# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Co-Cl_complex
_database_code_depnum_ccdc_archive 'CCDC 1460754'
_audit_update_record             
;
2016-03-08 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Cl2 Co O P2'
_chemical_formula_sum            'C39 H32 Cl2 Co O P2'
_chemical_formula_weight         708.42

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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   16.8684(9)
_cell_length_b                   10.4873(7)
_cell_length_c                   40.263(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.257(3)
_cell_angle_gamma                90
_cell_volume                     6638.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             2920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151836
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15917
_reflns_number_gt                9475
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0597P)²+8.9199P] 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         15917
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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
Co3 Co 0.29022(3) 0.64857(5) 0.11946(2) 0.01155(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34893(5) 0.78137(9) 0.16534(2) 0.0187(2) Uani 1 1 d . . . . .
Cl2 Cl 0.18036(6) 0.72566(11) 0.07551(2) 0.0276(2) Uani 1 1 d . . . . .
P5 P 0.24413(5) 0.46498(9) 0.14231(2) 0.0124(2) Uani 1 1 d . . . . .
P6 P 0.40154(5) 0.60982(9) 0.09782(2) 0.01138(19) Uani 1 1 d . . . . .
O2 O 0.42152(13) 0.4764(2) 0.16230(6) 0.0126(5) Uani 1 1 d . . . . .
C112 C 0.3912(3) 0.9624(4) 0.05429(11) 0.0270(10) Uani 1 1 d . . . . .
H112 H 0.3718 1.0427 0.0575 0.032 Uiso 1 1 calc R U . . .
C113 C 0.4247(2) 0.9429(4) 0.02797(10) 0.0258(9) Uani 1 1 d . . . . .
H113 H 0.4263 1.0098 0.0131 0.031 Uiso 1 1 calc R U . . .
C114 C 0.4555(2) 0.8258(4) 0.02373(10) 0.0232(9) Uani 1 1 d . . . . .
H114 H 0.4791 0.8143 0.0064 0.028 Uiso 1 1 calc R U . . .
C115 C 0.4517(2) 0.7242(4) 0.04514(9) 0.0187(8) Uani 1 1 d . . . . .
H115 H 0.4725 0.6447 0.0421 0.022 Uiso 1 1 calc R U . . .
C116 C 0.4165(2) 0.7420(3) 0.07134(9) 0.0128(7) Uani 1 1 d . . . . .
C117 C 0.3869(2) 0.8621(4) 0.07561(9) 0.0166(8) Uani 1 1 d . . . . .
H117 H 0.3638 0.8749 0.0931 0.020 Uiso 1 1 calc R U . . .
C118 C 0.3140(2) 0.4653(4) 0.03903(9) 0.0227(9) Uani 1 1 d . . . . .
H118 H 0.2699 0.5221 0.0366 0.027 Uiso 1 1 calc R U . . .
C119 C 0.3039(2) 0.3708(4) 0.01388(10) 0.0262(10) Uani 1 1 d . . . . .
H119 H 0.2531 0.3648 -0.0056 0.031 Uiso 1 1 calc R U . . .
C120 C 0.3683(3) 0.2857(4) 0.01742(10) 0.0276(10) Uani 1 1 d . . . . .
H120 H 0.3611 0.2218 0.0005 0.033 Uiso 1 1 calc R U . . .
C121 C 0.4439(3) 0.2955(4) 0.04621(11) 0.0297(10) Uani 1 1 d . . . . .
H121 H 0.4874 0.2375 0.0488 0.036 Uiso 1 1 calc R U . . .
C122 C 0.4552(2) 0.3905(4) 0.07116(10) 0.0218(9) Uani 1 1 d . . . . .
H122 H 0.5068 0.3974 0.0902 0.026 Uiso 1 1 calc R U . . .
C123 C 0.3906(2) 0.4752(3) 0.06805(9) 0.0140(8) Uani 1 1 d . . . . .
C124 C 0.1837(3) 0.2098(4) 0.06132(11) 0.0314(10) Uani 1 1 d . . . . .
H124 H 0.1578 0.2136 0.0366 0.038 Uiso 1 1 calc R U . . .
C125 C 0.1959(2) 0.3203(4) 0.08136(10) 0.0245(9) Uani 1 1 d . . . . .
H125 H 0.1779 0.3981 0.0700 0.029 Uiso 1 1 calc R U . . .
C126 C 0.2346(2) 0.3163(4) 0.11804(9) 0.0144(8) Uani 1 1 d . . . . .
C127 C 0.2621(2) 0.2002(4) 0.13462(10) 0.0196(8) Uani 1 1 d . . . . .
H127 H 0.2895 0.1964 0.1592 0.024 Uiso 1 1 calc R U . . .
C128 C 0.2487(2) 0.0892(4) 0.11438(11) 0.0247(9) Uani 1 1 d . . . . .
H128 H 0.2664 0.0113 0.1257 0.030 Uiso 1 1 calc R U . . .
C129 C 0.2099(2) 0.0931(4) 0.07804(11) 0.0275(10) Uani 1 1 d . . . . .
H129 H 0.2013 0.0184 0.0647 0.033 Uiso 1 1 calc R U . . .
C130 C 0.1417(2) 0.4841(4) 0.14730(9) 0.0137(8) Uani 1 1 d . . . . .
C131 C 0.1182(2) 0.6060(4) 0.15359(9) 0.0169(8) Uani 1 1 d . . . . .
H131 H 0.1545 0.6744 0.1553 0.020 Uiso 1 1 calc R U . . .
C132 C 0.0408(2) 0.6255(4) 0.15732(9) 0.0206(9) Uani 1 1 d . . . . .
H132 H 0.0256 0.7069 0.1621 0.025 Uiso 1 1 calc R U . . .
C133 C -0.0138(2) 0.5248(4) 0.15403(9) 0.0209(9) Uani 1 1 d . . . . .
H133 H -0.0661 0.5388 0.1562 0.025 Uiso 1 1 calc R U . . .
C134 C 0.0083(2) 0.4037(4) 0.14752(10) 0.0210(9) Uani 1 1 d . . . . .
H134 H -0.0292 0.3362 0.1451 0.025 Uiso 1 1 calc R U . . .
C135 C 0.0866(2) 0.3825(4) 0.14452(9) 0.0181(8) Uani 1 1 d . . . . .
H135 H 0.1022 0.3004 0.1406 0.022 Uiso 1 1 calc R U . . .
C136 C 0.4051(2) 0.4510(3) 0.19295(9) 0.0137(8) Uani 1 1 d . . . . .
C137 C 0.3187(2) 0.4352(4) 0.18708(9) 0.0157(8) Uani 1 1 d . . . . .
C138 C 0.2961(2) 0.4090(4) 0.21631(10) 0.0214(9) Uani 1 1 d . . . . .
H138 H 0.2391 0.3997 0.2134 0.026 Uiso 1 1 calc R U . . .
C139 C 0.3586(2) 0.3967(4) 0.24986(10) 0.0261(10) Uani 1 1 d . . . . .
H139 H 0.3435 0.3774 0.2693 0.031 Uiso 1 1 calc R U . . .
C140 C 0.4694(2) 0.4418(4) 0.22624(9) 0.0146(8) Uani 1 1 d . . . . .
C141 C 0.4435(2) 0.4129(4) 0.25465(9) 0.0230(9) Uani 1 1 d . . . . .
H141 H 0.4845 0.4043 0.2774 0.028 Uiso 1 1 calc R U . . .
C142 C 0.5622(2) 0.4630(4) 0.23126(9) 0.0148(8) Uani 1 1 d . . . . .
C143 C 0.6087(2) 0.3340(4) 0.23769(10) 0.0235(9) Uani 1 1 d . . . . .
H14D H 0.6026 0.2929 0.2579 0.035 Uiso 1 1 calc R U . . .
H14E H 0.6679 0.3476 0.2421 0.035 Uiso 1 1 calc R U . . .
H14F H 0.5845 0.2810 0.2170 0.035 Uiso 1 1 calc R U . . .
C144 C 0.6033(2) 0.5505(4) 0.26369(9) 0.0216(9) Uani 1 1 d . . . . .
H14A H 0.5709 0.6277 0.2606 0.032 Uiso 1 1 calc R U . . .
H14B H 0.6604 0.5705 0.2658 0.032 Uiso 1 1 calc R U . . .
H14C H 0.6042 0.5077 0.2849 0.032 Uiso 1 1 calc R U . . .
C145 C 0.5790(2) 0.6380(4) 0.13581(9) 0.0167(8) Uani 1 1 d . . . . .
H145 H 0.5828 0.6768 0.1157 0.020 Uiso 1 1 calc R U . . .
C146 C 0.6504(2) 0.6294(4) 0.16701(10) 0.0206(9) Uani 1 1 d . . . . .
H146 H 0.7027 0.6595 0.1675 0.025 Uiso 1 1 calc R U . . .
C147 C 0.5020(2) 0.5881(3) 0.13506(9) 0.0132(8) Uani 1 1 d . . . . .
C148 C 0.4994(2) 0.5301(3) 0.16592(9) 0.0128(7) Uani 1 1 d . . . . .
C149 C 0.5683(2) 0.5249(4) 0.19785(9) 0.0150(8) Uani 1 1 d . . . . .
C150 C 0.6436(2) 0.5764(4) 0.19717(9) 0.0196(9) Uani 1 1 d . . . . .
H150 H 0.6915 0.5750 0.2180 0.024 Uiso 1 1 calc R U . . .
Co2 Co 0.78620(3) -0.06902(5) 0.11710(2) 0.01213(12) Uani 1 1 d . . . . .
Cl5 Cl 0.84437(5) -0.20180(9) 0.16310(2) 0.0193(2) Uani 1 1 d . . . . .
Cl6 Cl 0.67669(6) -0.14025(11) 0.07156(3) 0.0307(3) Uani 1 1 d . . . . .
P7 P 0.74063(5) 0.11464(9) 0.14013(2) 0.0122(2) Uani 1 1 d . . . . .
P8 P 0.90047(5) -0.02944(9) 0.09732(2) 0.0125(2) Uani 1 1 d . . . . .
O3 O 0.91913(14) 0.1060(2) 0.16140(6) 0.0143(5) Uani 1 1 d . . . . .
C79 C 1.0647(2) 0.0568(3) 0.19773(9) 0.0132(7) Uani 1 1 d . . . . .
C80 C 0.9965(2) 0.0512(3) 0.16560(9) 0.0118(7) Uani 1 1 d . . . . .
C81 C 0.9999(2) -0.0080(4) 0.13499(9) 0.0136(8) Uani 1 1 d . . . . .
C82 C 1.0774(2) -0.0588(4) 0.13653(9) 0.0173(8) Uani 1 1 d . . . . .
H82 H 1.0821 -0.0983 0.1166 0.021 Uiso 1 1 calc R U . . .
C83 C 1.1477(2) -0.0504(4) 0.16790(10) 0.0204(9) Uani 1 1 d . . . . .
H83 H 1.1999 -0.0820 0.1687 0.024 Uiso 1 1 calc R U . . .
C84 C 1.1407(2) 0.0047(4) 0.19799(9) 0.0194(8) Uani 1 1 d . . . . .
H84 H 1.1883 0.0070 0.2190 0.023 Uiso 1 1 calc R U . . .
C85 C 1.1044(2) 0.2481(4) 0.23802(10) 0.0231(9) Uani 1 1 d . . . . .
H85A H 1.0793 0.3035 0.2179 0.035 Uiso 1 1 calc R U . . .
H85B H 1.1632 0.2345 0.2416 0.035 Uiso 1 1 calc R U . . .
H85C H 1.1000 0.2867 0.2589 0.035 Uiso 1 1 calc R U . . .
C86 C 1.0969(2) 0.0309(4) 0.26347(9) 0.0221(9) Uani 1 1 d . . . . .
H86A H 1.0962 0.0731 0.2845 0.033 Uiso 1 1 calc R U . . .
H86B H 1.1546 0.0117 0.2662 0.033 Uiso 1 1 calc R U . . .
H86C H 1.0648 -0.0467 0.2600 0.033 Uiso 1 1 calc R U . . .
C87 C 1.0570(2) 0.1189(4) 0.23089(9) 0.0155(8) Uani 1 1 d . . . . .
C88 C 0.9637(2) 0.1402(4) 0.22508(9) 0.0164(8) Uani 1 1 d . . . . .
C89 C 0.9364(2) 0.1698(4) 0.25294(9) 0.0235(9) Uani 1 1 d . . . . .
H89 H 0.9766 0.1784 0.2758 0.028 Uiso 1 1 calc R U . . .
C90 C 0.8513(2) 0.1866(4) 0.24760(10) 0.0266(10) Uani 1 1 d . . . . .
H90 H 0.8353 0.2071 0.2668 0.032 Uiso 1 1 calc R U . . .
C91 C 0.7898(2) 0.1731(4) 0.21382(9) 0.0188(8) Uani 1 1 d . . . . .
H91 H 0.7326 0.1820 0.2104 0.023 Uiso 1 1 calc R U . . .
C92 C 0.8143(2) 0.1463(3) 0.18520(9) 0.0144(8) Uani 1 1 d . . . . .
C93 C 0.9009(2) 0.1316(3) 0.19163(9) 0.0131(7) Uani 1 1 d . . . . .
C94 C 0.9562(2) 0.1903(4) 0.07218(9) 0.0179(8) Uani 1 1 d . . . . .
H94 H 1.0068 0.1829 0.0917 0.021 Uiso 1 1 calc R U . . .
C95 C 0.8905(2) 0.1050(4) 0.06786(9) 0.0141(8) Uani 1 1 d . . . . .
C96 C 0.8157(2) 0.1167(4) 0.03829(10) 0.0235(9) Uani 1 1 d . . . . .
H96 H 0.7710 0.0603 0.0352 0.028 Uiso 1 1 calc R U . . .
C97 C 0.8075(2) 0.2116(4) 0.01354(10) 0.0284(10) Uani 1 1 d . . . . .
H97 H 0.7577 0.2184 -0.0064 0.034 Uiso 1 1 calc R U . . .
C98 C 0.8730(2) 0.2963(4) 0.01831(10) 0.0226(9) Uani 1 1 d . . . . .
H98 H 0.8673 0.3604 0.0016 0.027 Uiso 1 1 calc R U . . .
C99 C 0.7061(3) 0.4841(4) 0.07519(11) 0.0281(10) Uani 1 1 d . . . . .
H99 H 0.6976 0.5585 0.0617 0.034 Uiso 1 1 calc R U . . .
C100 C 0.6775(3) 0.3696(4) 0.05862(11) 0.0334(11) Uani 1 1 d . . . . .
H100 H 0.6497 0.3664 0.0340 0.040 Uiso 1 1 calc R U . . .
C101 C 0.6900(2) 0.2590(4) 0.07867(10) 0.0241(9) Uani 1 1 d . . . . .
H101 H 0.6706 0.1816 0.0674 0.029 Uiso 1 1 calc R U . . .
C102 C 0.7474(2) 0.4894(4) 0.11159(11) 0.0251(9) Uani 1 1 d . . . . .
H102 H 0.7667 0.5672 0.1226 0.030 Uiso 1 1 calc R U . . .
C103 C 0.7603(2) 0.3794(4) 0.13179(10) 0.0189(8) Uani 1 1 d . . . . .
H103 H 0.7884 0.3837 0.1564 0.023 Uiso 1 1 calc R U . . .
C104 C 0.7313(2) 0.2622(4) 0.11560(9) 0.0146(8) Uani 1 1 d . . . . .
C105 C 0.8968(2) -0.2828(4) 0.07818(9) 0.0193(8) Uani 1 1 d . . . . .
H105 H 0.8705 -0.2951 0.0946 0.023 Uiso 1 1 calc R U . . .
C106 C 0.9206(2) -0.1615(4) 0.07225(9) 0.0161(8) Uani 1 1 d . . . . .
C107 C 0.9587(2) -0.1433(4) 0.04684(9) 0.0203(9) Uani 1 1 d . . . . .
H107 H 0.9739 -0.0618 0.0423 0.024 Uiso 1 1 calc R U . . .
C108 C 0.9734(2) -0.2467(4) 0.02872(10) 0.0252(10) Uani 1 1 d . . . . .
H108 H 0.9992 -0.2350 0.0121 0.030 Uiso 1 1 calc R U . . .
C109 C 0.9499(2) -0.3671(4) 0.03515(10) 0.0262(10) Uani 1 1 d . . . . .
H109 H 0.9599 -0.4363 0.0228 0.031 Uiso 1 1 calc R U . . .
C110 C 0.9116(3) -0.3862(4) 0.05990(10) 0.0266(9) Uani 1 1 d . . . . .
H110 H 0.8960 -0.4678 0.0642 0.032 Uiso 1 1 calc R U . . .
C111 C 0.9468(2) 0.2866(4) 0.04747(10) 0.0228(9) Uani 1 1 d . . . . .
H111 H 0.9905 0.3448 0.0507 0.027 Uiso 1 1 calc R U . . .
C151 C 0.4836(2) 0.0545(4) 0.15274(9) 0.0204(9) Uani 1 1 d . . . . .
H151 H 0.4318 0.0406 0.1554 0.024 Uiso 1 1 calc R U . . .
C152 C 0.5060(2) 0.1764(4) 0.14652(10) 0.0234(9) Uani 1 1 d . . . . .
H152 H 0.4691 0.2441 0.1447 0.028 Uiso 1 1 calc R U . . .
C153 C 0.5843(2) 0.1974(4) 0.14302(10) 0.0201(8) Uani 1 1 d . . . . .
H153 H 0.6001 0.2796 0.1393 0.024 Uiso 1 1 calc R U . . .
C154 C 0.6384(2) 0.0960(4) 0.14505(9) 0.0129(8) Uani 1 1 d . . . . .
C155 C 0.5375(2) -0.0462(4) 0.15506(10) 0.0210(9) Uani 1 1 d . . . . .
H155 H 0.5221 -0.1280 0.1593 0.025 Uiso 1 1 calc R U . . .
C156 C 0.6149(2) -0.0256(4) 0.15107(9) 0.0167(8) Uani 1 1 d . . . . .
H156 H 0.6511 -0.0940 0.1525 0.020 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
Co3 Cl2 2.2004(10) . ?
Co3 Cl1 2.2375(10) . ?
Co3 P6 2.3742(10) . ?
Co3 P5 2.3824(11) . ?
P5 C137 1.812(3) . ?
P5 C126 1.816(4) . ?
P5 C130 1.821(3) . ?
P6 C123 1.818(4) . ?
P6 C147 1.824(3) . ?
P6 C116 1.822(4) . ?
O2 C148 1.387(4) . ?
O2 C136 1.385(4) . ?
C112 C117 1.376(5) . ?
C112 C113 1.385(5) . ?
C112 H112 0.9300 . ?
C113 C114 1.368(6) . ?
C113 H113 0.9300 . ?
C114 C115 1.386(5) . ?
C114 H114 0.9300 . ?
C115 C116 1.398(5) . ?
C115 H115 0.9300 . ?
C116 C117 1.388(5) . ?
C117 H117 0.9300 . ?
C118 C119 1.383(5) . ?
C118 C123 1.397(5) . ?
C118 H118 0.9300 . ?
C119 C120 1.373(6) . ?
C119 H119 0.9300 . ?
C120 C121 1.382(5) . ?
C120 H120 0.9300 . ?
C121 C122 1.378(5) . ?
C121 H121 0.9300 . ?
C122 C123 1.376(5) . ?
C122 H122 0.9300 . ?
C124 C125 1.385(6) . ?
C124 C129 1.390(6) . ?
C124 H124 0.9300 . ?
C125 C126 1.382(5) . ?
C125 H125 0.9300 . ?
C126 C127 1.386(5) . ?
C127 C128 1.392(5) . ?
C127 H127 0.9300 . ?
C128 C129 1.370(5) . ?
C128 H128 0.9300 . ?
C129 H129 0.9300 . ?
C130 C135 1.391(5) . ?
C130 C131 1.389(5) . ?
C131 C132 1.383(5) . ?
C131 H131 0.9300 . ?
C132 C133 1.376(5) . ?
C132 H132 0.9300 . ?
C133 C134 1.376(6) . ?
C133 H133 0.9300 . ?
C134 C135 1.387(5) . ?
C134 H134 0.9300 . ?
C135 H135 0.9300 . ?
C136 C140 1.388(4) . ?
C136 C137 1.399(5) . ?
C137 C138 1.389(5) . ?
C138 C139 1.386(5) . ?
C138 H138 0.9300 . ?
C139 C141 1.385(5) . ?
C139 H139 0.9300 . ?
C140 C141 1.397(5) . ?
C140 C142 1.521(5) . ?
C141 H141 0.9300 . ?
C142 C149 1.530(5) . ?
C142 C143 1.538(5) . ?
C142 C144 1.539(5) . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C145 C147 1.391(5) . ?
C145 C146 1.393(5) . ?
C145 H145 0.9300 . ?
C146 C150 1.378(5) . ?
C146 H146 0.9300 . ?
C147 C148 1.398(5) . ?
C148 C149 1.386(4) . ?
C149 C150 1.391(5) . ?
C150 H150 0.9300 . ?
Co2 Cl6 2.2081(10) . ?
Co2 Cl5 2.2394(10) . ?
Co2 P8 2.3739(10) . ?
Co2 P7 2.3828(11) . ?
P7 C104 1.812(4) . ?
P7 C154 1.817(3) . ?
P7 C92 1.820(3) . ?
P8 C95 1.810(4) . ?
P8 C106 1.817(4) . ?
P8 C81 1.822(3) . ?
O3 C80 1.378(4) . ?
O3 C93 1.385(4) . ?
C79 C80 1.387(4) . ?
C79 C84 1.390(5) . ?
C79 C87 1.533(5) . ?
C80 C81 1.400(5) . ?
C81 C82 1.393(5) . ?
C82 C83 1.386(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.386(5) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C87 1.546(5) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C87 1.544(5) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.521(5) . ?
C88 C93 1.382(5) . ?
C88 C89 1.394(5) . ?
C89 C90 1.383(5) . ?
C89 H89 0.9300 . ?
C90 C91 1.387(5) . ?
C90 H90 0.9300 . ?
C91 C92 1.386(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.397(5) . ?
C94 C111 1.386(5) . ?
C94 C95 1.386(5) . ?
C94 H94 0.9300 . ?
C95 C96 1.392(5) . ?
C96 C97 1.380(5) . ?
C96 H96 0.9300 . ?
C97 C98 1.376(5) . ?
C97 H97 0.9300 . ?
C98 C111 1.370(5) . ?
C98 H98 0.9300 . ?
C99 C100 1.373(6) . ?
C99 C102 1.377(5) . ?
C99 H99 0.9300 . ?
C100 C101 1.385(6) . ?
C100 H100 0.9300 . ?
C101 C104 1.395(5) . ?
C101 H101 0.9300 . ?
C102 C103 1.382(5) . ?
C102 H102 0.9300 . ?
C103 C104 1.394(5) . ?
C103 H103 0.9300 . ?
C105 C106 1.380(5) . ?
C105 C110 1.384(5) . ?
C105 H105 0.9300 . ?
C106 C107 1.405(5) . ?
C107 C108 1.379(5) . ?
C107 H107 0.9300 . ?
C108 C109 1.375(6) . ?
C108 H108 0.9300 . ?
C109 C110 1.385(5) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C151 C152 1.381(6) . ?
C151 C155 1.374(5) . ?
C151 H151 0.9300 . ?
C152 C153 1.395(5) . ?
C152 H152 0.9300 . ?
C153 C154 1.384(5) . ?
C153 H153 0.9300 . ?
C154 C156 1.383(5) . ?
C155 C156 1.389(5) . ?
C155 H155 0.9300 . ?
C156 H156 0.9300 . ?

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
Cl2 Co3 Cl1 115.28(4) . . ?
Cl2 Co3 P6 108.38(4) . . ?
Cl1 Co3 P6 103.73(4) . . ?
Cl2 Co3 P5 108.06(4) . . ?
Cl1 Co3 P5 107.03(4) . . ?
P6 Co3 P5 114.55(4) . . ?
C137 P5 C126 106.34(17) . . ?
C137 P5 C130 104.64(16) . . ?
C126 P5 C130 104.54(16) . . ?
C137 P5 Co3 108.53(12) . . ?
C126 P5 Co3 117.63(12) . . ?
C130 P5 Co3 114.16(12) . . ?
C123 P6 C147 106.67(16) . . ?
C123 P6 C116 101.97(16) . . ?
C147 P6 C116 106.94(16) . . ?
C123 P6 Co3 118.07(12) . . ?
C147 P6 Co3 110.01(11) . . ?
C116 P6 Co3 112.37(12) . . ?
C148 O2 C136 118.2(2) . . ?
C117 C112 C113 119.5(4) . . ?
C117 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C114 C113 C112 120.5(4) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 120.5(4) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 119.6(4) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C117 C116 C115 119.0(3) . . ?
C117 C116 P6 119.0(3) . . ?
C115 C116 P6 121.8(3) . . ?
C112 C117 C116 120.9(3) . . ?
C112 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C119 C118 C123 119.8(4) . . ?
C119 C118 H118 120.1 . . ?
C123 C118 H118 120.1 . . ?
C118 C119 C120 120.5(4) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 H119 119.8 . . ?
C121 C120 C119 119.6(4) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C122 C121 C120 120.5(4) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C121 C122 C123 120.3(3) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C122 C123 C118 119.4(3) . . ?
C122 C123 P6 123.6(3) . . ?
C118 C123 P6 116.8(3) . . ?
C125 C124 C129 120.1(4) . . ?
C125 C124 H124 120.0 . . ?
C129 C124 H124 120.0 . . ?
C124 C125 C126 120.7(4) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C127 C126 C125 119.2(4) . . ?
C127 C126 P5 123.1(3) . . ?
C125 C126 P5 117.7(3) . . ?
C126 C127 C128 119.9(3) . . ?
C126 C127 H127 120.1 . . ?
C128 C127 H127 120.1 . . ?
C129 C128 C127 120.9(4) . . ?
C129 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?
C128 C129 C124 119.3(4) . . ?
C128 C129 H129 120.4 . . ?
C124 C129 H129 120.4 . . ?
C135 C130 C131 119.5(3) . . ?
C135 C130 P5 122.7(3) . . ?
C131 C130 P5 117.8(3) . . ?
C132 C131 C130 120.0(4) . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C133 C132 C131 120.1(4) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C134 C133 C132 120.6(3) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C133 C134 C135 119.8(4) . . ?
C133 C134 H134 120.1 . . ?
C135 C134 H134 120.1 . . ?
C130 C135 C134 120.0(4) . . ?
C130 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C140 C136 O2 122.3(3) . . ?
C140 C136 C137 123.8(3) . . ?
O2 C136 C137 113.9(3) . . ?
C138 C137 C136 118.0(3) . . ?
C138 C137 P5 124.9(3) . . ?
C136 C137 P5 116.9(3) . . ?
C139 C138 C137 119.9(3) . . ?
C139 C138 H138 120.1 . . ?
C137 C138 H138 120.1 . . ?
C138 C139 C141 120.5(3) . . ?
C138 C139 H139 119.7 . . ?
C141 C139 H139 119.7 . . ?
C136 C140 C141 116.0(3) . . ?
C136 C140 C142 121.6(3) . . ?
C141 C140 C142 122.3(3) . . ?
C139 C141 C140 121.8(3) . . ?
C139 C141 H141 119.1 . . ?
C140 C141 H141 119.1 . . ?
C149 C142 C140 109.8(3) . . ?
C149 C142 C143 109.2(3) . . ?
C140 C142 C143 109.3(3) . . ?
C149 C142 C144 109.9(3) . . ?
C140 C142 C144 109.0(3) . . ?
C143 C142 C144 109.6(3) . . ?
C142 C143 H14D 109.5 . . ?
C142 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C142 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C142 C144 H14A 109.5 . . ?
C142 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C142 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C147 C145 C146 119.4(3) . . ?
C147 C145 H145 120.3 . . ?
C146 C145 H145 120.3 . . ?
C150 C146 C145 120.0(3) . . ?
C150 C146 H146 120.0 . . ?
C145 C146 H146 120.0 . . ?
C145 C147 C148 118.3(3) . . ?
C145 C147 P6 123.6(3) . . ?
C148 C147 P6 117.7(2) . . ?
C149 C148 O2 121.6(3) . . ?
C149 C148 C147 123.7(3) . . ?
O2 C148 C147 114.6(3) . . ?
C148 C149 C150 115.5(3) . . ?
C148 C149 C142 122.1(3) . . ?
C150 C149 C142 122.3(3) . . ?
C146 C150 C149 122.9(3) . . ?
C146 C150 H150 118.6 . . ?
C149 C150 H150 118.6 . . ?
Cl6 Co2 Cl5 117.40(5) . . ?
Cl6 Co2 P8 108.49(4) . . ?
Cl5 Co2 P8 102.74(4) . . ?
Cl6 Co2 P7 107.80(4) . . ?
Cl5 Co2 P7 106.69(4) . . ?
P8 Co2 P7 113.89(4) . . ?
C104 P7 C154 104.67(16) . . ?
C104 P7 C92 106.31(17) . . ?
C154 P7 C92 104.05(15) . . ?
C104 P7 Co2 117.04(12) . . ?
C154 P7 Co2 114.12(12) . . ?
C92 P7 Co2 109.60(12) . . ?
C95 P8 C106 102.80(16) . . ?
C95 P8 C81 106.74(16) . . ?
C106 P8 C81 104.82(16) . . ?
C95 P8 Co2 117.52(11) . . ?
C106 P8 Co2 113.00(12) . . ?
C81 P8 Co2 110.89(11) . . ?
C80 O3 C93 118.3(3) . . ?
C80 C79 C84 116.2(3) . . ?
C80 C79 C87 121.8(3) . . ?
C84 C79 C87 122.0(3) . . ?
O3 C80 C79 121.7(3) . . ?
O3 C80 C81 114.6(3) . . ?
C79 C80 C81 123.7(3) . . ?
C82 C81 C80 118.0(3) . . ?
C82 C81 P8 123.8(3) . . ?
C80 C81 P8 117.9(2) . . ?
C83 C82 C81 119.7(3) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C79 121.8(3) . . ?
C83 C84 H84 119.1 . . ?
C79 C84 H84 119.1 . . ?
C87 C85 H85A 109.5 . . ?
C87 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C87 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C79 109.7(3) . . ?
C88 C87 C85 109.6(3) . . ?
C79 C87 C85 109.4(3) . . ?
C88 C87 C86 109.0(3) . . ?
C79 C87 C86 109.7(3) . . ?
C85 C87 C86 109.2(3) . . ?
C93 C88 C89 116.0(3) . . ?
C93 C88 C87 121.7(3) . . ?
C89 C88 C87 122.3(3) . . ?
C90 C89 C88 122.1(3) . . ?
C90 C89 H89 119.0 . . ?
C88 C89 H89 119.0 . . ?
C91 C90 C89 120.3(3) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C90 C91 C92 119.6(3) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C91 C92 C93 118.3(3) . . ?
C91 C92 P7 124.4(3) . . ?
C93 C92 P7 117.0(2) . . ?
C88 C93 O3 122.2(3) . . ?
C88 C93 C92 123.7(3) . . ?
O3 C93 C92 114.2(3) . . ?
C111 C94 C95 120.1(3) . . ?
C111 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C96 C95 C94 119.1(3) . . ?
C96 C95 P8 118.0(3) . . ?
C94 C95 P8 122.7(3) . . ?
C97 C96 C95 120.3(4) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C96 C97 C98 120.0(4) . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C111 C98 C97 120.4(4) . . ?
C111 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C100 C99 C102 120.3(4) . . ?
C100 C99 H99 119.8 . . ?
C102 C99 H99 119.8 . . ?
C99 C100 C101 119.8(4) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C100 C101 C104 120.8(4) . . ?
C100 C101 H101 119.6 . . ?
C104 C101 H101 119.6 . . ?
C103 C102 C99 120.2(4) . . ?
C103 C102 H102 119.9 . . ?
C99 C102 H102 119.9 . . ?
C104 C103 C102 120.5(3) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C101 118.3(4) . . ?
C103 C104 P7 123.5(3) . . ?
C101 C104 P7 118.1(3) . . ?
C106 C105 C110 120.7(4) . . ?
C106 C105 H105 119.7 . . ?
C110 C105 H105 119.7 . . ?
C105 C106 C107 119.3(4) . . ?
C105 C106 P8 118.8(3) . . ?
C107 C106 P8 121.8(3) . . ?
C108 C107 C106 119.7(4) . . ?
C108 C107 H107 120.1 . . ?
C106 C107 H107 120.1 . . ?
C109 C108 C107 120.2(4) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 120.6(4) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C105 C110 C109 119.4(4) . . ?
C105 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C98 C111 C94 120.1(4) . . ?
C98 C111 H111 120.0 . . ?
C94 C111 H111 120.0 . . ?
C152 C151 C155 120.4(4) . . ?
C152 C151 H151 119.8 . . ?
C155 C151 H151 119.8 . . ?
C151 C152 C153 119.7(4) . . ?
C151 C152 H152 120.1 . . ?
C153 C152 H152 120.1 . . ?
C154 C153 C152 120.0(4) . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C156 C154 C153 119.6(3) . . ?
C156 C154 P7 117.5(3) . . ?
C153 C154 P7 122.9(3) . . ?
C151 C155 C156 119.9(4) . . ?
C151 C155 H155 120.0 . . ?
C156 C155 H155 120.0 . . ?
C154 C156 C155 120.2(4) . . ?
C154 C156 H156 119.9 . . ?
C155 C156 H156 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C117 C112 C113 C114 -1.8(6) . . . . ?
C112 C113 C114 C115 1.6(6) . . . . ?
C113 C114 C115 C116 -0.3(6) . . . . ?
C114 C115 C116 C117 -0.8(5) . . . . ?
C114 C115 C116 P6 174.8(3) . . . . ?
C123 P6 C116 C117 148.7(3) . . . . ?
C147 P6 C116 C117 -99.5(3) . . . . ?
Co3 P6 C116 C117 21.3(3) . . . . ?
C123 P6 C116 C115 -26.9(3) . . . . ?
C147 P6 C116 C115 84.9(3) . . . . ?
Co3 P6 C116 C115 -154.3(3) . . . . ?
C113 C112 C117 C116 0.7(6) . . . . ?
C115 C116 C117 C112 0.6(5) . . . . ?
P6 C116 C117 C112 -175.1(3) . . . . ?
C123 C118 C119 C120 0.7(6) . . . . ?
C118 C119 C120 C121 -0.5(6) . . . . ?
C119 C120 C121 C122 -0.6(7) . . . . ?
C120 C121 C122 C123 1.4(6) . . . . ?
C121 C122 C123 C118 -1.1(6) . . . . ?
C121 C122 C123 P6 -175.9(3) . . . . ?
C119 C118 C123 C122 0.1(6) . . . . ?
C119 C118 C123 P6 175.2(3) . . . . ?
C147 P6 C123 C122 -10.9(4) . . . . ?
C116 P6 C123 C122 101.1(3) . . . . ?
Co3 P6 C123 C122 -135.3(3) . . . . ?
C147 P6 C123 C118 174.2(3) . . . . ?
C116 P6 C123 C118 -73.8(3) . . . . ?
Co3 P6 C123 C118 49.8(3) . . . . ?
C129 C124 C125 C126 0.4(6) . . . . ?
C124 C125 C126 C127 0.8(6) . . . . ?
C124 C125 C126 P5 -177.6(3) . . . . ?
C137 P5 C126 C127 15.3(3) . . . . ?
C130 P5 C126 C127 -95.1(3) . . . . ?
Co3 P5 C126 C127 137.1(3) . . . . ?
C137 P5 C126 C125 -166.4(3) . . . . ?
C130 P5 C126 C125 83.2(3) . . . . ?
Co3 P5 C126 C125 -44.6(3) . . . . ?
C125 C126 C127 C128 -1.6(5) . . . . ?
P5 C126 C127 C128 176.7(3) . . . . ?
C126 C127 C128 C129 1.2(6) . . . . ?
C127 C128 C129 C124 -0.1(6) . . . . ?
C125 C124 C129 C128 -0.7(6) . . . . ?
C137 P5 C130 C135 -91.0(3) . . . . ?
C126 P5 C130 C135 20.6(3) . . . . ?
Co3 P5 C130 C135 150.5(3) . . . . ?
C137 P5 C130 C131 90.1(3) . . . . ?
C126 P5 C130 C131 -158.4(3) . . . . ?
Co3 P5 C130 C131 -28.5(3) . . . . ?
C135 C130 C131 C132 0.5(5) . . . . ?
P5 C130 C131 C132 179.6(3) . . . . ?
C130 C131 C132 C133 -1.5(5) . . . . ?
C131 C132 C133 C134 0.9(5) . . . . ?
C132 C133 C134 C135 0.5(6) . . . . ?
C131 C130 C135 C134 0.9(5) . . . . ?
P5 C130 C135 C134 -178.1(3) . . . . ?
C133 C134 C135 C130 -1.4(5) . . . . ?
C148 O2 C136 C140 -19.0(5) . . . . ?
C148 O2 C136 C137 161.3(3) . . . . ?
C140 C136 C137 C138 0.1(6) . . . . ?
O2 C136 C137 C138 179.8(3) . . . . ?
C140 C136 C137 P5 174.6(3) . . . . ?
O2 C136 C137 P5 -5.6(4) . . . . ?
C126 P5 C137 C138 -99.3(4) . . . . ?
C130 P5 C137 C138 11.0(4) . . . . ?
Co3 P5 C137 C138 133.3(3) . . . . ?
C126 P5 C137 C136 86.6(3) . . . . ?
C130 P5 C137 C136 -163.1(3) . . . . ?
Co3 P5 C137 C136 -40.8(3) . . . . ?
C136 C137 C138 C139 -1.3(6) . . . . ?
P5 C137 C138 C139 -175.4(3) . . . . ?
C137 C138 C139 C141 1.3(6) . . . . ?
O2 C136 C140 C141 -178.6(3) . . . . ?
C137 C136 C140 C141 1.1(6) . . . . ?
O2 C136 C140 C142 1.8(5) . . . . ?
C137 C136 C140 C142 -178.5(3) . . . . ?
C138 C139 C141 C140 0.0(7) . . . . ?
C136 C140 C141 C139 -1.1(6) . . . . ?
C142 C140 C141 C139 178.5(4) . . . . ?
C136 C140 C142 C149 13.7(5) . . . . ?
C141 C140 C142 C149 -165.9(3) . . . . ?
C136 C140 C142 C143 -106.0(4) . . . . ?
C141 C140 C142 C143 74.4(4) . . . . ?
C136 C140 C142 C144 134.1(4) . . . . ?
C141 C140 C142 C144 -45.4(5) . . . . ?
C147 C145 C146 C150 -2.5(6) . . . . ?
C146 C145 C147 C148 -0.3(5) . . . . ?
C146 C145 C147 P6 172.5(3) . . . . ?
C123 P6 C147 C145 91.3(3) . . . . ?
C116 P6 C147 C145 -17.2(4) . . . . ?
Co3 P6 C147 C145 -139.5(3) . . . . ?
C123 P6 C147 C148 -95.8(3) . . . . ?
C116 P6 C147 C148 155.6(3) . . . . ?
Co3 P6 C147 C148 33.4(3) . . . . ?
C136 O2 C148 C149 18.9(5) . . . . ?
C136 O2 C148 C147 -161.4(3) . . . . ?
C145 C147 C148 C149 3.3(5) . . . . ?
P6 C147 C148 C149 -170.0(3) . . . . ?
C145 C147 C148 O2 -176.4(3) . . . . ?
P6 C147 C148 O2 10.3(4) . . . . ?
O2 C148 C149 C150 176.6(3) . . . . ?
C147 C148 C149 C150 -3.1(5) . . . . ?
O2 C148 C149 C142 -1.7(5) . . . . ?
C147 C148 C149 C142 178.6(3) . . . . ?
C140 C142 C149 C148 -13.8(5) . . . . ?
C143 C142 C149 C148 106.1(4) . . . . ?
C144 C142 C149 C148 -133.7(4) . . . . ?
C140 C142 C149 C150 168.0(3) . . . . ?
C143 C142 C149 C150 -72.2(4) . . . . ?
C144 C142 C149 C150 48.1(5) . . . . ?
C145 C146 C150 C149 2.8(6) . . . . ?
C148 C149 C150 C146 0.0(6) . . . . ?
C142 C149 C150 C146 178.3(4) . . . . ?
C93 O3 C80 C79 -20.0(5) . . . . ?
C93 O3 C80 C81 160.7(3) . . . . ?
C84 C79 C80 O3 -176.2(3) . . . . ?
C87 C79 C80 O3 2.8(5) . . . . ?
C84 C79 C80 C81 3.0(5) . . . . ?
C87 C79 C80 C81 -178.0(3) . . . . ?
O3 C80 C81 C82 176.2(3) . . . . ?
C79 C80 C81 C82 -3.0(5) . . . . ?
O3 C80 C81 P8 -10.5(4) . . . . ?
C79 C80 C81 P8 170.3(3) . . . . ?
C95 P8 C81 C82 -92.2(3) . . . . ?
C106 P8 C81 C82 16.4(4) . . . . ?
Co2 P8 C81 C82 138.7(3) . . . . ?
C95 P8 C81 C80 95.0(3) . . . . ?
C106 P8 C81 C80 -156.4(3) . . . . ?
Co2 P8 C81 C80 -34.2(3) . . . . ?
C80 C81 C82 C83 0.5(5) . . . . ?
P8 C81 C82 C83 -172.4(3) . . . . ?
C81 C82 C83 C84 1.9(6) . . . . ?
C82 C83 C84 C79 -2.0(6) . . . . ?
C80 C79 C84 C83 -0.4(6) . . . . ?
C87 C79 C84 C83 -179.5(4) . . . . ?
C80 C79 C87 C88 13.4(5) . . . . ?
C84 C79 C87 C88 -167.6(3) . . . . ?
C80 C79 C87 C85 -106.9(4) . . . . ?
C84 C79 C87 C85 72.1(4) . . . . ?
C80 C79 C87 C86 133.2(3) . . . . ?
C84 C79 C87 C86 -47.8(5) . . . . ?
C79 C87 C88 C93 -14.0(5) . . . . ?
C85 C87 C88 C93 106.2(4) . . . . ?
C86 C87 C88 C93 -134.2(4) . . . . ?
C79 C87 C88 C89 166.1(4) . . . . ?
C85 C87 C88 C89 -73.6(5) . . . . ?
C86 C87 C88 C89 45.9(5) . . . . ?
C93 C88 C89 C90 1.4(6) . . . . ?
C87 C88 C89 C90 -178.7(4) . . . . ?
C88 C89 C90 C91 0.6(7) . . . . ?
C89 C90 C91 C92 -1.9(6) . . . . ?
C90 C91 C92 C93 1.0(6) . . . . ?
C90 C91 C92 P7 175.3(3) . . . . ?
C104 P7 C92 C91 99.3(3) . . . . ?
C154 P7 C92 C91 -10.9(4) . . . . ?
Co2 P7 C92 C91 -133.3(3) . . . . ?
C104 P7 C92 C93 -86.3(3) . . . . ?
C154 P7 C92 C93 163.5(3) . . . . ?
Co2 P7 C92 C93 41.0(3) . . . . ?
C89 C88 C93 O3 178.4(3) . . . . ?
C87 C88 C93 O3 -1.5(6) . . . . ?
C89 C88 C93 C92 -2.3(6) . . . . ?
C87 C88 C93 C92 177.8(3) . . . . ?
C80 O3 C93 C88 19.5(5) . . . . ?
C80 O3 C93 C92 -159.9(3) . . . . ?
C91 C92 C93 C88 1.1(6) . . . . ?
P7 C92 C93 C88 -173.6(3) . . . . ?
C91 C92 C93 O3 -179.5(3) . . . . ?
P7 C92 C93 O3 5.8(4) . . . . ?
C111 C94 C95 C96 0.7(5) . . . . ?
C111 C94 C95 P8 175.8(3) . . . . ?
C106 P8 C95 C96 75.3(3) . . . . ?
C81 P8 C95 C96 -174.6(3) . . . . ?
Co2 P8 C95 C96 -49.4(3) . . . . ?
C106 P8 C95 C94 -99.9(3) . . . . ?
C81 P8 C95 C94 10.2(3) . . . . ?
Co2 P8 C95 C94 135.4(3) . . . . ?
C94 C95 C96 C97 0.4(6) . . . . ?
P8 C95 C96 C97 -175.0(3) . . . . ?
C95 C96 C97 C98 -0.9(6) . . . . ?
C96 C97 C98 C111 0.3(6) . . . . ?
C102 C99 C100 C101 0.1(6) . . . . ?
C99 C100 C101 C104 0.1(6) . . . . ?
C100 C99 C102 C103 -0.1(6) . . . . ?
C99 C102 C103 C104 -0.3(6) . . . . ?
C102 C103 C104 C101 0.5(5) . . . . ?
C102 C103 C104 P7 -176.8(3) . . . . ?
C100 C101 C104 C103 -0.4(6) . . . . ?
C100 C101 C104 P7 177.0(3) . . . . ?
C154 P7 C104 C103 96.3(3) . . . . ?
C92 P7 C104 C103 -13.4(3) . . . . ?
Co2 P7 C104 C103 -136.2(3) . . . . ?
C154 P7 C104 C101 -81.0(3) . . . . ?
C92 P7 C104 C101 169.2(3) . . . . ?
Co2 P7 C104 C101 46.4(3) . . . . ?
C110 C105 C106 C107 1.3(5) . . . . ?
C110 C105 C106 P8 -179.4(3) . . . . ?
C95 P8 C106 C105 -152.9(3) . . . . ?
C81 P8 C106 C105 95.7(3) . . . . ?
Co2 P8 C106 C105 -25.2(3) . . . . ?
C95 P8 C106 C107 26.4(3) . . . . ?
C81 P8 C106 C107 -85.0(3) . . . . ?
Co2 P8 C106 C107 154.1(3) . . . . ?
C105 C106 C107 C108 -1.3(5) . . . . ?
P8 C106 C107 C108 179.4(3) . . . . ?
C106 C107 C108 C109 0.8(5) . . . . ?
C107 C108 C109 C110 -0.2(6) . . . . ?
C106 C105 C110 C109 -0.7(6) . . . . ?
C108 C109 C110 C105 0.1(6) . . . . ?
C97 C98 C111 C94 0.8(6) . . . . ?
C95 C94 C111 C98 -1.3(6) . . . . ?
C155 C151 C152 C153 -0.8(6) . . . . ?
C151 C152 C153 C154 1.3(6) . . . . ?
C152 C153 C154 C156 -0.9(5) . . . . ?
C152 C153 C154 P7 179.1(3) . . . . ?
C104 P7 C154 C156 157.5(3) . . . . ?
C92 P7 C154 C156 -91.1(3) . . . . ?
Co2 P7 C154 C156 28.3(3) . . . . ?
C104 P7 C154 C153 -22.5(3) . . . . ?
C92 P7 C154 C153 88.9(3) . . . . ?
Co2 P7 C154 C153 -151.7(3) . . . . ?
C152 C151 C155 C156 -0.1(6) . . . . ?
C153 C154 C156 C155 0.0(5) . . . . ?
P7 C154 C156 C155 -180.0(3) . . . . ?
C151 C155 C156 C154 0.5(5) . . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.251

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Co-NCS_complex
_database_code_depnum_ccdc_archive 'CCDC 1460756'
_audit_update_record             
;
2016-03-08 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 Co N2 O P2 S2'
_chemical_formula_sum            'C41 H32 Co N2 O P2 S2'
_chemical_formula_weight         753.68

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'
S S 0.1246 0.1234 '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                   9.5642(8)
_cell_length_b                   10.6421(9)
_cell_length_c                   18.4548(16)
_cell_angle_alpha                90.493(4)
_cell_angle_beta                 101.033(4)
_cell_angle_gamma                99.395(4)
_cell_volume                     1817.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    177(2)
_cell_measurement_reflns_used    9531
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      30.06

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             778.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      177(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35991
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8946
_reflns_number_gt                6267
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0598P)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         8946
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.30946(4) 0.20897(3) 0.72711(2) 0.01701(10) Uani 1 1 d . . . . .
P2 P 0.17463(7) 0.32665(6) 0.63945(3) 0.01625(15) Uani 1 1 d . . . . .
P1 P 0.39127(7) 0.31871(6) 0.84401(3) 0.01479(14) Uani 1 1 d . . . . .
S1 S 0.61460(10) 0.11259(8) 0.57660(4) 0.0414(2) Uani 1 1 d . . . . .
S2 S 0.05261(9) -0.14650(9) 0.82044(5) 0.0492(3) Uani 1 1 d . . . . .
O1 O 0.35479(18) 0.51954(15) 0.74066(9) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.4653(2) 0.1747(2) 0.68229(12) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.1933(2) 0.0597(2) 0.75660(12) 0.0238(5) Uani 1 1 d . . . . .
C16 C 0.4957(3) 0.2249(2) 0.90859(13) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.3671(3) 0.5525(2) 0.66879(13) 0.0159(5) Uani 1 1 d . . . . .
C40 C 0.5283(3) 0.1493(2) 0.63822(15) 0.0235(6) Uani 1 1 d . . . . .
C13 C 0.2851(3) 0.4679(2) 0.61326(14) 0.0182(5) Uani 1 1 d . . . . .
C4 C 0.5069(3) 0.4735(2) 0.85039(13) 0.0158(5) Uani 1 1 d . . . . .
C34 C 0.0930(3) 0.2426(2) 0.55167(13) 0.0179(5) Uani 1 1 d . . . . .
C21 C 0.5687(3) 0.1401(2) 0.87970(15) 0.0211(6) Uani 1 1 d . . . . .
H21 H 0.5569 0.1275 0.8277 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4556(3) 0.6640(2) 0.65666(14) 0.0195(5) Uani 1 1 d . . . . .
C28 C 0.0284(3) 0.3826(2) 0.67281(14) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.6908(3) 0.7040(2) 0.84336(15) 0.0217(6) Uani 1 1 d . . . . .
H1 H 0.7547 0.7817 0.8414 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4649(3) 0.6877(3) 0.58323(15) 0.0250(6) Uani 1 1 d . . . . .
H10 H 0.5253 0.7622 0.5722 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2358(3) 0.3411(2) 0.88323(13) 0.0184(5) Uani 1 1 d . . . . .
C5 C 0.4788(3) 0.5580(2) 0.79365(13) 0.0157(5) Uani 1 1 d . . . . .
C3 C 0.6303(3) 0.5098(2) 0.90481(13) 0.0187(5) Uani 1 1 d . . . . .
H3 H 0.6522 0.4557 0.9446 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2962(3) 0.4964(3) 0.54052(14) 0.0236(6) Uani 1 1 d . . . . .
H12 H 0.2410 0.4415 0.5007 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7210(3) 0.6241(2) 0.90135(14) 0.0213(6) Uani 1 1 d . . . . .
H2 H 0.8046 0.6480 0.9389 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5265(3) 0.7545(2) 0.72274(14) 0.0202(6) Uani 1 1 d . . . . .
C23 C 0.1517(3) 0.2336(3) 0.90477(14) 0.0247(6) Uani 1 1 d . . . . .
H23 H 0.1818 0.1529 0.9039 0.030 Uiso 1 1 calc R U . . .
C39 C -0.0469(3) 0.2515(3) 0.51655(14) 0.0231(6) Uani 1 1 d . . . . .
H39 H -0.1036 0.2990 0.5395 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3874(3) 0.6044(3) 0.52647(15) 0.0273(6) Uani 1 1 d . . . . .
H11 H 0.3968 0.6215 0.4770 0.033 Uiso 1 1 calc R U . . .
C41 C 0.1344(3) -0.0264(3) 0.78369(14) 0.0227(6) Uani 1 1 d . . . . .
C6 C 0.5685(3) 0.6720(2) 0.78826(14) 0.0186(5) Uani 1 1 d . . . . .
C17 C 0.5126(3) 0.2419(3) 0.98508(14) 0.0234(6) Uani 1 1 d . . . . .
H17 H 0.4612 0.2981 1.0054 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1896(3) 0.4585(3) 0.88401(15) 0.0263(6) Uani 1 1 d . . . . .
H27 H 0.2460 0.5323 0.8693 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0240(3) 0.2446(3) 0.92747(16) 0.0345(7) Uani 1 1 d . . . . .
H24 H -0.0325 0.1717 0.9430 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1743(3) 0.1709(3) 0.51843(15) 0.0251(6) Uani 1 1 d . . . . .
H35 H 0.2693 0.1631 0.5428 0.030 Uiso 1 1 calc R U . . .
C33 C -0.0524(3) 0.3007(3) 0.71247(15) 0.0286(6) Uani 1 1 d . . . . .
H33 H -0.0279 0.2191 0.7233 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0611(3) 0.4673(3) 0.90638(16) 0.0368(8) Uani 1 1 d . . . . .
H26 H 0.0294 0.5474 0.9070 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0209(3) 0.3607(3) 0.92761(16) 0.0376(8) Uani 1 1 d . . . . .
H25 H -0.1093 0.3674 0.9425 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6588(3) 0.0737(3) 0.92682(17) 0.0298(7) Uani 1 1 d . . . . .
H20 H 0.7075 0.0145 0.9071 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6051(3) 0.1759(3) 1.03118(16) 0.0310(7) Uani 1 1 d . . . . .
H18 H 0.6180 0.1880 1.0832 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6569(3) 0.8474(3) 0.70794(16) 0.0305(7) Uani 1 1 d . . . . .
H15A H 0.7320 0.7997 0.6994 0.046 Uiso 1 1 calc R U . . .
H15B H 0.6950 0.9066 0.7508 0.046 Uiso 1 1 calc R U . . .
H15C H 0.6272 0.8955 0.6642 0.046 Uiso 1 1 calc R U . . .
C37 C 0.1167(3) 0.1108(3) 0.44967(15) 0.0287(7) Uani 1 1 d . . . . .
H37 H 0.1725 0.0625 0.4266 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4118(3) 0.8308(3) 0.74058(16) 0.0281(6) Uani 1 1 d . . . . .
H7A H 0.3834 0.8843 0.6992 0.042 Uiso 1 1 calc R U . . .
H7B H 0.4524 0.8849 0.7853 0.042 Uiso 1 1 calc R U . . .
H7C H 0.3268 0.7715 0.7486 0.042 Uiso 1 1 calc R U . . .
C36 C -0.0217(3) 0.1214(3) 0.41507(15) 0.0326(7) Uani 1 1 d . . . . .
H36 H -0.0610 0.0802 0.3680 0.039 Uiso 1 1 calc R U . . .
C38 C -0.1036(3) 0.1908(3) 0.44783(16) 0.0325(7) Uani 1 1 d . . . . .
H38 H -0.1989 0.1973 0.4235 0.039 Uiso 1 1 calc R U . . .
C32 C -0.1699(3) 0.3369(3) 0.73676(17) 0.0388(8) Uani 1 1 d . . . . .
H32 H -0.2261 0.2800 0.7637 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6781(3) 0.0933(3) 1.00219(17) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.7422 0.0495 1.0342 0.039 Uiso 1 1 calc R U . . .
C29 C -0.0072(3) 0.5026(3) 0.65792(18) 0.0365(7) Uani 1 1 d . . . . .
H29 H 0.0480 0.5599 0.6308 0.044 Uiso 1 1 calc R U . . .
C31 C -0.2035(4) 0.4553(4) 0.7214(2) 0.0486(10) Uani 1 1 d . . . . .
H31 H -0.2836 0.4802 0.7378 0.058 Uiso 1 1 calc R U . . .
C30 C -0.1231(4) 0.5384(3) 0.6828(2) 0.0524(10) Uani 1 1 d . . . . .
H30 H -0.1471 0.6206 0.6731 0.063 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 N2 1.919(2) . ?
Co1 N1 1.930(2) . ?
Co1 P2 2.3690(7) . ?
Co1 P1 2.3755(7) . ?
P2 C28 1.812(3) . ?
P2 C34 1.816(2) . ?
P2 C13 1.817(3) . ?
P1 C4 1.817(2) . ?
P1 C16 1.818(2) . ?
P1 C22 1.821(3) . ?
S1 C40 1.608(3) . ?
S2 C41 1.611(3) . ?
O1 C5 1.386(3) . ?
O1 C8 1.396(3) . ?
N2 C40 1.155(3) . ?
N1 C41 1.164(3) . ?
C16 C21 1.388(4) . ?
C16 C17 1.397(3) . ?
C8 C13 1.386(4) . ?
C8 C9 1.388(3) . ?
C13 C12 1.398(3) . ?
C4 C3 1.393(3) . ?
C4 C5 1.402(3) . ?
C34 C39 1.389(4) . ?
C34 C35 1.390(4) . ?
C21 C20 1.386(4) . ?
C21 H21 0.9500 . ?
C9 C10 1.397(3) . ?
C9 C14 1.525(4) . ?
C28 C33 1.378(4) . ?
C28 C29 1.391(4) . ?
C1 C6 1.388(4) . ?
C1 C2 1.389(4) . ?
C1 H1 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C22 C27 1.393(4) . ?
C22 C23 1.394(4) . ?
C5 C6 1.383(3) . ?
C3 C2 1.384(4) . ?
C3 H3 0.9500 . ?
C12 C11 1.384(4) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C14 C15 1.530(4) . ?
C14 C6 1.531(3) . ?
C14 C7 1.547(4) . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C39 C38 1.388(4) . ?
C39 H39 0.9500 . ?
C11 H11 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C27 C26 1.387(4) . ?
C27 H27 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C35 C37 1.388(4) . ?
C35 H35 0.9500 . ?
C33 C32 1.394(4) . ?
C33 H33 0.9500 . ?
C26 C25 1.375(5) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C20 C19 1.377(4) . ?
C20 H20 0.9500 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C37 C36 1.379(4) . ?
C37 H37 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C36 C38 1.374(4) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C32 C31 1.369(5) . ?
C32 H32 0.9500 . ?
C19 H19 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C31 C30 1.371(5) . ?
C31 H31 0.9500 . ?
C30 H30 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
N2 Co1 N1 114.70(10) . . ?
N2 Co1 P2 104.80(7) . . ?
N1 Co1 P2 112.93(7) . . ?
N2 Co1 P1 112.69(7) . . ?
N1 Co1 P1 99.22(7) . . ?
P2 Co1 P1 112.82(3) . . ?
C28 P2 C34 105.76(12) . . ?
C28 P2 C13 105.86(12) . . ?
C34 P2 C13 103.46(11) . . ?
C28 P2 Co1 113.11(9) . . ?
C34 P2 Co1 115.37(8) . . ?
C13 P2 Co1 112.35(8) . . ?
C4 P1 C16 103.63(11) . . ?
C4 P1 C22 106.51(11) . . ?
C16 P1 C22 106.45(11) . . ?
C4 P1 Co1 119.35(8) . . ?
C16 P1 Co1 110.88(9) . . ?
C22 P1 Co1 109.20(8) . . ?
C5 O1 C8 114.71(19) . . ?
C40 N2 Co1 160.8(2) . . ?
C41 N1 Co1 170.9(2) . . ?
C21 C16 C17 119.7(2) . . ?
C21 C16 P1 117.67(19) . . ?
C17 C16 P1 122.5(2) . . ?
C13 C8 C9 124.4(2) . . ?
C13 C8 O1 115.4(2) . . ?
C9 C8 O1 120.2(2) . . ?
N2 C40 S1 179.3(3) . . ?
C8 C13 C12 117.2(2) . . ?
C8 C13 P2 118.31(18) . . ?
C12 C13 P2 124.5(2) . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 P1 124.08(18) . . ?
C5 C4 P1 118.42(19) . . ?
C39 C34 C35 119.8(2) . . ?
C39 C34 P2 121.35(19) . . ?
C35 C34 P2 118.9(2) . . ?
C20 C21 C16 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C8 C9 C10 116.4(2) . . ?
C8 C9 C14 118.2(2) . . ?
C10 C9 C14 125.2(2) . . ?
C33 C28 C29 119.4(3) . . ?
C33 C28 P2 118.1(2) . . ?
C29 C28 P2 122.5(2) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C27 C22 C23 119.5(2) . . ?
C27 C22 P1 122.0(2) . . ?
C23 C22 P1 118.1(2) . . ?
C6 C5 O1 120.6(2) . . ?
C6 C5 C4 123.5(2) . . ?
O1 C5 C4 115.8(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C9 C14 C15 112.6(2) . . ?
C9 C14 C6 107.0(2) . . ?
C15 C14 C6 111.6(2) . . ?
C9 C14 C7 107.9(2) . . ?
C15 C14 C7 109.3(2) . . ?
C6 C14 C7 108.3(2) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N1 C41 S2 179.4(3) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C14 118.2(2) . . ?
C1 C6 C14 124.4(2) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C26 C27 C22 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C37 C35 C34 120.0(3) . . ?
C37 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C28 C33 C32 120.5(3) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C37 C35 119.7(3) . . ?
C36 C37 H37 120.2 . . ?
C35 C37 H37 120.2 . . ?
C14 C7 H7A 109.5 . . ?
C14 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C14 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C38 C36 C37 120.8(3) . . ?
C38 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C38 C39 120.0(3) . . ?
C36 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.133

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Co-Br_complex
_database_code_depnum_ccdc_archive 'CCDC 1460755'
_audit_update_record             
;
2016-03-08 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Br2 Co O P2'
_chemical_formula_sum            'C39 H32 Br2 Co O P2'
_chemical_formula_weight         797.32

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'
Br Br -0.2901 2.4595 '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'
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'

_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                   16.884(2)
_cell_length_b                   10.6015(14)
_cell_length_c                   40.409(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.960(5)
_cell_angle_gamma                90
_cell_volume                     6798.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.59

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             3208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            177227
_diffrn_reflns_av_unetI/netI     0.1654
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         28.719
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17412
_reflns_number_gt                9110
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0094P)²+63.1949P] 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         17412
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_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 0.34913(4) -0.18800(6) 0.16557(2) 0.01813(16) Uani 1 1 d . . . . .
Br2 Br 0.17265(5) -0.12698(7) 0.07028(2) 0.02727(19) Uani 1 1 d . . . . .
Co4 Co 0.28858(5) -0.05141(8) 0.11687(2) 0.0129(2) Uani 1 1 d . . . . .
P3 P 0.24278(10) 0.12926(16) 0.13998(4) 0.0122(4) Uani 1 1 d . . . . .
P4 P 0.40180(11) -0.01347(17) 0.09636(4) 0.0136(4) Uani 1 1 d . . . . .
O1 O 0.4199(2) 0.1201(4) 0.16000(10) 0.0131(10) Uani 1 1 d . . . . .
C117 C 0.4544(4) -0.1229(7) 0.04399(17) 0.0200(16) Uani 1 1 d . . . . .
H117 H 0.4677 -0.0417 0.0389 0.024 Uiso 1 1 calc R U . . .
C118 C 0.4205(4) -0.1433(6) 0.07067(16) 0.0146(15) Uani 1 1 d . . . . .
C119 C 0.4009(4) -0.2640(6) 0.07773(16) 0.0178(15) Uani 1 1 d . . . . .
H119 H 0.3779 -0.2775 0.0953 0.021 Uiso 1 1 calc R U . . .
C120 C 0.4149(5) -0.3652(7) 0.05908(19) 0.0279(18) Uani 1 1 d . . . . .
H120 H 0.4023 -0.4466 0.0643 0.033 Uiso 1 1 calc R U . . .
C121 C 0.4477(5) -0.3452(7) 0.03263(18) 0.0272(18) Uani 1 1 d . . . . .
H121 H 0.4562 -0.4132 0.0197 0.033 Uiso 1 1 calc R U . . .
C122 C 0.4680(4) -0.2253(8) 0.02525(18) 0.0270(18) Uani 1 1 d . . . . .
H122 H 0.4909 -0.2128 0.0076 0.032 Uiso 1 1 calc R U . . .
C123 C 0.0859(4) 0.2079(7) 0.14256(18) 0.0223(16) Uani 1 1 d . . . . .
H123 H 0.1006 0.2891 0.1382 0.027 Uiso 1 1 calc R U . . .
C124 C 0.1409(4) 0.1088(6) 0.14525(15) 0.0137(14) Uani 1 1 d . . . . .
C125 C 0.1185(4) -0.0131(6) 0.15191(16) 0.0174(16) Uani 1 1 d . . . . .
H125 H 0.1552 -0.0802 0.1535 0.021 Uiso 1 1 calc R U . . .
C126 C 0.0415(4) -0.0331(7) 0.15607(17) 0.0213(17) Uani 1 1 d . . . . .
H126 H 0.0270 -0.1137 0.1611 0.026 Uiso 1 1 calc R U . . .
C127 C -0.0138(4) 0.0649(7) 0.15286(17) 0.0215(16) Uani 1 1 d . . . . .
H127 H -0.0661 0.0502 0.1550 0.026 Uiso 1 1 calc R U . . .
C128 C 0.0084(4) 0.1853(7) 0.14644(17) 0.0237(17) Uani 1 1 d . . . . .
H128 H -0.0287 0.2519 0.1447 0.028 Uiso 1 1 calc R U . . .
C129 C 0.4356(4) 0.1795(7) 0.25095(17) 0.0245(18) Uani 1 1 d . . . . .
H129 H 0.4749 0.1862 0.2735 0.029 Uiso 1 1 calc R U . . .
C130 C 0.3508(5) 0.1971(7) 0.24571(18) 0.0294(19) Uani 1 1 d . . . . .
H130 H 0.3345 0.2168 0.2649 0.035 Uiso 1 1 calc R U . . .
C131 C 0.2902(4) 0.1860(7) 0.21285(17) 0.0220(16) Uani 1 1 d . . . . .
H131 H 0.2334 0.1958 0.2098 0.026 Uiso 1 1 calc R U . . .
C132 C 0.3157(4) 0.1600(6) 0.18421(16) 0.0145(15) Uani 1 1 d . . . . .
C133 C 0.4008(4) 0.1450(6) 0.18994(16) 0.0137(14) Uani 1 1 d . . . . .
C134 C 0.4625(4) 0.1522(6) 0.22319(16) 0.0175(15) Uani 1 1 d . . . . .
C135 C 0.6381(4) 0.0140(7) 0.19499(18) 0.0213(16) Uani 1 1 d . . . . .
H135 H 0.6852 0.0160 0.2154 0.026 Uiso 1 1 calc R U . . .
C136 C 0.6443(4) -0.0418(7) 0.16510(17) 0.0219(17) Uani 1 1 d . . . . .
H136 H 0.6955 -0.0761 0.1657 0.026 Uiso 1 1 calc R U . . .
C137 C 0.5764(4) -0.0476(6) 0.13458(17) 0.0185(16) Uani 1 1 d . . . . .
H137 H 0.5812 -0.0866 0.1147 0.022 Uiso 1 1 calc R U . . .
C138 C 0.5000(4) 0.0053(6) 0.13347(16) 0.0127(14) Uani 1 1 d . . . . .
C139 C 0.4971(4) 0.0638(6) 0.16361(16) 0.0107(14) Uani 1 1 d . . . . .
C140 C 0.5626(4) 0.0679(6) 0.19534(17) 0.0183(15) Uani 1 1 d . . . . .
C141 C 0.5557(4) 0.1290(7) 0.22835(16) 0.0182(16) Uani 1 1 d . . . . .
C142 C 0.6026(4) 0.2561(7) 0.23504(18) 0.0277(18) Uani 1 1 d . . . . .
H14D H 0.5986 0.2939 0.2560 0.042 Uiso 1 1 calc R U . . .
H14E H 0.5777 0.3112 0.2154 0.042 Uiso 1 1 calc R U . . .
H14F H 0.6608 0.2424 0.2379 0.042 Uiso 1 1 calc R U . . .
C143 C 0.5947(4) 0.0422(7) 0.26038(18) 0.0293(19) Uani 1 1 d . . . . .
H14A H 0.5634 -0.0352 0.2570 0.044 Uiso 1 1 calc R U . . .
H14B H 0.5928 0.0834 0.2813 0.044 Uiso 1 1 calc R U . . .
H14C H 0.6522 0.0243 0.2629 0.044 Uiso 1 1 calc R U . . .
C144 C 0.2642(4) 0.3882(7) 0.13096(18) 0.0252(18) Uani 1 1 d . . . . .
H144 H 0.2940 0.3913 0.1550 0.030 Uiso 1 1 calc R U . . .
C145 C 0.2329(4) 0.2750(7) 0.11533(17) 0.0167(16) Uani 1 1 d . . . . .
C146 C 0.1907(4) 0.2719(7) 0.07934(18) 0.0242(18) Uani 1 1 d . . . . .
H146 H 0.1713 0.1953 0.0683 0.029 Uiso 1 1 calc R U . . .
C147 C 0.1771(5) 0.3811(8) 0.0596(2) 0.038(2) Uani 1 1 d . . . . .
H147 H 0.1471 0.3785 0.0356 0.045 Uiso 1 1 calc R U . . .
C148 C 0.2081(5) 0.4941(8) 0.07573(19) 0.0298(19) Uani 1 1 d . . . . .
H148 H 0.1994 0.5678 0.0625 0.036 Uiso 1 1 calc R U . . .
C149 C 0.2516(4) 0.4985(7) 0.11100(19) 0.0250(17) Uani 1 1 d . . . . .
H149 H 0.2727 0.5748 0.1217 0.030 Uiso 1 1 calc R U . . .
C150 C 0.3103(5) 0.2300(8) 0.01497(19) 0.0310(19) Uani 1 1 d . . . . .
H150 H 0.2614 0.2366 -0.0046 0.037 Uiso 1 1 calc R U . . .
C151 C 0.3185(4) 0.1348(7) 0.03925(18) 0.0270(18) Uani 1 1 d . . . . .
H151 H 0.2742 0.0791 0.0365 0.032 Uiso 1 1 calc R U . . .
C152 C 0.3925(4) 0.1216(6) 0.06775(16) 0.0156(15) Uani 1 1 d . . . . .
C153 C 0.4573(4) 0.2067(7) 0.07197(17) 0.0220(16) Uani 1 1 d . . . . .
H153 H 0.5072 0.1989 0.0910 0.026 Uiso 1 1 calc R U . . .
C154 C 0.4480(5) 0.3036(7) 0.04797(18) 0.0234(17) Uani 1 1 d . . . . .
H154 H 0.4915 0.3611 0.0509 0.028 Uiso 1 1 calc R U . . .
C155 C 0.3749(5) 0.3148(7) 0.01991(18) 0.0262(18) Uani 1 1 d . . . . .
H155 H 0.3688 0.3805 0.0040 0.031 Uiso 1 1 calc R U . . .
Br3 Br 0.85313(4) 0.79042(6) 0.16788(2) 0.01819(16) Uani 1 1 d . . . . .
Br4 Br 0.67522(4) 0.73292(7) 0.07464(2) 0.02665(19) Uani 1 1 d . . . . .
Co3 Co 0.79176(5) 0.65298(8) 0.11956(2) 0.0122(2) Uani 1 1 d . . . . .
P5 P 0.74645(10) 0.47333(17) 0.14298(4) 0.0129(4) Uani 1 1 d . . . . .
P6 P 0.90106(10) 0.61550(16) 0.09673(4) 0.0124(4) Uani 1 1 d . . . . .
O3 O 0.9217(3) 0.4839(4) 0.16114(10) 0.0145(10) Uani 1 1 d . . . . .
C1 C 0.9158(4) 0.7444(7) 0.06998(16) 0.0160(15) Uani 1 1 d . . . . .
C79 C 1.0606(4) 0.4777(6) 0.22827(16) 0.0169(15) Uani 1 1 d . . . . .
C80 C 1.0666(4) 0.5352(6) 0.19498(16) 0.0170(15) Uani 1 1 d . . . . .
C81 C 1.1409(4) 0.5898(7) 0.19354(18) 0.0250(17) Uani 1 1 d . . . . .
H81 H 1.1883 0.5903 0.2138 0.030 Uiso 1 1 calc R U . . .
C82 C 1.1465(4) 0.6426(7) 0.16338(18) 0.0247(17) Uani 1 1 d . . . . .
H82 H 1.1976 0.6748 0.1633 0.030 Uiso 1 1 calc R U . . .
C83 C 1.1017(4) 0.5638(7) 0.26026(18) 0.0268(18) Uani 1 1 d . . . . .
H83A H 1.0709 0.6416 0.2572 0.040 Uiso 1 1 calc R U . . .
H83B H 1.1589 0.5810 0.2622 0.040 Uiso 1 1 calc R U . . .
H83C H 1.1007 0.5225 0.2813 0.040 Uiso 1 1 calc R U . . .
C84 C 0.9682(4) 0.4556(6) 0.22416(16) 0.0157(15) Uani 1 1 d . . . . .
C85 C 0.8204(4) 0.4452(6) 0.18671(16) 0.0143(14) Uani 1 1 d . . . . .
C86 C 0.7982(4) 0.4212(7) 0.21632(17) 0.0236(17) Uani 1 1 d . . . . .
H86 H 0.7417 0.4112 0.2139 0.028 Uiso 1 1 calc R U . . .
C87 C 0.9055(4) 0.4615(6) 0.19185(16) 0.0126(14) Uani 1 1 d . . . . .
C88 C 0.8592(5) 0.4121(8) 0.24922(18) 0.0309(19) Uani 1 1 d . . . . .
H88 H 0.8443 0.3941 0.2688 0.037 Uiso 1 1 calc R U . . .
C89 C 0.9430(4) 0.4301(7) 0.25276(17) 0.0238(17) Uani 1 1 d . . . . .
H89 H 0.9837 0.4249 0.2751 0.029 Uiso 1 1 calc R U . . .
C90 C 0.9982(4) 0.5410(6) 0.16382(16) 0.0125(14) Uani 1 1 d . . . . .
C91 C 1.0003(4) 0.5972(6) 0.13316(16) 0.0133(14) Uani 1 1 d . . . . .
C92 C 1.0765(4) 0.6480(7) 0.13316(17) 0.0204(16) Uani 1 1 d . . . . .
H92 H 1.0801 0.6853 0.1129 0.024 Uiso 1 1 calc R U . . .
C93 C 1.1068(5) 0.3496(7) 0.23457(18) 0.0275(18) Uani 1 1 d . . . . .
H93A H 1.1652 0.3626 0.2376 0.041 Uiso 1 1 calc R U . . .
H93B H 1.0818 0.2955 0.2147 0.041 Uiso 1 1 calc R U . . .
H93C H 1.1023 0.3109 0.2553 0.041 Uiso 1 1 calc R U . . .
C94 C 0.9456(4) 0.7265(7) 0.04222(17) 0.0209(17) Uani 1 1 d . . . . .
H94 H 0.9637 0.6470 0.0382 0.025 Uiso 1 1 calc R U . . .
C95 C 0.9484(4) 0.8257(7) 0.02064(18) 0.0258(18) Uani 1 1 d . . . . .
H95 H 0.9684 0.8126 0.0021 0.031 Uiso 1 1 calc R U . . .
C96 C 0.9219(5) 0.9443(7) 0.02632(19) 0.0295(19) Uani 1 1 d . . . . .
H96 H 0.9229 1.0106 0.0114 0.035 Uiso 1 1 calc R U . . .
C97 C 0.8939(5) 0.9640(7) 0.0541(2) 0.035(2) Uani 1 1 d . . . . .
H97 H 0.8772 1.0443 0.0584 0.042 Uiso 1 1 calc R U . . .
C98 C 0.8906(4) 0.8646(7) 0.07592(18) 0.0241(17) Uani 1 1 d . . . . .
H98 H 0.8714 0.8783 0.0946 0.029 Uiso 1 1 calc R U . . .
C99 C 0.8156(4) 0.4703(7) 0.03947(17) 0.0243(17) Uani 1 1 d . . . . .
H99 H 0.7724 0.5278 0.0370 0.029 Uiso 1 1 calc R U . . .
C100 C 0.8048(5) 0.3749(7) 0.01495(18) 0.0300(19) Uani 1 1 d . . . . .
H100 H 0.7545 0.3683 -0.0039 0.036 Uiso 1 1 calc R U . . .
C101 C 0.9430(5) 0.2991(8) 0.0471(2) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.9856 0.2401 0.0499 0.045 Uiso 1 1 calc R U . . .
C102 C 0.8689(5) 0.2900(7) 0.01871(19) 0.033(2) Uani 1 1 d . . . . .
H102 H 0.8623 0.2264 0.0021 0.040 Uiso 1 1 calc R U . . .
C103 C 0.8905(4) 0.4808(6) 0.06774(16) 0.0137(14) Uani 1 1 d . . . . .
C104 C 0.9543(5) 0.3949(7) 0.07130(18) 0.0253(17) Uani 1 1 d . . . . .
H104 H 1.0048 0.4017 0.0900 0.030 Uiso 1 1 calc R U . . .
C105 C 0.7377(4) 0.3264(6) 0.11922(17) 0.0151(15) Uani 1 1 d . . . . .
C106 C 0.6992(5) 0.3289(7) 0.08293(18) 0.0279(18) Uani 1 1 d . . . . .
H106 H 0.6807 0.4055 0.0717 0.033 Uiso 1 1 calc R U . . .
C107 C 0.6875(5) 0.2190(8) 0.06295(19) 0.034(2) Uani 1 1 d . . . . .
H107 H 0.6611 0.2218 0.0386 0.041 Uiso 1 1 calc R U . . .
C108 C 0.7156(5) 0.1055(7) 0.0798(2) 0.0297(19) Uani 1 1 d . . . . .
H108 H 0.7082 0.0313 0.0668 0.036 Uiso 1 1 calc R U . . .
C109 C 0.7548(4) 0.1028(8) 0.1159(2) 0.0298(19) Uani 1 1 d . . . . .
H109 H 0.7739 0.0264 0.1271 0.036 Uiso 1 1 calc R U . . .
C110 C 0.7658(4) 0.2111(6) 0.13542(19) 0.0202(16) Uani 1 1 d . . . . .
H110 H 0.7922 0.2076 0.1597 0.024 Uiso 1 1 calc R U . . .
C111 C 0.6440(4) 0.4923(6) 0.14814(16) 0.0135(15) Uani 1 1 d . . . . .
C112 C 0.5880(4) 0.3934(7) 0.14429(17) 0.0194(16) Uani 1 1 d . . . . .
H112 H 0.6030 0.3122 0.1400 0.023 Uiso 1 1 calc R U . . .
C113 C 0.4883(4) 0.5352(7) 0.15452(16) 0.0207(16) Uani 1 1 d . . . . .
H113 H 0.4363 0.5494 0.1570 0.025 Uiso 1 1 calc R U . . .
C114 C 0.5450(4) 0.6354(7) 0.15867(17) 0.0215(16) Uani 1 1 d . . . . .
H114 H 0.5304 0.7162 0.1635 0.026 Uiso 1 1 calc R U . . .
C115 C 0.6223(4) 0.6130(7) 0.15549(17) 0.0218(17) Uani 1 1 d . . . . .
H115 H 0.6604 0.6789 0.1583 0.026 Uiso 1 1 calc R U . . .
C116 C 0.5090(4) 0.4163(7) 0.14688(18) 0.0220(17) Uani 1 1 d . . . . .
H116 H 0.4703 0.3508 0.1434 0.026 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
Br1 Co4 2.3751(11) . ?
Br2 Co4 2.3456(11) . ?
Co4 P4 2.3632(19) . ?
Co4 P3 2.3731(19) . ?
P3 C124 1.818(6) . ?
P3 C132 1.821(6) . ?
P3 C145 1.815(7) . ?
P4 C118 1.815(7) . ?
P4 C152 1.813(7) . ?
P4 C138 1.828(6) . ?
O1 C133 1.380(7) . ?
O1 C139 1.396(7) . ?
C117 C122 1.386(9) . ?
C117 C118 1.399(9) . ?
C117 H117 0.9300 . ?
C118 C119 1.377(9) . ?
C119 C120 1.377(9) . ?
C119 H119 0.9300 . ?
C120 C121 1.378(10) . ?
C120 H120 0.9300 . ?
C121 C122 1.376(10) . ?
C121 H121 0.9300 . ?
C122 H122 0.9300 . ?
C123 C128 1.390(9) . ?
C123 C124 1.382(9) . ?
C123 H123 0.9300 . ?
C124 C125 1.397(9) . ?
C125 C126 1.384(9) . ?
C125 H125 0.9300 . ?
C126 C127 1.373(9) . ?
C126 H126 0.9300 . ?
C127 C128 1.380(10) . ?
C127 H127 0.9300 . ?
C128 H128 0.9300 . ?
C129 C130 1.386(9) . ?
C129 C134 1.377(9) . ?
C129 H129 0.9300 . ?
C130 C131 1.377(9) . ?
C130 H130 0.9300 . ?
C131 C132 1.393(9) . ?
C131 H131 0.9300 . ?
C132 C133 1.386(9) . ?
C133 C134 1.393(9) . ?
C134 C141 1.535(9) . ?
C135 C136 1.381(9) . ?
C135 C140 1.401(9) . ?
C135 H135 0.9300 . ?
C136 C137 1.369(9) . ?
C136 H136 0.9300 . ?
C137 C138 1.393(9) . ?
C137 H137 0.9300 . ?
C138 C139 1.382(8) . ?
C139 C140 1.379(8) . ?
C140 C141 1.523(9) . ?
C141 C143 1.541(9) . ?
C141 C142 1.539(9) . ?
C142 H14D 0.9600 . ?
C142 H14E 0.9600 . ?
C142 H14F 0.9600 . ?
C143 H14A 0.9600 . ?
C143 H14B 0.9600 . ?
C143 H14C 0.9600 . ?
C144 C145 1.375(10) . ?
C144 C149 1.395(10) . ?
C144 H144 0.9300 . ?
C145 C146 1.384(9) . ?
C146 C147 1.380(10) . ?
C146 H146 0.9300 . ?
C147 C148 1.379(11) . ?
C147 H147 0.9300 . ?
C148 C149 1.363(10) . ?
C148 H148 0.9300 . ?
C149 H149 0.9300 . ?
C150 C155 1.375(10) . ?
C150 C151 1.381(10) . ?
C150 H150 0.9300 . ?
C151 C152 1.387(9) . ?
C151 H151 0.9300 . ?
C152 C153 1.383(9) . ?
C153 C154 1.384(9) . ?
C153 H153 0.9300 . ?
C154 C155 1.366(10) . ?
C154 H154 0.9300 . ?
C155 H155 0.9300 . ?
Br3 Co3 2.3725(11) . ?
Br4 Co3 2.3336(11) . ?
Co3 P6 2.3614(18) . ?
Co3 P5 2.3669(19) . ?
P5 C85 1.807(6) . ?
P5 C105 1.809(7) . ?
P5 C111 1.824(6) . ?
P6 C1 1.812(7) . ?
P6 C91 1.825(6) . ?
P6 C103 1.817(6) . ?
O3 C87 1.380(7) . ?
O3 C90 1.396(7) . ?
C1 C94 1.390(9) . ?
C1 C98 1.390(10) . ?
C79 C80 1.511(9) . ?
C79 C84 1.530(9) . ?
C79 C93 1.543(9) . ?
C79 C83 1.541(9) . ?
C80 C90 1.389(9) . ?
C80 C81 1.401(9) . ?
C81 C82 1.373(9) . ?
C81 H81 0.9300 . ?
C82 C92 1.380(9) . ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C87 1.373(9) . ?
C84 C89 1.388(9) . ?
C85 C87 1.390(8) . ?
C85 C86 1.395(9) . ?
C86 C88 1.380(9) . ?
C86 H86 0.9300 . ?
C88 C89 1.384(9) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C91 1.387(8) . ?
C91 C92 1.394(9) . ?
C92 H92 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 C95 1.377(9) . ?
C94 H94 0.9300 . ?
C95 C96 1.381(10) . ?
C95 H95 0.9300 . ?
C96 C97 1.376(10) . ?
C96 H96 0.9300 . ?
C97 C98 1.387(10) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C99 C100 1.383(10) . ?
C99 C103 1.389(9) . ?
C99 H99 0.9300 . ?
C100 C102 1.376(10) . ?
C100 H100 0.9300 . ?
C101 C104 1.377(10) . ?
C101 C102 1.383(10) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 C104 1.380(9) . ?
C104 H104 0.9300 . ?
C105 C106 1.387(9) . ?
C105 C110 1.391(9) . ?
C106 C107 1.393(10) . ?
C106 H106 0.9300 . ?
C107 C108 1.384(11) . ?
C107 H107 0.9300 . ?
C108 C109 1.382(10) . ?
C108 H108 0.9300 . ?
C109 C110 1.369(10) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 C115 1.390(9) . ?
C111 C112 1.384(9) . ?
C112 C116 1.395(9) . ?
C112 H112 0.9300 . ?
C113 C116 1.371(10) . ?
C113 C114 1.401(9) . ?
C113 H113 0.9300 . ?
C114 C115 1.377(9) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?

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
Br2 Co4 P4 109.26(6) . . ?
Br2 Co4 P3 107.27(6) . . ?
P4 Co4 P3 114.32(7) . . ?
Br2 Co4 Br1 117.52(5) . . ?
P4 Co4 Br1 102.91(6) . . ?
P3 Co4 Br1 105.78(5) . . ?
C124 P3 C132 104.8(3) . . ?
C124 P3 C145 104.6(3) . . ?
C132 P3 C145 106.9(3) . . ?
C124 P3 Co4 113.5(2) . . ?
C132 P3 Co4 109.2(2) . . ?
C145 P3 Co4 116.9(2) . . ?
C118 P4 C152 103.2(3) . . ?
C118 P4 C138 105.4(3) . . ?
C152 P4 C138 107.1(3) . . ?
C118 P4 Co4 113.0(2) . . ?
C152 P4 Co4 117.0(2) . . ?
C138 P4 Co4 110.3(2) . . ?
C133 O1 C139 118.6(5) . . ?
C122 C117 C118 119.2(7) . . ?
C122 C117 H117 120.4 . . ?
C118 C117 H117 120.4 . . ?
C119 C118 C117 119.6(6) . . ?
C119 C118 P4 119.1(5) . . ?
C117 C118 P4 121.4(5) . . ?
C118 C119 C120 120.8(6) . . ?
C118 C119 H119 119.6 . . ?
C120 C119 H119 119.6 . . ?
C119 C120 C121 119.6(7) . . ?
C119 C120 H120 120.2 . . ?
C121 C120 H120 120.2 . . ?
C122 C121 C120 120.4(7) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C121 C122 C117 120.4(7) . . ?
C121 C122 H122 119.8 . . ?
C117 C122 H122 119.8 . . ?
C128 C123 C124 119.6(7) . . ?
C128 C123 H123 120.2 . . ?
C124 C123 H123 120.2 . . ?
C123 C124 C125 120.0(6) . . ?
C123 C124 P3 122.5(5) . . ?
C125 C124 P3 117.5(5) . . ?
C126 C125 C124 119.4(6) . . ?
C126 C125 H125 120.3 . . ?
C124 C125 H125 120.3 . . ?
C127 C126 C125 120.6(7) . . ?
C127 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C126 C127 C128 119.9(6) . . ?
C126 C127 H127 120.1 . . ?
C128 C127 H127 120.1 . . ?
C123 C128 C127 120.4(7) . . ?
C123 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C130 C129 C134 121.0(6) . . ?
C130 C129 H129 119.5 . . ?
C134 C129 H129 119.5 . . ?
C129 C130 C131 121.6(6) . . ?
C129 C130 H130 119.2 . . ?
C131 C130 H130 119.2 . . ?
C130 C131 C132 118.6(6) . . ?
C130 C131 H131 120.7 . . ?
C132 C131 H131 120.7 . . ?
C131 C132 C133 118.8(6) . . ?
C131 C132 P3 123.7(5) . . ?
C133 C132 P3 117.3(5) . . ?
C134 C133 C132 123.1(6) . . ?
C134 C133 O1 122.3(6) . . ?
C132 C133 O1 114.5(5) . . ?
C133 C134 C129 116.8(6) . . ?
C133 C134 C141 121.1(6) . . ?
C129 C134 C141 122.1(6) . . ?
C136 C135 C140 121.6(6) . . ?
C136 C135 H135 119.2 . . ?
C140 C135 H135 119.2 . . ?
C137 C136 C135 121.1(6) . . ?
C137 C136 H136 119.4 . . ?
C135 C136 H136 119.4 . . ?
C136 C137 C138 119.5(6) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C137 C138 C139 117.6(6) . . ?
C137 C138 P4 123.6(5) . . ?
C139 C138 P4 118.4(5) . . ?
C140 C139 C138 125.1(6) . . ?
C140 C139 O1 120.5(5) . . ?
C138 C139 O1 114.4(5) . . ?
C139 C140 C135 114.9(6) . . ?
C139 C140 C141 123.4(6) . . ?
C135 C140 C141 121.6(6) . . ?
C134 C141 C140 109.3(5) . . ?
C134 C141 C143 109.5(5) . . ?
C140 C141 C143 110.0(6) . . ?
C134 C141 C142 109.0(6) . . ?
C140 C141 C142 109.7(6) . . ?
C143 C141 C142 109.2(5) . . ?
C141 C142 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C141 C143 H14A 109.5 . . ?
C141 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
C141 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C145 C144 C149 120.5(6) . . ?
C145 C144 H144 119.8 . . ?
C149 C144 H144 119.8 . . ?
C146 C145 C144 118.9(7) . . ?
C146 C145 P3 118.3(5) . . ?
C144 C145 P3 122.8(5) . . ?
C145 C146 C147 120.8(7) . . ?
C145 C146 H146 119.6 . . ?
C147 C146 H146 119.6 . . ?
C148 C147 C146 119.6(7) . . ?
C148 C147 H147 120.2 . . ?
C146 C147 H147 120.2 . . ?
C149 C148 C147 120.4(7) . . ?
C149 C148 H148 119.8 . . ?
C147 C148 H148 119.8 . . ?
C148 C149 C144 119.9(7) . . ?
C148 C149 H149 120.1 . . ?
C144 C149 H149 120.1 . . ?
C155 C150 C151 119.5(7) . . ?
C155 C150 H150 120.3 . . ?
C151 C150 H150 120.2 . . ?
C152 C151 C150 120.5(7) . . ?
C152 C151 H151 119.7 . . ?
C150 C151 H151 119.7 . . ?
C151 C152 C153 119.1(6) . . ?
C151 C152 P4 117.8(5) . . ?
C153 C152 P4 123.0(5) . . ?
C154 C153 C152 120.1(6) . . ?
C154 C153 H153 119.9 . . ?
C152 C153 H153 119.9 . . ?
C155 C154 C153 120.0(7) . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
C154 C155 C150 120.7(7) . . ?
C154 C155 H155 119.6 . . ?
C150 C155 H155 119.6 . . ?
Br4 Co3 P6 108.73(6) . . ?
Br4 Co3 P5 107.54(6) . . ?
P6 Co3 P5 115.03(7) . . ?
Br4 Co3 Br3 115.63(5) . . ?
P6 Co3 Br3 104.17(6) . . ?
P5 Co3 Br3 105.96(5) . . ?
C85 P5 C105 106.3(3) . . ?
C85 P5 C111 105.8(3) . . ?
C105 P5 C111 104.3(3) . . ?
C85 P5 Co3 108.3(2) . . ?
C105 P5 Co3 117.4(2) . . ?
C111 P5 Co3 113.9(2) . . ?
C1 P6 C91 106.6(3) . . ?
C1 P6 C103 102.2(3) . . ?
C91 P6 C103 107.3(3) . . ?
C1 P6 Co3 113.0(2) . . ?
C91 P6 Co3 109.2(2) . . ?
C103 P6 Co3 117.8(2) . . ?
C87 O3 C90 117.8(5) . . ?
C94 C1 C98 118.8(6) . . ?
C94 C1 P6 122.7(5) . . ?
C98 C1 P6 118.4(5) . . ?
C80 C79 C84 109.9(5) . . ?
C80 C79 C93 108.6(5) . . ?
C84 C79 C93 108.8(6) . . ?
C80 C79 C83 111.1(6) . . ?
C84 C79 C83 109.3(5) . . ?
C93 C79 C83 109.0(5) . . ?
C90 C80 C81 115.0(6) . . ?
C90 C80 C79 122.5(6) . . ?
C81 C80 C79 122.5(6) . . ?
C82 C81 C80 122.6(6) . . ?
C82 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C92 C82 C81 120.3(6) . . ?
C92 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C87 C84 C89 116.4(6) . . ?
C87 C84 C79 121.5(6) . . ?
C89 C84 C79 122.1(6) . . ?
C87 C85 C86 117.5(6) . . ?
C87 C85 P5 117.4(5) . . ?
C86 C85 P5 124.8(5) . . ?
C88 C86 C85 120.5(6) . . ?
C88 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
O3 C87 C84 122.5(6) . . ?
O3 C87 C85 113.5(5) . . ?
C84 C87 C85 123.9(6) . . ?
C89 C88 C86 119.4(6) . . ?
C89 C88 H88 120.3 . . ?
C86 C88 H88 120.3 . . ?
C88 C89 C84 122.2(6) . . ?
C88 C89 H89 118.9 . . ?
C84 C89 H89 118.9 . . ?
C80 C90 O3 120.8(6) . . ?
C80 C90 C91 124.1(6) . . ?
O3 C90 C91 115.0(5) . . ?
C92 C91 C90 118.1(6) . . ?
C92 C91 P6 123.5(5) . . ?
C90 C91 P6 118.0(5) . . ?
C82 C92 C91 119.6(6) . . ?
C82 C92 H92 120.2 . . ?
C91 C92 H92 120.2 . . ?
C79 C93 H93A 109.5 . . ?
C79 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C79 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C1 C94 C95 120.5(7) . . ?
C1 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C94 C95 C96 120.4(7) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C97 C96 C95 119.7(7) . . ?
C97 C96 H96 120.1 . . ?
C95 C96 H96 120.1 . . ?
C96 C97 C98 120.2(7) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C1 C98 C97 120.4(6) . . ?
C1 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C100 C99 C103 120.6(7) . . ?
C100 C99 H99 119.7 . . ?
C103 C99 H99 119.7 . . ?
C102 C100 C99 119.5(7) . . ?
C102 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C104 C101 C102 120.4(7) . . ?
C104 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C101 C102 C100 120.1(7) . . ?
C101 C102 H102 120.0 . . ?
C100 C102 H102 120.0 . . ?
C104 C103 C99 119.4(6) . . ?
C104 C103 P6 123.4(5) . . ?
C99 C103 P6 117.1(5) . . ?
C101 C104 C103 120.0(7) . . ?
C101 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C110 118.4(6) . . ?
C106 C105 P5 117.9(5) . . ?
C110 C105 P5 123.6(5) . . ?
C105 C106 C107 121.3(7) . . ?
C105 C106 H106 119.4 . . ?
C107 C106 H106 119.4 . . ?
C108 C107 C106 119.1(7) . . ?
C108 C107 H107 120.5 . . ?
C106 C107 H107 120.5 . . ?
C109 C108 C107 119.8(7) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 120.8(7) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C109 C110 C105 120.6(7) . . ?
C109 C110 H110 119.7 . . ?
C105 C110 H110 119.7 . . ?
C115 C111 C112 120.2(6) . . ?
C115 C111 P5 117.0(5) . . ?
C112 C111 P5 122.8(5) . . ?
C111 C112 C116 119.6(7) . . ?
C111 C112 H112 120.2 . . ?
C116 C112 H112 120.2 . . ?
C116 C113 C114 120.6(6) . . ?
C116 C113 H113 119.7 . . ?
C114 C113 H113 119.7 . . ?
C115 C114 C113 119.2(7) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
C114 C115 C111 120.4(7) . . ?
C114 C115 H115 119.8 . . ?
C111 C115 H115 119.8 . . ?
C113 C116 C112 120.0(7) . . ?
C113 C116 H116 120.0 . . ?
C112 C116 H116 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C122 C117 C118 C119 -0.3(10) . . . . ?
C122 C117 C118 P4 179.6(5) . . . . ?
C152 P4 C118 C119 -156.6(5) . . . . ?
C138 P4 C118 C119 91.2(5) . . . . ?
Co4 P4 C118 C119 -29.4(6) . . . . ?
C152 P4 C118 C117 23.5(6) . . . . ?
C138 P4 C118 C117 -88.7(6) . . . . ?
Co4 P4 C118 C117 150.7(5) . . . . ?
C117 C118 C119 C120 0.6(10) . . . . ?
P4 C118 C119 C120 -179.3(5) . . . . ?
C118 C119 C120 C121 -1.0(11) . . . . ?
C119 C120 C121 C122 1.3(11) . . . . ?
C120 C121 C122 C117 -1.0(11) . . . . ?
C118 C117 C122 C121 0.5(10) . . . . ?
C128 C123 C124 C125 -0.1(10) . . . . ?
C128 C123 C124 P3 179.2(5) . . . . ?
C132 P3 C124 C123 91.0(6) . . . . ?
C145 P3 C124 C123 -21.3(6) . . . . ?
Co4 P3 C124 C123 -149.9(5) . . . . ?
C132 P3 C124 C125 -89.7(5) . . . . ?
C145 P3 C124 C125 158.0(5) . . . . ?
Co4 P3 C124 C125 29.4(5) . . . . ?
C123 C124 C125 C126 -0.6(10) . . . . ?
P3 C124 C125 C126 -179.9(5) . . . . ?
C124 C125 C126 C127 1.6(10) . . . . ?
C125 C126 C127 C128 -1.9(10) . . . . ?
C124 C123 C128 C127 -0.1(10) . . . . ?
C126 C127 C128 C123 1.1(10) . . . . ?
C134 C129 C130 C131 1.1(12) . . . . ?
C129 C130 C131 C132 -1.8(11) . . . . ?
C130 C131 C132 C133 0.7(10) . . . . ?
C130 C131 C132 P3 174.4(6) . . . . ?
C124 P3 C132 C131 -11.3(7) . . . . ?
C145 P3 C132 C131 99.4(6) . . . . ?
Co4 P3 C132 C131 -133.3(5) . . . . ?
C124 P3 C132 C133 162.5(5) . . . . ?
C145 P3 C132 C133 -86.8(6) . . . . ?
Co4 P3 C132 C133 40.6(6) . . . . ?
C131 C132 C133 C134 1.2(10) . . . . ?
P3 C132 C133 C134 -172.9(5) . . . . ?
C131 C132 C133 O1 -179.7(6) . . . . ?
P3 C132 C133 O1 6.2(8) . . . . ?
C139 O1 C133 C134 19.7(9) . . . . ?
C139 O1 C133 C132 -159.3(6) . . . . ?
C132 C133 C134 C129 -2.0(10) . . . . ?
O1 C133 C134 C129 179.0(6) . . . . ?
C132 C133 C134 C141 177.3(6) . . . . ?
O1 C133 C134 C141 -1.7(10) . . . . ?
C130 C129 C134 C133 0.8(11) . . . . ?
C130 C129 C134 C141 -178.5(7) . . . . ?
C140 C135 C136 C137 -0.5(11) . . . . ?
C135 C136 C137 C138 0.9(11) . . . . ?
C136 C137 C138 C139 1.1(10) . . . . ?
C136 C137 C138 P4 -172.0(5) . . . . ?
C118 P4 C138 C137 15.5(6) . . . . ?
C152 P4 C138 C137 -93.9(6) . . . . ?
Co4 P4 C138 C137 137.8(5) . . . . ?
C118 P4 C138 C139 -157.4(5) . . . . ?
C152 P4 C138 C139 93.2(5) . . . . ?
Co4 P4 C138 C139 -35.2(6) . . . . ?
C137 C138 C139 C140 -3.8(10) . . . . ?
P4 C138 C139 C140 169.6(5) . . . . ?
C137 C138 C139 O1 176.9(5) . . . . ?
P4 C138 C139 O1 -9.7(8) . . . . ?
C133 O1 C139 C140 -19.7(8) . . . . ?
C133 O1 C139 C138 159.7(5) . . . . ?
C138 C139 C140 C135 4.1(10) . . . . ?
O1 C139 C140 C135 -176.6(6) . . . . ?
C138 C139 C140 C141 -177.5(6) . . . . ?
O1 C139 C140 C141 1.7(10) . . . . ?
C136 C135 C140 C139 -1.9(10) . . . . ?
C136 C135 C140 C141 179.8(7) . . . . ?
C133 C134 C141 C140 -14.2(9) . . . . ?
C129 C134 C141 C140 165.0(7) . . . . ?
C133 C134 C141 C143 -134.8(7) . . . . ?
C129 C134 C141 C143 44.4(9) . . . . ?
C133 C134 C141 C142 105.7(7) . . . . ?
C129 C134 C141 C142 -75.0(8) . . . . ?
C139 C140 C141 C134 14.3(9) . . . . ?
C135 C140 C141 C134 -167.5(6) . . . . ?
C139 C140 C141 C143 134.6(7) . . . . ?
C135 C140 C141 C143 -47.1(9) . . . . ?
C139 C140 C141 C142 -105.2(7) . . . . ?
C135 C140 C141 C142 73.0(8) . . . . ?
C149 C144 C145 C146 1.7(10) . . . . ?
C149 C144 C145 P3 -177.1(5) . . . . ?
C124 P3 C145 C146 -78.7(6) . . . . ?
C132 P3 C145 C146 170.5(5) . . . . ?
Co4 P3 C145 C146 47.8(6) . . . . ?
C124 P3 C145 C144 100.2(6) . . . . ?
C132 P3 C145 C144 -10.6(7) . . . . ?
Co4 P3 C145 C144 -133.3(5) . . . . ?
C144 C145 C146 C147 -2.7(11) . . . . ?
P3 C145 C146 C147 176.2(6) . . . . ?
C145 C146 C147 C148 2.1(12) . . . . ?
C146 C147 C148 C149 -0.5(12) . . . . ?
C147 C148 C149 C144 -0.4(11) . . . . ?
C145 C144 C149 C148 -0.2(11) . . . . ?
C155 C150 C151 C152 -2.4(11) . . . . ?
C150 C151 C152 C153 1.4(11) . . . . ?
C150 C151 C152 P4 -174.9(6) . . . . ?
C118 P4 C152 C151 75.1(6) . . . . ?
C138 P4 C152 C151 -174.0(5) . . . . ?
Co4 P4 C152 C151 -49.7(6) . . . . ?
C118 P4 C152 C153 -101.1(6) . . . . ?
C138 P4 C152 C153 9.9(6) . . . . ?
Co4 P4 C152 C153 134.2(5) . . . . ?
C151 C152 C153 C154 0.0(10) . . . . ?
P4 C152 C153 C154 176.1(5) . . . . ?
C152 C153 C154 C155 -0.4(10) . . . . ?
C153 C154 C155 C150 -0.5(11) . . . . ?
C151 C150 C155 C154 1.9(12) . . . . ?
C91 P6 C1 C94 89.8(6) . . . . ?
C103 P6 C1 C94 -22.7(6) . . . . ?
Co3 P6 C1 C94 -150.3(5) . . . . ?
C91 P6 C1 C98 -95.0(6) . . . . ?
C103 P6 C1 C98 152.5(6) . . . . ?
Co3 P6 C1 C98 24.9(6) . . . . ?
C84 C79 C80 C90 -11.9(9) . . . . ?
C93 C79 C80 C90 107.0(7) . . . . ?
C83 C79 C80 C90 -133.1(7) . . . . ?
C84 C79 C80 C81 166.3(6) . . . . ?
C93 C79 C80 C81 -74.8(8) . . . . ?
C83 C79 C80 C81 45.1(9) . . . . ?
C90 C80 C81 C82 -1.4(11) . . . . ?
C79 C80 C81 C82 -179.8(7) . . . . ?
C80 C81 C82 C92 2.5(12) . . . . ?
C80 C79 C84 C87 13.7(9) . . . . ?
C93 C79 C84 C87 -105.1(7) . . . . ?
C83 C79 C84 C87 135.9(6) . . . . ?
C80 C79 C84 C89 -165.6(6) . . . . ?
C93 C79 C84 C89 75.6(8) . . . . ?
C83 C79 C84 C89 -43.4(9) . . . . ?
C105 P5 C85 C87 86.6(6) . . . . ?
C111 P5 C85 C87 -162.9(5) . . . . ?
Co3 P5 C85 C87 -40.3(6) . . . . ?
C105 P5 C85 C86 -100.3(6) . . . . ?
C111 P5 C85 C86 10.2(7) . . . . ?
Co3 P5 C85 C86 132.8(6) . . . . ?
C87 C85 C86 C88 -1.0(11) . . . . ?
P5 C85 C86 C88 -174.1(6) . . . . ?
C90 O3 C87 C84 -20.6(8) . . . . ?
C90 O3 C87 C85 159.6(5) . . . . ?
C89 C84 C87 O3 -178.8(6) . . . . ?
C79 C84 C87 O3 1.8(10) . . . . ?
C89 C84 C87 C85 0.9(10) . . . . ?
C79 C84 C87 C85 -178.4(6) . . . . ?
C86 C85 C87 O3 179.5(6) . . . . ?
P5 C85 C87 O3 -6.8(7) . . . . ?
C86 C85 C87 C84 -0.2(10) . . . . ?
P5 C85 C87 C84 173.4(5) . . . . ?
C85 C86 C88 C89 1.5(12) . . . . ?
C86 C88 C89 C84 -0.8(12) . . . . ?
C87 C84 C89 C88 -0.4(11) . . . . ?
C79 C84 C89 C88 178.9(7) . . . . ?
C81 C80 C90 O3 176.4(6) . . . . ?
C79 C80 C90 O3 -5.3(10) . . . . ?
C81 C80 C90 C91 -0.9(10) . . . . ?
C79 C80 C90 C91 177.5(6) . . . . ?
C87 O3 C90 C80 22.3(8) . . . . ?
C87 O3 C90 C91 -160.2(5) . . . . ?
C80 C90 C91 C92 2.0(10) . . . . ?
O3 C90 C91 C92 -175.4(6) . . . . ?
C80 C90 C91 P6 -171.6(5) . . . . ?
O3 C90 C91 P6 11.0(8) . . . . ?
C1 P6 C91 C92 -17.0(7) . . . . ?
C103 P6 C91 C92 91.9(6) . . . . ?
Co3 P6 C91 C92 -139.4(5) . . . . ?
C1 P6 C91 C90 156.2(5) . . . . ?
C103 P6 C91 C90 -94.9(5) . . . . ?
Co3 P6 C91 C90 33.8(6) . . . . ?
C81 C82 C92 C91 -1.3(11) . . . . ?
C90 C91 C92 C82 -0.9(10) . . . . ?
P6 C91 C92 C82 172.3(5) . . . . ?
C98 C1 C94 C95 -1.2(10) . . . . ?
P6 C1 C94 C95 174.0(5) . . . . ?
C1 C94 C95 C96 0.1(11) . . . . ?
C94 C95 C96 C97 1.3(12) . . . . ?
C95 C96 C97 C98 -1.5(12) . . . . ?
C94 C1 C98 C97 1.0(11) . . . . ?
P6 C1 C98 C97 -174.4(6) . . . . ?
C96 C97 C98 C1 0.4(12) . . . . ?
C103 C99 C100 C102 0.1(11) . . . . ?
C104 C101 C102 C100 -1.7(13) . . . . ?
C99 C100 C102 C101 0.9(12) . . . . ?
C100 C99 C103 C104 -0.2(11) . . . . ?
C100 C99 C103 P6 175.9(6) . . . . ?
C1 P6 C103 C104 102.9(6) . . . . ?
C91 P6 C103 C104 -9.0(7) . . . . ?
Co3 P6 C103 C104 -132.6(5) . . . . ?
C1 P6 C103 C99 -73.0(6) . . . . ?
C91 P6 C103 C99 175.0(5) . . . . ?
Co3 P6 C103 C99 51.5(6) . . . . ?
C102 C101 C104 C103 1.6(12) . . . . ?
C99 C103 C104 C101 -0.6(11) . . . . ?
P6 C103 C104 C101 -176.4(6) . . . . ?
C85 P5 C105 C106 -166.4(5) . . . . ?
C111 P5 C105 C106 82.1(6) . . . . ?
Co3 P5 C105 C106 -45.1(6) . . . . ?
C85 P5 C105 C110 15.2(7) . . . . ?
C111 P5 C105 C110 -96.4(6) . . . . ?
Co3 P5 C105 C110 136.5(5) . . . . ?
C110 C105 C106 C107 0.8(11) . . . . ?
P5 C105 C106 C107 -177.7(6) . . . . ?
C105 C106 C107 C108 -0.5(12) . . . . ?
C106 C107 C108 C109 -0.1(12) . . . . ?
C107 C108 C109 C110 0.4(11) . . . . ?
C108 C109 C110 C105 0.0(11) . . . . ?
C106 C105 C110 C109 -0.5(10) . . . . ?
P5 C105 C110 C109 177.9(5) . . . . ?
C85 P5 C111 C115 87.5(5) . . . . ?
C105 P5 C111 C115 -160.5(5) . . . . ?
Co3 P5 C111 C115 -31.3(6) . . . . ?
C85 P5 C111 C112 -93.9(6) . . . . ?
C105 P5 C111 C112 18.0(6) . . . . ?
Co3 P5 C111 C112 147.2(5) . . . . ?
C115 C111 C112 C116 1.7(10) . . . . ?
P5 C111 C112 C116 -176.8(5) . . . . ?
C116 C113 C114 C115 -0.9(10) . . . . ?
C113 C114 C115 C111 0.2(10) . . . . ?
C112 C111 C115 C114 -0.6(10) . . . . ?
P5 C111 C115 C114 178.0(5) . . . . ?
C114 C113 C116 C112 2.0(10) . . . . ?
C111 C112 C116 C113 -2.4(10) . . . . ?

_refine_diff_density_max         1.234
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.153

_shelxl_version_number           2014/6

