# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_0424a-1
_database_code_depnum_ccdc_archive 'CCDC 1967159'
loop_
_audit_author_name
_audit_author_address
'Seji Kim'
;KAIST
South Korea
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H37 Br2 Co P3'
_chemical_formula_sum            'C24 H37 Br2 Co P3'
_chemical_formula_weight         637.18

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.0652(4)
_cell_length_b                   12.7075(4)
_cell_length_c                   16.5936(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.7691(17)
_cell_angle_gamma                90
_cell_volume                     2686.84(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    63468
_cell_measurement_theta_min      2.038
_cell_measurement_theta_max      30.147

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   0.520
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    3.802
_shelx_estimated_absorpt_T_min   0.312
_shelx_estimated_absorpt_T_max   0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63468
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         30.147
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7575
_reflns_number_gt                5047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+3.3927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7575
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
Br1 Br 0.35346(3) 0.49864(3) 0.21130(2) 0.03218(11) Uani 1 1 d . . . . .
Co1 Co 0.25507(3) 0.61491(3) 0.27685(3) 0.02213(12) Uani 1 1 d . . . . .
P3 P 0.12188(7) 0.50362(6) 0.27878(6) 0.02268(18) Uani 1 1 d . . . . .
P1 P 0.23232(7) 0.66627(7) 0.39481(6) 0.0264(2) Uani 1 1 d . . . . .
P2 P 0.38623(7) 0.73092(7) 0.29942(5) 0.02255(19) Uani 1 1 d . . . . .
C1 C 0.2813(3) 0.8011(3) 0.4163(2) 0.0249(7) Uani 1 1 d . . . . .
C2 C 0.3542(3) 0.8307(3) 0.3696(2) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.2593(3) 0.8685(3) 0.4765(2) 0.0308(8) Uani 1 1 d . . . . .
H6 H 0.2131 0.8468 0.5103 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3054(3) 0.9680(3) 0.4869(2) 0.0337(8) Uani 1 1 d . . . . .
H5 H 0.2894 1.0149 0.5269 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4006(3) 0.9301(3) 0.3818(2) 0.0310(8) Uani 1 1 d . . . . .
H3 H 0.4502 0.9510 0.3508 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0966(3) 0.6437(3) 0.4025(2) 0.0271(7) Uani 1 1 d . . . . .
C8 C 0.0485(3) 0.5608(3) 0.3509(2) 0.0259(7) Uani 1 1 d . . . . .
C9 C -0.0493(3) 0.5239(3) 0.3593(3) 0.0337(8) Uani 1 1 d . . . . .
H9 H -0.0810 0.4659 0.3271 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0532(3) 0.6540(3) 0.4639(3) 0.0407(10) Uani 1 1 d . . . . .
H11 H -0.0886 0.6864 0.5016 0.049 Uiso 1 1 calc R U . . .
C10 C -0.1005(3) 0.5718(3) 0.4147(3) 0.0400(10) Uani 1 1 d . . . . .
H10 H -0.1681 0.5480 0.4188 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0457(3) 0.6894(3) 0.4587(3) 0.0354(9) Uani 1 1 d . . . . .
H12 H 0.0785 0.7448 0.4935 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5112(3) 0.6708(3) 0.3570(2) 0.0261(7) Uani 1 1 d . . . . .
H13 H 0.5344 0.6211 0.3178 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6023(3) 0.7479(3) 0.3860(3) 0.0378(9) Uani 1 1 d . . . . .
H14A H 0.5848 0.7962 0.4270 0.057 Uiso 1 1 calc R U . . .
H14B H 0.6144 0.7882 0.3386 0.057 Uiso 1 1 calc R U . . .
H14C H 0.6660 0.7085 0.4109 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4302(3) 0.8070(3) 0.2176(2) 0.0294(8) Uani 1 1 d . . . . .
H16 H 0.4889 0.8531 0.2468 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4946(3) 0.6045(3) 0.4296(2) 0.0312(8) Uani 1 1 d . . . . .
H15A H 0.5603 0.5690 0.4552 0.047 Uiso 1 1 calc R U . . .
H15B H 0.4400 0.5518 0.4098 0.047 Uiso 1 1 calc R U . . .
H15C H 0.4727 0.6500 0.4703 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4761(4) 0.7372(3) 0.1594(3) 0.0421(10) Uani 1 1 d . . . . .
H18A H 0.4205 0.6932 0.1268 0.063 Uiso 1 1 calc R U . . .
H18B H 0.5310 0.6922 0.1919 0.063 Uiso 1 1 calc R U . . .
H18C H 0.5064 0.7815 0.1223 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3474(3) 0.8806(3) 0.1680(3) 0.0444(10) Uani 1 1 d . . . . .
H17A H 0.3809 0.9305 0.1370 0.067 Uiso 1 1 calc R U . . .
H17B H 0.3129 0.9192 0.2058 0.067 Uiso 1 1 calc R U . . .
H17C H 0.2950 0.8392 0.1295 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1551(3) 0.3710(3) 0.3255(2) 0.0260(7) Uani 1 1 d . . . . .
H19 H 0.0916 0.3448 0.3437 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2432(3) 0.3795(3) 0.4026(2) 0.0338(8) Uani 1 1 d . . . . .
H20A H 0.2563 0.3101 0.4287 0.051 Uiso 1 1 calc R U . . .
H20B H 0.2228 0.4291 0.4414 0.051 Uiso 1 1 calc R U . . .
H20C H 0.3071 0.4046 0.3871 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0771(3) 0.4593(3) 0.1098(2) 0.0410(10) Uani 1 1 d . . . . .
H23A H 0.0259 0.4349 0.0610 0.062 Uiso 1 1 calc R U . . .
H23B H 0.1340 0.4078 0.1243 0.062 Uiso 1 1 calc R U . . .
H23C H 0.1059 0.5273 0.0978 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0230(3) 0.4717(3) 0.1824(2) 0.0329(8) Uani 1 1 d . . . . .
H22 H -0.0076 0.4017 0.1912 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1824(3) 0.2888(3) 0.2659(3) 0.0357(9) Uani 1 1 d . . . . .
H21A H 0.2398 0.3152 0.2422 0.054 Uiso 1 1 calc R U . . .
H21B H 0.1206 0.2754 0.2215 0.054 Uiso 1 1 calc R U . . .
H21C H 0.2042 0.2233 0.2960 0.054 Uiso 1 1 calc R U . . .
C24 C -0.0689(3) 0.5494(3) 0.1594(3) 0.0437(10) Uani 1 1 d . . . . .
H24A H -0.0416 0.6207 0.1560 0.066 Uiso 1 1 calc R U . . .
H24B H -0.1106 0.5473 0.2017 0.066 Uiso 1 1 calc R U . . .
H24C H -0.1131 0.5297 0.1058 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3740(3) 0.9982(3) 0.4391(3) 0.0347(9) Uani 1 1 d . . . . .
H4 H 0.4037 1.0668 0.4456 0.042 Uiso 1 1 calc R U . . .
Br2A Br 0.13065(3) 0.74558(3) 0.19860(4) 0.03310(19) Uani 0.946(2) 1 d . . P A
1
Br2B Br 0.1311(6) 0.7232(6) 0.1436(7) 0.033(3) Uani 0.054(2) 1 d . . P A 2
H1 H 0.286(3) 0.622(3) 0.470(3) 0.050(13) Uiso 1 1 d . . . . .


_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
Br1 Co1 2.3742(5) . ?
Co1 P1 2.1454(10) . ?
Co1 P2 2.2284(9) . ?
Co1 P3 2.2481(9) . ?
Co1 Br2A 2.4805(6) . ?
Co1 Br2B 2.797(8) . ?
P3 C8 1.840(3) . ?
P3 C22 1.865(4) . ?
P3 C19 1.866(3) . ?
P1 H1 1.41(4) . ?
P1 C7 1.828(3) . ?
P1 C1 1.836(3) . ?
P2 C2 1.831(3) . ?
P2 C16 1.858(3) . ?
P2 C13 1.864(3) . ?
C1 C6 1.394(5) . ?
C1 C2 1.405(5) . ?
C2 C3 1.396(5) . ?
C6 C5 1.395(5) . ?
C5 C4 1.376(6) . ?
C3 C4 1.386(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.414(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.390(5) . ?
C11 C10 1.385(6) . ?
C11 C12 1.389(5) . ?
C13 C15 1.524(5) . ?
C13 C14 1.534(5) . ?
C16 C17 1.526(5) . ?
C16 C18 1.528(5) . ?
C19 C20 1.523(5) . ?
C19 C21 1.534(5) . ?
C23 C22 1.532(6) . ?
C22 C24 1.536(5) . ?

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
P1 Co1 P2 84.37(4) . . ?
P1 Co1 P3 85.10(4) . . ?
P2 Co1 P3 169.31(4) . . ?
P1 Co1 Br1 143.66(3) . . ?
P2 Co1 Br1 90.84(3) . . ?
P3 Co1 Br1 96.56(3) . . ?
P1 Co1 Br2A 93.84(3) . . ?
P2 Co1 Br2A 92.05(3) . . ?
P3 Co1 Br2A 90.50(3) . . ?
Br1 Co1 Br2A 122.36(3) . . ?
P1 Co1 Br2B 113.5(2) . . ?
P2 Co1 Br2B 95.56(16) . . ?
P3 Co1 Br2B 90.34(16) . . ?
Br1 Co1 Br2B 102.8(2) . . ?
C8 P3 C22 106.37(16) . . ?
C8 P3 C19 101.12(16) . . ?
C22 P3 C19 102.34(16) . . ?
C8 P3 Co1 106.10(11) . . ?
C22 P3 Co1 121.05(13) . . ?
C19 P3 Co1 117.68(11) . . ?
H1 P1 C7 100.3(17) . . ?
H1 P1 C1 96.6(17) . . ?
C7 P1 C1 115.79(16) . . ?
H1 P1 Co1 123.1(17) . . ?
C7 P1 Co1 110.34(12) . . ?
C1 P1 Co1 110.38(12) . . ?
C2 P2 C16 104.79(16) . . ?
C2 P2 C13 104.78(16) . . ?
C16 P2 C13 102.14(16) . . ?
C2 P2 Co1 106.82(11) . . ?
C16 P2 Co1 124.90(12) . . ?
C13 P2 Co1 111.67(11) . . ?
C6 C1 C2 120.2(3) . . ?
C6 C1 P1 126.4(3) . . ?
C2 C1 P1 113.1(2) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 P2 124.4(3) . . ?
C1 C2 P2 116.3(2) . . ?
C1 C6 C5 119.5(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C3 C2 119.9(3) . . ?
C12 C7 C8 120.3(3) . . ?
C12 C7 P1 126.7(3) . . ?
C8 C7 P1 112.5(2) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 P3 123.5(3) . . ?
C7 C8 P3 117.5(2) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C11 C12 120.5(4) . . ?
C11 C10 C9 120.2(4) . . ?
C7 C12 C11 119.8(4) . . ?
C15 C13 C14 110.0(3) . . ?
C15 C13 P2 111.7(2) . . ?
C14 C13 P2 115.5(2) . . ?
C17 C16 C18 110.2(3) . . ?
C17 C16 P2 114.6(3) . . ?
C18 C16 P2 112.8(2) . . ?
C20 C19 C21 110.4(3) . . ?
C20 C19 P3 110.4(2) . . ?
C21 C19 P3 114.4(3) . . ?
C23 C22 C24 110.0(3) . . ?
C23 C22 P3 110.1(3) . . ?
C24 C22 P3 115.4(3) . . ?
C5 C4 C3 121.0(3) . . ?

_refine_diff_density_max         1.611
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.121

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_0732A-E_a
_database_code_depnum_ccdc_archive 'CCDC 1967165'
loop_
_audit_author_name
_audit_author_address
'Seji Kim'
;KAIST
South Korea
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C168 H260 Br4 Co4 O4 P12'
_chemical_formula_sum            'C42 H65 Br Co O P3'
_chemical_formula_weight         817.69

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.4081(6)
_cell_length_b                   15.2527(5)
_cell_length_c                   16.9588(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4244.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    104990
_cell_measurement_theta_min      2.483
_cell_measurement_theta_max      26.725

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   0.6543
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.489
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104990
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         26.725
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8974
_reflns_number_gt                7196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8974
_refine_ls_number_parameters     475
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.49038(3) 0.47604(3) 0.39392(4) 0.03416(14) Uani 1 1 d . . . . .
C1 C 0.6154(3) 0.1544(3) 0.4339(3) 0.0203(10) Uani 1 1 d . . . . .
C2 C 0.6817(3) 0.2078(3) 0.4141(3) 0.0252(11) Uani 1 1 d . . . . .
C3 C 0.7476(3) 0.1698(3) 0.3741(3) 0.0350(14) Uani 1 1 d . . . . .
H3 H 0.7924 0.2053 0.3585 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7482(3) 0.0803(3) 0.3569(3) 0.0374(13) Uani 1 1 d . . . . .
H4 H 0.7940 0.0552 0.3312 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6825(3) 0.0276(3) 0.3771(3) 0.0302(12) Uani 1 1 d . . . . .
H5 H 0.6831 -0.0334 0.3655 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6159(3) 0.0652(3) 0.4144(3) 0.0245(11) Uani 1 1 d . . . . .
H6 H 0.5700 0.0299 0.4270 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5495(3) 0.1893(3) 0.5855(3) 0.0201(10) Uani 1 1 d . . . . .
C8 C 0.5329(3) 0.2583(3) 0.6389(3) 0.0227(10) Uani 1 1 d . . . . .
C9 C 0.5440(3) 0.2434(4) 0.7198(3) 0.0298(12) Uani 1 1 d . . . . .
H9 H 0.5323 0.2889 0.7564 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5717(3) 0.1636(4) 0.7471(3) 0.0335(13) Uani 1 1 d . . . . .
H10 H 0.5782 0.1543 0.8021 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5902(3) 0.0965(4) 0.6942(3) 0.0305(12) Uani 1 1 d . . . . .
H11 H 0.6100 0.0420 0.7133 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5797(3) 0.1091(3) 0.6137(3) 0.0236(10) Uani 1 1 d . . . . .
H12 H 0.5931 0.0635 0.5778 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7148(3) 0.3797(3) 0.3511(3) 0.0331(12) Uani 1 1 d . . . . .
H13 H 0.7701 0.3551 0.3399 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7240(4) 0.4782(3) 0.3653(4) 0.0441(15) Uani 1 1 d . . . . .
H14A H 0.7505 0.5053 0.3196 0.066 Uiso 1 1 calc R U . . .
H14B H 0.7573 0.4880 0.4124 0.066 Uiso 1 1 calc R U . . .
H14C H 0.6701 0.5045 0.3729 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6605(4) 0.3611(4) 0.2797(3) 0.0429(15) Uani 1 1 d . . . . .
H15A H 0.6047 0.3804 0.2910 0.064 Uiso 1 1 calc R U . . .
H15B H 0.6605 0.2980 0.2687 0.064 Uiso 1 1 calc R U . . .
H15C H 0.6814 0.3928 0.2338 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7581(3) 0.3391(3) 0.5138(4) 0.0332(13) Uani 1 1 d . . . . .
H16 H 0.7514 0.3991 0.5366 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8458(3) 0.3335(4) 0.4826(4) 0.0457(16) Uani 1 1 d . . . . .
H17A H 0.8839 0.3483 0.5250 0.069 Uiso 1 1 calc R U . . .
H17B H 0.8527 0.3747 0.4389 0.069 Uiso 1 1 calc R U . . .
H17C H 0.8567 0.2737 0.4641 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7483(3) 0.2743(4) 0.5818(3) 0.0389(14) Uani 1 1 d . . . . .
H18A H 0.7557 0.2144 0.5621 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6936 0.2802 0.6044 0.058 Uiso 1 1 calc R U . . .
H18C H 0.7891 0.2867 0.6224 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5287(3) 0.4475(4) 0.6648(3) 0.0331(12) Uani 1 1 d . . . . .
H19 H 0.5053 0.4327 0.7175 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6214(4) 0.4545(4) 0.6724(4) 0.0519(17) Uani 1 1 d . . . . .
H20A H 0.6449 0.4711 0.6214 0.078 Uiso 1 1 calc R U . . .
H20B H 0.6437 0.3978 0.6889 0.078 Uiso 1 1 calc R U . . .
H20C H 0.6351 0.4991 0.7119 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4934(4) 0.5354(4) 0.6375(4) 0.0473(17) Uani 1 1 d . . . . .
H21A H 0.5129 0.5823 0.6722 0.071 Uiso 1 1 calc R U . . .
H21B H 0.4337 0.5329 0.6395 0.071 Uiso 1 1 calc R U . . .
H21C H 0.5109 0.5472 0.5833 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3862(3) 0.3486(3) 0.6023(3) 0.0308(12) Uani 1 1 d . . . . .
H22 H 0.3741 0.2885 0.5818 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3539(4) 0.3495(4) 0.6863(3) 0.0465(16) Uani 1 1 d . . . . .
H23A H 0.3618 0.4079 0.7093 0.070 Uiso 1 1 calc R U . . .
H23B H 0.3833 0.3060 0.7179 0.070 Uiso 1 1 calc R U . . .
H23C H 0.2956 0.3352 0.6861 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3382(3) 0.4107(4) 0.5496(3) 0.0441(15) Uani 1 1 d . . . . .
H24A H 0.2798 0.3986 0.5551 0.066 Uiso 1 1 calc R U . . .
H24B H 0.3545 0.4020 0.4946 0.066 Uiso 1 1 calc R U . . .
H24C H 0.3493 0.4714 0.5652 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3756(2) 0.1487(3) 0.4569(3) 0.0191(9) Uani 1 1 d . . . . .
C26 C 0.3247(3) 0.1156(3) 0.5175(3) 0.0207(10) Uani 1 1 d . . . . .
C27 C 0.2453(3) 0.1476(3) 0.5200(3) 0.0236(10) Uani 1 1 d . . . . .
H27 H 0.2115 0.1296 0.5626 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2120(3) 0.2044(3) 0.4640(3) 0.0237(10) Uani 1 1 d . . . . .
C29 C 0.2617(3) 0.2244(3) 0.3995(3) 0.0272(10) Uani 1 1 d . . . . .
H29 H 0.2397 0.2595 0.3584 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3424(3) 0.1952(3) 0.3925(3) 0.0226(9) Uani 1 1 d . . . . .
C31 C 0.3797(3) 0.2062(3) 0.3089(3) 0.0283(12) Uani 1 1 d . . . . .
C32 C 0.4665(3) 0.1724(5) 0.2966(3) 0.060(2) Uani 1 1 d . . . . .
H32A H 0.4813 0.1781 0.2408 0.090 Uiso 1 1 calc R U . . .
H32B H 0.4694 0.1105 0.3121 0.090 Uiso 1 1 calc R U . . .
H32C H 0.5043 0.2067 0.3289 0.090 Uiso 1 1 calc R U . . .
C33 C 0.3770(4) 0.3023(4) 0.2828(3) 0.0472(16) Uani 1 1 d . . . . .
H33A H 0.4163 0.3364 0.3138 0.071 Uiso 1 1 calc R U . . .
H33B H 0.3221 0.3258 0.2911 0.071 Uiso 1 1 calc R U . . .
H33C H 0.3911 0.3063 0.2267 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3239(4) 0.1522(4) 0.2537(3) 0.0375(13) Uani 1 1 d . . . . .
H34A H 0.2686 0.1766 0.2548 0.056 Uiso 1 1 calc R U . . .
H34B H 0.3225 0.0911 0.2715 0.056 Uiso 1 1 calc R U . . .
H34C H 0.3451 0.1548 0.1997 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1245(3) 0.2387(3) 0.4697(3) 0.0284(11) Uani 1 1 d . . . . .
C39 C 0.3487(3) 0.0431(3) 0.5774(3) 0.0237(11) Uani 1 1 d . . . . .
C40 C 0.2733(3) -0.0148(3) 0.5949(3) 0.0329(12) Uani 1 1 d . . . . .
H40A H 0.2319 0.0203 0.6222 0.049 Uiso 1 1 calc R U . . .
H40B H 0.2895 -0.0642 0.6284 0.049 Uiso 1 1 calc R U . . .
H40C H 0.2508 -0.0370 0.5452 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3751(3) 0.0844(4) 0.6559(3) 0.0297(12) Uani 1 1 d . . . . .
H41A H 0.3303 0.1197 0.6772 0.045 Uiso 1 1 calc R U . . .
H41B H 0.4227 0.1220 0.6471 0.045 Uiso 1 1 calc R U . . .
H41C H 0.3891 0.0380 0.6935 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4140(3) -0.0204(3) 0.5462(3) 0.0322(12) Uani 1 1 d . . . . .
H42A H 0.4205 -0.0692 0.5833 0.048 Uiso 1 1 calc R U . . .
H42B H 0.4659 0.0107 0.5407 0.048 Uiso 1 1 calc R U . . .
H42C H 0.3971 -0.0433 0.4947 0.048 Uiso 1 1 calc R U . . .
Co1 Co 0.53910(4) 0.35258(4) 0.46531(4) 0.02041(14) Uani 1 1 d . . . . .
O1 O 0.45975(17) 0.13171(18) 0.46027(19) 0.0203(6) Uani 1 1 d . . . . .
P1 P 0.52891(7) 0.21022(8) 0.48021(7) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.67442(7) 0.32424(8) 0.44038(8) 0.0244(3) Uani 1 1 d . . . . .
P3 P 0.49995(7) 0.36127(8) 0.59385(7) 0.0231(3) Uani 1 1 d . . . . .
C36A C 0.0844(7) 0.2212(11) 0.5489(6) 0.075(5) Uani 0.591(9) 1 d . . P . .
H36A H 0.1160 0.2495 0.5908 0.112 Uiso 0.591(9) 1 calc R U P . .
H36B H 0.0824 0.1578 0.5584 0.112 Uiso 0.591(9) 1 calc R U P . .
H36C H 0.0289 0.2449 0.5486 0.112 Uiso 0.591(9) 1 calc R U P . .
C37A C 0.1187(7) 0.3328(7) 0.4476(10) 0.066(4) Uani 0.591(9) 1 d . . P . .
H37A H 0.1434 0.3688 0.4891 0.100 Uiso 0.591(9) 1 calc R U P . .
H37B H 0.0613 0.3491 0.4414 0.100 Uiso 0.591(9) 1 calc R U P . .
H37C H 0.1476 0.3426 0.3978 0.100 Uiso 0.591(9) 1 calc R U P . .
C38A C 0.0717(6) 0.1882(8) 0.4081(8) 0.059(3) Uani 0.591(9) 1 d . . P . .
H38A H 0.0160 0.2114 0.4086 0.088 Uiso 0.591(9) 1 calc R U P . .
H38B H 0.0707 0.1257 0.4216 0.088 Uiso 0.591(9) 1 calc R U P . .
H38C H 0.0952 0.1957 0.3554 0.088 Uiso 0.591(9) 1 calc R U P . .
C36B C 0.0950(9) 0.2809(12) 0.3921(10) 0.054(5) Uani 0.409(9) 1 d . . P . .
H36D H 0.0939 0.2365 0.3503 0.081 Uiso 0.409(9) 1 calc R U P . .
H36E H 0.1323 0.3283 0.3771 0.081 Uiso 0.409(9) 1 calc R U P . .
H36F H 0.0401 0.3049 0.3996 0.081 Uiso 0.409(9) 1 calc R U P . .
C37B C 0.1241(10) 0.3135(14) 0.5314(11) 0.064(6) Uani 0.409(9) 1 d . . P . .
H37D H 0.0678 0.3318 0.5416 0.097 Uiso 0.409(9) 1 calc R U P . .
H37E H 0.1553 0.3634 0.5111 0.097 Uiso 0.409(9) 1 calc R U P . .
H37F H 0.1488 0.2927 0.5805 0.097 Uiso 0.409(9) 1 calc R U P . .
C38B C 0.0663(9) 0.1664(11) 0.4905(12) 0.059(3) Uani 0.409(9) 1 d . . P . .
H38D H 0.0510 0.1344 0.4426 0.088 Uiso 0.409(9) 1 calc R U P . .
H38E H 0.0173 0.1915 0.5147 0.088 Uiso 0.409(9) 1 calc R U P . .
H38F H 0.0924 0.1261 0.5277 0.088 Uiso 0.409(9) 1 calc R U P . .


_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
Br1 Co1 2.3772(8) . ?
C1 C2 1.401(6) . ?
C1 C6 1.401(6) . ?
C1 P1 1.831(5) . ?
C2 C3 1.402(7) . ?
C2 P2 1.835(5) . ?
C3 C4 1.396(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.404(6) . ?
C7 C8 1.416(6) . ?
C7 P1 1.844(5) . ?
C8 C9 1.402(7) . ?
C8 P3 1.828(5) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.529(7) . ?
C13 C15 1.530(8) . ?
C13 P2 1.857(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.527(8) . ?
C16 C17 1.534(7) . ?
C16 P2 1.868(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(8) . ?
C19 C21 1.532(8) . ?
C19 P3 1.844(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.521(7) . ?
C22 C24 1.522(7) . ?
C22 P3 1.882(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O1 1.405(5) . ?
C25 C30 1.413(7) . ?
C25 C26 1.418(6) . ?
C26 C27 1.392(7) . ?
C26 C39 1.552(6) . ?
C27 C28 1.398(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(7) . ?
C28 C35 1.531(6) . ?
C29 C30 1.403(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.552(7) . ?
C31 C32 1.529(7) . ?
C31 C33 1.532(7) . ?
C31 C34 1.547(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37A 1.487(12) . ?
C35 C38B 1.502(17) . ?
C35 C36A 1.520(11) . ?
C35 C36B 1.543(16) . ?
C35 C37B 1.548(16) . ?
C35 C38A 1.561(12) . ?
C39 C41 1.535(7) . ?
C39 C42 1.538(7) . ?
C39 C40 1.548(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Co1 P1 2.1924(13) . ?
Co1 P3 2.2763(14) . ?
Co1 P2 2.3012(14) . ?
O1 P1 1.684(3) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 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
C2 C1 C6 120.2(4) . . ?
C2 C1 P1 115.8(3) . . ?
C6 C1 P1 123.9(3) . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 P2 116.9(3) . . ?
C3 C2 P2 124.6(4) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 P1 123.1(3) . . ?
C8 C7 P1 117.1(3) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 P3 126.0(4) . . ?
C7 C8 P3 115.3(3) . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C15 111.4(5) . . ?
C14 C13 P2 110.8(4) . . ?
C15 C13 P2 110.7(3) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
P2 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 108.9(5) . . ?
C18 C16 P2 110.3(3) . . ?
C17 C16 P2 116.9(4) . . ?
C18 C16 H16 106.7 . . ?
C17 C16 H16 106.7 . . ?
P2 C16 H16 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.0(5) . . ?
C20 C19 P3 111.1(4) . . ?
C21 C19 P3 109.3(4) . . ?
C20 C19 H19 108.8 . . ?
C21 C19 H19 108.8 . . ?
P3 C19 H19 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.4(5) . . ?
C23 C22 P3 114.6(4) . . ?
C24 C22 P3 113.9(4) . . ?
C23 C22 H22 105.3 . . ?
C24 C22 H22 105.3 . . ?
P3 C22 H22 105.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C30 120.2(4) . . ?
O1 C25 C26 119.0(4) . . ?
C30 C25 C26 120.8(4) . . ?
C27 C26 C25 116.7(4) . . ?
C27 C26 C39 117.8(4) . . ?
C25 C26 C39 125.3(4) . . ?
C26 C27 C28 124.2(4) . . ?
C26 C27 H27 117.9 . . ?
C28 C27 H27 117.9 . . ?
C29 C28 C27 116.1(4) . . ?
C29 C28 C35 121.5(4) . . ?
C27 C28 C35 122.3(4) . . ?
C28 C29 C30 123.2(4) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C25 117.3(4) . . ?
C29 C30 C31 114.5(4) . . ?
C25 C30 C31 127.5(4) . . ?
C32 C31 C33 108.0(5) . . ?
C32 C31 C34 106.8(5) . . ?
C33 C31 C34 108.5(4) . . ?
C32 C31 C30 117.1(4) . . ?
C33 C31 C30 110.9(4) . . ?
C34 C31 C30 105.2(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37A C35 C38B 136.7(8) . . ?
C37A C35 C36A 111.4(9) . . ?
C38B C35 C36A 52.2(9) . . ?
C37A C35 C28 112.0(5) . . ?
C38B C35 C28 111.2(7) . . ?
C36A C35 C28 113.7(6) . . ?
C37A C35 C36B 50.4(8) . . ?
C38B C35 C36B 107.9(10) . . ?
C36A C35 C36B 133.7(8) . . ?
C28 C35 C36B 112.5(7) . . ?
C37A C35 C37B 57.2(10) . . ?
C38B C35 C37B 112.3(11) . . ?
C36A C35 C37B 62.0(10) . . ?
C28 C35 C37B 107.4(7) . . ?
C36B C35 C37B 105.5(11) . . ?
C37A C35 C38A 105.8(8) . . ?
C38B C35 C38A 56.0(9) . . ?
C36A C35 C38A 105.3(9) . . ?
C28 C35 C38A 108.1(5) . . ?
C36B C35 C38A 57.4(8) . . ?
C37B C35 C38A 144.4(8) . . ?
C41 C39 C42 111.1(4) . . ?
C41 C39 C40 107.1(4) . . ?
C42 C39 C40 105.3(4) . . ?
C41 C39 C26 110.3(4) . . ?
C42 C39 C26 113.6(4) . . ?
C40 C39 C26 109.2(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P1 Co1 P3 85.75(5) . . ?
P1 Co1 P2 84.76(5) . . ?
P3 Co1 P2 117.34(5) . . ?
P1 Co1 Br1 144.84(4) . . ?
P3 Co1 Br1 110.29(4) . . ?
P2 Co1 Br1 112.31(4) . . ?
C25 O1 P1 122.6(3) . . ?
O1 P1 C1 96.07(18) . . ?
O1 P1 C7 101.21(18) . . ?
C1 P1 C7 101.1(2) . . ?
O1 P1 Co1 137.10(12) . . ?
C1 P1 Co1 110.60(15) . . ?
C7 P1 Co1 105.61(15) . . ?
C2 P2 C13 102.7(2) . . ?
C2 P2 C16 103.4(2) . . ?
C13 P2 C16 103.1(3) . . ?
C2 P2 Co1 106.84(15) . . ?
C13 P2 Co1 114.12(18) . . ?
C16 P2 Co1 124.36(18) . . ?
C8 P3 C19 105.3(2) . . ?
C8 P3 C22 100.0(2) . . ?
C19 P3 C22 106.1(2) . . ?
C8 P3 Co1 105.49(15) . . ?
C19 P3 Co1 126.42(19) . . ?
C22 P3 Co1 110.29(18) . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C38A H38A 109.5 . . ?
C35 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C35 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C37B H37D 109.5 . . ?
C35 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35 C38B H38D 109.5 . . ?
C35 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C35 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_N0626a-1
_database_code_depnum_ccdc_archive 'CCDC 1967162'
loop_
_audit_author_name
_audit_author_address
'Seji Kim'
;KAIST
South Korea
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H72 Co2 P6, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H88 Co2 O2 P6'
_chemical_formula_weight         1096.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.3082(6)
_cell_length_b                   9.6574(5)
_cell_length_c                   22.7306(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.6812(19)
_cell_angle_gamma                90
_cell_volume                     2701.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    61688
_cell_measurement_theta_min      2.681
_cell_measurement_theta_max      29.527

_exptl_crystal_description       platy
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   0.7061
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61688
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.681
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7537
_reflns_number_gt                5440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+6.1032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7537
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.47858(3) -0.04000(4) 0.04875(2) 0.00817(9) Uani 1 1 d . . . . .
P1 P 0.44908(6) 0.16824(7) 0.01983(3) 0.00949(14) Uani 1 1 d . . . . .
P2 P 0.31324(6) -0.05181(7) 0.08329(3) 0.01052(15) Uani 1 1 d . . . . .
P3 P 0.58546(6) 0.02819(7) 0.12071(3) 0.00981(14) Uani 1 1 d . . . . .
C1 C 0.3022(2) 0.2017(3) 0.02646(12) 0.0112(5) Uani 1 1 d . . . . .
C2 C 0.2386(2) 0.0895(3) 0.04584(12) 0.0125(5) Uani 1 1 d . . . . .
C3 C 0.1247(2) 0.0974(3) 0.04199(13) 0.0166(6) Uani 1 1 d . . . . .
H3 H 0.0817 0.0201 0.0530 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0750(2) 0.2186(3) 0.02206(14) 0.0205(6) Uani 1 1 d . . . . .
H4 H -0.0020 0.2235 0.0190 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1373(3) 0.3317(3) 0.00672(14) 0.0199(6) Uani 1 1 d . . . . .
H5 H 0.1031 0.4159 -0.0047 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2502(2) 0.3226(3) 0.00792(13) 0.0157(6) Uani 1 1 d . . . . .
H6 H 0.2923 0.3998 -0.0041 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5128(2) 0.2818(3) 0.07543(12) 0.0107(5) Uani 1 1 d . . . . .
C8 C 0.5805(2) 0.2202(3) 0.11879(12) 0.0114(5) Uani 1 1 d . . . . .
C9 C 0.6368(2) 0.3070(3) 0.15763(13) 0.0160(6) Uani 1 1 d . . . . .
H9 H 0.6832 0.2673 0.1868 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6267(3) 0.4507(3) 0.15467(13) 0.0190(6) Uani 1 1 d . . . . .
H10 H 0.6660 0.5077 0.1815 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5592(2) 0.5102(3) 0.11251(13) 0.0176(6) Uani 1 1 d . . . . .
H11 H 0.5516 0.6080 0.1105 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5029(2) 0.4260(3) 0.07329(13) 0.0140(6) Uani 1 1 d . . . . .
H12 H 0.4567 0.4670 0.0444 0.017 Uiso 1 1 calc R U . . .
C13 C 0.2298(2) -0.2102(3) 0.07087(12) 0.0132(5) Uani 1 1 d . . . . .
H13 H 0.1529 -0.1902 0.0817 0.016 Uiso 1 1 calc R U . . .
C14 C 0.2329(3) -0.2542(3) 0.00633(13) 0.0182(6) Uani 1 1 d . . . . .
H14A H 0.3084 -0.2693 -0.0053 0.027 Uiso 1 1 calc R U . . .
H14B H 0.2006 -0.1813 -0.0182 0.027 Uiso 1 1 calc R U . . .
H14C H 0.1916 -0.3402 0.0011 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2733(3) -0.3272(3) 0.10997(15) 0.0234(7) Uani 1 1 d . . . . .
H15A H 0.2300 -0.4109 0.1033 0.035 Uiso 1 1 calc R U . . .
H15B H 0.2685 -0.2997 0.1514 0.035 Uiso 1 1 calc R U . . .
H15C H 0.3493 -0.3457 0.1003 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2768(2) -0.0059(3) 0.16117(13) 0.0161(6) Uani 1 1 d . . . . .
H16 H 0.3273 -0.0588 0.1876 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1609(3) -0.0403(4) 0.18033(14) 0.0252(7) Uani 1 1 d . . . . .
H17A H 0.1505 -0.0093 0.2209 0.038 Uiso 1 1 calc R U . . .
H17B H 0.1494 -0.1406 0.1780 0.038 Uiso 1 1 calc R U . . .
H17C H 0.1087 0.0069 0.1544 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2974(3) 0.1485(3) 0.17298(13) 0.0189(6) Uani 1 1 d . . . . .
H18A H 0.2425 0.2039 0.1521 0.028 Uiso 1 1 calc R U . . .
H18B H 0.3699 0.1737 0.1591 0.028 Uiso 1 1 calc R U . . .
H18C H 0.2930 0.1666 0.2153 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7313(2) -0.0152(3) 0.10839(13) 0.0138(6) Uani 1 1 d . . . . .
H19 H 0.7405 -0.0104 0.0648 0.017 Uiso 1 1 calc R U . . .
C20 C 0.7554(3) -0.1666(3) 0.12457(13) 0.0188(6) Uani 1 1 d . . . . .
H20A H 0.8243 -0.1948 0.1070 0.028 Uiso 1 1 calc R U . . .
H20B H 0.6967 -0.2258 0.1095 0.028 Uiso 1 1 calc R U . . .
H20C H 0.7606 -0.1756 0.1675 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8207(2) 0.0783(3) 0.13384(13) 0.0182(6) Uani 1 1 d . . . . .
H21A H 0.8195 0.0741 0.1769 0.027 Uiso 1 1 calc R U . . .
H21B H 0.8083 0.1739 0.1209 0.027 Uiso 1 1 calc R U . . .
H21C H 0.8916 0.0467 0.1200 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5563(2) -0.0178(3) 0.19918(12) 0.0141(6) Uani 1 1 d . . . . .
H22 H 0.4891 0.0347 0.2095 0.017 Uiso 1 1 calc R U . . .
C23 C 0.5256(3) -0.1719(3) 0.20330(13) 0.0166(6) Uani 1 1 d . . . . .
H23A H 0.5915 -0.2285 0.2013 0.025 Uiso 1 1 calc R U . . .
H23B H 0.4767 -0.1961 0.1705 0.025 Uiso 1 1 calc R U . . .
H23C H 0.4890 -0.1892 0.2407 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6396(3) 0.0159(3) 0.24751(13) 0.0186(6) Uani 1 1 d . . . . .
H24A H 0.6113 -0.0129 0.2857 0.028 Uiso 1 1 calc R U . . .
H24B H 0.6536 0.1158 0.2480 0.028 Uiso 1 1 calc R U . . .
H24C H 0.7074 -0.0337 0.2398 0.028 Uiso 1 1 calc R U . . .
C25 C -0.0530(3) 0.0689(3) 0.28628(15) 0.0217(7) Uani 1 1 d . . . . .
H25A H -0.0263 0.0933 0.2467 0.026 Uiso 1 1 calc R U . . .
H25B H -0.1204 0.1221 0.2933 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0250(4) 0.1039(5) 0.3285(2) 0.0512(12) Uani 1 1 d . . . . .
H26A H -0.0014 0.1816 0.3529 0.061 Uiso 1 1 calc R U . . .
H26B H 0.0929 0.1333 0.3092 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0462(4) -0.0200(6) 0.3662(2) 0.0568(14) Uani 1 1 d . . . . .
H27A H 0.0010 -0.0184 0.4019 0.068 Uiso 1 1 calc R U . . .
H27B H 0.1237 -0.0260 0.3779 0.068 Uiso 1 1 calc R U . . .
C28 C 0.0136(3) -0.1397(4) 0.32543(19) 0.0414(10) Uani 1 1 d . . . . .
H28A H 0.0752 -0.1697 0.3008 0.050 Uiso 1 1 calc R U . . .
H28B H -0.0138 -0.2199 0.3480 0.050 Uiso 1 1 calc R U . . .
O1 O -0.0757(4) -0.0737(5) 0.2886(2) 0.0960(16) Uani 1 1 d . . . . .


_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 P1 2.1454(8) . ?
Co1 P3 2.1883(8) . ?
Co1 P1 2.1886(8) 3_655 ?
Co1 P2 2.1929(8) . ?
Co1 Co1 2.4114(7) 3_655 ?
P1 C7 1.842(3) . ?
P1 C1 1.845(3) . ?
P1 Co1 2.1885(8) 3_655 ?
P2 C2 1.847(3) . ?
P2 C13 1.862(3) . ?
P2 C16 1.884(3) . ?
P3 C8 1.855(3) . ?
P3 C19 1.868(3) . ?
P3 C22 1.877(3) . ?
C1 C6 1.394(4) . ?
C1 C2 1.411(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.382(5) . ?
C5 C6 1.392(4) . ?
C7 C12 1.399(4) . ?
C7 C8 1.414(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.387(4) . ?
C13 C14 1.528(4) . ?
C13 C15 1.530(4) . ?
C16 C17 1.533(4) . ?
C16 C18 1.535(4) . ?
C19 C21 1.531(4) . ?
C19 C20 1.535(4) . ?
C22 C24 1.529(4) . ?
C22 C23 1.538(4) . ?
C25 C26 1.391(6) . ?
C25 O1 1.406(5) . ?
C26 C27 1.492(7) . ?
C27 C28 1.532(7) . ?
C28 O1 1.514(5) . ?

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
P1 Co1 P3 92.58(3) . . ?
P1 Co1 P1 112.39(3) . 3_655 ?
P3 Co1 P1 117.17(3) . 3_655 ?
P1 Co1 P2 90.24(3) . . ?
P3 Co1 P2 107.47(3) . . ?
P1 Co1 P2 127.79(3) 3_655 . ?
P1 Co1 Co1 57.05(2) . 3_655 ?
P3 Co1 Co1 117.03(3) . 3_655 ?
P1 Co1 Co1 55.34(2) 3_655 3_655 ?
P2 Co1 Co1 124.04(3) . 3_655 ?
C7 P1 C1 104.46(12) . . ?
C7 P1 Co1 106.17(9) . . ?
C1 P1 Co1 107.56(9) . . ?
C7 P1 Co1 130.69(9) . 3_655 ?
C1 P1 Co1 124.39(9) . 3_655 ?
Co1 P1 Co1 67.61(3) . 3_655 ?
C2 P2 C13 105.46(13) . . ?
C2 P2 C16 97.84(13) . . ?
C13 P2 C16 101.48(13) . . ?
C2 P2 Co1 104.79(9) . . ?
C13 P2 Co1 120.05(10) . . ?
C16 P2 Co1 123.80(10) . . ?
C8 P3 C19 104.60(13) . . ?
C8 P3 C22 104.60(12) . . ?
C19 P3 C22 106.54(13) . . ?
C8 P3 Co1 105.30(9) . . ?
C19 P3 Co1 113.00(9) . . ?
C22 P3 Co1 121.26(10) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 P1 124.7(2) . . ?
C2 C1 P1 116.0(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 P2 124.0(2) . . ?
C1 C2 P2 115.9(2) . . ?
C4 C3 C2 120.0(3) . . ?
C5 C4 C3 120.2(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 120.9(3) . . ?
C12 C7 C8 119.6(3) . . ?
C12 C7 P1 122.2(2) . . ?
C8 C7 P1 118.1(2) . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 P3 124.7(2) . . ?
C7 C8 P3 117.1(2) . . ?
C10 C9 C8 121.6(3) . . ?
C11 C10 C9 119.9(3) . . ?
C10 C11 C12 119.5(3) . . ?
C11 C12 C7 121.3(3) . . ?
C14 C13 C15 109.9(2) . . ?
C14 C13 P2 110.7(2) . . ?
C15 C13 P2 109.3(2) . . ?
C17 C16 C18 108.3(3) . . ?
C17 C16 P2 116.6(2) . . ?
C18 C16 P2 110.6(2) . . ?
C21 C19 C20 109.6(2) . . ?
C21 C19 P3 119.9(2) . . ?
C20 C19 P3 111.2(2) . . ?
C24 C22 C23 109.0(2) . . ?
C24 C22 P3 119.9(2) . . ?
C23 C22 P3 109.68(19) . . ?
C26 C25 O1 110.4(3) . . ?
C25 C26 C27 108.4(4) . . ?
C26 C27 C28 102.4(3) . . ?
O1 C28 C27 101.5(4) . . ?
C25 O1 C28 106.8(3) . . ?

_refine_diff_density_max         1.275
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_0913a-1_a
_database_code_depnum_ccdc_archive 'CCDC 1967163'
loop_
_audit_author_name
_audit_author_address
'Seji Kim'
;KAIST
South Korea
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 Co O2 P3'
_chemical_formula_sum            'C36 H46 Co O2 P3'
_chemical_formula_weight         662.57

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.615(4)
_cell_length_b                   11.817(6)
_cell_length_c                   15.470(7)
_cell_angle_alpha                82.187(10)
_cell_angle_beta                 89.342(9)
_cell_angle_gamma                80.502(9)
_cell_volume                     1717.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    32445
_cell_measurement_theta_min      1.764
_cell_measurement_theta_max      24.719

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   0.6364
_exptl_transmission_factor_max   0.7375
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.669
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32445
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         24.719
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             5725
_reflns_number_gt                3824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5725
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.62252(5) 0.77745(4) 0.21883(3) 0.02917(19) Uani 1 1 d . . . . .
P1 P 0.56380(11) 0.66064(9) 0.32685(7) 0.0305(3) Uani 1 1 d . . . . .
P2 P 0.38739(11) 0.83050(9) 0.19606(7) 0.0299(3) Uani 1 1 d . . . . .
P3 P 0.73118(11) 0.61769(9) 0.16625(7) 0.0311(3) Uani 1 1 d . . . . .
O1 O 0.7337(3) 0.8922(3) 0.1844(2) 0.0531(9) Uani 1 1 d . . . . .
O2 O 0.6352(3) 0.6131(2) 0.42634(16) 0.0356(7) Uani 1 1 d . . . . .
C1 C 0.3805(4) 0.7017(3) 0.3566(2) 0.0325(10) Uani 1 1 d . . . . .
C2 C 0.2984(4) 0.7866(3) 0.2971(2) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.1618(4) 0.8321(4) 0.3202(3) 0.0420(11) Uani 1 1 d . . . . .
H3A H 0.1055 0.8897 0.2806 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1080(5) 0.7941(4) 0.3999(3) 0.0520(13) Uani 1 1 d . . . . .
H4A H 0.0154 0.8265 0.4151 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1874(5) 0.7096(4) 0.4577(3) 0.0518(13) Uani 1 1 d . . . . .
H5A H 0.1488 0.6824 0.5119 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3233(4) 0.6648(4) 0.4364(3) 0.0429(12) Uani 1 1 d . . . . .
H6A H 0.3786 0.6080 0.4769 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5732(4) 0.5165(3) 0.2938(3) 0.0322(10) Uani 1 1 d . . . . .
C8 C 0.6511(4) 0.4962(3) 0.2180(3) 0.0314(10) Uani 1 1 d . . . . .
C9 C 0.6584(4) 0.3895(3) 0.1889(3) 0.0388(11) Uani 1 1 d . . . . .
H9A H 0.7100 0.3749 0.1377 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5922(5) 0.3044(4) 0.2329(3) 0.0466(12) Uani 1 1 d . . . . .
H10A H 0.5988 0.2316 0.2123 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5167(5) 0.3250(4) 0.3063(3) 0.0469(12) Uani 1 1 d . . . . .
H11A H 0.4708 0.2661 0.3362 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5064(4) 0.4300(4) 0.3375(3) 0.0394(11) Uani 1 1 d . . . . .
H12A H 0.4539 0.4431 0.3886 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3359(4) 0.9896(3) 0.1799(3) 0.0379(11) Uani 1 1 d . . . . .
H13A H 0.2307 1.0098 0.1778 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3933(5) 1.0398(4) 0.2558(3) 0.0526(13) Uani 1 1 d . . . . .
H14A H 0.3657 1.1242 0.2473 0.079 Uiso 1 1 calc R U . . .
H14B H 0.4964 1.0200 0.2579 0.079 Uiso 1 1 calc R U . . .
H14C H 0.3545 1.0074 0.3107 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3960(5) 1.0382(4) 0.0931(3) 0.0572(14) Uani 1 1 d . . . . .
H15A H 0.3691 1.1227 0.0837 0.086 Uiso 1 1 calc R U . . .
H15B H 0.3583 1.0052 0.0454 0.086 Uiso 1 1 calc R U . . .
H15C H 0.4991 1.0179 0.0949 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2870(4) 0.7808(4) 0.1113(3) 0.0393(11) Uani 1 1 d . . . . .
H16A H 0.3396 0.7921 0.0555 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1364(4) 0.8444(4) 0.0937(3) 0.0497(13) Uani 1 1 d . . . . .
H17A H 0.0936 0.8121 0.0474 0.075 Uiso 1 1 calc R U . . .
H17B H 0.1377 0.9269 0.0755 0.075 Uiso 1 1 calc R U . . .
H17C H 0.0811 0.8348 0.1471 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2860(5) 0.6504(4) 0.1336(3) 0.0494(12) Uani 1 1 d . . . . .
H18A H 0.2333 0.6241 0.0885 0.074 Uiso 1 1 calc R U . . .
H18B H 0.2408 0.6351 0.1902 0.074 Uiso 1 1 calc R U . . .
H18C H 0.3831 0.6086 0.1365 0.074 Uiso 1 1 calc R U . . .
C19 C 0.9180(4) 0.5809(3) 0.2054(3) 0.0361(10) Uani 1 1 d . . . . .
H19A H 0.9679 0.6431 0.1758 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9966(5) 0.4670(4) 0.1816(3) 0.0516(13) Uani 1 1 d . . . . .
H20A H 1.0938 0.4544 0.2038 0.077 Uiso 1 1 calc R U . . .
H20B H 0.9974 0.4697 0.1180 0.077 Uiso 1 1 calc R U . . .
H20C H 0.9494 0.4033 0.2077 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9293(5) 0.5851(4) 0.3021(3) 0.0546(13) Uani 1 1 d . . . . .
H21A H 1.0286 0.5660 0.3204 0.082 Uiso 1 1 calc R U . . .
H21B H 0.8762 0.5289 0.3339 0.082 Uiso 1 1 calc R U . . .
H21C H 0.8904 0.6630 0.3147 0.082 Uiso 1 1 calc R U . . .
C22 C 0.7491(4) 0.6012(3) 0.0497(2) 0.0355(10) Uani 1 1 d . . . . .
H22A H 0.7945 0.5201 0.0441 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6040(4) 0.6266(4) 0.0040(3) 0.0446(12) Uani 1 1 d . . . . .
H23A H 0.6156 0.6160 -0.0576 0.067 Uiso 1 1 calc R U . . .
H23B H 0.5600 0.7066 0.0082 0.067 Uiso 1 1 calc R U . . .
H23C H 0.5438 0.5734 0.0322 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8433(4) 0.6857(4) 0.0068(3) 0.0436(11) Uani 1 1 d . . . . .
H24A H 0.8543 0.6771 -0.0552 0.065 Uiso 1 1 calc R U . . .
H24B H 0.9361 0.6685 0.0356 0.065 Uiso 1 1 calc R U . . .
H24C H 0.7997 0.7653 0.0125 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7913(4) 0.9697(4) 0.2104(3) 0.0430(12) Uani 1 1 d . . . . .
C26 C 0.8005(5) 0.9885(4) 0.2971(3) 0.0504(13) Uani 1 1 d . . . . .
H26A H 0.7580 0.9413 0.3409 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8695(5) 1.0736(4) 0.3217(4) 0.0633(15) Uani 1 1 d . . . . .
H27A H 0.8732 1.0835 0.3815 0.076 Uiso 1 1 calc R U . . .
C28 C 0.9325(6) 1.1437(4) 0.2608(4) 0.0684(16) Uani 1 1 d . . . . .
H28A H 0.9818 1.2003 0.2784 0.082 Uiso 1 1 calc R U . . .
C29 C 0.9236(5) 1.1314(4) 0.1738(4) 0.0602(14) Uani 1 1 d . . . . .
H29A H 0.9659 1.1804 0.1313 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8536(5) 1.0481(4) 0.1481(3) 0.0484(12) Uani 1 1 d . . . . .
H30A H 0.8464 1.0425 0.0877 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6860(4) 0.6897(4) 0.4731(2) 0.0338(10) Uani 1 1 d . . . . .
C32 C 0.6287(5) 0.8057(4) 0.4681(3) 0.0420(11) Uani 1 1 d . . . . .
H32A H 0.5495 0.8370 0.4312 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6868(5) 0.8760(4) 0.5171(3) 0.0487(12) Uani 1 1 d . . . . .
H33A H 0.6473 0.9557 0.5132 0.058 Uiso 1 1 calc R U . . .
C34 C 0.8012(5) 0.8324(4) 0.5715(3) 0.0486(12) Uani 1 1 d . . . . .
H34A H 0.8423 0.8816 0.6038 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8546(4) 0.7159(4) 0.5780(3) 0.0472(12) Uani 1 1 d . . . . .
H35A H 0.9308 0.6842 0.6172 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7997(4) 0.6439(4) 0.5285(3) 0.0428(11) Uani 1 1 d . . . . .
H36A H 0.8394 0.5642 0.5325 0.051 Uiso 1 1 calc R U . . .


_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 1.880(3) . ?
Co1 P1 2.1506(13) . ?
Co1 P3 2.2504(14) . ?
Co1 P2 2.2623(15) . ?
P1 O2 1.679(3) . ?
P1 C1 1.820(4) . ?
P1 C7 1.831(4) . ?
P2 C2 1.828(4) . ?
P2 C13 1.846(4) . ?
P2 C16 1.850(4) . ?
P3 C8 1.826(4) . ?
P3 C22 1.842(4) . ?
P3 C19 1.865(4) . ?
O1 C25 1.257(5) . ?
O2 C31 1.383(5) . ?
C1 C6 1.391(5) . ?
C1 C2 1.407(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.379(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.391(5) . ?
C7 C8 1.411(6) . ?
C8 C9 1.386(5) . ?
C9 C10 1.377(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.369(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C15 1.532(6) . ?
C13 C14 1.532(6) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.526(5) . ?
C16 C18 1.535(6) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.508(6) . ?
C19 C20 1.521(6) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.537(5) . ?
C22 C23 1.538(5) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.395(6) . ?
C25 C30 1.440(6) . ?
C26 C27 1.388(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.371(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.383(6) . ?
C31 C36 1.386(5) . ?
C32 C33 1.382(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 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
O1 Co1 P1 144.77(11) . . ?
O1 Co1 P3 105.62(11) . . ?
P1 Co1 P3 85.93(5) . . ?
O1 Co1 P2 116.17(10) . . ?
P1 Co1 P2 84.74(4) . . ?
P3 Co1 P2 118.23(5) . . ?
O2 P1 C1 99.75(16) . . ?
O2 P1 C7 95.39(16) . . ?
C1 P1 C7 104.72(18) . . ?
O2 P1 Co1 132.58(11) . . ?
C1 P1 Co1 111.54(13) . . ?
C7 P1 Co1 109.24(14) . . ?
C2 P2 C13 102.92(19) . . ?
C2 P2 C16 103.53(19) . . ?
C13 P2 C16 104.48(19) . . ?
C2 P2 Co1 108.09(13) . . ?
C13 P2 Co1 111.50(14) . . ?
C16 P2 Co1 124.16(14) . . ?
C8 P3 C22 106.68(19) . . ?
C8 P3 C19 103.56(17) . . ?
C22 P3 C19 101.99(18) . . ?
C8 P3 Co1 107.23(14) . . ?
C22 P3 Co1 125.15(13) . . ?
C19 P3 Co1 110.24(14) . . ?
C25 O1 Co1 144.2(3) . . ?
C31 O2 P1 119.6(2) . . ?
C6 C1 C2 119.2(4) . . ?
C6 C1 P1 124.5(3) . . ?
C2 C1 P1 115.8(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 P2 126.0(3) . . ?
C1 C2 P2 114.9(3) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C12 C7 C8 119.7(4) . . ?
C12 C7 P1 124.0(3) . . ?
C8 C7 P1 116.3(3) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 P3 126.2(3) . . ?
C7 C8 P3 115.2(3) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C7 119.7(4) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C15 C13 C14 110.5(4) . . ?
C15 C13 P2 108.7(3) . . ?
C14 C13 P2 109.5(3) . . ?
C15 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
P2 C13 H13A 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.6(4) . . ?
C17 C16 P2 116.2(3) . . ?
C18 C16 P2 109.6(3) . . ?
C17 C16 H16A 107.0 . . ?
C18 C16 H16A 107.0 . . ?
P2 C16 H16A 107.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 110.8(3) . . ?
C21 C19 P3 111.6(3) . . ?
C20 C19 P3 114.5(3) . . ?
C21 C19 H19A 106.5 . . ?
C20 C19 H19A 106.5 . . ?
P3 C19 H19A 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.8(3) . . ?
C24 C22 P3 108.8(3) . . ?
C23 C22 P3 110.7(3) . . ?
C24 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
P3 C22 H22A 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C26 125.3(4) . . ?
O1 C25 C30 119.7(4) . . ?
C26 C25 C30 115.0(4) . . ?
C27 C26 C25 122.3(5) . . ?
C27 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C25 121.8(5) . . ?
C29 C30 H30A 119.1 . . ?
C25 C30 H30A 119.1 . . ?
C32 C31 O2 123.8(3) . . ?
C32 C31 C36 119.9(4) . . ?
O2 C31 C36 116.3(4) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 H34A 120.8 . . ?
C35 C34 H34A 120.8 . . ?
C34 C35 C36 121.5(4) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C31 C36 C35 119.1(4) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_0905a-1_a
_database_code_depnum_ccdc_archive 'CCDC 1967164'
loop_
_audit_author_name
_audit_author_address
'Seji Kim'
;KAIST
South Korea
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H54 Co N2 O0 P3'
_chemical_formula_sum            'C34 H54 Co N2 O0 P3'
_chemical_formula_weight         642.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   18.727(3)
_cell_length_b                   17.611(3)
_cell_length_c                   21.286(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7020(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    79387
_cell_measurement_theta_min      2.463
_cell_measurement_theta_max      26.035

_exptl_crystal_description       platy
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   0.6736
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79387
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         26.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6821
_reflns_number_gt                4855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+3.2748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6821
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.40614(2) 0.26953(2) 0.57765(2) 0.01842(11) Uani 1 1 d . . . . .
P1 P 0.30977(4) 0.29316(4) 0.63938(3) 0.02301(17) Uani 1 1 d . . . . .
P2 P 0.39555(4) 0.15190(4) 0.60647(3) 0.02001(16) Uani 1 1 d . . . . .
P3 P 0.45452(4) 0.36605(4) 0.62641(3) 0.02155(16) Uani 1 1 d . . . . .
N1 N 0.52498(12) 0.23822(13) 0.48726(11) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.32476(13) 0.32033(13) 0.46378(10) 0.0326(6) Uani 1 1 d . . . . .
C1 C 0.28220(13) 0.20203(15) 0.67535(11) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.32143(14) 0.13718(14) 0.66117(11) 0.0232(6) Uani 1 1 d . . . . .
C3 C 0.29968(15) 0.06642(15) 0.68356(12) 0.0293(6) Uani 1 1 d . . . . .
H3 H 0.3272 0.0226 0.6740 0.035 Uiso 1 1 calc R U . . .
C4 C 0.23845(16) 0.05940(17) 0.71952(12) 0.0345(7) Uani 1 1 d . . . . .
H4 H 0.2241 0.0112 0.7352 0.041 Uiso 1 1 calc R U . . .
C5 C 0.19830(15) 0.12364(18) 0.73238(12) 0.0326(7) Uani 1 1 d . . . . .
H5 H 0.1558 0.1192 0.7565 0.039 Uiso 1 1 calc R U . . .
C6 C 0.21930(14) 0.19357(16) 0.71069(12) 0.0282(6) Uani 1 1 d . . . . .
H6 H 0.1909 0.2369 0.7197 0.034 Uiso 1 1 calc R U . . .
C7 C 0.34548(14) 0.34286(14) 0.70923(12) 0.0235(6) Uani 1 1 d . . . . .
C8 C 0.41011(14) 0.38159(14) 0.70155(12) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.43702(16) 0.42534(15) 0.75133(13) 0.0324(7) Uani 1 1 d . . . . .
H9 H 0.4803 0.4528 0.7459 0.039 Uiso 1 1 calc R U . . .
C10 C 0.40147(17) 0.42900(15) 0.80795(13) 0.0348(7) Uani 1 1 d . . . . .
H10 H 0.4205 0.4580 0.8416 0.042 Uiso 1 1 calc R U . . .
C11 C 0.33794(17) 0.39016(15) 0.81540(13) 0.0359(7) Uani 1 1 d . . . . .
H11 H 0.3136 0.3919 0.8545 0.043 Uiso 1 1 calc R U . . .
C12 C 0.30952(16) 0.34879(15) 0.76622(12) 0.0297(6) Uani 1 1 d . . . . .
H12 H 0.2648 0.3241 0.7714 0.036 Uiso 1 1 calc R U . . .
C13 C 0.36622(14) 0.08292(14) 0.54453(12) 0.0261(6) Uani 1 1 d . . . . .
H13 H 0.3615 0.0319 0.5648 0.031 Uiso 1 1 calc R U . . .
C14 C 0.29276(15) 0.10556(16) 0.51962(13) 0.0340(7) Uani 1 1 d . . . . .
H14A H 0.2951 0.1569 0.5020 0.051 Uiso 1 1 calc R U . . .
H14B H 0.2580 0.1045 0.5540 0.051 Uiso 1 1 calc R U . . .
H14C H 0.2780 0.0698 0.4868 0.051 Uiso 1 1 calc R U . . .
C15 C 0.41701(16) 0.07493(17) 0.48965(13) 0.0381(7) Uani 1 1 d . . . . .
H15A H 0.3983 0.0372 0.4601 0.057 Uiso 1 1 calc R U . . .
H15B H 0.4639 0.0585 0.5050 0.057 Uiso 1 1 calc R U . . .
H15C H 0.4218 0.1240 0.4683 0.057 Uiso 1 1 calc R U . . .
C16 C 0.46950(14) 0.09969(15) 0.64659(12) 0.0274(6) Uani 1 1 d . . . . .
H16 H 0.4585 0.0442 0.6451 0.033 Uiso 1 1 calc R U . . .
C17 C 0.47361(16) 0.12403(18) 0.71567(13) 0.0377(7) Uani 1 1 d . . . . .
H17A H 0.5171 0.1033 0.7347 0.057 Uiso 1 1 calc R U . . .
H17B H 0.4318 0.1047 0.7383 0.057 Uiso 1 1 calc R U . . .
H17C H 0.4745 0.1796 0.7182 0.057 Uiso 1 1 calc R U . . .
C18 C 0.54135(14) 0.11257(16) 0.61473(13) 0.0312(7) Uani 1 1 d . . . . .
H18A H 0.5510 0.1672 0.6121 0.047 Uiso 1 1 calc R U . . .
H18B H 0.5402 0.0910 0.5723 0.047 Uiso 1 1 calc R U . . .
H18C H 0.5791 0.0879 0.6392 0.047 Uiso 1 1 calc R U . . .
C19 C 0.44147(15) 0.45739(15) 0.58255(13) 0.0292(6) Uani 1 1 d . . . . .
H19 H 0.4585 0.4481 0.5387 0.035 Uiso 1 1 calc R U . . .
C20 C 0.48177(19) 0.52779(17) 0.60633(17) 0.0524(9) Uani 1 1 d . . . . .
H20A H 0.4729 0.5705 0.5779 0.079 Uiso 1 1 calc R U . . .
H20B H 0.5331 0.5169 0.6077 0.079 Uiso 1 1 calc R U . . .
H20C H 0.4650 0.5408 0.6486 0.079 Uiso 1 1 calc R U . . .
C21 C 0.36198(15) 0.47621(16) 0.57780(14) 0.0349(7) Uani 1 1 d . . . . .
H21A H 0.3449 0.4953 0.6184 0.052 Uiso 1 1 calc R U . . .
H21B H 0.3353 0.4303 0.5665 0.052 Uiso 1 1 calc R U . . .
H21C H 0.3547 0.5151 0.5455 0.052 Uiso 1 1 calc R U . . .
C22 C 0.55082(14) 0.37480(16) 0.64806(13) 0.0303(7) Uani 1 1 d . . . . .
H22 H 0.5568 0.4252 0.6690 0.036 Uiso 1 1 calc R U . . .
C23 C 0.57343(16) 0.31471(17) 0.69555(15) 0.0419(8) Uani 1 1 d . . . . .
H23A H 0.5729 0.2646 0.6755 0.063 Uiso 1 1 calc R U . . .
H23B H 0.5402 0.3149 0.7311 0.063 Uiso 1 1 calc R U . . .
H23C H 0.6218 0.3259 0.7106 0.063 Uiso 1 1 calc R U . . .
C24 C 0.59939(16) 0.3747(2) 0.59122(15) 0.0460(8) Uani 1 1 d . . . . .
H24A H 0.6482 0.3872 0.6043 0.069 Uiso 1 1 calc R U . . .
H24B H 0.5826 0.4125 0.5609 0.069 Uiso 1 1 calc R U . . .
H24C H 0.5989 0.3243 0.5717 0.069 Uiso 1 1 calc R U . . .
C25 C 0.48079(14) 0.25064(14) 0.52492(12) 0.0238(6) Uani 1 1 d . . . . .
C26 C 0.57407(16) 0.22632(17) 0.43533(13) 0.0335(7) Uani 1 1 d . . . . .
C27 C 0.53365(18) 0.2406(2) 0.37506(15) 0.0495(9) Uani 1 1 d . . . . .
H27A H 0.4943 0.2042 0.3715 0.074 Uiso 1 1 calc R U . . .
H27B H 0.5660 0.2346 0.3392 0.074 Uiso 1 1 calc R U . . .
H27C H 0.5145 0.2924 0.3754 0.074 Uiso 1 1 calc R U . . .
C28 C 0.60188(19) 0.14472(19) 0.43793(18) 0.0556(10) Uani 1 1 d . . . . .
H28A H 0.6239 0.1354 0.4790 0.083 Uiso 1 1 calc R U . . .
H28B H 0.6375 0.1372 0.4048 0.083 Uiso 1 1 calc R U . . .
H28C H 0.5621 0.1094 0.4317 0.083 Uiso 1 1 calc R U . . .
C29 C 0.63604(16) 0.28113(17) 0.44247(14) 0.0385(8) Uani 1 1 d . . . . .
H29A H 0.6183 0.3334 0.4399 0.058 Uiso 1 1 calc R U . . .
H29B H 0.6708 0.2723 0.4088 0.058 Uiso 1 1 calc R U . . .
H29C H 0.6590 0.2731 0.4833 0.058 Uiso 1 1 calc R U . . .
C30 C 0.35454(14) 0.30010(14) 0.50904(12) 0.0250(6) Uani 1 1 d . . . . .
C31 C 0.29163(15) 0.34362(15) 0.40524(12) 0.0265(6) Uani 1 1 d . . . . .
C32 C 0.22888(16) 0.29104(17) 0.39315(13) 0.0349(7) Uani 1 1 d . . . . .
H32A H 0.2457 0.2384 0.3919 0.052 Uiso 1 1 calc R U . . .
H32B H 0.2068 0.3040 0.3528 0.052 Uiso 1 1 calc R U . . .
H32C H 0.1937 0.2968 0.4269 0.052 Uiso 1 1 calc R U . . .
C33 C 0.34695(15) 0.33714(18) 0.35375(13) 0.0364(7) Uani 1 1 d . . . . .
H33A H 0.3880 0.3694 0.3639 0.055 Uiso 1 1 calc R U . . .
H33B H 0.3261 0.3535 0.3138 0.055 Uiso 1 1 calc R U . . .
H33C H 0.3627 0.2842 0.3502 0.055 Uiso 1 1 calc R U . . .
C34 C 0.26603(19) 0.42490(17) 0.41272(16) 0.0487(9) Uani 1 1 d . . . . .
H34A H 0.2335 0.4281 0.4487 0.073 Uiso 1 1 calc R U . . .
H34B H 0.2409 0.4408 0.3745 0.073 Uiso 1 1 calc R U . . .
H34C H 0.3071 0.4583 0.4198 0.073 Uiso 1 1 calc R U . . .


_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 C25 1.823(3) . ?
Co1 C30 1.832(3) . ?
Co1 P2 2.1697(8) . ?
Co1 P3 2.1881(8) . ?
Co1 P1 2.2709(8) . ?
P1 C7 1.850(3) . ?
P1 C1 1.852(3) . ?
P2 C2 1.830(3) . ?
P2 C16 1.869(3) . ?
P2 C13 1.875(3) . ?
P3 C8 1.823(3) . ?
P3 C22 1.868(3) . ?
P3 C19 1.876(3) . ?
N1 C25 1.173(3) . ?
N1 C26 1.453(3) . ?
N2 C30 1.169(3) . ?
N2 C31 1.451(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.406(4) . ?
C2 C3 1.395(3) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.404(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.513(4) . ?
C13 C14 1.527(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.524(4) . ?
C16 C17 1.534(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.528(4) . ?
C19 C20 1.537(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.514(4) . ?
C22 C23 1.524(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.511(4) . ?
C26 C29 1.517(4) . ?
C26 C28 1.530(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C33 1.513(4) . ?
C31 C34 1.518(4) . ?
C31 C32 1.518(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C25 Co1 C30 88.13(11) . . ?
C25 Co1 P2 94.01(8) . . ?
C30 Co1 P2 117.25(8) . . ?
C25 Co1 P3 96.68(8) . . ?
C30 Co1 P3 111.61(8) . . ?
P2 Co1 P3 130.20(3) . . ?
C25 Co1 P1 177.35(8) . . ?
C30 Co1 P1 89.33(8) . . ?
P2 Co1 P1 86.49(3) . . ?
P3 Co1 P1 84.96(3) . . ?
C7 P1 C1 100.28(11) . . ?
C7 P1 Co1 105.33(9) . . ?
C1 P1 Co1 107.58(9) . . ?
C2 P2 C16 101.64(12) . . ?
C2 P2 C13 97.66(12) . . ?
C16 P2 C13 102.69(12) . . ?
C2 P2 Co1 112.61(8) . . ?
C16 P2 Co1 122.09(9) . . ?
C13 P2 Co1 116.52(9) . . ?
C8 P3 C22 102.22(12) . . ?
C8 P3 C19 104.38(12) . . ?
C22 P3 C19 100.24(13) . . ?
C8 P3 Co1 110.11(9) . . ?
C22 P3 Co1 125.52(9) . . ?
C19 P3 Co1 112.09(9) . . ?
C25 N1 C26 173.5(3) . . ?
C30 N2 C31 176.3(3) . . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 P1 118.34(19) . . ?
C6 C1 P1 123.2(2) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 P2 114.97(18) . . ?
C3 C2 P2 124.4(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 119.0(2) . . ?
C12 C7 P1 124.1(2) . . ?
C8 C7 P1 116.70(19) . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 P3 115.09(18) . . ?
C9 C8 P3 125.5(2) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C15 C13 C14 108.8(2) . . ?
C15 C13 P2 114.77(19) . . ?
C14 C13 P2 109.82(18) . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
P2 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 109.9(2) . . ?
C18 C16 P2 112.19(18) . . ?
C17 C16 P2 109.74(19) . . ?
C18 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
P2 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 109.0(2) . . ?
C21 C19 P3 110.23(19) . . ?
C20 C19 P3 117.6(2) . . ?
C21 C19 H19 106.5 . . ?
C20 C19 H19 106.5 . . ?
P3 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.3(2) . . ?
C24 C22 P3 112.5(2) . . ?
C23 C22 P3 112.0(2) . . ?
C24 C22 H22 106.9 . . ?
C23 C22 H22 106.9 . . ?
P3 C22 H22 106.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 Co1 174.7(2) . . ?
N1 C26 C27 107.7(2) . . ?
N1 C26 C29 108.4(2) . . ?
C27 C26 C29 111.2(3) . . ?
N1 C26 C28 108.9(2) . . ?
C27 C26 C28 111.0(3) . . ?
C29 C26 C28 109.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 Co1 176.7(2) . . ?
N2 C31 C33 107.9(2) . . ?
N2 C31 C34 108.1(2) . . ?
C33 C31 C34 111.3(2) . . ?
N2 C31 C32 107.7(2) . . ?
C33 C31 C32 111.2(2) . . ?
C34 C31 C32 110.4(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_0899a-1_a
_database_code_depnum_ccdc_archive 'CCDC 1967161'
loop_
_audit_author_name
_audit_author_address
'Seji Kim'
;KAIST
South Korea
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H114 Co2 N2 P6'
_chemical_formula_sum            'C68 H114 Co2 N2 P6'
_chemical_formula_weight         1263.29

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.253(2)
_cell_length_b                   20.619(4)
_cell_length_c                   13.678(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.093(7)
_cell_angle_gamma                90
_cell_volume                     3442.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    37477
_cell_measurement_theta_min      2.586
_cell_measurement_theta_max      26.759

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   0.4235
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37477
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.586
_diffrn_reflns_theta_max         26.759
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6692
_reflns_number_gt                5023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²+9.1534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6692
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1833
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.47538(5) 0.51512(3) 0.37099(4) 0.0217(2) Uani 1 1 d . . . . .
P1 P 0.52102(10) 0.43910(5) 0.48069(8) 0.0207(3) Uani 1 1 d . . . . .
P2 P 0.63807(11) 0.50436(6) 0.31810(8) 0.0262(3) Uani 1 1 d . . . . .
P3 P 0.32998(10) 0.45729(6) 0.32547(8) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.4087(3) 0.6332(2) 0.2653(3) 0.0278(9) Uani 1 1 d . . . . .
C1 C 0.6517(4) 0.4030(2) 0.4508(3) 0.0239(10) Uani 1 1 d . . . . .
C2 C 0.7081(4) 0.4338(2) 0.3778(3) 0.0266(10) Uani 1 1 d . . . . .
C3 C 0.8095(4) 0.4091(2) 0.3563(4) 0.0342(12) Uani 1 1 d . . . . .
H3A H 0.8478 0.4298 0.3075 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8552(4) 0.3556(2) 0.4038(4) 0.0349(12) Uani 1 1 d . . . . .
H4A H 0.9238 0.3393 0.3873 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8004(4) 0.3256(2) 0.4761(4) 0.0327(11) Uani 1 1 d . . . . .
H5A H 0.8317 0.2888 0.5097 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7007(4) 0.3491(2) 0.4991(3) 0.0293(11) Uani 1 1 d . . . . .
H6A H 0.6642 0.3282 0.5489 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4290(4) 0.3692(2) 0.4549(3) 0.0267(10) Uani 1 1 d . . . . .
C8 C 0.3456(4) 0.3758(2) 0.3794(3) 0.0273(10) Uani 1 1 d . . . . .
C9 C 0.2761(4) 0.3233(2) 0.3547(4) 0.0353(12) Uani 1 1 d . . . . .
H9A H 0.2205 0.3273 0.3021 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2878(5) 0.2658(2) 0.4061(4) 0.0391(13) Uani 1 1 d . . . . .
H10A H 0.2412 0.2302 0.3878 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3663(5) 0.2599(2) 0.4834(4) 0.0382(13) Uani 1 1 d . . . . .
H11A H 0.3728 0.2207 0.5199 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4362(4) 0.3112(2) 0.5081(4) 0.0329(11) Uani 1 1 d . . . . .
H12A H 0.4900 0.3069 0.5621 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7353(4) 0.5730(2) 0.3547(4) 0.0329(11) Uani 1 1 d . . . . .
H13A H 0.7225 0.5834 0.4242 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7053(5) 0.6350(3) 0.2965(5) 0.0452(14) Uani 1 1 d . . . . .
H14A H 0.7569 0.6695 0.3178 0.068 Uiso 1 1 calc R U . . .
H14B H 0.6308 0.6483 0.3081 0.068 Uiso 1 1 calc R U . . .
H14C H 0.7091 0.6266 0.2263 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8566(4) 0.5609(3) 0.3557(4) 0.0414(13) Uani 1 1 d . . . . .
H15A H 0.8966 0.6005 0.3761 0.062 Uiso 1 1 calc R U . . .
H15B H 0.8742 0.5486 0.2897 0.062 Uiso 1 1 calc R U . . .
H15C H 0.8778 0.5258 0.4018 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6644(5) 0.4913(3) 0.1858(4) 0.0405(13) Uani 1 1 d . . . . .
H16A H 0.7420 0.5041 0.1784 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5907(5) 0.5347(3) 0.1195(4) 0.0541(17) Uani 1 1 d . . . . .
H17A H 0.6057 0.5278 0.0511 0.081 Uiso 1 1 calc R U . . .
H17B H 0.6047 0.5802 0.1373 0.081 Uiso 1 1 calc R U . . .
H17C H 0.5139 0.5242 0.1271 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6511(6) 0.4208(3) 0.1555(4) 0.0550(17) Uani 1 1 d . . . . .
H18A H 0.6661 0.4160 0.0867 0.082 Uiso 1 1 calc R U . . .
H18B H 0.5759 0.4067 0.1633 0.082 Uiso 1 1 calc R U . . .
H18C H 0.7026 0.3940 0.1970 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2729(4) 0.4398(2) 0.1964(3) 0.0313(11) Uani 1 1 d . . . . .
H19A H 0.1982 0.4207 0.1993 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3414(5) 0.3912(3) 0.1458(4) 0.0441(14) Uani 1 1 d . . . . .
H20A H 0.3082 0.3835 0.0789 0.066 Uiso 1 1 calc R U . . .
H20B H 0.3445 0.3503 0.1825 0.066 Uiso 1 1 calc R U . . .
H20C H 0.4157 0.4082 0.1432 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2608(5) 0.5012(3) 0.1344(4) 0.0430(14) Uani 1 1 d . . . . .
H21A H 0.2305 0.4901 0.0678 0.064 Uiso 1 1 calc R U . . .
H21B H 0.3328 0.5215 0.1318 0.064 Uiso 1 1 calc R U . . .
H21C H 0.2114 0.5314 0.1638 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2024(4) 0.4845(2) 0.3831(3) 0.0300(11) Uani 1 1 d . . . . .
H22A H 0.2272 0.4925 0.4537 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1603(4) 0.5499(3) 0.3442(4) 0.0374(12) Uani 1 1 d . . . . .
H23A H 0.0948 0.5619 0.3763 0.056 Uiso 1 1 calc R U . . .
H23B H 0.1418 0.5470 0.2731 0.056 Uiso 1 1 calc R U . . .
H23C H 0.2172 0.5829 0.3581 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1087(4) 0.4372(3) 0.3848(4) 0.0418(13) Uani 1 1 d . . . . .
H24A H 0.0490 0.4572 0.4173 0.063 Uiso 1 1 calc R U . . .
H24B H 0.1339 0.3981 0.4209 0.063 Uiso 1 1 calc R U . . .
H24C H 0.0823 0.4254 0.3174 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4323(4) 0.5896(3) 0.2994(4) 0.0284(11) Uani 1 1 d . . . . .
C26 C 0.3680(5) 0.6913(3) 0.2041(4) 0.0391(13) Uani 1 1 d . . . . .
C27 C 0.3781(6) 0.6746(3) 0.0958(4) 0.0529(16) Uani 1 1 d . . . . .
H27A H 0.4555 0.6687 0.0851 0.079 Uiso 1 1 calc R U . . .
H27B H 0.3474 0.7101 0.0542 0.079 Uiso 1 1 calc R U . . .
H27C H 0.3378 0.6345 0.0790 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4368(7) 0.7504(3) 0.2330(5) 0.0621(19) Uani 1 1 d . . . . .
H28A H 0.5132 0.7420 0.2208 0.093 Uiso 1 1 calc R U . . .
H28B H 0.4326 0.7595 0.3028 0.093 Uiso 1 1 calc R U . . .
H28C H 0.4093 0.7877 0.1940 0.093 Uiso 1 1 calc R U . . .
C29 C 0.2486(6) 0.7021(4) 0.2209(5) 0.069(2) Uani 1 1 d . . . . .
H29A H 0.2428 0.7130 0.2900 0.103 Uiso 1 1 calc R U . . .
H29B H 0.2068 0.6625 0.2043 0.103 Uiso 1 1 calc R U . . .
H29C H 0.2190 0.7378 0.1793 0.103 Uiso 1 1 calc R U . . .
C30 C 0.9821(6) 0.7457(3) 0.3052(6) 0.068(2) Uani 1 1 d . . . . .
H30A H 1.0168 0.7388 0.2442 0.103 Uiso 1 1 calc R U . . .
H30B H 0.9023 0.7471 0.2908 0.103 Uiso 1 1 calc R U . . .
H30C H 1.0017 0.7101 0.3509 0.103 Uiso 1 1 calc R U . . .
C31 C 1.0215(6) 0.8096(3) 0.3513(5) 0.0574(17) Uani 1 1 d . . . . .
H31A H 1.1023 0.8082 0.3636 0.069 Uiso 1 1 calc R U . . .
H31B H 1.0028 0.8450 0.3039 0.069 Uiso 1 1 calc R U . . .
C32 C 0.9734(6) 0.8252(3) 0.4463(5) 0.0597(18) Uani 1 1 d . . . . .
H32A H 0.8925 0.8232 0.4350 0.072 Uiso 1 1 calc R U . . .
H32B H 0.9968 0.7914 0.4951 0.072 Uiso 1 1 calc R U . . .
C33 C 1.0049(7) 0.8902(4) 0.4888(5) 0.071(2) Uani 1 1 d . . . . .
H33A H 0.9833 0.9240 0.4393 0.085 Uiso 1 1 calc R U . . .
H33B H 1.0856 0.8919 0.5019 0.085 Uiso 1 1 calc R U . . .
C34 C 0.9538(7) 0.9064(5) 0.5828(5) 0.086(3) Uani 1 1 d . . . . .
H34A H 0.9789 0.9493 0.6062 0.129 Uiso 1 1 calc R U . . .
H34B H 0.9757 0.8737 0.6329 0.129 Uiso 1 1 calc R U . . .
H34C H 0.8738 0.9066 0.5702 0.129 Uiso 1 1 calc R U . . .


_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 C25 1.873(6) . ?
Co1 P3 2.1879(14) . ?
Co1 P2 2.1915(14) . ?
Co1 P1 2.2074(13) . ?
Co1 P1 2.2343(12) 3_666 ?
P1 C1 1.844(5) . ?
P1 C7 1.845(5) . ?
P1 Co1 2.2344(12) 3_666 ?
P1 P1 2.627(2) 3_666 ?
P2 C2 1.843(5) . ?
P2 C16 1.885(5) . ?
P2 C13 1.889(5) . ?
P3 C8 1.838(5) . ?
P3 C19 1.876(5) . ?
P3 C22 1.897(5) . ?
N1 C25 1.042(6) . ?
N1 C26 1.520(6) . ?
C1 C6 1.400(6) . ?
C1 C2 1.414(6) . ?
C2 C3 1.399(7) . ?
C3 C4 1.373(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C12 1.399(7) . ?
C8 C9 1.400(7) . ?
C9 C10 1.379(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.371(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C15 1.506(7) . ?
C13 C14 1.532(7) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.514(8) . ?
C16 C18 1.518(8) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.514(7) . ?
C19 C21 1.523(7) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.509(7) . ?
C22 C23 1.522(7) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C28 1.513(8) . ?
C26 C29 1.518(9) . ?
C26 C27 1.536(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.520(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.509(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.498(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C25 Co1 P3 96.53(15) . . ?
C25 Co1 P2 97.64(14) . . ?
P3 Co1 P2 126.33(5) . . ?
C25 Co1 P1 168.75(14) . . ?
P3 Co1 P1 87.54(5) . . ?
P2 Co1 P1 88.25(5) . . ?
C25 Co1 P1 96.32(14) . 3_666 ?
P3 Co1 P1 116.01(5) . 3_666 ?
P2 Co1 P1 113.41(5) . 3_666 ?
P1 Co1 P1 72.51(5) . 3_666 ?
C1 P1 C7 99.8(2) . . ?
C1 P1 Co1 107.98(14) . . ?
C7 P1 Co1 108.12(16) . . ?
C1 P1 Co1 115.10(14) . 3_666 ?
C7 P1 Co1 117.79(14) . 3_666 ?
Co1 P1 Co1 107.49(5) . 3_666 ?
C1 P1 P1 128.33(16) . 3_666 ?
C7 P1 P1 131.14(16) . 3_666 ?
Co1 P1 P1 54.22(4) . 3_666 ?
Co1 P1 P1 53.27(4) 3_666 3_666 ?
C2 P2 C16 101.6(2) . . ?
C2 P2 C13 102.5(2) . . ?
C16 P2 C13 101.7(2) . . ?
C2 P2 Co1 109.57(15) . . ?
C16 P2 Co1 124.72(19) . . ?
C13 P2 Co1 114.03(16) . . ?
C8 P3 C19 102.6(2) . . ?
C8 P3 C22 99.5(2) . . ?
C19 P3 C22 101.3(2) . . ?
C8 P3 Co1 109.34(17) . . ?
C19 P3 Co1 126.80(17) . . ?
C22 P3 Co1 113.62(16) . . ?
C25 N1 C26 172.3(5) . . ?
C6 C1 C2 118.2(4) . . ?
C6 C1 P1 124.1(3) . . ?
C2 C1 P1 117.6(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 P2 125.6(4) . . ?
C1 C2 P2 115.5(3) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 H6A 119.2 . . ?
C1 C6 H6A 119.2 . . ?
C8 C7 C12 118.5(4) . . ?
C8 C7 P1 117.5(3) . . ?
C12 C7 P1 124.0(4) . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 P3 115.4(3) . . ?
C9 C8 P3 124.8(4) . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 121.2(5) . . ?
C11 C12 H12A 119.4 . . ?
C7 C12 H12A 119.4 . . ?
C15 C13 C14 109.5(4) . . ?
C15 C13 P2 118.5(4) . . ?
C14 C13 P2 111.8(4) . . ?
C15 C13 H13A 105.3 . . ?
C14 C13 H13A 105.3 . . ?
P2 C13 H13A 105.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 111.0(5) . . ?
C17 C16 P2 110.3(4) . . ?
C18 C16 P2 112.0(4) . . ?
C17 C16 H16A 107.8 . . ?
C18 C16 H16A 107.8 . . ?
P2 C16 H16A 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.0(4) . . ?
C20 C19 P3 112.5(4) . . ?
C21 C19 P3 111.9(3) . . ?
C20 C19 H19A 107.7 . . ?
C21 C19 H19A 107.7 . . ?
P3 C19 H19A 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.1(4) . . ?
C24 C22 P3 118.1(3) . . ?
C23 C22 P3 112.5(3) . . ?
C24 C22 H22A 104.9 . . ?
C23 C22 H22A 104.9 . . ?
P3 C22 H22A 104.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 Co1 175.1(4) . . ?
C28 C26 C29 111.4(6) . . ?
C28 C26 N1 110.0(5) . . ?
C29 C26 N1 107.8(4) . . ?
C28 C26 C27 110.0(5) . . ?
C29 C26 C27 109.9(5) . . ?
N1 C26 C27 107.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C30 114.1(6) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 114.7(6) . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 114.4(7) . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         2.426
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_0389a-1
_database_code_depnum_ccdc_archive 'CCDC 1967160'
loop_
_audit_author_name
_audit_author_address
'Seji Kim'
;KAIST
South Korea
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H72 Br2 Co2 P6'
_chemical_formula_sum            'C48 H72 Br2 Co2 P6'
_chemical_formula_weight         1112.55

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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'

_cell_length_a                   14.9333(6)
_cell_length_b                   16.2042(6)
_cell_length_c                   21.3319(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5161.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    133610
_cell_measurement_theta_min      2.086
_cell_measurement_theta_max      29.137

_exptl_crystal_description       platy
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   0.6739
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.408
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133610
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         29.137
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13801
_reflns_number_gt                11290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.006(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13801
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br2 Br -0.18838(3) 0.69582(3) 0.11418(2) 0.02839(12) Uani 1 1 d . . . . .
Br1 Br 0.22978(3) 0.29251(3) 0.14012(2) 0.02818(12) Uani 1 1 d . . . . .
Co1 Co 0.21469(4) 0.43672(3) 0.13403(3) 0.01742(13) Uani 1 1 d . . . . .
Co2 Co -0.17340(4) 0.55250(3) 0.09986(3) 0.01772(13) Uani 1 1 d . . . . .
P4 P -0.05548(7) 0.47499(7) 0.11954(5) 0.0163(2) Uani 1 1 d . . . . .
P3 P 0.25636(8) 0.50257(7) 0.04607(5) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.25539(8) 0.51173(7) 0.21852(5) 0.0183(2) Uani 1 1 d . . . . .
P1 P 0.09085(7) 0.51008(6) 0.13403(5) 0.0163(2) Uani 1 1 d . . . . .
P5 P -0.16764(8) 0.50326(7) 0.00103(5) 0.0191(2) Uani 1 1 d . . . . .
P6 P -0.24610(8) 0.47474(7) 0.17093(5) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.0797(3) 0.5657(2) 0.2091(2) 0.0159(9) Uani 1 1 d . . . . .
C2 C 0.1550(3) 0.5643(3) 0.2482(2) 0.0209(10) Uani 1 1 d . . . . .
C3 C 0.1501(3) 0.6024(3) 0.3070(2) 0.0252(11) Uani 1 1 d . . . . .
H3 H 0.2007 0.6008 0.3340 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0007(3) 0.6445(3) 0.2874(2) 0.0244(10) Uani 1 1 d . . . . .
H5 H -0.0537 0.6720 0.3007 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0023(3) 0.6070(3) 0.2295(2) 0.0226(10) Uani 1 1 d . . . . .
H6 H -0.0487 0.6092 0.2030 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0738(3) 0.6421(3) 0.3264(2) 0.0282(11) Uani 1 1 d . . . . .
H4 H 0.0719 0.6678 0.3664 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1813(3) 0.5915(3) 0.0372(2) 0.0188(9) Uani 1 1 d . . . . .
C7 C 0.1057(3) 0.5948(2) 0.0770(2) 0.0176(9) Uani 1 1 d . . . . .
C9 C 0.1938(3) 0.6555(3) -0.0056(2) 0.0268(11) Uani 1 1 d . . . . .
H9 H 0.2433 0.6536 -0.0335 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0629(3) 0.7255(3) 0.0318(2) 0.0260(11) Uani 1 1 d . . . . .
H11 H 0.0236 0.7716 0.0306 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1351(4) 0.7222(3) -0.0082(2) 0.0317(12) Uani 1 1 d . . . . .
H10 H 0.1449 0.7654 -0.0376 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0472(3) 0.6615(3) 0.0741(2) 0.0212(10) Uani 1 1 d . . . . .
H12 H -0.0035 0.6634 0.1009 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2933(3) 0.4504(3) 0.2865(2) 0.0242(10) Uani 1 1 d . . . . .
H13 H 0.3074 0.4890 0.3217 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3838(3) 0.6256(3) 0.2735(2) 0.0278(11) Uani 1 1 d . . . . .
H18A H 0.4255 0.6708 0.2648 0.042 Uiso 1 1 calc R U . . .
H18B H 0.4165 0.5792 0.2921 0.042 Uiso 1 1 calc R U . . .
H18C H 0.3376 0.6445 0.3028 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3398(3) 0.5979(3) 0.2127(2) 0.0229(10) Uani 1 1 d . . . . .
H16 H 0.3891 0.5772 0.1852 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3788(4) 0.4032(3) 0.2692(3) 0.0346(13) Uani 1 1 d . . . . .
H15A H 0.3982 0.3700 0.3052 0.052 Uiso 1 1 calc R U . . .
H15B H 0.4260 0.4425 0.2581 0.052 Uiso 1 1 calc R U . . .
H15C H 0.3667 0.3669 0.2335 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2982(3) 0.6722(3) 0.1786(2) 0.0283(11) Uani 1 1 d . . . . .
H17A H 0.2535 0.6983 0.2058 0.042 Uiso 1 1 calc R U . . .
H17B H 0.2693 0.6534 0.1399 0.042 Uiso 1 1 calc R U . . .
H17C H 0.3452 0.7122 0.1684 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2199(4) 0.3911(3) 0.3081(2) 0.0331(12) Uani 1 1 d . . . . .
H14A H 0.2084 0.3502 0.2752 0.050 Uiso 1 1 calc R U . . .
H14B H 0.1649 0.4221 0.3166 0.050 Uiso 1 1 calc R U . . .
H14C H 0.2393 0.3628 0.3464 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2416(3) 0.4483(3) -0.0299(2) 0.0218(9) Uani 1 1 d . . . . .
H19 H 0.2667 0.4839 -0.0639 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2933(4) 0.3670(3) -0.0291(2) 0.0337(12) Uani 1 1 d . . . . .
H21A H 0.2739 0.3338 0.0068 0.051 Uiso 1 1 calc R U . . .
H21B H 0.3575 0.3783 -0.0256 0.051 Uiso 1 1 calc R U . . .
H21C H 0.2815 0.3366 -0.0679 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1430(3) 0.4328(4) -0.0438(2) 0.0369(13) Uani 1 1 d . . . . .
H20A H 0.1372 0.4045 -0.0842 0.055 Uiso 1 1 calc R U . . .
H20B H 0.1111 0.4856 -0.0454 0.055 Uiso 1 1 calc R U . . .
H20C H 0.1172 0.3983 -0.0106 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3740(3) 0.5434(3) 0.0417(2) 0.0263(11) Uani 1 1 d . . . . .
H22 H 0.3751 0.5948 0.0677 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4377(3) 0.4831(3) 0.0730(2) 0.0307(12) Uani 1 1 d . . . . .
H24A H 0.4428 0.4332 0.0474 0.046 Uiso 1 1 calc R U . . .
H24B H 0.4147 0.4685 0.1146 0.046 Uiso 1 1 calc R U . . .
H24C H 0.4969 0.5088 0.0774 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4100(3) 0.5677(3) -0.0232(3) 0.0376(13) Uani 1 1 d . . . . .
H23A H 0.4709 0.5897 -0.0189 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3711 0.6099 -0.0417 0.056 Uiso 1 1 calc R U . . .
H23C H 0.4111 0.5190 -0.0504 0.056 Uiso 1 1 calc R U . . .
C26 C -0.1016(3) 0.4074(3) 0.0040(2) 0.0184(9) Uani 1 1 d . . . . .
C25 C -0.0485(3) 0.3953(2) 0.0579(2) 0.0171(9) Uani 1 1 d . . . . .
C27 C -0.1008(3) 0.3470(3) -0.0430(2) 0.0256(11) Uani 1 1 d . . . . .
H27 H -0.1355 0.3549 -0.0798 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0026(3) 0.3237(3) 0.0642(2) 0.0216(10) Uani 1 1 d . . . . .
H30 H 0.0383 0.3156 0.1005 0.026 Uiso 1 1 calc R U . . .
C29 C 0.0011(4) 0.2641(3) 0.0171(2) 0.0297(12) Uani 1 1 d . . . . .
H29 H 0.0355 0.2151 0.0215 0.036 Uiso 1 1 calc R U . . .
C28 C -0.0504(3) 0.2761(3) -0.0365(2) 0.0290(12) Uani 1 1 d . . . . .
H28 H -0.0508 0.2356 -0.0687 0.035 Uiso 1 1 calc R U . . .
C33 C -0.1792(3) 0.3767(3) 0.2729(2) 0.0274(11) Uani 1 1 d . . . . .
H33 H -0.2381 0.3778 0.2898 0.033 Uiso 1 1 calc R U . . .
C32 C -0.1618(3) 0.4176(3) 0.2164(2) 0.0216(10) Uani 1 1 d . . . . .
C31 C -0.0741(3) 0.4149(3) 0.1920(2) 0.0173(9) Uani 1 1 d . . . . .
C36 C -0.0071(3) 0.3715(3) 0.2242(2) 0.0213(10) Uani 1 1 d . . . . .
H36 H 0.0517 0.3689 0.2073 0.026 Uiso 1 1 calc R U . . .
C35 C -0.0262(3) 0.3322(3) 0.2806(2) 0.0242(10) Uani 1 1 d . . . . .
H35 H 0.0197 0.3037 0.3026 0.029 Uiso 1 1 calc R U . . .
C34 C -0.1126(3) 0.3347(3) 0.3046(2) 0.0286(11) Uani 1 1 d . . . . .
H34 H -0.1260 0.3075 0.3430 0.034 Uiso 1 1 calc R U . . .
C37 C -0.0912(3) 0.5685(3) -0.0488(2) 0.0238(10) Uani 1 1 d . . . . .
H37 H -0.0340 0.5734 -0.0248 0.029 Uiso 1 1 calc R U . . .
C39 C -0.0660(4) 0.5315(3) -0.1120(2) 0.0373(13) Uani 1 1 d . . . . .
H39A H -0.1191 0.5293 -0.1389 0.056 Uiso 1 1 calc R U . . .
H39B H -0.0427 0.4755 -0.1058 0.056 Uiso 1 1 calc R U . . .
H39C H -0.0200 0.5657 -0.1319 0.056 Uiso 1 1 calc R U . . .
C38 C -0.1254(4) 0.6568(3) -0.0576(3) 0.0400(14) Uani 1 1 d . . . . .
H38A H -0.0774 0.6911 -0.0750 0.060 Uiso 1 1 calc R U . . .
H38B H -0.1442 0.6792 -0.0170 0.060 Uiso 1 1 calc R U . . .
H38C H -0.1764 0.6566 -0.0865 0.060 Uiso 1 1 calc R U . . .
C40 C -0.2655(3) 0.4829(3) -0.0507(2) 0.0260(11) Uani 1 1 d . . . . .
H40 H -0.2436 0.4780 -0.0948 0.031 Uiso 1 1 calc R U . . .
C41 C -0.3179(3) 0.4046(3) -0.0345(2) 0.0337(12) Uani 1 1 d . . . . .
H41A H -0.3453 0.4108 0.0070 0.050 Uiso 1 1 calc R U . . .
H41B H -0.2772 0.3572 -0.0342 0.050 Uiso 1 1 calc R U . . .
H41C H -0.3649 0.3958 -0.0658 0.050 Uiso 1 1 calc R U . . .
C42 C -0.3286(4) 0.5560(3) -0.0469(3) 0.0427(14) Uani 1 1 d . . . . .
H42A H -0.3804 0.5462 -0.0740 0.064 Uiso 1 1 calc R U . . .
H42B H -0.2973 0.6060 -0.0606 0.064 Uiso 1 1 calc R U . . .
H42C H -0.3488 0.5630 -0.0035 0.064 Uiso 1 1 calc R U . . .
C48 C -0.2774(3) 0.3204(3) 0.1170(2) 0.0297(11) Uani 1 1 d . . . . .
H48A H -0.2474 0.2885 0.1499 0.045 Uiso 1 1 calc R U . . .
H48B H -0.2327 0.3412 0.0873 0.045 Uiso 1 1 calc R U . . .
H48C H -0.3201 0.2849 0.0948 0.045 Uiso 1 1 calc R U . . .
C46 C -0.3273(3) 0.3929(3) 0.1465(2) 0.0242(10) Uani 1 1 d . . . . .
H46 H -0.3652 0.4175 0.1127 0.029 Uiso 1 1 calc R U . . .
C43 C -0.3077(3) 0.5334(3) 0.2321(2) 0.0269(11) Uani 1 1 d . . . . .
H43 H -0.3343 0.4928 0.2621 0.032 Uiso 1 1 calc R U . . .
C47 C -0.3918(3) 0.3607(3) 0.1970(3) 0.0368(13) Uani 1 1 d . . . . .
H47A H -0.4316 0.3192 0.1786 0.055 Uiso 1 1 calc R U . . .
H47B H -0.4276 0.4067 0.2133 0.055 Uiso 1 1 calc R U . . .
H47C H -0.3574 0.3359 0.2312 0.055 Uiso 1 1 calc R U . . .
C45 C -0.2451(4) 0.5897(3) 0.2689(2) 0.0329(12) Uani 1 1 d . . . . .
H45A H -0.2176 0.6297 0.2403 0.049 Uiso 1 1 calc R U . . .
H45B H -0.1983 0.5565 0.2889 0.049 Uiso 1 1 calc R U . . .
H45C H -0.2793 0.6191 0.3011 0.049 Uiso 1 1 calc R U . . .
C44 C -0.3836(3) 0.5824(3) 0.2031(3) 0.0393(14) Uani 1 1 d . . . . .
H44A H -0.4180 0.6097 0.2362 0.059 Uiso 1 1 calc R U . . .
H44B H -0.4229 0.5451 0.1796 0.059 Uiso 1 1 calc R U . . .
H44C H -0.3590 0.6241 0.1746 0.059 Uiso 1 1 calc R U . . .


_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
Br2 Co2 2.3531(7) . ?
Br1 Co1 2.3512(7) . ?
Co1 P1 2.1984(12) . ?
Co1 P3 2.2464(12) . ?
Co1 P2 2.2573(13) . ?
Co2 P4 2.2033(12) . ?
Co2 P6 2.2504(13) . ?
Co2 P5 2.2558(13) . ?
P4 C25 1.845(4) . ?
P4 C31 1.847(4) . ?
P4 P1 2.2790(15) . ?
P3 C8 1.835(4) . ?
P3 C19 1.857(4) . ?
P3 C22 1.879(5) . ?
P2 C2 1.838(5) . ?
P2 C13 1.847(5) . ?
P2 C16 1.885(5) . ?
P1 C1 1.844(4) . ?
P1 C7 1.848(4) . ?
P5 C26 1.841(4) . ?
P5 C40 1.860(5) . ?
P5 C37 1.884(5) . ?
P6 C32 1.839(5) . ?
P6 C43 1.859(5) . ?
P6 C46 1.870(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.373(6) . ?
C5 C6 1.378(6) . ?
C5 C4 1.390(6) . ?
C8 C9 1.394(6) . ?
C8 C7 1.413(6) . ?
C7 C12 1.391(6) . ?
C9 C10 1.393(6) . ?
C11 C10 1.377(7) . ?
C11 C12 1.394(6) . ?
C13 C15 1.532(7) . ?
C13 C14 1.530(7) . ?
C18 C16 1.521(6) . ?
C16 C17 1.539(6) . ?
C19 C20 1.523(6) . ?
C19 C21 1.527(6) . ?
C22 C24 1.520(6) . ?
C22 C23 1.536(7) . ?
C26 C27 1.401(6) . ?
C26 C25 1.411(6) . ?
C25 C30 1.395(6) . ?
C27 C28 1.380(7) . ?
C30 C29 1.394(6) . ?
C29 C28 1.392(7) . ?
C33 C34 1.382(7) . ?
C33 C32 1.400(6) . ?
C32 C31 1.410(6) . ?
C31 C36 1.402(6) . ?
C36 C35 1.392(6) . ?
C35 C34 1.389(7) . ?
C37 C39 1.523(7) . ?
C37 C38 1.530(7) . ?
C40 C42 1.516(6) . ?
C40 C41 1.530(6) . ?
C48 C46 1.527(6) . ?
C46 C47 1.536(6) . ?
C43 C44 1.517(7) . ?
C43 C45 1.523(7) . ?

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
P1 Co1 P3 88.64(5) . . ?
P1 Co1 P2 86.29(4) . . ?
P3 Co1 P2 109.67(5) . . ?
P1 Co1 Br1 128.17(4) . . ?
P3 Co1 Br1 119.45(4) . . ?
P2 Co1 Br1 117.72(4) . . ?
P4 Co2 P6 86.45(5) . . ?
P4 Co2 P5 86.90(5) . . ?
P6 Co2 P5 116.74(5) . . ?
P4 Co2 Br2 127.87(4) . . ?
P6 Co2 Br2 114.79(4) . . ?
P5 Co2 Br2 118.30(4) . . ?
C25 P4 C31 103.64(19) . . ?
C25 P4 Co2 107.96(15) . . ?
C31 P4 Co2 109.86(14) . . ?
C25 P4 P1 102.53(14) . . ?
C31 P4 P1 99.32(15) . . ?
Co2 P4 P1 130.53(6) . . ?
C8 P3 C19 102.1(2) . . ?
C8 P3 C22 106.8(2) . . ?
C19 P3 C22 103.6(2) . . ?
C8 P3 Co1 106.86(14) . . ?
C19 P3 Co1 118.10(15) . . ?
C22 P3 Co1 117.90(16) . . ?
C2 P2 C13 103.3(2) . . ?
C2 P2 C16 103.0(2) . . ?
C13 P2 C16 104.2(2) . . ?
C2 P2 Co1 107.78(15) . . ?
C13 P2 Co1 114.82(15) . . ?
C16 P2 Co1 121.78(15) . . ?
C1 P1 C7 102.68(19) . . ?
C1 P1 Co1 109.90(14) . . ?
C7 P1 Co1 107.49(15) . . ?
C1 P1 P4 98.80(14) . . ?
C7 P1 P4 102.19(15) . . ?
Co1 P1 P4 132.19(6) . . ?
C26 P5 C40 106.9(2) . . ?
C26 P5 C37 99.7(2) . . ?
C40 P5 C37 103.9(2) . . ?
C26 P5 Co2 106.64(15) . . ?
C40 P5 Co2 125.95(15) . . ?
C37 P5 Co2 110.59(15) . . ?
C32 P6 C43 103.1(2) . . ?
C32 P6 C46 103.5(2) . . ?
C43 P6 C46 103.7(2) . . ?
C32 P6 Co2 107.87(15) . . ?
C43 P6 Co2 115.17(16) . . ?
C46 P6 Co2 121.46(16) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 P1 115.9(3) . . ?
C6 C1 P1 125.2(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 P2 123.8(3) . . ?
C1 C2 P2 117.2(3) . . ?
C4 C3 C2 121.3(4) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C1 121.1(4) . . ?
C3 C4 C5 119.8(4) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 P3 124.8(4) . . ?
C7 C8 P3 117.1(3) . . ?
C12 C7 C8 120.3(4) . . ?
C12 C7 P1 122.1(3) . . ?
C8 C7 P1 117.6(3) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C11 C12 120.3(4) . . ?
C11 C10 C9 119.9(4) . . ?
C7 C12 C11 120.1(4) . . ?
C15 C13 C14 110.8(4) . . ?
C15 C13 P2 109.6(3) . . ?
C14 C13 P2 110.8(3) . . ?
C18 C16 C17 110.3(4) . . ?
C18 C16 P2 116.8(3) . . ?
C17 C16 P2 109.9(3) . . ?
C20 C19 C21 110.4(4) . . ?
C20 C19 P3 111.2(3) . . ?
C21 C19 P3 109.8(3) . . ?
C24 C22 C23 110.0(4) . . ?
C24 C22 P3 109.7(3) . . ?
C23 C22 P3 117.6(3) . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 P5 124.7(4) . . ?
C25 C26 P5 116.5(3) . . ?
C30 C25 C26 120.0(4) . . ?
C30 C25 P4 123.1(4) . . ?
C26 C25 P4 116.9(3) . . ?
C28 C27 C26 121.0(4) . . ?
C29 C30 C25 120.0(4) . . ?
C28 C29 C30 120.2(4) . . ?
C27 C28 C29 120.0(4) . . ?
C34 C33 C32 121.4(5) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 P6 124.4(4) . . ?
C31 C32 P6 117.2(3) . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 P4 124.6(3) . . ?
C32 C31 P4 115.6(3) . . ?
C35 C36 C31 120.5(4) . . ?
C34 C35 C36 119.7(4) . . ?
C33 C34 C35 120.1(4) . . ?
C39 C37 C38 110.0(4) . . ?
C39 C37 P5 115.3(3) . . ?
C38 C37 P5 113.1(3) . . ?
C42 C40 C41 108.5(4) . . ?
C42 C40 P5 108.5(3) . . ?
C41 C40 P5 114.5(3) . . ?
C48 C46 C47 109.5(4) . . ?
C48 C46 P6 110.1(3) . . ?
C47 C46 P6 116.9(3) . . ?
C44 C43 C45 110.8(4) . . ?
C44 C43 P6 110.5(4) . . ?
C45 C43 P6 111.4(3) . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.089

_shelxl_version_number           2013-4



