .
C8 C 0.5193(3) 0.5723(3) 0.31696(15) 0.0302(11) Uani 1 1 d . U . . .
H8 H 0.533586 0.620209 0.316207 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5961(3) 0.5250(3) 0.31581(16) 0.0335(11) Uani 1 1 d . U . . .
H9 H 0.663394 0.540464 0.314721 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5763(4) 0.4561(3) 0.31623(16) 0.0331(11) Uani 1 1 d . U . . .
H10 H 0.629878 0.424024 0.315301 0.040 Uiso 1 1 calc R . . . .
C11 C 0.4787(4) 0.4327(3) 0.31802(16) 0.0327(11) Uani 1 1 d . U . . .
H11 H 0.465442 0.384695 0.317971 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4006(3) 0.4791(3) 0.31986(15) 0.0276(10) Uani 1 1 d . U . . .
H12 H 0.333534 0.463223 0.321558 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2498(3) 0.5935(2) 0.37226(14) 0.0233(10) Uani 1 1 d . U . . .
H13A H 0.225904 0.545383 0.370056 0.028 Uiso 1 1 calc R . . . .
H13B H 0.190204 0.623819 0.371958 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3866(3) 0.5271(2) 0.43709(14) 0.0239(9) Uani 1 1 d . U . . .
C15 C 0.4904(3) 0.5305(2) 0.43473(14) 0.0231(10) Uani 1 1 d . U . . .
H15 H 0.522265 0.573566 0.429959 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5470(3) 0.4716(2) 0.43929(16) 0.0289(10) Uani 1 1 d . U . . .
H16 H 0.617941 0.473967 0.438690 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4989(3) 0.4084(3) 0.44482(15) 0.0289(10) Uani 1 1 d . U . . .
H17 H 0.537259 0.367334 0.447209 0.035 Uiso 1 1 calc R . . . .
C18 C 0.3961(3) 0.4053(3) 0.44683(15) 0.0287(11) Uani 1 1 d . U . . .
H18 H 0.364173 0.362095 0.450911 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3398(3) 0.4636(2) 0.44301(14) 0.0259(10) Uani 1 1 d . U . . .
H19 H 0.268951 0.461028 0.444380 0.031 Uiso 1 1 calc R . . . .
C20 C 0.2204(3) 0.6081(2) 0.47082(15) 0.0233(9) Uani 1 1 d . U . . .
C21 C 0.1240(3) 0.5826(3) 0.46264(17) 0.0325(11) Uani 1 1 d . U . . .
H21 H 0.106502 0.563520 0.432944 0.039 Uiso 1 1 calc R . . . .
C22 C 0.0536(3) 0.5851(3) 0.49794(17) 0.0334(11) Uani 1 1 d . U . . .
H22 H -0.012195 0.568383 0.492029 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0787(4) 0.6119(3) 0.54200(17) 0.0334(11) Uani 1 1 d . U . . .
H23 H 0.030327 0.613901 0.566004 0.040 Uiso 1 1 calc R . . . .
C24 C 0.1747(3) 0.6355(3) 0.55016(16) 0.0339(11) Uani 1 1 d . U . . .
H24 H 0.192749 0.652783 0.580279 0.041 Uiso 1 1 calc R . . . .
C25 C 0.2451(3) 0.6343(3) 0.51527(15) 0.0284(11) Uani 1 1 d . U . . .
H25 H 0.310646 0.651345 0.521442 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0812(3) 0.8129(2) 0.34306(14) 0.0248(10) Uani 1 1 d . U . . .
C27 C 0.0767(3) 0.7500(3) 0.32016(16) 0.0348(11) Uani 1 1 d . U . . .
H27 H 0.122847 0.714563 0.328268 0.042 Uiso 1 1 calc R . . . .
C28 C 0.0047(4) 0.7388(3) 0.28538(16) 0.0386(12) Uani 1 1 d . U . . .
H28 H 0.001785 0.695771 0.269594 0.046 Uiso 1 1 calc R . . . .
C29 C -0.0621(3) 0.7898(3) 0.27377(17) 0.0386(12) Uani 1 1 d . U . . .
H29 H -0.111754 0.781778 0.250218 0.046 Uiso 1 1 calc R . . . .
C30 C -0.0574(4) 0.8522(3) 0.29604(18) 0.0449(14) Uani 1 1 d . U . . .
H30 H -0.103422 0.887551 0.287694 0.054 Uiso 1 1 calc R . . . .
C31 C 0.0149(4) 0.8640(3) 0.33096(18) 0.0394(13) Uani 1 1 d . U . . .
H31 H 0.018217 0.907348 0.346312 0.047 Uiso 1 1 calc R . . . .
C32 C 0.1179(3) 0.8406(2) 0.44317(15) 0.0248(10) Uani 1 1 d . U . . .
C33 C 0.1078(3) 0.9064(3) 0.46115(16) 0.0305(11) Uani 1 1 d . U . . .
H33 H 0.126868 0.945093 0.443000 0.037 Uiso 1 1 calc R . . . .
C34 C 0.0695(3) 0.9159(3) 0.50627(17) 0.0361(12) Uani 1 1 d . U . . .
H34 H 0.064813 0.960856 0.519143 0.043 Uiso 1 1 calc R . . . .
C35 C 0.0387(4) 0.8599(3) 0.53169(17) 0.0390(12) Uani 1 1 d . U . . .
H35 H 0.011796 0.866389 0.561999 0.047 Uiso 1 1 calc R . . . .
C36 C 0.0464(4) 0.7952(3) 0.51383(18) 0.0404(12) Uani 1 1 d . U . . .
H36 H 0.024625 0.757037 0.531815 0.048 Uiso 1 1 calc R . . . .
C37 C 0.0858(3) 0.7842(3) 0.46934(18) 0.0375(12) Uani 1 1 d . U . . .
H37 H 0.090734 0.738854 0.457058 0.045 Uiso 1 1 calc R . . . .
C38 C 0.2484(3) 0.8999(2) 0.37609(14) 0.0222(9) Uani 1 1 d . U . . .
H38A H 0.201455 0.938220 0.369486 0.027 Uiso 1 1 calc R . . . .
H38B H 0.287261 0.912018 0.404755 0.027 Uiso 1 1 calc R . . . .
C39 C 0.2589(3) 0.8943(2) 0.27575(15) 0.0235(9) Uani 1 1 d . U . . .
C40 C 0.2431(3) 0.8332(3) 0.25141(16) 0.0277(10) Uani 1 1 d . U . . .
H40 H 0.275154 0.792087 0.261606 0.033 Uiso 1 1 calc R . . . .
C41 C 0.1805(3) 0.8323(3) 0.21228(17) 0.0345(12) Uani 1 1 d . U . . .
H41 H 0.170096 0.790335 0.195797 0.041 Uiso 1 1 calc R . . . .
C42 C 0.1333(3) 0.8908(3) 0.19695(16) 0.0337(11) Uani 1 1 d . U . . .
H42 H 0.091032 0.889520 0.169862 0.040 Uiso 1 1 calc R . . . .
C43 C 0.1475(3) 0.9518(3) 0.22111(16) 0.0321(11) Uani 1 1 d . U . . .
H43 H 0.114335 0.992400 0.210772 0.039 Uiso 1 1 calc R . . . .
C44 C 0.2104(3) 0.9540(3) 0.26065(16) 0.0290(10) Uani 1 1 d . U . . .
H44 H 0.220107 0.995960 0.277169 0.035 Uiso 1 1 calc R . . . .
C45 C 0.4040(3) 0.9713(2) 0.32852(15) 0.0246(10) Uani 1 1 d . U . . .
C46 C 0.4945(3) 0.9713(3) 0.30439(15) 0.0272(10) Uani 1 1 d . U . . .
H46 H 0.517822 0.930101 0.290288 0.033 Uiso 1 1 calc R . . . .
C47 C 0.5498(3) 1.0312(3) 0.30111(16) 0.0319(11) Uani 1 1 d . U . . .
H47 H 0.611296 1.031317 0.284910 0.038 Uiso 1 1 calc R . . . .
C48 C 0.5147(3) 1.0916(3) 0.32172(17) 0.0341(11) Uani 1 1 d . U . . .
H48 H 0.552266 1.132917 0.319370 0.041 Uiso 1 1 calc R . . . .
C49 C 0.4258(4) 1.0913(3) 0.34546(18) 0.0376(12) Uani 1 1 d . U . . .
H49 H 0.402330 1.132501 0.359412 0.045 Uiso 1 1 calc R . . . .
C50 C 0.3708(3) 1.0317(2) 0.34912(17) 0.0306(11) Uani 1 1 d . U . . .
H50 H 0.309892 1.031948 0.365793 0.037 Uiso 1 1 calc R . . . .
C51 C 0.4450(3) 0.7915(2) 0.52994(15) 0.0233(9) Uani 1 1 d . U . . .
C52 C 0.5039(3) 0.7703(2) 0.56846(14) 0.0245(10) Uani 1 1 d . U . . .
H52 H 0.574401 0.766309 0.565610 0.029 Uiso 1 1 calc R . . . .
C53 C 0.4589(3) 0.7552(2) 0.61069(14) 0.0279(10) Uani 1 1 d . U . . .
H53 H 0.498535 0.739391 0.636465 0.033 Uiso 1 1 calc R . . . .
C54 C 0.3571(3) 0.7628(3) 0.61557(16) 0.0314(11) Uani 1 1 d . U . . .
H54 H 0.327127 0.753354 0.644844 0.038 Uiso 1 1 calc R . . . .
C55 C 0.2984(3) 0.7842(3) 0.57781(16) 0.0313(11) Uani 1 1 d . U . . .
H55 H 0.228218 0.789154 0.581088 0.038 Uiso 1 1 calc R . . . .
C56 C 0.3429(3) 0.7985(2) 0.53496(16) 0.0284(10) Uani 1 1 d . U . . .
H56 H 0.302632 0.813061 0.509062 0.034 Uiso 1 1 calc R . . . .
C57 C 0.5667(3) 0.8910(2) 0.47960(15) 0.0249(9) Uani 1 1 d . U . . .
C58 C 0.6379(3) 0.9018(3) 0.51500(15) 0.0298(11) Uani 1 1 d . U . . .
H58 H 0.651768 0.866485 0.537234 0.036 Uiso 1 1 calc R . . . .
C59 C 0.6882(4) 0.9635(3) 0.51781(17) 0.0343(11) Uani 1 1 d . U . . .
H59 H 0.737747 0.970349 0.541616 0.041 Uiso 1 1 calc R . . . .
C60 C 0.6671(3) 1.0154(3) 0.48631(18) 0.0332(11) Uani 1 1 d . U . . .
H60 H 0.701256 1.058197 0.488676 0.040 Uiso 1 1 calc R . . . .
C61 C 0.5971(4) 1.0053(3) 0.45166(18) 0.0348(12) Uani 1 1 d . U . . .
H61 H 0.582895 1.041122 0.429901 0.042 Uiso 1 1 calc R . . . .
C62 C 0.5463(3) 0.9431(2) 0.44786(17) 0.0292(11) Uani 1 1 d . U . . .
H62 H 0.497773 0.936484 0.423587 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5878(3) 0.7417(2) 0.46386(14) 0.0228(9) Uani 1 1 d . U . . .
H63A H 0.645707 0.747234 0.485597 0.027 Uiso 1 1 calc R . . . .
H63B H 0.555250 0.697288 0.471236 0.027 Uiso 1 1 calc R . . . .
C64 C 0.7052(3) 0.8148(2) 0.39597(15) 0.0259(10) Uani 1 1 d . U . . .
C65 C 0.6796(3) 0.8612(3) 0.36052(17) 0.0357(12) Uani 1 1 d . U . . .
H65 H 0.625403 0.851700 0.339571 0.043 Uiso 1 1 calc R . . . .
C66 C 0.7337(4) 0.9207(3) 0.3563(2) 0.0523(15) Uani 1 1 d . U . . .
H66 H 0.717328 0.952214 0.331902 0.063 Uiso 1 1 calc R . . . .
C67 C 0.8103(4) 0.9351(3) 0.3864(2) 0.0449(13) Uani 1 1 d . U . . .
H67 H 0.845721 0.977170 0.383090 0.054 Uiso 1 1 calc R . . . .
C68 C 0.8379(4) 0.8902(3) 0.42158(19) 0.0404(12) Uani 1 1 d . U . . .
H68 H 0.891641 0.900915 0.442498 0.048 Uiso 1 1 calc R . . . .
C69 C 0.7857(3) 0.8291(3) 0.42591(17) 0.0333(11) Uani 1 1 d . U . . .
H69 H 0.804904 0.796794 0.449382 0.040 Uiso 1 1 calc R . . . .
C70 C 0.7200(3) 0.6682(2) 0.40171(15) 0.0256(10) Uani 1 1 d . U . . .
C71 C 0.7833(4) 0.6657(3) 0.36257(18) 0.0370(12) Uani 1 1 d . U . . .
H71 H 0.779082 0.700420 0.339199 0.044 Uiso 1 1 calc R . . . .
C72 C 0.8510(4) 0.6129(3) 0.35831(19) 0.0416(13) Uani 1 1 d . U . . .
H72 H 0.893168 0.611235 0.331849 0.050 Uiso 1 1 calc R . . . .
C73 C 0.8582(4) 0.5624(3) 0.39201(19) 0.0386(12) Uani 1 1 d . U . . .
H73 H 0.904996 0.526063 0.388589 0.046 Uiso 1 1 calc R . . . .
C74 C 0.7975(3) 0.5644(3) 0.43100(17) 0.0329(11) Uani 1 1 d . U . . .
H74 H 0.802657 0.529624 0.454336 0.039 Uiso 1 1 calc R . . . .
C75 C 0.7295(3) 0.6173(2) 0.43551(16) 0.0289(10) Uani 1 1 d . U . . .
H75 H 0.688407 0.618795 0.462331 0.035 Uiso 1 1 calc R . . . .
Co2 Co -0.1592(2) 0.70215(14) 0.62830(6) 0.0275(4) Uani 0.754(5) 1 d D U P A 1
Br1 Br -0.0059(3) 0.7641(3) 0.6439(2) 0.0328(5) Uani 0.754(5) 1 d D U P A 1
Br2 Br -0.20713(10) 0.74252(13) 0.55121(5) 0.0439(5) Uani 0.754(5) 1 d D U P A
1
Br3 Br -0.1222(3) 0.58040(16) 0.63182(14) 0.0310(3) Uani 0.754(5) 1 d D U P A 1
Br4 Br -0.28832(15) 0.73000(14) 0.68399(7) 0.0417(3) Uani 0.754(5) 1 d D U P A
1
Co2A Co -0.1519(6) 0.6898(5) 0.62331(17) 0.0275(4) Uani 0.246(5) 1 d D U P A 2
Br1A Br -0.0054(10) 0.7566(10) 0.6431(6) 0.0328(5) Uani 0.246(5) 1 d D U P A 2
Br2A Br -0.1882(3) 0.7144(3) 0.54200(15) 0.0439(5) Uani 0.246(5) 1 d D U P A 2
Br3A Br -0.1118(9) 0.5698(5) 0.6339(5) 0.0310(3) Uani 0.246(5) 1 d D U P A 2
Br4A Br -0.2883(5) 0.7273(5) 0.67156(19) 0.0417(3) Uani 0.246(5) 1 d D U P A 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 O1 2.081(3) . ?
Co1 O2 2.125(3) . ?
Co1 O3 2.103(3) . ?
Co1 O4 2.093(3) . ?
Co1 O5 2.102(3) . ?
Co1 O6 2.102(3) . ?
P1 O1 1.494(3) . ?
P1 C1 1.799(4) . ?
P1 C7 1.789(5) . ?
P1 C13 1.802(4) . ?
P2 O2 1.497(3) . ?
P2 C13 1.816(4) . ?
P2 C14 1.792(5) . ?
P2 C20 1.795(4) . ?
P3 O3 1.478(3) . ?
P3 C26 1.799(4) . ?
P3 C32 1.806(5) . ?
P3 C38 1.808(4) . ?
P4 O4 1.490(3) . ?
P4 C38 1.798(4) . ?
P4 C39 1.781(4) . ?
P4 C45 1.790(5) . ?
P5 O5 1.497(3) . ?
P5 C51 1.804(4) . ?
P5 C57 1.799(5) . ?
P5 C63 1.823(4) . ?
P6 O6 1.494(3) . ?
P6 C63 1.804(4) . ?
P6 C64 1.792(5) . ?
P6 C70 1.800(5) . ?
C1 C2 1.395(6) . ?
C1 C6 1.388(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 C12 1.399(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.392(6) . ?
C14 C19 1.394(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(6) . ?
C20 C25 1.401(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(7) . ?
C26 C31 1.371(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(7) . ?
C32 C37 1.398(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.360(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.389(6) . ?
C39 C44 1.393(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(6) . ?
C45 C50 1.389(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(6) . ?
C51 C56 1.382(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(6) . ?
C57 C62 1.383(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.378(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.365(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(7) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.392(7) . ?
C64 C69 1.391(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.369(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.354(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.412(7) . ?
C70 C75 1.387(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.374(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(7) . ?
C75 H75 0.9500 . ?
Co2 Br1 2.4119(16) . ?
Co2 Br2 2.4116(15) . ?
Co2 Br3 2.4184(16) . ?
Co2 Br4 2.4258(15) . ?
Co2A Br1A 2.410(4) . ?
Co2A Br2A 2.410(4) . ?
Co2A Br3A 2.411(4) . ?
Co2A Br4A 2.415(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
O1 Co1 O2 92.51(11) . . ?
O1 Co1 O3 89.99(11) . . ?
O1 Co1 O4 87.22(12) . . ?
O1 Co1 O5 177.69(12) . . ?
O1 Co1 O6 89.72(11) . . ?
O3 Co1 O2 85.80(11) . . ?
O4 Co1 O2 177.69(11) . . ?
O4 Co1 O3 91.90(12) . . ?
O4 Co1 O5 90.81(12) . . ?
O4 Co1 O6 90.47(12) . . ?
O5 Co1 O2 89.42(11) . . ?
O5 Co1 O3 88.87(11) . . ?
O6 Co1 O2 91.82(11) . . ?
O6 Co1 O3 177.59(13) . . ?
O6 Co1 O5 91.50(11) . . ?
O1 P1 C1 110.80(19) . . ?
O1 P1 C7 112.21(19) . . ?
O1 P1 C13 111.9(2) . . ?
C1 P1 C13 105.2(2) . . ?
C7 P1 C1 109.0(2) . . ?
C7 P1 C13 107.4(2) . . ?
O2 P2 C13 112.82(19) . . ?
O2 P2 C14 110.27(18) . . ?
O2 P2 C20 114.42(19) . . ?
C14 P2 C13 106.2(2) . . ?
C14 P2 C20 107.9(2) . . ?
C20 P2 C13 104.71(19) . . ?
O3 P3 C26 109.9(2) . . ?
O3 P3 C32 111.75(19) . . ?
O3 P3 C38 112.05(19) . . ?
C26 P3 C32 109.2(2) . . ?
C26 P3 C38 109.5(2) . . ?
C32 P3 C38 104.3(2) . . ?
O4 P4 C38 112.01(19) . . ?
O4 P4 C39 112.13(19) . . ?
O4 P4 C45 113.42(19) . . ?
C39 P4 C38 106.60(19) . . ?
C39 P4 C45 106.4(2) . . ?
C45 P4 C38 105.8(2) . . ?
O5 P5 C51 112.57(18) . . ?
O5 P5 C57 110.32(19) . . ?
O5 P5 C63 111.69(18) . . ?
C51 P5 C63 104.8(2) . . ?
C57 P5 C51 108.2(2) . . ?
C57 P5 C63 109.0(2) . . ?
O6 P6 C63 111.13(17) . . ?
O6 P6 C64 112.90(19) . . ?
O6 P6 C70 112.97(19) . . ?
C64 P6 C63 106.8(2) . . ?
C64 P6 C70 105.5(2) . . ?
C70 P6 C63 107.1(2) . . ?
P1 O1 Co1 129.72(18) . . ?
P2 O2 Co1 129.63(16) . . ?
P3 O3 Co1 130.74(19) . . ?
P4 O4 Co1 130.65(18) . . ?
P5 O5 Co1 129.30(18) . . ?
P6 O6 Co1 129.59(17) . . ?
C2 C1 P1 118.1(3) . . ?
C6 C1 P1 122.8(3) . . ?
C6 C1 C2 119.2(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.3(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 118.6(4) . . ?
C8 C7 C12 119.8(4) . . ?
C12 C7 P1 121.6(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
P1 C13 P2 114.2(2) . . ?
P1 C13 H13A 108.7 . . ?
P1 C13 H13B 108.7 . . ?
P2 C13 H13A 108.7 . . ?
P2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 P2 118.2(4) . . ?
C15 C14 C19 119.9(4) . . ?
C19 C14 P2 121.8(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P2 122.8(3) . . ?
C21 C20 C25 119.0(4) . . ?
C25 C20 P2 118.2(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(4) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P3 117.2(3) . . ?
C31 C26 P3 123.1(4) . . ?
C31 C26 C27 119.8(4) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.9(5) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 P3 122.9(4) . . ?
C33 C32 C37 119.6(4) . . ?
C37 C32 P3 117.5(4) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(5) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 119.2(5) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
P3 C38 H38A 108.5 . . ?
P3 C38 H38B 108.5 . . ?
P4 C38 P3 115.1(2) . . ?
P4 C38 H38A 108.5 . . ?
P4 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 P4 119.1(3) . . ?
C40 C39 C44 119.3(4) . . ?
C44 C39 P4 121.4(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(5) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 119.7(5) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 P4 117.1(4) . . ?
C50 C45 P4 123.3(3) . . ?
C50 C45 C46 119.5(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.7(4) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.3(5) . . ?
C49 C50 H50 119.9 . . ?
C52 C51 P5 121.7(3) . . ?
C56 C51 P5 118.9(3) . . ?
C56 C51 C52 119.4(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.4(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 P5 122.0(4) . . ?
C62 C57 P5 118.7(3) . . ?
C62 C57 C58 119.3(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.1(4) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(5) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(5) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C61 119.7(4) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
P5 C63 H63A 108.8 . . ?
P5 C63 H63B 108.8 . . ?
P6 C63 P5 113.6(2) . . ?
P6 C63 H63A 108.8 . . ?
P6 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C65 C64 P6 120.5(3) . . ?
C69 C64 P6 119.8(4) . . ?
C69 C64 C65 119.7(4) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119.1(4) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(5) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.4(5) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.7 . . ?
C67 C68 C69 118.7(5) . . ?
C69 C68 H68 120.7 . . ?
C64 C69 H69 119.9 . . ?
C68 C69 C64 120.2(5) . . ?
C68 C69 H69 119.9 . . ?
C71 C70 P6 117.4(4) . . ?
C75 C70 P6 124.2(4) . . ?
C75 C70 C71 118.3(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.6(5) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.4(5) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.3(5) . . ?
C75 C74 H74 120.3 . . ?
C70 C75 H75 119.3 . . ?
C74 C75 C70 121.4(5) . . ?
C74 C75 H75 119.3 . . ?
Br1 Co2 Br3 107.90(14) . . ?
Br1 Co2 Br4 112.31(15) . . ?
Br2 Co2 Br1 102.62(15) . . ?
Br2 Co2 Br3 114.02(11) . . ?
Br2 Co2 Br4 110.09(8) . . ?
Br3 Co2 Br4 109.77(12) . . ?
Br1A Co2A Br3A 108.3(5) . . ?
Br1A Co2A Br4A 108.8(5) . . ?
Br2A Co2A Br1A 105.6(5) . . ?
Br2A Co2A Br3A 110.7(4) . . ?
Br2A Co2A Br4A 110.3(3) . . ?
Br3A Co2A Br4A 112.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 179.3(3) . . . . ?
P1 C1 C6 C5 -179.3(4) . . . . ?
P1 C7 C8 C9 179.2(3) . . . . ?
P1 C7 C12 C11 179.9(3) . . . . ?
P2 C14 C15 C16 -176.6(3) . . . . ?
P2 C14 C19 C18 175.5(3) . . . . ?
P2 C20 C21 C22 178.2(4) . . . . ?
P2 C20 C25 C24 -177.4(4) . . . . ?
P3 C26 C27 C28 179.8(4) . . . . ?
P3 C26 C31 C30 -179.7(4) . . . . ?
P3 C32 C33 C34 -174.5(3) . . . . ?
P3 C32 C37 C36 175.7(3) . . . . ?
P4 C39 C40 C41 176.1(4) . . . . ?
P4 C39 C44 C43 -175.9(3) . . . . ?
P4 C45 C46 C47 176.3(3) . . . . ?
P4 C45 C50 C49 -175.6(4) . . . . ?
P5 C51 C52 C53 -179.5(4) . . . . ?
P5 C51 C56 C55 -179.5(4) . . . . ?
P5 C57 C58 C59 179.7(4) . . . . ?
P5 C57 C62 C61 179.6(4) . . . . ?
P6 C64 C65 C66 176.9(4) . . . . ?
P6 C64 C69 C68 -175.5(4) . . . . ?
P6 C70 C71 C72 -179.4(4) . . . . ?
P6 C70 C75 C74 179.3(3) . . . . ?
O1 P1 C1 C2 27.5(4) . . . . ?
O1 P1 C1 C6 -153.3(4) . . . . ?
O1 P1 C7 C8 -2.2(4) . . . . ?
O1 P1 C7 C12 177.5(3) . . . . ?
O1 P1 C13 P2 -57.9(3) . . . . ?
O2 P2 C13 P1 38.3(3) . . . . ?
O2 P2 C14 C15 -11.2(4) . . . . ?
O2 P2 C14 C19 173.8(3) . . . . ?
O2 P2 C20 C21 144.1(4) . . . . ?
O2 P2 C20 C25 -39.4(4) . . . . ?
O3 P3 C26 C27 3.7(4) . . . . ?
O3 P3 C26 C31 -176.0(4) . . . . ?
O3 P3 C32 C33 139.9(3) . . . . ?
O3 P3 C32 C37 -37.3(4) . . . . ?
O3 P3 C38 P4 48.6(3) . . . . ?
O4 P4 C38 P3 -49.6(3) . . . . ?
O4 P4 C39 C40 18.3(4) . . . . ?
O4 P4 C39 C44 -166.5(3) . . . . ?
O4 P4 C45 C46 38.1(4) . . . . ?
O4 P4 C45 C50 -145.5(4) . . . . ?
O5 P5 C51 C52 166.2(3) . . . . ?
O5 P5 C51 C56 -14.6(4) . . . . ?
O5 P5 C57 C58 175.6(4) . . . . ?
O5 P5 C57 C62 -3.8(4) . . . . ?
O5 P5 C63 P6 45.0(3) . . . . ?
O6 P6 C63 P5 -57.2(3) . . . . ?
O6 P6 C64 C65 0.9(5) . . . . ?
O6 P6 C64 C69 178.8(4) . . . . ?
O6 P6 C70 C71 72.5(4) . . . . ?
O6 P6 C70 C75 -108.0(4) . . . . ?
C1 P1 O1 Co1 143.4(2) . . . . ?
C1 P1 C7 C8 120.9(4) . . . . ?
C1 P1 C7 C12 -59.3(4) . . . . ?
C1 P1 C13 P2 -178.4(2) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C7 P1 O1 Co1 -94.5(3) . . . . ?
C7 P1 C1 C2 -96.5(4) . . . . ?
C7 P1 C1 C6 82.8(4) . . . . ?
C7 P1 C13 P2 65.6(3) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C7 0.9(7) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
C13 P1 O1 Co1 26.3(3) . . . . ?
C13 P1 C1 C2 148.6(4) . . . . ?
C13 P1 C1 C6 -32.1(5) . . . . ?
C13 P1 C7 C8 -125.6(4) . . . . ?
C13 P1 C7 C12 54.1(4) . . . . ?
C13 P2 O2 Co1 12.7(3) . . . . ?
C13 P2 C14 C15 111.3(3) . . . . ?
C13 P2 C14 C19 -63.7(4) . . . . ?
C13 P2 C20 C21 20.0(5) . . . . ?
C13 P2 C20 C25 -163.4(4) . . . . ?
C14 P2 O2 Co1 131.3(2) . . . . ?
C14 P2 C13 P1 -82.6(3) . . . . ?
C14 P2 C20 C21 -92.8(4) . . . . ?
C14 P2 C20 C25 83.8(4) . . . . ?
C14 C15 C16 C17 2.0(6) . . . . ?
C15 C14 C19 C18 0.5(6) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 C14 -0.1(6) . . . . ?
C19 C14 C15 C16 -1.5(6) . . . . ?
C20 P2 O2 Co1 -106.8(2) . . . . ?
C20 P2 C13 P1 163.4(2) . . . . ?
C20 P2 C14 C15 -136.8(3) . . . . ?
C20 P2 C14 C19 48.1(4) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C21 C20 C25 C24 -0.7(7) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
C22 C23 C24 C25 1.5(8) . . . . ?
C23 C24 C25 C20 -0.9(7) . . . . ?
C25 C20 C21 C22 1.7(7) . . . . ?
C26 P3 O3 Co1 119.0(2) . . . . ?
C26 P3 C32 C33 -98.3(4) . . . . ?
C26 P3 C32 C37 84.5(4) . . . . ?
C26 P3 C38 P4 -73.6(3) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C26 C31 C30 0.7(8) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C31 C26 C27 C28 -0.5(7) . . . . ?
C32 P3 O3 Co1 -119.6(2) . . . . ?
C32 P3 C26 C27 -119.2(4) . . . . ?
C32 P3 C26 C31 61.1(5) . . . . ?
C32 P3 C38 P4 169.6(2) . . . . ?
C32 C33 C34 C35 -2.4(7) . . . . ?
C33 C32 C37 C36 -1.6(6) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C34 C35 C36 C37 0.1(7) . . . . ?
C35 C36 C37 C32 0.2(7) . . . . ?
C37 C32 C33 C34 2.7(6) . . . . ?
C38 P3 O3 Co1 -3.0(3) . . . . ?
C38 P3 C26 C27 127.1(4) . . . . ?
C38 P3 C26 C31 -52.5(5) . . . . ?
C38 P3 C32 C33 18.6(4) . . . . ?
C38 P3 C32 C37 -158.6(3) . . . . ?
C38 P4 O4 Co1 5.0(3) . . . . ?
C38 P4 C39 C40 -104.7(4) . . . . ?
C38 P4 C39 C44 70.6(4) . . . . ?
C38 P4 C45 C46 161.3(3) . . . . ?
C38 P4 C45 C50 -22.4(4) . . . . ?
C39 P4 O4 Co1 -114.8(2) . . . . ?
C39 P4 C38 P3 73.4(3) . . . . ?
C39 P4 C45 C46 -85.6(4) . . . . ?
C39 P4 C45 C50 90.7(4) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C40 C39 C44 C43 -0.6(7) . . . . ?
C40 C41 C42 C43 -0.6(7) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C42 C43 C44 C39 -0.1(7) . . . . ?
C44 C39 C40 C41 0.7(7) . . . . ?
C45 P4 O4 Co1 124.7(2) . . . . ?
C45 P4 C38 P3 -173.6(2) . . . . ?
C45 P4 C39 C40 142.8(4) . . . . ?
C45 P4 C39 C44 -41.9(4) . . . . ?
C45 C46 C47 C48 -0.3(6) . . . . ?
C46 C45 C50 C49 0.6(6) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C47 C48 C49 C50 0.0(7) . . . . ?
C48 C49 C50 C45 -0.5(7) . . . . ?
C50 C45 C46 C47 -0.2(6) . . . . ?
C51 P5 O5 Co1 -108.5(2) . . . . ?
C51 P5 C57 C58 52.1(4) . . . . ?
C51 P5 C57 C62 -127.4(4) . . . . ?
C51 P5 C63 P6 167.1(2) . . . . ?
C51 C52 C53 C54 -2.0(7) . . . . ?
C52 C51 C56 C55 -0.3(7) . . . . ?
C52 C53 C54 C55 1.5(7) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C54 C55 C56 C51 -0.1(7) . . . . ?
C56 C51 C52 C53 1.4(7) . . . . ?
C57 P5 O5 Co1 130.5(2) . . . . ?
C57 P5 C51 C52 -71.6(4) . . . . ?
C57 P5 C51 C56 107.6(4) . . . . ?
C57 P5 C63 P6 -77.2(3) . . . . ?
C57 C58 C59 C60 1.3(7) . . . . ?
C58 C57 C62 C61 0.2(7) . . . . ?
C58 C59 C60 C61 -1.0(8) . . . . ?
C59 C60 C61 C62 0.3(8) . . . . ?
C60 C61 C62 C57 0.2(8) . . . . ?
C62 C57 C58 C59 -0.9(7) . . . . ?
C63 P5 O5 Co1 9.1(3) . . . . ?
C63 P5 C51 C52 44.6(4) . . . . ?
C63 P5 C51 C56 -136.2(4) . . . . ?
C63 P5 C57 C58 -61.4(4) . . . . ?
C63 P5 C57 C62 119.2(4) . . . . ?
C63 P6 O6 Co1 15.6(3) . . . . ?
C63 P6 C64 C65 -121.5(4) . . . . ?
C63 P6 C64 C69 56.4(4) . . . . ?
C63 P6 C70 C71 -164.8(3) . . . . ?
C63 P6 C70 C75 14.7(4) . . . . ?
C64 P6 O6 Co1 -104.3(3) . . . . ?
C64 P6 C63 P5 66.3(3) . . . . ?
C64 P6 C70 C71 -51.3(4) . . . . ?
C64 P6 C70 C75 128.2(4) . . . . ?
C64 C65 C66 C67 -0.9(9) . . . . ?
C65 C64 C69 C68 2.4(7) . . . . ?
C65 C66 C67 C68 1.3(9) . . . . ?
C66 C67 C68 C69 0.1(8) . . . . ?
C67 C68 C69 C64 -1.9(8) . . . . ?
C69 C64 C65 C66 -0.9(7) . . . . ?
C70 P6 O6 Co1 136.1(2) . . . . ?
C70 P6 C63 P5 178.9(2) . . . . ?
C70 P6 C64 C65 124.8(4) . . . . ?
C70 P6 C64 C69 -57.4(4) . . . . ?
C70 C71 C72 C73 -0.3(8) . . . . ?
C71 C70 C75 C74 -1.2(6) . . . . ?
C71 C72 C73 C74 -0.4(8) . . . . ?
C72 C73 C74 C75 0.3(7) . . . . ?
C73 C74 C75 C70 0.6(7) . . . . ?
C75 C70 C71 C72 1.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.269 0.179 0.293 163.8 34.6 ?
2 -0.269 -0.179 0.707 163.8 29.2 ?
3 0.269 0.321 0.793 163.8 31.1 ?
4 -0.269 0.679 0.207 163.8 32.6 ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
