# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_0207A-1
_database_code_depnum_ccdc_archive 'CCDC 1037278'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (MeSiP2)CoBr
_chemical_name_common            (MeSiP2)CoBr
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H39 Br Co P2 Si'
_chemical_formula_sum            'C25 H39 Br Co P2 Si'
_chemical_formula_weight         568.43

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1709(6)
_cell_length_b                   14.4443(6)
_cell_length_c                   15.9292(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.855(2)
_cell_angle_gamma                90
_cell_volume                     2774.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    51288
_cell_measurement_theta_min      2.200
_cell_measurement_theta_max      27.996

_exptl_crystal_description       platy
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   0.593
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.228
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51288
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6677
_reflns_number_gt                5577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+2.3579P] 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         6677
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Br1 Br -0.15699(2) 0.61716(2) 0.14531(2) 0.02847(7) Uani 1 1 d . . . . .
Co1 Co -0.02849(2) 0.70378(2) 0.24333(2) 0.01952(8) Uani 1 1 d . . . . .
P1 P 0.11658(5) 0.61058(4) 0.24103(4) 0.02030(12) Uani 1 1 d . . . . .
P2 P -0.12538(5) 0.83514(4) 0.24629(4) 0.02040(12) Uani 1 1 d . . . . .
Si1 Si 0.06794(5) 0.75742(4) 0.36419(4) 0.02003(13) Uani 1 1 d . . . . .
C3 C 0.23929(18) 0.65362(15) 0.31014(14) 0.0214(4) Uani 1 1 d . . . . .
C10 C -0.07882(19) 1.01343(16) 0.32058(16) 0.0275(5) Uani 1 1 d . . . . .
H10A H -0.1435 1.0354 0.2862 0.033 Uiso 1 1 calc R U . . .
C2 C 0.21858(18) 0.72358(15) 0.36742(13) 0.0210(4) Uani 1 1 d . . . . .
C4 C 0.3479(2) 0.62397(17) 0.30567(16) 0.0287(5) Uani 1 1 d . . . . .
H4A H 0.3613 0.5763 0.2673 0.034 Uiso 1 1 calc R U . . .
C8 C 0.04721(18) 0.88731(15) 0.36770(14) 0.0204(4) Uani 1 1 d . . . . .
C9 C -0.04714(18) 0.92097(15) 0.31535(14) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.0771(2) 1.04120(16) 0.42727(15) 0.0265(5) Uani 1 1 d . . . . .
H12A H 0.1201 1.0825 0.4649 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4165(2) 0.73212(18) 0.41535(17) 0.0331(6) Uani 1 1 d . . . . .
H6A H 0.4769 0.7588 0.4513 0.040 Uiso 1 1 calc R U . . .
C1 C 0.0264(2) 0.71454(19) 0.46772(16) 0.0359(6) Uani 1 1 d . . . . .
H1A H 0.0744 0.7429 0.5152 0.054 Uiso 1 1 calc R U . . .
H1B H 0.0343 0.6471 0.4708 0.054 Uiso 1 1 calc R U . . .
H1C H -0.0509 0.7315 0.4707 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3091(2) 0.76083(16) 0.42084(15) 0.0286(5) Uani 1 1 d . . . . .
H7A H 0.2965 0.8065 0.4614 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4356(2) 0.66440(19) 0.35734(17) 0.0331(6) Uani 1 1 d . . . . .
H5A H 0.5094 0.6456 0.3530 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0159(2) 1.07333(16) 0.37586(16) 0.0290(5) Uani 1 1 d . . . . .
H11A H -0.0367 1.1365 0.3784 0.035 Uiso 1 1 calc R U . . .
C13 C 0.10784(18) 0.94885(16) 0.42415(14) 0.0234(4) Uani 1 1 d . . . . .
H13A H 0.1708 0.9271 0.4607 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1711(2) 0.60147(16) 0.13817(15) 0.0259(5) Uani 1 1 d . . . . .
H18A H 0.2452 0.5707 0.1494 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0998(2) 0.5440(2) 0.07146(17) 0.0379(6) Uani 1 1 d . . . . .
H17A H 0.1342 0.5427 0.0193 0.057 Uiso 1 1 calc R U . . .
H17B H 0.0258 0.5716 0.0596 0.057 Uiso 1 1 calc R U . . .
H17C H 0.0936 0.4807 0.0925 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0947(2) 0.48903(16) 0.27204(17) 0.0296(5) Uani 1 1 d . . . . .
H15A H 0.0323 0.4644 0.2307 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1897(3) 0.69825(19) 0.10434(17) 0.0400(6) Uani 1 1 d . . . . .
H19A H 0.2185 0.6933 0.0500 0.060 Uiso 1 1 calc R U . . .
H19B H 0.2432 0.7315 0.1450 0.060 Uiso 1 1 calc R U . . .
H19C H 0.1192 0.7320 0.0963 0.060 Uiso 1 1 calc R U . . .
C14 C 0.0556(3) 0.4865(2) 0.35913(19) 0.0420(7) Uani 1 1 d . . . . .
H14A H 0.0439 0.4221 0.3751 0.063 Uiso 1 1 calc R U . . .
H14B H -0.0141 0.5209 0.3571 0.063 Uiso 1 1 calc R U . . .
H14C H 0.1120 0.5149 0.4011 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1930(3) 0.42417(19) 0.2686(2) 0.0437(7) Uani 1 1 d . . . . .
H16A H 0.1734 0.3617 0.2855 0.066 Uiso 1 1 calc R U . . .
H16B H 0.2569 0.4466 0.3074 0.066 Uiso 1 1 calc R U . . .
H16C H 0.2118 0.4226 0.2107 0.066 Uiso 1 1 calc R U . . .
C21 C -0.26609(19) 0.84318(19) 0.27803(16) 0.0303(5) Uani 1 1 d . . . . .
H21A H -0.2897 0.9095 0.2736 0.036 Uiso 1 1 calc R U . . .
C22 C -0.3511(2) 0.7863(2) 0.22038(17) 0.0341(6) Uani 1 1 d . . . . .
H22A H -0.4242 0.7930 0.2390 0.051 Uiso 1 1 calc R U . . .
H22B H -0.3292 0.7210 0.2232 0.051 Uiso 1 1 calc R U . . .
H22C H -0.3545 0.8084 0.1619 0.051 Uiso 1 1 calc R U . . .
C20 C -0.2637(3) 0.8132(3) 0.36923(19) 0.0587(10) Uani 1 1 d . . . . .
H20A H -0.3384 0.8182 0.3853 0.088 Uiso 1 1 calc R U . . .
H20B H -0.2128 0.8532 0.4060 0.088 Uiso 1 1 calc R U . . .
H20C H -0.2383 0.7489 0.3755 0.088 Uiso 1 1 calc R U . . .
C24 C -0.1403(2) 0.88283(17) 0.13688(15) 0.0295(5) Uani 1 1 d . . . . .
H24A H -0.1729 0.8322 0.0985 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0248(2) 0.9010(2) 0.11378(18) 0.0387(6) Uani 1 1 d . . . . .
H25A H -0.0311 0.9256 0.0560 0.058 Uiso 1 1 calc R U . . .
H25B H 0.0174 0.8431 0.1171 0.058 Uiso 1 1 calc R U . . .
H25C H 0.0136 0.9462 0.1534 0.058 Uiso 1 1 calc R U . . .
C23 C -0.2141(3) 0.9674(2) 0.1162(2) 0.0468(7) Uani 1 1 d . . . . .
H23A H -0.2153 0.9838 0.0564 0.070 Uiso 1 1 calc R U . . .
H23B H -0.1849 1.0195 0.1518 0.070 Uiso 1 1 calc R U . . .
H23C H -0.2897 0.9532 0.1270 0.070 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 Co1 2.4045(4) . ?
Co1 P1 2.2247(6) . ?
Co1 P2 2.2378(6) . ?
Co1 Si1 2.2509(6) . ?
P1 C3 1.838(2) . ?
P1 C15 1.853(2) . ?
P1 C18 1.854(2) . ?
P2 C9 1.835(2) . ?
P2 C21 1.854(2) . ?
P2 C24 1.860(2) . ?
Si1 C2 1.891(2) . ?
Si1 C1 1.894(3) . ?
Si1 C8 1.895(2) . ?
C3 C4 1.400(3) . ?
C3 C2 1.407(3) . ?
C10 C11 1.388(3) . ?
C10 C9 1.396(3) . ?
C2 C7 1.404(3) . ?
C4 C5 1.385(3) . ?
C8 C13 1.401(3) . ?
C8 C9 1.410(3) . ?
C12 C11 1.383(4) . ?
C12 C13 1.388(3) . ?
C6 C7 1.385(4) . ?
C6 C5 1.387(4) . ?
C18 C17 1.522(3) . ?
C18 C19 1.526(4) . ?
C15 C16 1.527(4) . ?
C15 C14 1.527(4) . ?
C21 C20 1.512(4) . ?
C21 C22 1.526(3) . ?
C24 C25 1.524(4) . ?
C24 C23 1.526(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 159.25(3) . . ?
P1 Co1 Si1 84.27(2) . . ?
P2 Co1 Si1 84.54(2) . . ?
P1 Co1 Br1 96.988(19) . . ?
P2 Co1 Br1 99.035(19) . . ?
Si1 Co1 Br1 162.05(2) . . ?
C3 P1 C15 107.19(11) . . ?
C3 P1 C18 101.18(10) . . ?
C15 P1 C18 104.49(11) . . ?
C3 P1 Co1 111.54(7) . . ?
C15 P1 Co1 115.18(8) . . ?
C18 P1 Co1 115.98(8) . . ?
C9 P2 C21 102.54(10) . . ?
C9 P2 C24 106.72(11) . . ?
C21 P2 C24 104.89(12) . . ?
C9 P2 Co1 110.71(7) . . ?
C21 P2 Co1 124.60(9) . . ?
C24 P2 Co1 106.17(8) . . ?
C2 Si1 C1 105.35(12) . . ?
C2 Si1 C8 112.80(10) . . ?
C1 Si1 C8 104.22(11) . . ?
C2 Si1 Co1 108.94(7) . . ?
C1 Si1 Co1 117.53(9) . . ?
C8 Si1 Co1 108.07(7) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 P1 124.14(17) . . ?
C2 C3 P1 115.36(16) . . ?
C11 C10 C9 120.1(2) . . ?
C7 C2 C3 118.2(2) . . ?
C7 C2 Si1 126.50(18) . . ?
C3 C2 Si1 115.27(16) . . ?
C5 C4 C3 119.8(2) . . ?
C13 C8 C9 118.4(2) . . ?
C13 C8 Si1 125.92(17) . . ?
C9 C8 Si1 115.14(16) . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 P2 123.87(18) . . ?
C8 C9 P2 115.82(16) . . ?
C11 C12 C13 120.3(2) . . ?
C7 C6 C5 119.9(2) . . ?
C6 C7 C2 121.1(2) . . ?
C4 C5 C6 120.5(2) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C13 C8 120.8(2) . . ?
C17 C18 C19 110.5(2) . . ?
C17 C18 P1 114.65(18) . . ?
C19 C18 P1 109.58(16) . . ?
C16 C15 C14 111.2(2) . . ?
C16 C15 P1 115.46(19) . . ?
C14 C15 P1 109.79(17) . . ?
C20 C21 C22 110.3(2) . . ?
C20 C21 P2 110.28(19) . . ?
C22 C21 P2 112.18(17) . . ?
C25 C24 C23 110.2(2) . . ?
C25 C24 P2 108.38(17) . . ?
C23 C24 P2 118.6(2) . . ?

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
C15 P1 C3 C4 70.0(2) . . . . ?
C18 P1 C3 C4 -39.2(2) . . . . ?
Co1 P1 C3 C4 -163.10(18) . . . . ?
C15 P1 C3 C2 -112.90(18) . . . . ?
C18 P1 C3 C2 137.95(17) . . . . ?
Co1 P1 C3 C2 14.03(19) . . . . ?
C4 C3 C2 C7 -1.5(3) . . . . ?
P1 C3 C2 C7 -178.72(17) . . . . ?
C4 C3 C2 Si1 178.85(18) . . . . ?
P1 C3 C2 Si1 1.6(2) . . . . ?
C1 Si1 C2 C7 -68.9(2) . . . . ?
C8 Si1 C2 C7 44.2(2) . . . . ?
Co1 Si1 C2 C7 164.19(19) . . . . ?
C1 Si1 C2 C3 110.79(18) . . . . ?
C8 Si1 C2 C3 -136.15(17) . . . . ?
Co1 Si1 C2 C3 -16.15(18) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
P1 C3 C4 C5 176.34(19) . . . . ?
C2 Si1 C8 C13 -47.5(2) . . . . ?
C1 Si1 C8 C13 66.3(2) . . . . ?
Co1 Si1 C8 C13 -167.97(17) . . . . ?
C2 Si1 C8 C9 141.00(16) . . . . ?
C1 Si1 C8 C9 -105.25(18) . . . . ?
Co1 Si1 C8 C9 20.51(18) . . . . ?
C11 C10 C9 C8 1.7(3) . . . . ?
C11 C10 C9 P2 178.69(18) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
Si1 C8 C9 C10 171.87(18) . . . . ?
C13 C8 C9 P2 -177.59(16) . . . . ?
Si1 C8 C9 P2 -5.4(2) . . . . ?
C21 P2 C9 C10 -54.5(2) . . . . ?
C24 P2 C9 C10 55.4(2) . . . . ?
Co1 P2 C9 C10 170.55(18) . . . . ?
C21 P2 C9 C8 122.61(18) . . . . ?
C24 P2 C9 C8 -127.41(17) . . . . ?
Co1 P2 C9 C8 -12.29(18) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
C3 C2 C7 C6 2.4(4) . . . . ?
Si1 C2 C7 C6 -178.00(19) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C7 C6 C5 C4 -1.1(4) . . . . ?
C13 C12 C11 C10 -0.2(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C11 C12 C13 C8 1.6(3) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
Si1 C8 C13 C12 -172.56(17) . . . . ?
C3 P1 C18 C17 164.70(18) . . . . ?
C15 P1 C18 C17 53.5(2) . . . . ?
Co1 P1 C18 C17 -74.47(19) . . . . ?
C3 P1 C18 C19 -70.3(2) . . . . ?
C15 P1 C18 C19 178.42(18) . . . . ?
Co1 P1 C18 C19 50.5(2) . . . . ?
C3 P1 C15 C16 -56.6(2) . . . . ?
C18 P1 C15 C16 50.2(2) . . . . ?
Co1 P1 C15 C16 178.61(18) . . . . ?
C3 P1 C15 C14 70.0(2) . . . . ?
C18 P1 C15 C14 176.80(18) . . . . ?
Co1 P1 C15 C14 -54.8(2) . . . . ?
C9 P2 C21 C20 -64.2(2) . . . . ?
C24 P2 C21 C20 -175.6(2) . . . . ?
Co1 P2 C21 C20 62.2(2) . . . . ?
C9 P2 C21 C22 172.42(19) . . . . ?
C24 P2 C21 C22 61.1(2) . . . . ?
Co1 P2 C21 C22 -61.2(2) . . . . ?
C9 P2 C24 C25 57.92(19) . . . . ?
C21 P2 C24 C25 166.24(18) . . . . ?
Co1 P2 C24 C25 -60.22(18) . . . . ?
C9 P2 C24 C23 -68.6(2) . . . . ?
C21 P2 C24 C23 39.7(2) . . . . ?
Co1 P2 C24 C23 173.26(19) . . . . ?

_refine_diff_density_max         2.145
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF/Pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_N0185A-1
_database_code_depnum_ccdc_archive 'CCDC 1037280'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (PhSiP2)CoBr
_chemical_name_common            (PhSiP2)CoBr
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 Br Co P2 Si'
_chemical_formula_sum            'C30 H41 Br Co P2 Si'
_chemical_formula_weight         630.50

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0181(10)
_cell_length_b                   18.0167(17)
_cell_length_c                   15.4914(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.734(3)
_cell_angle_gamma                90
_cell_volume                     3039.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    120161
_cell_measurement_theta_min      2.891
_cell_measurement_theta_max      33.435

_exptl_crystal_description       platy
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   0.531
_exptl_transmission_factor_max   0.747
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.041
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120161
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.891
_diffrn_reflns_theta_max         33.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11757
_reflns_number_gt                8277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+2.1470P] 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         11757
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.19645(2) 0.61690(2) 0.91748(2) 0.03401(8) Uani 1 1 d . . . . .
Co1 Co 0.22811(3) 0.53638(2) 0.80379(2) 0.02545(8) Uani 1 1 d . . . . .
P2 P 0.38827(5) 0.58809(3) 0.75718(4) 0.02071(11) Uani 1 1 d . . . . .
P1 P 0.04191(5) 0.49008(3) 0.76153(4) 0.02185(11) Uani 1 1 d . . . . .
Si1 Si 0.29332(5) 0.43103(3) 0.74868(4) 0.02098(12) Uani 1 1 d . . . . .
C1 C 0.35426(19) 0.35755(12) 0.83159(14) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.0429(2) 0.40719(13) 0.69385(14) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.46416(19) 0.52612(12) 0.68870(13) 0.0206(4) Uani 1 1 d . . . . .
C7 C 0.1591(2) 0.38317(11) 0.68017(14) 0.0216(4) Uani 1 1 d . . . . .
C13 C 0.42452(19) 0.45246(12) 0.68669(14) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.4765(2) 0.35835(13) 0.87334(16) 0.0296(5) Uani 1 1 d . . . . .
H6A H 0.5310 0.3950 0.8573 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6122(2) 0.49576(15) 0.59431(15) 0.0305(5) Uani 1 1 d . . . . .
H16A H 0.6740 0.5107 0.5614 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5776(2) 0.42198(15) 0.59528(17) 0.0333(5) Uani 1 1 d . . . . .
H17A H 0.6177 0.3860 0.5647 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1665(3) 0.32173(13) 0.62565(17) 0.0333(5) Uani 1 1 d . . . . .
H12A H 0.2446 0.3051 0.6148 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5570(2) 0.54770(14) 0.64103(15) 0.0290(5) Uani 1 1 d . . . . .
H15A H 0.5818 0.5982 0.6409 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2788(2) 0.30127(13) 0.85637(16) 0.0285(5) Uani 1 1 d . . . . .
H2A H 0.1961 0.2981 0.8285 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4849(2) 0.40064(15) 0.64064(19) 0.0343(5) Uani 1 1 d . . . . .
H18A H 0.4614 0.3499 0.6407 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3219(3) 0.25016(15) 0.92046(17) 0.0376(6) Uani 1 1 d . . . . .
H3A H 0.2687 0.2128 0.9364 0.045 Uiso 1 1 calc R U . . .
C9 C -0.0632(2) 0.36987(16) 0.65430(18) 0.0368(6) Uani 1 1 d . . . . .
H9A H -0.1420 0.3866 0.6635 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5200(3) 0.30701(15) 0.93752(17) 0.0375(6) Uani 1 1 d . . . . .
H5A H 0.6032 0.3088 0.9649 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0525(3) 0.30868(16) 0.60193(17) 0.0383(6) Uani 1 1 d . . . . .
H10A H -0.1241 0.2829 0.5760 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4425(3) 0.25364(16) 0.96122(16) 0.0404(7) Uani 1 1 d . . . . .
H4A H 0.4717 0.2190 1.0058 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0614(3) 0.28499(14) 0.58735(17) 0.0370(6) Uani 1 1 d . . . . .
H11A H 0.0680 0.2433 0.5509 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0353(2) 0.46719(14) 0.85649(16) 0.0287(5) Uani 1 1 d . . . . .
H20A H -0.0437 0.5151 0.8877 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0703(2) 0.55190(15) 0.69429(17) 0.0318(5) Uani 1 1 d . . . . .
H23A H -0.1538 0.5302 0.6941 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0475(3) 0.55563(18) 0.59958(18) 0.0414(6) Uani 1 1 d . . . . .
H24A H -0.1085 0.5883 0.5662 0.062 Uiso 1 1 calc R U . . .
H24B H -0.0544 0.5058 0.5741 0.062 Uiso 1 1 calc R U . . .
H24C H 0.0351 0.5752 0.5977 0.062 Uiso 1 1 calc R U . . .
C21 C -0.1643(3) 0.4346(2) 0.8362(2) 0.0520(8) Uani 1 1 d . . . . .
H21A H -0.1959 0.4249 0.8909 0.078 Uiso 1 1 calc R U . . .
H21B H -0.1615 0.3881 0.8038 0.078 Uiso 1 1 calc R U . . .
H21C H -0.2183 0.4700 0.8009 0.078 Uiso 1 1 calc R U . . .
C22 C -0.0696(3) 0.62873(18) 0.7357(2) 0.0490(8) Uani 1 1 d . . . . .
H22A H -0.1294 0.6606 0.6998 0.073 Uiso 1 1 calc R U . . .
H22B H 0.0125 0.6505 0.7393 0.073 Uiso 1 1 calc R U . . .
H22C H -0.0915 0.6245 0.7945 0.073 Uiso 1 1 calc R U . . .
C19 C 0.0465(3) 0.41787(19) 0.92037(18) 0.0430(7) Uani 1 1 d . . . . .
H19A H 0.0046 0.4064 0.9702 0.064 Uiso 1 1 calc R U . . .
H19B H 0.1237 0.4437 0.9409 0.064 Uiso 1 1 calc R U . . .
H19C H 0.0638 0.3717 0.8911 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5080(2) 0.61754(13) 0.84820(15) 0.0256(4) Uani 1 1 d . . . . .
H26A H 0.4674 0.6533 0.8841 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5495(2) 0.55256(15) 0.90750(17) 0.0342(5) Uani 1 1 d . . . . .
H25A H 0.6125 0.5692 0.9551 0.051 Uiso 1 1 calc R U . . .
H25B H 0.5837 0.5138 0.8739 0.051 Uiso 1 1 calc R U . . .
H25C H 0.4792 0.5326 0.9319 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6185(3) 0.65816(18) 0.8222(2) 0.0422(7) Uani 1 1 d . . . . .
H27A H 0.6757 0.6712 0.8748 0.063 Uiso 1 1 calc R U . . .
H27B H 0.5907 0.7034 0.7901 0.063 Uiso 1 1 calc R U . . .
H27C H 0.6600 0.6259 0.7849 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3581(2) 0.67318(13) 0.69095(16) 0.0301(5) Uani 1 1 d . . . . .
H29A H 0.4370 0.6887 0.6718 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3143(3) 0.73699(15) 0.7434(2) 0.0470(7) Uani 1 1 d . . . . .
H28A H 0.2995 0.7810 0.7061 0.071 Uiso 1 1 calc R U . . .
H28B H 0.3772 0.7482 0.7934 0.071 Uiso 1 1 calc R U . . .
H28C H 0.2379 0.7227 0.7642 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2653(3) 0.65811(18) 0.6092(2) 0.0446(7) Uani 1 1 d . . . . .
H30A H 0.2507 0.7039 0.5750 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1880 0.6409 0.6262 0.067 Uiso 1 1 calc R U . . .
H30C H 0.2977 0.6199 0.5739 0.067 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 Co1 2.3483(4) . ?
Co1 P2 2.2113(6) . ?
Co1 P1 2.2194(6) . ?
Co1 Si1 2.2437(7) . ?
P2 C14 1.828(2) . ?
P2 C29 1.847(2) . ?
P2 C26 1.856(2) . ?
P1 C8 1.826(2) . ?
P1 C20 1.854(2) . ?
P1 C23 1.861(2) . ?
Si1 C7 1.892(2) . ?
Si1 C13 1.893(2) . ?
Si1 C1 1.895(2) . ?
C1 C2 1.401(3) . ?
C1 C6 1.403(3) . ?
C8 C7 1.397(3) . ?
C8 C9 1.406(3) . ?
C14 C13 1.396(3) . ?
C14 C15 1.404(3) . ?
C7 C12 1.402(3) . ?
C13 C18 1.402(3) . ?
C6 C5 1.389(4) . ?
C16 C15 1.380(3) . ?
C16 C17 1.383(4) . ?
C17 C18 1.380(4) . ?
C12 C11 1.387(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.383(4) . ?
C9 C10 1.384(4) . ?
C5 C4 1.373(4) . ?
C10 C11 1.377(4) . ?
C20 C19 1.520(4) . ?
C20 C21 1.525(4) . ?
C23 C22 1.525(4) . ?
C23 C24 1.527(4) . ?
C26 C25 1.515(4) . ?
C26 C27 1.526(3) . ?
C29 C30 1.526(4) . ?
C29 C28 1.528(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Co1 P1 144.08(3) . . ?
P2 Co1 Si1 85.11(2) . . ?
P1 Co1 Si1 84.54(2) . . ?
P2 Co1 Br1 101.618(19) . . ?
P1 Co1 Br1 102.560(19) . . ?
Si1 Co1 Br1 154.24(2) . . ?
C14 P2 C29 104.14(11) . . ?
C14 P2 C26 106.29(10) . . ?
C29 P2 C26 103.42(11) . . ?
C14 P2 Co1 112.97(7) . . ?
C29 P2 Co1 116.48(8) . . ?
C26 P2 Co1 112.50(7) . . ?
C8 P1 C20 108.50(11) . . ?
C8 P1 C23 103.28(11) . . ?
C20 P1 C23 103.39(12) . . ?
C8 P1 Co1 113.00(7) . . ?
C20 P1 Co1 111.38(8) . . ?
C23 P1 Co1 116.48(9) . . ?
C7 Si1 C13 113.61(10) . . ?
C7 Si1 C1 103.19(9) . . ?
C13 Si1 C1 105.49(10) . . ?
C7 Si1 Co1 109.32(7) . . ?
C13 Si1 Co1 109.50(7) . . ?
C1 Si1 Co1 115.73(7) . . ?
C2 C1 C6 116.7(2) . . ?
C2 C1 Si1 121.83(17) . . ?
C6 C1 Si1 121.45(18) . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 P1 115.23(16) . . ?
C9 C8 P1 124.34(19) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 P2 115.13(15) . . ?
C15 C14 P2 124.75(17) . . ?
C8 C7 C12 118.3(2) . . ?
C8 C7 Si1 115.44(16) . . ?
C12 C7 Si1 125.84(18) . . ?
C14 C13 C18 118.3(2) . . ?
C14 C13 Si1 116.30(15) . . ?
C18 C13 Si1 125.43(18) . . ?
C5 C6 C1 121.7(2) . . ?
C15 C16 C17 120.1(2) . . ?
C18 C17 C16 120.0(2) . . ?
C11 C12 C7 120.9(2) . . ?
C16 C15 C14 120.2(2) . . ?
C3 C2 C1 121.7(2) . . ?
C17 C18 C13 121.2(2) . . ?
C4 C3 C2 119.9(3) . . ?
C10 C9 C8 119.8(3) . . ?
C4 C5 C6 119.8(2) . . ?
C11 C10 C9 120.2(2) . . ?
C5 C4 C3 120.2(2) . . ?
C10 C11 C12 120.3(2) . . ?
C19 C20 C21 110.5(2) . . ?
C19 C20 P1 110.40(16) . . ?
C21 C20 P1 116.59(19) . . ?
C22 C23 C24 111.9(3) . . ?
C22 C23 P1 110.34(18) . . ?
C24 C23 P1 111.84(18) . . ?
C25 C26 C27 110.6(2) . . ?
C25 C26 P2 110.73(16) . . ?
C27 C26 P2 116.08(18) . . ?
C30 C29 C28 110.4(2) . . ?
C30 C29 P2 110.78(18) . . ?
C28 C29 P2 111.97(18) . . ?

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
C7 Si1 C1 C2 -26.2(2) . . . . ?
C13 Si1 C1 C2 -145.69(18) . . . . ?
Co1 Si1 C1 C2 93.11(18) . . . . ?
C7 Si1 C1 C6 155.89(18) . . . . ?
C13 Si1 C1 C6 36.4(2) . . . . ?
Co1 Si1 C1 C6 -84.76(18) . . . . ?
C20 P1 C8 C7 -122.22(18) . . . . ?
C23 P1 C8 C7 128.53(18) . . . . ?
Co1 P1 C8 C7 1.82(19) . . . . ?
C20 P1 C8 C9 60.0(2) . . . . ?
C23 P1 C8 C9 -49.2(2) . . . . ?
Co1 P1 C8 C9 -175.9(2) . . . . ?
C29 P2 C14 C13 -137.16(17) . . . . ?
C26 P2 C14 C13 114.00(17) . . . . ?
Co1 P2 C14 C13 -9.85(18) . . . . ?
C29 P2 C14 C15 43.6(2) . . . . ?
C26 P2 C14 C15 -65.3(2) . . . . ?
Co1 P2 C14 C15 170.88(18) . . . . ?
C9 C8 C7 C12 0.6(3) . . . . ?
P1 C8 C7 C12 -177.25(17) . . . . ?
C9 C8 C7 Si1 -172.56(19) . . . . ?
P1 C8 C7 Si1 9.6(2) . . . . ?
C13 Si1 C7 C8 -139.52(16) . . . . ?
C1 Si1 C7 C8 106.79(17) . . . . ?
Co1 Si1 C7 C8 -16.89(18) . . . . ?
C13 Si1 C7 C12 47.9(2) . . . . ?
C1 Si1 C7 C12 -65.8(2) . . . . ?
Co1 Si1 C7 C12 170.55(18) . . . . ?
C15 C14 C13 C18 3.9(3) . . . . ?
P2 C14 C13 C18 -175.43(18) . . . . ?
C15 C14 C13 Si1 -176.90(17) . . . . ?
P2 C14 C13 Si1 3.8(2) . . . . ?
C7 Si1 C13 C14 126.06(17) . . . . ?
C1 Si1 C13 C14 -121.64(17) . . . . ?
Co1 Si1 C13 C14 3.53(18) . . . . ?
C7 Si1 C13 C18 -54.8(2) . . . . ?
C1 Si1 C13 C18 57.5(2) . . . . ?
Co1 Si1 C13 C18 -177.3(2) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
Si1 C1 C6 C5 176.51(18) . . . . ?
C15 C16 C17 C18 2.2(4) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
Si1 C7 C12 C11 171.4(2) . . . . ?
C17 C16 C15 C14 -1.0(4) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
P2 C14 C15 C16 177.12(18) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
Si1 C1 C2 C3 -176.33(19) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C14 C13 C18 C17 -2.7(4) . . . . ?
Si1 C13 C18 C17 178.2(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
P1 C8 C9 C10 178.0(2) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C7 C12 C11 C10 0.4(4) . . . . ?
C8 P1 C20 C19 72.3(2) . . . . ?
C23 P1 C20 C19 -178.5(2) . . . . ?
Co1 P1 C20 C19 -52.7(2) . . . . ?
C8 P1 C20 C21 -54.9(3) . . . . ?
C23 P1 C20 C21 54.3(3) . . . . ?
Co1 P1 C20 C21 -179.9(2) . . . . ?
C8 P1 C23 C22 -172.1(2) . . . . ?
C20 P1 C23 C22 74.8(2) . . . . ?
Co1 P1 C23 C22 -47.7(2) . . . . ?
C8 P1 C23 C24 -46.9(2) . . . . ?
C20 P1 C23 C24 -159.9(2) . . . . ?
Co1 P1 C23 C24 77.6(2) . . . . ?
C14 P2 C26 C25 -67.60(18) . . . . ?
C29 P2 C26 C25 -176.96(17) . . . . ?
Co1 P2 C26 C25 56.53(18) . . . . ?
C14 P2 C26 C27 59.5(2) . . . . ?
C29 P2 C26 C27 -49.8(2) . . . . ?
Co1 P2 C26 C27 -176.36(18) . . . . ?
C14 P2 C29 C30 66.0(2) . . . . ?
C26 P2 C29 C30 176.91(19) . . . . ?
Co1 P2 C29 C30 -59.1(2) . . . . ?
C14 P2 C29 C28 -170.3(2) . . . . ?
C26 P2 C29 C28 -59.3(2) . . . . ?
Co1 P2 C29 C28 64.6(2) . . . . ?

_refine_diff_density_max         1.554
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF/Pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_0196A-1
_database_code_depnum_ccdc_archive 'CCDC 1037282'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[MeSiHPH2][CoBr4]'
_chemical_name_common            '[MeSiHPH2][CoBr4]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H42 P2 Si, Br4 Co'
_chemical_formula_sum            'C25 H42 Br4 Co P2 Si'
_chemical_formula_weight         811.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.6793(6)
_cell_length_b                   16.1950(6)
_cell_length_c                   23.2286(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6650.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    85725
_cell_measurement_theta_min      2.304
_cell_measurement_theta_max      30.149

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   0.580
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.468
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85725
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         30.149
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9304
_reflns_number_gt                5603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+4.0316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9304
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.10485(3) 0.19222(3) 0.13023(2) 0.02433(12) Uani 1 1 d . . . . .
Br1 Br 0.23772(2) 0.16108(2) 0.12778(2) 0.03296(10) Uani 1 1 d . . . . .
Br2 Br 0.07998(2) 0.31917(2) 0.07696(2) 0.03165(10) Uani 1 1 d . . . . .
Br3 Br 0.03761(2) 0.07848(2) 0.08597(2) 0.03464(10) Uani 1 1 d . . . . .
Br4 Br 0.06485(2) 0.21260(2) 0.22869(2) 0.03536(11) Uani 1 1 d . . . . .
P1 P 0.96423(5) 0.44100(6) 0.18448(4) 0.0244(2) Uani 1 1 d . . . . .
P2 P 0.85892(5) 0.18264(6) 0.02424(4) 0.0233(2) Uani 1 1 d . . . . .
Si1 Si 0.86132(6) 0.25319(6) 0.17032(4) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.8585(2) 0.1531(2) 0.20809(18) 0.0429(11) Uani 1 1 d . . . . .
H1E H 0.8649 0.1082 0.1802 0.064 Uiso 1 1 calc R U . . .
H1D H 0.8097 0.1469 0.2276 0.064 Uiso 1 1 calc R U . . .
H1C H 0.8993 0.1508 0.2365 0.064 Uiso 1 1 calc R U . . .
C2 C 0.84874(19) 0.3373(2) 0.22575(14) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.88545(19) 0.4148(2) 0.22974(14) 0.0225(8) Uani 1 1 d . . . . .
C4 C 0.8653(2) 0.4721(2) 0.27186(15) 0.0278(8) Uani 1 1 d . . . . .
H4A H 0.8901 0.5241 0.2731 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8093(2) 0.4542(2) 0.31212(16) 0.0317(9) Uani 1 1 d . . . . .
H5A H 0.7954 0.4935 0.3406 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7744(2) 0.3780(2) 0.30969(15) 0.0314(9) Uani 1 1 d . . . . .
H6A H 0.7366 0.3644 0.3372 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7936(2) 0.3211(2) 0.26780(15) 0.0289(8) Uani 1 1 d . . . . .
H7A H 0.7686 0.2692 0.2674 0.035 Uiso 1 1 calc R U . . .
C8 C 0.78092(18) 0.2625(2) 0.11647(14) 0.0207(8) Uani 1 1 d . . . . .
C9 C 0.78280(18) 0.2391(2) 0.05740(14) 0.0209(7) Uani 1 1 d . . . . .
C10 C 0.72117(19) 0.2551(2) 0.02175(15) 0.0287(8) Uani 1 1 d . . . . .
H10A H 0.7235 0.2397 -0.0177 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6566(2) 0.2931(2) 0.04264(16) 0.0324(9) Uani 1 1 d . . . . .
H11A H 0.6155 0.3052 0.0176 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6526(2) 0.3129(2) 0.09992(15) 0.0298(9) Uani 1 1 d . . . . .
H12A H 0.6077 0.3369 0.1150 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7137(2) 0.2982(2) 0.13593(15) 0.0273(8) Uani 1 1 d . . . . .
H13A H 0.7096 0.3130 0.1754 0.033 Uiso 1 1 calc R U . . .
C14 C 1.0623(2) 0.4395(2) 0.27590(18) 0.0429(11) Uani 1 1 d . . . . .
H14A H 1.1022 0.4678 0.2975 0.064 Uiso 1 1 calc R U . . .
H14B H 1.0813 0.3862 0.2620 0.064 Uiso 1 1 calc R U . . .
H14C H 1.0186 0.4303 0.3010 0.064 Uiso 1 1 calc R U . . .
C15 C 1.0386(2) 0.4925(2) 0.22470(15) 0.0278(8) Uani 1 1 d . . . . .
H15A H 1.0189 0.5464 0.2393 0.033 Uiso 1 1 calc R U . . .
C16 C 1.1048(2) 0.5094(3) 0.18290(19) 0.0460(11) Uani 1 1 d . . . . .
H16A H 1.1457 0.5375 0.2036 0.069 Uiso 1 1 calc R U . . .
H16B H 1.0872 0.5446 0.1513 0.069 Uiso 1 1 calc R U . . .
H16C H 1.1235 0.4570 0.1673 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9047(3) 0.5848(3) 0.13704(18) 0.0526(13) Uani 1 1 d . . . . .
H17A H 0.8908 0.6143 0.1017 0.079 Uiso 1 1 calc R U . . .
H17B H 0.9429 0.6167 0.1580 0.079 Uiso 1 1 calc R U . . .
H17C H 0.8597 0.5780 0.1613 0.079 Uiso 1 1 calc R U . . .
C18 C 0.9367(2) 0.4999(2) 0.12158(16) 0.0348(9) Uani 1 1 d . . . . .
H18A H 0.9834 0.5092 0.0982 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8827(3) 0.4502(3) 0.08510(18) 0.0465(11) Uani 1 1 d . . . . .
H19A H 0.8684 0.4824 0.0511 0.070 Uiso 1 1 calc R U . . .
H19B H 0.8374 0.4372 0.1076 0.070 Uiso 1 1 calc R U . . .
H19C H 0.9073 0.3989 0.0729 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8206(2) 0.0356(3) 0.07675(17) 0.0408(10) Uani 1 1 d . . . . .
H20A H 0.8085 -0.0230 0.0721 0.061 Uiso 1 1 calc R U . . .
H20B H 0.7779 0.0640 0.0950 0.061 Uiso 1 1 calc R U . . .
H20C H 0.8657 0.0414 0.1009 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8358(2) 0.0742(2) 0.01740(15) 0.0289(9) Uani 1 1 d . . . . .
H21A H 0.8815 0.0461 0.0013 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7709(2) 0.0585(2) -0.02475(17) 0.0410(10) Uani 1 1 d . . . . .
H22A H 0.7610 -0.0009 -0.0272 0.061 Uiso 1 1 calc R U . . .
H22B H 0.7848 0.0794 -0.0629 0.061 Uiso 1 1 calc R U . . .
H22C H 0.7253 0.0869 -0.0112 0.061 Uiso 1 1 calc R U . . .
C23 C 0.9096(2) 0.3134(2) -0.04043(18) 0.0398(10) Uani 1 1 d . . . . .
H23A H 0.9223 0.3351 -0.0786 0.060 Uiso 1 1 calc R U . . .
H23B H 0.9544 0.3155 -0.0157 0.060 Uiso 1 1 calc R U . . .
H23C H 0.8692 0.3469 -0.0234 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8830(2) 0.2248(2) -0.04599(15) 0.0288(9) Uani 1 1 d . . . . .
H24A H 0.8362 0.2246 -0.0701 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9421(2) 0.1694(3) -0.07581(17) 0.0391(10) Uani 1 1 d . . . . .
H25A H 0.9546 0.1924 -0.1136 0.059 Uiso 1 1 calc R U . . .
H25B H 0.9214 0.1136 -0.0806 0.059 Uiso 1 1 calc R U . . .
H25C H 0.9880 0.1668 -0.0522 0.059 Uiso 1 1 calc R U . . .
H1 H 0.928(2) 0.256(2) 0.1436(16) 0.047 Uiso 1 1 d . U . . .
H2 H 0.994(2) 0.373(2) 0.1643(15) 0.047 Uiso 1 1 d . U . . .
H3 H 0.917(2) 0.188(2) 0.0555(17) 0.047 Uiso 1 1 d . 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 Br1 2.4031(6) . ?
Co1 Br4 2.4166(6) . ?
Co1 Br3 2.4214(6) . ?
Co1 Br2 2.4396(6) . ?
P1 C3 1.796(4) . ?
P1 C18 1.811(4) . ?
P1 C15 1.816(4) . ?
P1 H2 1.31(4) . ?
P2 C9 1.800(3) . ?
P2 C21 1.811(4) . ?
P2 C24 1.819(4) . ?
P2 H3 1.26(4) . ?
Si1 C1 1.844(4) . ?
Si1 C2 1.888(4) . ?
Si1 C8 1.899(3) . ?
Si1 H1 1.33(4) . ?
C1 H1E 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.405(5) . ?
C2 C3 1.415(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.397(5) . ?
C8 C9 1.424(4) . ?
C9 C10 1.393(5) . ?
C10 C11 1.385(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.525(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.545(5) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.531(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.508(5) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.537(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.530(5) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.516(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.542(5) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Co1 Br4 109.71(2) . . ?
Br1 Co1 Br3 108.07(2) . . ?
Br4 Co1 Br3 111.22(2) . . ?
Br1 Co1 Br2 109.94(2) . . ?
Br4 Co1 Br2 108.19(2) . . ?
Br3 Co1 Br2 109.71(2) . . ?
C3 P1 C18 112.87(17) . . ?
C3 P1 C15 111.66(16) . . ?
C18 P1 C15 111.58(18) . . ?
C3 P1 H2 108.5(16) . . ?
C18 P1 H2 105.3(16) . . ?
C15 P1 H2 106.5(16) . . ?
C9 P2 C21 111.20(16) . . ?
C9 P2 C24 111.62(16) . . ?
C21 P2 C24 109.76(17) . . ?
C9 P2 H3 109.2(17) . . ?
C21 P2 H3 107.5(17) . . ?
C24 P2 H3 107.4(17) . . ?
C1 Si1 C2 107.87(18) . . ?
C1 Si1 C8 111.26(17) . . ?
C2 Si1 C8 107.69(15) . . ?
C1 Si1 H1 106.3(16) . . ?
C2 Si1 H1 113.3(16) . . ?
C8 Si1 H1 110.5(16) . . ?
Si1 C1 H1E 109.5 . . ?
Si1 C1 H1D 109.5 . . ?
H1E C1 H1D 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1E C1 H1C 109.5 . . ?
H1D C1 H1C 109.5 . . ?
C7 C2 C3 116.0(3) . . ?
C7 C2 Si1 114.9(3) . . ?
C3 C2 Si1 129.1(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 P1 116.8(3) . . ?
C2 C3 P1 121.8(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C2 122.4(3) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
C13 C8 C9 116.2(3) . . ?
C13 C8 Si1 117.2(2) . . ?
C9 C8 Si1 126.6(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 P2 115.2(3) . . ?
C8 C9 P2 124.4(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 122.6(3) . . ?
C12 C13 H13A 118.7 . . ?
C8 C13 H13A 118.7 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 112.5(3) . . ?
C14 C15 P1 110.0(2) . . ?
C16 C15 P1 107.9(3) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
P1 C15 H15A 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 112.1(3) . . ?
C19 C18 P1 110.0(3) . . ?
C17 C18 P1 112.5(3) . . ?
C19 C18 H18A 107.3 . . ?
C17 C18 H18A 107.3 . . ?
P1 C18 H18A 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C20 112.1(3) . . ?
C22 C21 P2 112.7(3) . . ?
C20 C21 P2 110.8(3) . . ?
C22 C21 H21A 107.0 . . ?
C20 C21 H21A 107.0 . . ?
P2 C21 H21A 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 112.3(3) . . ?
C23 C24 P2 110.6(3) . . ?
C25 C24 P2 110.1(3) . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24A 107.9 . . ?
P2 C24 H24A 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C1 Si1 C2 C7 -41.8(3) . . . . ?
C8 Si1 C2 C7 78.3(3) . . . . ?
C1 Si1 C2 C3 140.1(3) . . . . ?
C8 Si1 C2 C3 -99.7(3) . . . . ?
C7 C2 C3 C4 -2.3(5) . . . . ?
Si1 C2 C3 C4 175.7(3) . . . . ?
C7 C2 C3 P1 173.1(3) . . . . ?
Si1 C2 C3 P1 -8.8(4) . . . . ?
C18 P1 C3 C4 -88.0(3) . . . . ?
C15 P1 C3 C4 38.6(3) . . . . ?
C18 P1 C3 C2 96.3(3) . . . . ?
C15 P1 C3 C2 -137.1(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
P1 C3 C4 C5 -174.4(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C5 C6 C7 C2 -0.2(6) . . . . ?
C3 C2 C7 C6 1.8(5) . . . . ?
Si1 C2 C7 C6 -176.5(3) . . . . ?
C1 Si1 C8 C13 91.5(3) . . . . ?
C2 Si1 C8 C13 -26.5(3) . . . . ?
C1 Si1 C8 C9 -90.7(3) . . . . ?
C2 Si1 C8 C9 151.3(3) . . . . ?
C13 C8 C9 C10 2.6(5) . . . . ?
Si1 C8 C9 C10 -175.2(3) . . . . ?
C13 C8 C9 P2 -173.3(3) . . . . ?
Si1 C8 C9 P2 8.8(5) . . . . ?
C21 P2 C9 C10 -76.2(3) . . . . ?
C24 P2 C9 C10 46.8(3) . . . . ?
C21 P2 C9 C8 100.0(3) . . . . ?
C24 P2 C9 C8 -137.1(3) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
P2 C9 C10 C11 175.6(3) . . . . ?
C9 C10 C11 C12 -1.9(6) . . . . ?
C10 C11 C12 C13 2.6(6) . . . . ?
C11 C12 C13 C8 -0.6(6) . . . . ?
C9 C8 C13 C12 -2.0(5) . . . . ?
Si1 C8 C13 C12 176.0(3) . . . . ?
C3 P1 C15 C14 54.9(3) . . . . ?
C18 P1 C15 C14 -177.8(3) . . . . ?
C3 P1 C15 C16 177.8(3) . . . . ?
C18 P1 C15 C16 -54.8(3) . . . . ?
C3 P1 C18 C19 -60.9(3) . . . . ?
C15 P1 C18 C19 172.4(3) . . . . ?
C3 P1 C18 C17 64.9(3) . . . . ?
C15 P1 C18 C17 -61.8(4) . . . . ?
C9 P2 C21 C22 66.5(3) . . . . ?
C24 P2 C21 C22 -57.5(3) . . . . ?
C9 P2 C21 C20 -59.9(3) . . . . ?
C24 P2 C21 C20 176.1(3) . . . . ?
C9 P2 C24 C23 61.5(3) . . . . ?
C21 P2 C24 C23 -174.7(3) . . . . ?
C9 P2 C24 C25 -173.8(2) . . . . ?
C21 P2 C24 C25 -50.1(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.133

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method MeCN/Et2O
####################################################################### 
# 
# 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_0118A-1
_database_code_depnum_ccdc_archive 'CCDC 1037283'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        PhSiHP2
_chemical_name_common            PhSiHP2
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 P2 Si'
_chemical_formula_sum            'C30 H42 P2 Si'
_chemical_formula_weight         492.66

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'
Si Si 0.0817 0.0704 '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                   13.1415(6)
_cell_length_b                   14.3471(6)
_cell_length_c                   16.6192(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.798(2)
_cell_angle_gamma                90
_cell_volume                     2888.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    35425
_cell_measurement_theta_min      2.200
_cell_measurement_theta_max      26.372

_exptl_crystal_description       platy
_exptl_crystal_colour            white
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   0.686
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35425
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5910
_reflns_number_gt                4421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+1.3908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5910
_refine_ls_number_parameters     301
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.024
_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
P1 P 0.86368(5) 0.62782(3) 1.02919(3) 0.02601(14) Uani 1 1 d . U . . .
P2 P 0.59556(4) 0.86094(4) 0.81402(3) 0.02513(13) Uani 1 1 d . U . . .
Si1 Si 0.85786(4) 0.81189(4) 0.90220(3) 0.02015(13) Uani 1 1 d . U . . .
C1 C 1.01052(16) 0.80788(13) 0.93099(12) 0.0220(4) Uani 1 1 d . U . . .
C2 C 1.05574(17) 0.77449(14) 0.87301(13) 0.0291(5) Uani 1 1 d . U . . .
H2A H 1.0085 0.7486 0.8187 0.035 Uiso 1 1 calc R U . . .
C3 C 1.16847(18) 0.77852(15) 0.89351(15) 0.0365(5) Uani 1 1 d . U . . .
H3A H 1.1975 0.7561 0.8530 0.044 Uiso 1 1 calc R U . . .
C4 C 1.23882(17) 0.81496(14) 0.97240(15) 0.0336(5) Uani 1 1 d . U . . .
H4A H 1.3161 0.8169 0.9864 0.040 Uiso 1 1 calc R U . . .
C5 C 1.19641(17) 0.84854(14) 1.03090(14) 0.0305(5) Uani 1 1 d . U . . .
H5A H 1.2443 0.8740 1.0851 0.037 Uiso 1 1 calc R U . . .
C6 C 1.08379(16) 0.84499(13) 1.01023(13) 0.0259(4) Uani 1 1 d . U . . .
H6A H 1.0555 0.8683 1.0509 0.031 Uiso 1 1 calc R U . . .
C7 C 0.83251(15) 0.82132(12) 1.00592(11) 0.0197(4) Uani 1 1 d . U . . .
C8 C 0.83225(15) 0.74476(13) 1.05912(12) 0.0212(4) Uani 1 1 d . U . . .
C9 C 0.81179(16) 0.76034(14) 1.13482(12) 0.0253(4) Uani 1 1 d . U . . .
H9A H 0.8091 0.7086 1.1697 0.030 Uiso 1 1 calc R U . . .
C10 C 0.79538(16) 0.84915(14) 1.16003(13) 0.0270(5) Uani 1 1 d . U . . .
H10A H 0.7815 0.8580 1.2115 0.032 Uiso 1 1 calc R U . . .
C11 C 0.79928(16) 0.92482(14) 1.11007(12) 0.0273(5) Uani 1 1 d . U . . .
H11A H 0.7900 0.9861 1.1278 0.033 Uiso 1 1 calc R U . . .
C12 C 0.81682(15) 0.91091(13) 1.03383(12) 0.0239(4) Uani 1 1 d . U . . .
H12A H 0.8183 0.9634 0.9994 0.029 Uiso 1 1 calc R U . . .
C13 C 0.80560(15) 0.92068(12) 0.83355(11) 0.0194(4) Uani 1 1 d . U . . .
C14 C 0.69157(15) 0.94001(13) 0.79122(12) 0.0223(4) Uani 1 1 d . U . . .
C15 C 0.65724(17) 1.01752(14) 0.73579(13) 0.0282(5) Uani 1 1 d . U . . .
H15A H 0.5806 1.0295 0.7059 0.034 Uiso 1 1 calc R U . . .
C16 C 0.73336(17) 1.07681(14) 0.72392(13) 0.0299(5) Uani 1 1 d . U . . .
H16A H 0.7088 1.1291 0.6863 0.036 Uiso 1 1 calc R U . . .
C17 C 0.84493(17) 1.05991(13) 0.76680(12) 0.0268(4) Uani 1 1 d . U . . .
H17A H 0.8973 1.1012 0.7596 0.032 Uiso 1 1 calc R U . . .
C18 C 0.88029(16) 0.98246(13) 0.82029(12) 0.0246(4) Uani 1 1 d . U . . .
H18A H 0.9572 0.9709 0.8487 0.030 Uiso 1 1 calc R U . . .
C19 C 0.63493(19) 0.61112(17) 0.96404(16) 0.0460(6) Uani 1 1 d . U . . .
H19A H 0.5699 0.5766 0.9626 0.069 Uiso 1 1 calc R U . . .
H19B H 0.6352 0.6135 0.9052 0.069 Uiso 1 1 calc R U . . .
H19C H 0.6327 0.6746 0.9849 0.069 Uiso 1 1 calc R U . . .
C20 C 0.73925(18) 0.56223(14) 1.02540(14) 0.0354(5) Uani 1 1 d . U . . .
H20A H 0.7386 0.5603 1.0853 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7398(2) 0.46251(17) 0.9931(2) 0.0659(9) Uani 1 1 d . U . . .
H21A H 0.6738 0.4297 0.9919 0.099 Uiso 1 1 calc R U . . .
H21B H 0.8059 0.4300 1.0326 0.099 Uiso 1 1 calc R U . . .
H21C H 0.7400 0.4639 0.9342 0.099 Uiso 1 1 calc R U . . .
C22 C 1.0113(2) 0.49247(15) 1.13514(15) 0.0447(6) Uani 1 1 d . U . . .
H22A H 1.0687 0.4773 1.1921 0.067 Uiso 1 1 calc R U . . .
H22B H 1.0408 0.4848 1.0897 0.067 Uiso 1 1 calc R U . . .
H22C H 0.9481 0.4506 1.1233 0.067 Uiso 1 1 calc R U . . .
C23 C 0.97411(17) 0.59324(14) 1.13563(13) 0.0295(5) Uani 1 1 d . U . . .
H23A H 0.9452 0.6005 1.1828 0.035 Uiso 1 1 calc R U . . .
C24 C 1.07262(19) 0.65837(17) 1.15477(16) 0.0438(6) Uani 1 1 d . U . . .
H24A H 1.1311 0.6412 1.2106 0.066 Uiso 1 1 calc R U . . .
H24B H 1.0495 0.7228 1.1578 0.066 Uiso 1 1 calc R U . . .
H24C H 1.1005 0.6530 1.1081 0.066 Uiso 1 1 calc R U . . .
C25 C 0.38900(19) 0.79057(18) 0.71080(17) 0.0464(6) Uani 1 1 d . U . . .
H25A H 0.3297 0.7847 0.6528 0.070 Uiso 1 1 calc R U . . .
H25B H 0.3604 0.8212 0.7504 0.070 Uiso 1 1 calc R U . . .
H25C H 0.4166 0.7285 0.7333 0.070 Uiso 1 1 calc R U . . .
C26 C 0.48290(17) 0.84864(15) 0.70434(14) 0.0315(5) Uani 1 1 d . U . . .
H26A H 0.4542 0.9119 0.6814 0.038 Uiso 1 1 calc R U . . .
C27 C 0.52877(19) 0.80266(17) 0.64280(15) 0.0418(6) Uani 1 1 d . U . . .
H27A H 0.4697 0.7961 0.5848 0.063 Uiso 1 1 calc R U . . .
H27B H 0.5580 0.7409 0.6653 0.063 Uiso 1 1 calc R U . . .
H27C H 0.5881 0.8413 0.6387 0.063 Uiso 1 1 calc R U . . .
C28 C 0.4963(2) 0.88066(17) 0.93403(16) 0.0458(6) Uani 1 1 d . U . . .
H28A H 0.4663 0.9216 0.9667 0.069 Uiso 1 1 calc R U . . .
H28B H 0.5577 0.8444 0.9750 0.069 Uiso 1 1 calc R U . . .
H28C H 0.4384 0.8382 0.8975 0.069 Uiso 1 1 calc R U . . .
C29 C 0.53763(17) 0.93980(15) 0.87599(13) 0.0312(5) Uani 1 1 d . U . . .
H29A H 0.6015 0.9765 0.9167 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4514(2) 1.01120(17) 0.82355(16) 0.0460(6) Uani 1 1 d . U . . .
H30A H 0.4284 1.0481 0.8632 0.069 Uiso 1 1 calc R U . . .
H30B H 0.3873 0.9788 0.7813 0.069 Uiso 1 1 calc R U . . .
H30C H 0.4832 1.0525 0.7925 0.069 Uiso 1 1 calc R U . . .
H1 H 0.8098(19) 0.7340(16) 0.8514(15) 0.055 Uiso 1 1 d . 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
P1 C8 1.8416(19) . ?
P1 C20 1.866(2) . ?
P1 C23 1.869(2) . ?
P2 C14 1.8420(19) . ?
P2 C26 1.859(2) . ?
P2 C29 1.878(2) . ?
Si1 C1 1.874(2) . ?
Si1 C7 1.8830(18) . ?
Si1 C13 1.8980(19) . ?
Si1 H1 1.39(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.408(3) . ?
C7 C8 1.411(2) . ?
C8 C9 1.403(3) . ?
C9 C10 1.384(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.402(3) . ?
C13 C14 1.414(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.529(3) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(3) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.524(3) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.534(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(3) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 P1 C20 100.56(9) . . ?
C8 P1 C23 99.18(9) . . ?
C20 P1 C23 104.30(10) . . ?
C14 P2 C26 101.87(9) . . ?
C14 P2 C29 101.38(9) . . ?
C26 P2 C29 104.89(9) . . ?
C1 Si1 C7 108.67(8) . . ?
C1 Si1 C13 106.31(8) . . ?
C7 Si1 C13 109.88(8) . . ?
C1 Si1 H1 108.6(9) . . ?
C7 Si1 H1 114.3(9) . . ?
C13 Si1 H1 108.8(10) . . ?
C2 C1 C6 117.21(18) . . ?
C2 C1 Si1 122.23(15) . . ?
C6 C1 Si1 120.41(14) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 121.77(19) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C12 C7 C8 117.90(16) . . ?
C12 C7 Si1 117.87(14) . . ?
C8 C7 Si1 124.19(14) . . ?
C9 C8 C7 119.06(17) . . ?
C9 C8 P1 121.90(14) . . ?
C7 C8 P1 119.00(14) . . ?
C10 C9 C8 121.66(18) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C11 C10 C9 119.72(18) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 119.63(18) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C7 121.97(18) . . ?
C11 C12 H12A 119.0 . . ?
C7 C12 H12A 119.0 . . ?
C18 C13 C14 117.99(17) . . ?
C18 C13 Si1 120.14(14) . . ?
C14 C13 Si1 121.81(14) . . ?
C15 C14 C13 119.43(17) . . ?
C15 C14 P2 123.50(15) . . ?
C13 C14 P2 117.07(14) . . ?
C16 C15 C14 120.98(19) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C17 C16 C15 120.00(18) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 119.80(18) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C13 121.77(18) . . ?
C17 C18 H18A 119.1 . . ?
C13 C18 H18A 119.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 C21 108.71(19) . . ?
C19 C20 P1 109.84(15) . . ?
C21 C20 P1 111.16(18) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
P1 C20 H20A 109.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 109.48(19) . . ?
C24 C23 P1 108.63(14) . . ?
C22 C23 P1 112.27(15) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
P1 C23 H23A 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 110.59(18) . . ?
C27 C26 P2 109.11(15) . . ?
C25 C26 P2 109.95(15) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
P2 C26 H26A 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C28 111.42(18) . . ?
C30 C29 P2 117.40(15) . . ?
C28 C29 P2 109.23(15) . . ?
C30 C29 H29A 106.0 . . ?
C28 C29 H29A 106.0 . . ?
P2 C29 H29A 106.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C7 Si1 C1 C2 161.05(15) . . . . ?
C13 Si1 C1 C2 -80.73(17) . . . . ?
C7 Si1 C1 C6 -23.56(18) . . . . ?
C13 Si1 C1 C6 94.66(16) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
Si1 C1 C2 C3 175.30(16) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
Si1 C1 C6 C5 -175.75(15) . . . . ?
C1 Si1 C7 C12 95.00(15) . . . . ?
C13 Si1 C7 C12 -20.93(17) . . . . ?
C1 Si1 C7 C8 -82.56(17) . . . . ?
C13 Si1 C7 C8 161.50(15) . . . . ?
C12 C7 C8 C9 2.7(3) . . . . ?
Si1 C7 C8 C9 -179.69(14) . . . . ?
C12 C7 C8 P1 -175.10(14) . . . . ?
Si1 C7 C8 P1 2.5(2) . . . . ?
C20 P1 C8 C9 56.88(17) . . . . ?
C23 P1 C8 C9 -49.65(17) . . . . ?
C20 P1 C8 C7 -125.34(15) . . . . ?
C23 P1 C8 C7 128.13(15) . . . . ?
C7 C8 C9 C10 -2.1(3) . . . . ?
P1 C8 C9 C10 175.69(16) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C10 C11 C12 C7 -0.9(3) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
Si1 C7 C12 C11 -179.02(15) . . . . ?
C1 Si1 C13 C18 -4.94(16) . . . . ?
C7 Si1 C13 C18 112.47(15) . . . . ?
C1 Si1 C13 C14 172.11(14) . . . . ?
C7 Si1 C13 C14 -70.47(16) . . . . ?
C18 C13 C14 C15 2.1(3) . . . . ?
Si1 C13 C14 C15 -175.01(14) . . . . ?
C18 C13 C14 P2 -177.09(13) . . . . ?
Si1 C13 C14 P2 5.8(2) . . . . ?
C26 P2 C14 C15 41.25(18) . . . . ?
C29 P2 C14 C15 -66.82(18) . . . . ?
C26 P2 C14 C13 -139.59(15) . . . . ?
C29 P2 C14 C13 112.35(15) . . . . ?
C13 C14 C15 C16 -1.9(3) . . . . ?
P2 C14 C15 C16 177.25(15) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
C14 C13 C18 C17 -0.7(3) . . . . ?
Si1 C13 C18 C17 176.48(14) . . . . ?
C8 P1 C20 C19 54.43(17) . . . . ?
C23 P1 C20 C19 156.84(15) . . . . ?
C8 P1 C20 C21 174.78(17) . . . . ?
C23 P1 C20 C21 -82.81(18) . . . . ?
C8 P1 C23 C24 -64.42(16) . . . . ?
C20 P1 C23 C24 -167.87(15) . . . . ?
C8 P1 C23 C22 174.36(16) . . . . ?
C20 P1 C23 C22 70.90(18) . . . . ?
C14 P2 C26 C27 63.03(16) . . . . ?
C29 P2 C26 C27 168.36(15) . . . . ?
C14 P2 C26 C25 -175.52(15) . . . . ?
C29 P2 C26 C25 -70.18(17) . . . . ?
C14 P2 C29 C30 76.33(18) . . . . ?
C26 P2 C29 C30 -29.37(19) . . . . ?
C14 P2 C29 C28 -155.62(15) . . . . ?
C26 P2 C29 C28 98.69(16) . . . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Pentane
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_N0105A-1
_database_code_depnum_ccdc_archive 'CCDC 1037632'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (MeSiHP2)CoBr2
_chemical_name_common            (MeSiHP2)CoBr2
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H40 Br2 Co P2 Si'
_chemical_formula_sum            'C25 H40 Br2 Co P2 Si'
_chemical_formula_weight         649.35

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.1233(13)
_cell_length_b                   9.7303(8)
_cell_length_c                   17.9002(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.977(2)
_cell_angle_gamma                90
_cell_volume                     2784.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    95171
_cell_measurement_theta_min      2.933
_cell_measurement_theta_max      39.983

_exptl_crystal_description       platy
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   0.621
_exptl_transmission_factor_max   0.748
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.656
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95171
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         39.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17156
_reflns_number_gt                9345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)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         17156
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.23989(2) 0.49846(3) 0.22888(2) 0.01162(6) Uani 1 1 d . . . . .
P1 P 0.29553(4) 0.53319(6) 0.36723(3) 0.01174(11) Uani 1 1 d . . . . .
P2 P 0.15664(4) 0.30673(6) 0.16863(3) 0.01292(11) Uani 1 1 d . . . . .
Si1 Si 0.34352(4) 0.32506(6) 0.26677(3) 0.01105(11) Uani 1 1 d . . . . .
Br1 Br 0.12838(2) 0.65922(3) 0.19133(2) 0.02048(6) Uani 1 1 d . . . . .
Br2 Br 0.32579(2) 0.56859(2) 0.15398(2) 0.02013(6) Uani 1 1 d . . . . .
C1 C 0.45556(15) 0.3534(3) 0.27918(15) 0.0185(5) Uani 1 1 d . . . . .
H1A H 0.4894 0.2764 0.3090 0.028 Uiso 1 1 calc R U . . .
H1B H 0.4755 0.4391 0.3087 0.028 Uiso 1 1 calc R U . . .
H1C H 0.4605 0.3597 0.2264 0.028 Uiso 1 1 calc R U . . .
C2 C 0.34650(14) 0.2693(2) 0.36905(12) 0.0118(4) Uani 1 1 d . . . . .
C3 C 0.32435(13) 0.3664(2) 0.41562(12) 0.0120(4) Uani 1 1 d . . . . .
C4 C 0.32803(15) 0.3327(2) 0.49249(13) 0.0172(4) Uani 1 1 d . . . . .
H4A H 0.3130 0.3989 0.5240 0.021 Uiso 1 1 calc R U . . .
C5 C 0.35369(16) 0.2023(3) 0.52284(14) 0.0206(5) Uani 1 1 d . . . . .
H5A H 0.3557 0.1791 0.5750 0.025 Uiso 1 1 calc R U . . .
C6 C 0.37632(16) 0.1062(2) 0.47766(14) 0.0206(5) Uani 1 1 d . . . . .
H6A H 0.3941 0.0173 0.4988 0.025 Uiso 1 1 calc R U . . .
C7 C 0.37313(15) 0.1396(2) 0.40128(14) 0.0166(4) Uani 1 1 d . . . . .
H7A H 0.3893 0.0733 0.3706 0.020 Uiso 1 1 calc R U . . .
C8 C 0.30461(14) 0.1733(2) 0.19940(12) 0.0122(4) Uani 1 1 d . . . . .
C9 C 0.21818(14) 0.1584(2) 0.16123(13) 0.0140(4) Uani 1 1 d . . . . .
C10 C 0.18492(16) 0.0333(2) 0.12468(14) 0.0188(5) Uani 1 1 d . . . . .
H10A H 0.1261 0.0221 0.1001 0.023 Uiso 1 1 calc R U . . .
C11 C 0.23811(17) -0.0739(2) 0.12459(14) 0.0202(5) Uani 1 1 d . . . . .
H11A H 0.2155 -0.1590 0.1005 0.024 Uiso 1 1 calc R U . . .
C12 C 0.32399(16) -0.0578(2) 0.15940(13) 0.0191(5) Uani 1 1 d . . . . .
H12A H 0.3602 -0.1307 0.1576 0.023 Uiso 1 1 calc R U . . .
C13 C 0.35699(15) 0.0649(2) 0.19690(13) 0.0162(4) Uani 1 1 d . . . . .
H13A H 0.4159 0.0753 0.2211 0.019 Uiso 1 1 calc R U . . .
C14 C 0.43003(16) 0.6546(3) 0.49289(14) 0.0211(5) Uani 1 1 d . . . . .
H14A H 0.4874 0.6895 0.5094 0.032 Uiso 1 1 calc R U . . .
H14B H 0.4294 0.5694 0.5219 0.032 Uiso 1 1 calc R U . . .
H14C H 0.3945 0.7233 0.5051 0.032 Uiso 1 1 calc R U . . .
C15 C 0.39707(15) 0.6262(2) 0.40322(13) 0.0155(4) Uani 1 1 d . . . . .
H15A H 0.4385 0.5624 0.3939 0.019 Uiso 1 1 calc R U . . .
C16 C 0.39684(18) 0.7558(3) 0.35422(15) 0.0248(5) Uani 1 1 d . . . . .
H16A H 0.3576 0.8230 0.3616 0.037 Uiso 1 1 calc R U . . .
H16B H 0.3796 0.7317 0.2975 0.037 Uiso 1 1 calc R U . . .
H16C H 0.4532 0.7955 0.3724 0.037 Uiso 1 1 calc R U . . .
C17 C 0.21780(17) 0.7695(3) 0.40438(17) 0.0263(6) Uani 1 1 d . . . . .
H17A H 0.1914 0.7859 0.3467 0.039 Uiso 1 1 calc R U . . .
H17B H 0.2716 0.8177 0.4249 0.039 Uiso 1 1 calc R U . . .
H17C H 0.1812 0.8036 0.4316 0.039 Uiso 1 1 calc R U . . .
C18 C 0.23219(15) 0.6150(3) 0.41978(14) 0.0188(5) Uani 1 1 d . . . . .
H18A H 0.2644 0.6042 0.4783 0.023 Uiso 1 1 calc R U . . .
C19 C 0.14924(16) 0.5399(3) 0.40255(16) 0.0244(5) Uani 1 1 d . . . . .
H19A H 0.1217 0.5745 0.4383 0.037 Uiso 1 1 calc R U . . .
H19B H 0.1597 0.4412 0.4114 0.037 Uiso 1 1 calc R U . . .
H19C H 0.1130 0.5559 0.3468 0.037 Uiso 1 1 calc R U . . .
C20 C 0.13772(19) 0.3994(4) 0.01457(15) 0.0335(7) Uani 1 1 d . . . . .
H20A H 0.1738 0.3237 0.0106 0.050 Uiso 1 1 calc R U . . .
H20B H 0.1723 0.4791 0.0392 0.050 Uiso 1 1 calc R U . . .
H20C H 0.0992 0.4240 -0.0390 0.050 Uiso 1 1 calc R U . . .
C21 C 0.08805(15) 0.3549(3) 0.06556(13) 0.0179(4) Uani 1 1 d . . . . .
H21A H 0.0555 0.4373 0.0710 0.022 Uiso 1 1 calc R U . . .
C22 C 0.02335(19) 0.2460(3) 0.02063(16) 0.0335(7) Uani 1 1 d . . . . .
H22A H -0.0158 0.2857 -0.0290 0.050 Uiso 1 1 calc R U . . .
H22B H -0.0075 0.2155 0.0544 0.050 Uiso 1 1 calc R U . . .
H22C H 0.0521 0.1673 0.0078 0.050 Uiso 1 1 calc R U . . .
C23 C 0.01610(16) 0.3378(3) 0.21322(17) 0.0272(6) Uani 1 1 d . . . . .
H23A H -0.0206 0.2961 0.2382 0.041 Uiso 1 1 calc R U . . .
H23B H -0.0170 0.3642 0.1581 0.041 Uiso 1 1 calc R U . . .
H23C H 0.0430 0.4195 0.2436 0.041 Uiso 1 1 calc R U . . .
C24 C 0.08326(15) 0.2338(3) 0.21285(14) 0.0197(5) Uani 1 1 d . . . . .
H24A H 0.0536 0.1558 0.1777 0.024 Uiso 1 1 calc R U . . .
C25 C 0.12889(18) 0.1739(3) 0.29588(15) 0.0284(6) Uani 1 1 d . . . . .
H25A H 0.1601 0.2469 0.3320 0.043 Uiso 1 1 calc R U . . .
H25B H 0.1678 0.1024 0.2925 0.043 Uiso 1 1 calc R U . . .
H25C H 0.0881 0.1339 0.3165 0.043 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 P1 2.3379(6) . ?
Co1 P2 2.3611(7) . ?
Co1 Si1 2.3652(7) . ?
Co1 Br1 2.3718(4) . ?
Co1 Br2 2.4164(4) . ?
P1 C3 1.823(2) . ?
P1 C18 1.851(2) . ?
P1 C15 1.859(2) . ?
P2 C9 1.820(2) . ?
P2 C24 1.849(2) . ?
P2 C21 1.858(2) . ?
Si1 C1 1.871(2) . ?
Si1 C8 1.872(2) . ?
Si1 C2 1.893(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.395(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.389(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.395(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.385(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.524(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.536(3) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.532(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.528(4) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.517(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.536(4) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.534(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 123.26(2) . . ?
P1 Co1 Si1 79.62(2) . . ?
P2 Co1 Si1 80.54(2) . . ?
P1 Co1 Br1 100.739(19) . . ?
P2 Co1 Br1 95.66(2) . . ?
Si1 Co1 Br1 175.55(2) . . ?
P1 Co1 Br2 116.66(2) . . ?
P2 Co1 Br2 110.952(19) . . ?
Si1 Co1 Br2 79.475(19) . . ?
Br1 Co1 Br2 104.163(14) . . ?
C3 P1 C18 104.47(11) . . ?
C3 P1 C15 102.02(10) . . ?
C18 P1 C15 105.07(11) . . ?
C3 P1 Co1 108.24(7) . . ?
C18 P1 Co1 120.65(8) . . ?
C15 P1 Co1 114.42(7) . . ?
C9 P2 C24 103.10(11) . . ?
C9 P2 C21 107.74(11) . . ?
C24 P2 C21 103.71(11) . . ?
C9 P2 Co1 112.91(8) . . ?
C24 P2 Co1 119.96(8) . . ?
C21 P2 Co1 108.53(8) . . ?
C1 Si1 C8 107.83(11) . . ?
C1 Si1 C2 104.84(10) . . ?
C8 Si1 C2 106.09(9) . . ?
C1 Si1 Co1 124.12(8) . . ?
C8 Si1 Co1 108.70(7) . . ?
C2 Si1 Co1 103.86(7) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.87(19) . . ?
C7 C2 Si1 123.44(16) . . ?
C3 C2 Si1 117.62(16) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 P1 125.96(17) . . ?
C2 C3 P1 113.78(15) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
C13 C8 C9 119.1(2) . . ?
C13 C8 Si1 122.16(17) . . ?
C9 C8 Si1 117.84(16) . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 P2 114.93(16) . . ?
C10 C9 P2 124.99(19) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C8 120.7(2) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 112.1(2) . . ?
C14 C15 P1 113.66(17) . . ?
C16 C15 P1 113.03(17) . . ?
C14 C15 H15A 105.7 . . ?
C16 C15 H15A 105.7 . . ?
P1 C15 H15A 105.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 110.8(2) . . ?
C19 C18 P1 111.30(17) . . ?
C17 C18 P1 114.62(18) . . ?
C19 C18 H18A 106.5 . . ?
C17 C18 H18A 106.5 . . ?
P1 C18 H18A 106.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 109.7(2) . . ?
C20 C21 P2 112.23(18) . . ?
C22 C21 P2 115.26(18) . . ?
C20 C21 H21A 106.4 . . ?
C22 C21 H21A 106.4 . . ?
P2 C21 H21A 106.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C23 111.8(2) . . ?
C25 C24 P2 111.97(18) . . ?
C23 C24 P2 111.97(18) . . ?
C25 C24 H24A 106.9 . . ?
C23 C24 H24A 106.9 . . ?
P2 C24 H24A 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C1 Si1 C2 C7 -73.7(2) . . . . ?
C8 Si1 C2 C7 40.2(2) . . . . ?
Co1 Si1 C2 C7 154.75(18) . . . . ?
C1 Si1 C2 C3 103.24(18) . . . . ?
C8 Si1 C2 C3 -142.80(17) . . . . ?
Co1 Si1 C2 C3 -28.29(18) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
Si1 C2 C3 C4 -177.86(18) . . . . ?
C7 C2 C3 P1 177.33(17) . . . . ?
Si1 C2 C3 P1 0.2(2) . . . . ?
C18 P1 C3 C4 -23.3(2) . . . . ?
C15 P1 C3 C4 85.9(2) . . . . ?
Co1 P1 C3 C4 -153.06(19) . . . . ?
C18 P1 C3 C2 158.73(17) . . . . ?
C15 P1 C3 C2 -92.03(18) . . . . ?
Co1 P1 C3 C2 28.99(18) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
P1 C3 C4 C5 -177.92(19) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C3 C2 C7 C6 1.1(3) . . . . ?
Si1 C2 C7 C6 178.01(19) . . . . ?
C1 Si1 C8 C13 30.9(2) . . . . ?
C2 Si1 C8 C13 -80.9(2) . . . . ?
Co1 Si1 C8 C13 167.91(16) . . . . ?
C1 Si1 C8 C9 -160.08(17) . . . . ?
C2 Si1 C8 C9 88.04(18) . . . . ?
Co1 Si1 C8 C9 -23.12(18) . . . . ?
C13 C8 C9 C10 3.3(3) . . . . ?
Si1 C8 C9 C10 -166.03(17) . . . . ?
C13 C8 C9 P2 -179.93(16) . . . . ?
Si1 C8 C9 P2 10.8(2) . . . . ?
C24 P2 C9 C8 -124.30(17) . . . . ?
C21 P2 C9 C8 126.44(17) . . . . ?
Co1 P2 C9 C8 6.62(18) . . . . ?
C24 P2 C9 C10 52.3(2) . . . . ?
C21 P2 C9 C10 -57.0(2) . . . . ?
Co1 P2 C9 C10 -176.78(17) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
P2 C9 C10 C11 -178.28(18) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 C13 2.1(3) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C9 C8 C13 C12 -2.1(3) . . . . ?
Si1 C8 C13 C12 166.73(17) . . . . ?
C3 P1 C15 C14 -66.49(19) . . . . ?
C18 P1 C15 C14 42.3(2) . . . . ?
Co1 P1 C15 C14 176.88(14) . . . . ?
C3 P1 C15 C16 164.27(17) . . . . ?
C18 P1 C15 C16 -86.95(19) . . . . ?
Co1 P1 C15 C16 47.64(19) . . . . ?
C3 P1 C18 C19 -67.38(19) . . . . ?
C15 P1 C18 C19 -174.37(17) . . . . ?
Co1 P1 C18 C19 54.5(2) . . . . ?
C3 P1 C18 C17 165.91(18) . . . . ?
C15 P1 C18 C17 58.9(2) . . . . ?
Co1 P1 C18 C17 -72.2(2) . . . . ?
C9 P2 C21 C20 -63.2(2) . . . . ?
C24 P2 C21 C20 -172.1(2) . . . . ?
Co1 P2 C21 C20 59.3(2) . . . . ?
C9 P2 C21 C22 63.3(2) . . . . ?
C24 P2 C21 C22 -45.6(2) . . . . ?
Co1 P2 C21 C22 -174.18(18) . . . . ?
C9 P2 C24 C25 61.9(2) . . . . ?
C21 P2 C24 C25 174.20(19) . . . . ?
Co1 P2 C24 C25 -64.6(2) . . . . ?
C9 P2 C24 C23 -171.60(18) . . . . ?
C21 P2 C24 C23 -59.3(2) . . . . ?
Co1 P2 C24 C23 61.9(2) . . . . ?

_refine_diff_density_max         1.403
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.172

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF/Pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_N0208A-1
_database_code_depnum_ccdc_archive 'CCDC 1061018'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Et3NH]2[CoBr4]'
_chemical_name_common            '[Et3NH]2[CoBr4]'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 H16 N), Br4 Co'
_chemical_formula_sum            'C12 H32 Br4 Co N2'
_chemical_formula_weight         582.96

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3228(7)
_cell_length_b                   13.1299(6)
_cell_length_c                   26.5742(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4299.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    78650
_cell_measurement_theta_min      3.196
_cell_measurement_theta_max      30.531

_exptl_crystal_description       platy
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   0.457
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.225
_shelx_estimated_absorpt_T_min   0.137
_shelx_estimated_absorpt_T_max   0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78650
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6499
_reflns_number_gt                5019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+24.7958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6499
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.94517(4) 0.29673(4) 0.12591(2) 0.01950(12) Uani 1 1 d . . . . .
Br1 Br 1.08053(3) 0.42779(3) 0.12282(2) 0.02535(10) Uani 1 1 d . . . . .
Br2 Br 0.90870(4) 0.26230(3) 0.21424(2) 0.02735(10) Uani 1 1 d . . . . .
Br3 Br 0.77876(3) 0.34581(4) 0.08602(2) 0.02959(11) Uani 1 1 d . . . . .
Br4 Br 1.01538(4) 0.14775(3) 0.08298(2) 0.03679(13) Uani 1 1 d . . . . .
N1 N 0.3951(3) 0.2986(3) 0.02754(13) 0.0191(6) Uani 1 1 d . . . . .
N2 N 0.2706(3) 0.5754(3) 0.26040(14) 0.0241(7) Uani 1 1 d . . . . .
C1 C 0.3984(4) 0.1879(3) 0.04238(17) 0.0235(8) Uani 1 1 d . . . . .
H1A H 0.3405 0.1508 0.0242 0.028 Uiso 1 1 calc R U . . .
H1B H 0.3836 0.1819 0.0789 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5067(4) 0.1389(3) 0.03080(18) 0.0291(9) Uani 1 1 d . . . . .
H2A H 0.5206 0.1425 -0.0055 0.044 Uiso 1 1 calc R U . . .
H2B H 0.5054 0.0674 0.0414 0.044 Uiso 1 1 calc R U . . .
H2C H 0.5643 0.1750 0.0489 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2800(3) 0.3363(3) 0.02653(17) 0.0240(8) Uani 1 1 d . . . . .
H3A H 0.2489 0.3312 0.0608 0.029 Uiso 1 1 calc R U . . .
H3B H 0.2366 0.2922 0.0040 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2716(4) 0.4457(3) 0.0085(2) 0.0329(10) Uani 1 1 d . . . . .
H4A H 0.3034 0.4912 0.0338 0.049 Uiso 1 1 calc R U . . .
H4B H 0.1951 0.4634 0.0035 0.049 Uiso 1 1 calc R U . . .
H4C H 0.3109 0.4532 -0.0233 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4705(4) 0.3644(3) 0.0579(2) 0.0315(10) Uani 1 1 d . . . . .
H5A H 0.4721 0.4335 0.0429 0.038 Uiso 1 1 calc R U . . .
H5B H 0.5448 0.3360 0.0558 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4386(6) 0.3730(4) 0.1126(2) 0.0497(15) Uani 1 1 d . . . . .
H6A H 0.3647 0.4000 0.1151 0.075 Uiso 1 1 calc R U . . .
H6B H 0.4889 0.4190 0.1299 0.075 Uiso 1 1 calc R U . . .
H6C H 0.4416 0.3055 0.1283 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3279(4) 0.6160(5) 0.21405(19) 0.0375(11) Uani 1 1 d . . . . .
H7A H 0.3826 0.6670 0.2246 0.045 Uiso 1 1 calc R U . . .
H7B H 0.3669 0.5593 0.1974 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2519(4) 0.6641(4) 0.17700(18) 0.0342(10) Uani 1 1 d . . . . .
H8A H 0.2039 0.6118 0.1629 0.051 Uiso 1 1 calc R U . . .
H8B H 0.2937 0.6957 0.1498 0.051 Uiso 1 1 calc R U . . .
H8C H 0.2082 0.7161 0.1940 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2050(4) 0.4827(4) 0.2470(2) 0.0346(10) Uani 1 1 d . . . . .
H9A H 0.1631 0.4968 0.2160 0.042 Uiso 1 1 calc R U . . .
H9B H 0.2549 0.4254 0.2399 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1281(5) 0.4521(4) 0.2881(2) 0.0460(14) Uani 1 1 d . . . . .
H10A H 0.1692 0.4233 0.3163 0.069 Uiso 1 1 calc R U . . .
H10B H 0.0772 0.4009 0.2753 0.069 Uiso 1 1 calc R U . . .
H10C H 0.0876 0.5119 0.2997 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3496(4) 0.5536(3) 0.30231(19) 0.0308(10) Uani 1 1 d . . . . .
H11A H 0.4097 0.5114 0.2890 0.037 Uiso 1 1 calc R U . . .
H11B H 0.3124 0.5138 0.3288 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3961(4) 0.6491(4) 0.32539(18) 0.0317(10) Uani 1 1 d . . . . .
H12A H 0.4380 0.6863 0.3000 0.047 Uiso 1 1 calc R U . . .
H12B H 0.4437 0.6308 0.3535 0.047 Uiso 1 1 calc R U . . .
H12C H 0.3369 0.6923 0.3376 0.047 Uiso 1 1 calc R U . . .
H1 H 0.418(5) 0.301(4) -0.006(2) 0.038 Uiso 1 1 d . U . . .
H2 H 0.228(5) 0.621(4) 0.271(2) 0.038 Uiso 1 1 d . 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 Br3 2.3968(7) . ?
Co1 Br1 2.3979(7) . ?
Co1 Br4 2.4241(7) . ?
Co1 Br2 2.4324(7) . ?
N1 C3 1.502(5) . ?
N1 C5 1.504(5) . ?
N1 C1 1.507(5) . ?
N1 H1 0.94(6) . ?
N2 C9 1.504(6) . ?
N2 C11 1.507(6) . ?
N2 C7 1.517(6) . ?
N2 H2 0.84(6) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.517(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.510(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.499(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.502(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.509(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Co1 Br1 112.77(3) . . ?
Br3 Co1 Br4 108.31(3) . . ?
Br1 Co1 Br4 108.34(3) . . ?
Br3 Co1 Br2 108.59(3) . . ?
Br1 Co1 Br2 107.16(3) . . ?
Br4 Co1 Br2 111.72(3) . . ?
C3 N1 C5 113.8(3) . . ?
C3 N1 C1 110.4(3) . . ?
C5 N1 C1 113.4(3) . . ?
C3 N1 H1 105(3) . . ?
C5 N1 H1 108(3) . . ?
C1 N1 H1 106(4) . . ?
C9 N2 C11 111.6(4) . . ?
C9 N2 C7 110.0(4) . . ?
C11 N2 C7 111.4(4) . . ?
C9 N2 H2 109(4) . . ?
C11 N2 H2 107(4) . . ?
C7 N2 H2 107(4) . . ?
N1 C1 C2 112.4(3) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 112.5(3) . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 113.5(4) . . ?
N1 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N2 112.9(4) . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 112.5(4) . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N2 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 112.8(4) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
C3 N1 C1 C2 164.8(4) . . . . ?
C5 N1 C1 C2 -66.1(5) . . . . ?
C5 N1 C3 C4 54.8(5) . . . . ?
C1 N1 C3 C4 -176.3(4) . . . . ?
C3 N1 C5 C6 60.5(5) . . . . ?
C1 N1 C5 C6 -66.8(5) . . . . ?
C9 N2 C7 C8 70.8(6) . . . . ?
C11 N2 C7 C8 -164.8(4) . . . . ?
C11 N2 C9 C10 68.0(5) . . . . ?
C7 N2 C9 C10 -167.8(4) . . . . ?
C9 N2 C11 C12 -165.6(4) . . . . ?
C7 N2 C11 C12 70.9(5) . . . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.159

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF/Pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_N0268A-8
_database_code_depnum_ccdc_archive 'CCDC 1061032'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        (PhSiHP2)CoBr2
_chemical_name_common            (PhSiHP2)CoBr2
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 Br2 Co P2 Si'
_chemical_formula_sum            'C30 H42 Br2 Co P2 Si'
_chemical_formula_weight         710.41

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.387(3)
_cell_length_b                   11.5644(17)
_cell_length_c                   15.641(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.891(5)
_cell_angle_gamma                90
_cell_volume                     3140.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    44908
_cell_measurement_theta_min      2.805
_cell_measurement_theta_max      26.465

_exptl_crystal_description       platy
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   0.487
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.249
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44908
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.805
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             6149
_reflns_number_gt                4325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+91.3849P] 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         6149
_refine_ls_number_parameters     301
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.2229
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18951(9) 0.48295(12) 0.34783(9) 0.0206(4) Uani 1 1 d . U . . .
P1 P 0.18314(17) 0.6548(2) 0.42359(17) 0.0201(6) Uani 1 1 d . U . . .
P2 P 0.21521(17) 0.2944(2) 0.39602(17) 0.0187(6) Uani 1 1 d . U . . .
Si1 Si 0.31962(17) 0.4995(2) 0.39882(18) 0.0187(6) Uani 1 1 d . U . . .
Br1 Br 0.05299(8) 0.46166(11) 0.33297(9) 0.0386(4) Uani 1 1 d . U . . .
Br2 Br 0.22743(8) 0.51197(10) 0.20494(7) 0.0319(3) Uani 1 1 d . U . . .
C1 C 0.4006(6) 0.4630(8) 0.3279(6) 0.022(2) Uani 1 1 d D U . . .
C2 C 0.4203(6) 0.5368(9) 0.2615(6) 0.028(2) Uani 1 1 d D U . . .
H2A H 0.3899 0.6036 0.2491 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4838(6) 0.5137(9) 0.2134(7) 0.032(3) Uani 1 1 d D U . . .
H3A H 0.4966 0.5656 0.1692 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5288(7) 0.4160(9) 0.2291(7) 0.034(3) Uani 1 1 d D U . . .
H4A H 0.5702 0.3987 0.1939 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5124(7) 0.3436(10) 0.2971(7) 0.035(3) Uani 1 1 d D U . . .
H5A H 0.5447 0.2795 0.3115 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4477(5) 0.3670(8) 0.3437(7) 0.0212(15) Uani 1 1 d D U . . .
H6A H 0.4353 0.3153 0.3881 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3390(5) 0.6482(9) 0.4415(6) 0.020(2) Uani 1 1 d D U . . .
C8 C 0.2753(6) 0.7139(7) 0.4615(7) 0.023(2) Uani 1 1 d D U . . .
C9 C 0.2851(6) 0.8215(9) 0.5016(7) 0.026(2) Uani 1 1 d D U . . .
H9A H 0.2416 0.8657 0.5161 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3592(5) 0.8631(9) 0.5199(7) 0.031(3) Uani 1 1 d D U . . .
H10A H 0.3661 0.9349 0.5488 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4236(6) 0.8010(9) 0.4966(7) 0.028(2) Uani 1 1 d D U . . .
H11A H 0.4739 0.8314 0.5070 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4126(6) 0.6936(9) 0.4579(7) 0.025(2) Uani 1 1 d D U . . .
H12A H 0.4562 0.6503 0.4422 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3309(6) 0.3962(9) 0.4908(7) 0.0191(15) Uani 1 1 d . U . . .
C14 C 0.2864(6) 0.2944(9) 0.4844(7) 0.0212(15) Uani 1 1 d . U . . .
C15 C 0.2981(6) 0.2054(9) 0.5442(6) 0.022(2) Uani 1 1 d D U . . .
H15A H 0.2686 0.1363 0.5392 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3536(6) 0.2186(10) 0.6114(7) 0.026(2) Uani 1 1 d D U . . .
H16A H 0.3621 0.1582 0.6519 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3961(7) 0.3195(10) 0.6190(7) 0.026(2) Uani 1 1 d D U . . .
H17A H 0.4332 0.3286 0.6652 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3847(6) 0.4085(9) 0.5588(6) 0.0191(15) Uani 1 1 d D U . . .
H18A H 0.4140 0.4777 0.5645 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1990(8) 0.8145(10) 0.2913(7) 0.040(3) Uani 1 1 d D U . . .
H19A H 0.1763 0.8793 0.2585 0.061 Uiso 1 1 calc R U . . .
H19B H 0.2076 0.7495 0.2527 0.061 Uiso 1 1 calc R U . . .
H19C H 0.2482 0.8386 0.3190 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1442(6) 0.7771(10) 0.3596(7) 0.039(2) Uani 1 1 d D U . . .
H20A H 0.1409 0.8438 0.4000 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0636(7) 0.7599(10) 0.3198(8) 0.039(2) Uani 1 1 d D U . . .
H21A H 0.0479 0.8291 0.2872 0.058 Uiso 1 1 calc R U . . .
H21B H 0.0276 0.7465 0.3651 0.058 Uiso 1 1 calc R U . . .
H21C H 0.0632 0.6929 0.2814 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1009(7) 0.7515(10) 0.5614(7) 0.032(2) Uani 1 1 d D U . . .
H22A H 0.0682 0.7334 0.6089 0.048 Uiso 1 1 calc R U . . .
H22B H 0.0727 0.8021 0.5204 0.048 Uiso 1 1 calc R U . . .
H22C H 0.1477 0.7908 0.5835 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1227(6) 0.6397(9) 0.5166(6) 0.025(2) Uani 1 1 d D U . . .
H23A H 0.0736 0.6019 0.4956 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1630(7) 0.5563(10) 0.5794(7) 0.032(2) Uani 1 1 d D U . . .
H24A H 0.1317 0.5461 0.6293 0.048 Uiso 1 1 calc R U . . .
H24B H 0.2135 0.5876 0.5980 0.048 Uiso 1 1 calc R U . . .
H24C H 0.1697 0.4814 0.5515 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1939(7) 0.1851(10) 0.2380(7) 0.031(3) Uani 1 1 d D U . . .
H25A H 0.2169 0.1427 0.1915 0.047 Uiso 1 1 calc R U . . .
H25B H 0.1711 0.2572 0.2157 0.047 Uiso 1 1 calc R U . . .
H25C H 0.1538 0.1376 0.2624 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2561(7) 0.2131(9) 0.3077(6) 0.029(2) Uani 1 1 d D U . . .
H26A H 0.2918 0.2683 0.2805 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3057(7) 0.1078(9) 0.3325(8) 0.032(3) Uani 1 1 d D U . . .
H27A H 0.3248 0.0722 0.2808 0.047 Uiso 1 1 calc R U . . .
H27B H 0.2747 0.0515 0.3625 0.047 Uiso 1 1 calc R U . . .
H27C H 0.3495 0.1323 0.3702 0.047 Uiso 1 1 calc R U . . .
C28 C 0.0998(7) 0.2672(12) 0.5115(7) 0.040(3) Uani 1 1 d D U . . .
H28A H 0.0541 0.2245 0.5280 0.059 Uiso 1 1 calc R U . . .
H28B H 0.0862 0.3485 0.5016 0.059 Uiso 1 1 calc R U . . .
H28C H 0.1400 0.2620 0.5576 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1294(7) 0.2153(9) 0.4297(7) 0.030(2) Uani 1 1 d D U . . .
H29A H 0.0883 0.2316 0.3843 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1323(8) 0.0844(9) 0.4370(9) 0.041(3) Uani 1 1 d D U . . .
H30A H 0.0825 0.0556 0.4546 0.061 Uiso 1 1 calc R U . . .
H30B H 0.1728 0.0621 0.4797 0.061 Uiso 1 1 calc R U . . .
H30C H 0.1435 0.0510 0.3814 0.061 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 P1 2.319(3) . ?
Co1 P2 2.342(3) . ?
Co1 Si1 2.368(3) . ?
Co1 Br2 2.3856(18) . ?
Co1 Br1 2.386(2) . ?
P1 C8 1.815(11) . ?
P1 C20 1.842(11) . ?
P1 C23 1.846(11) . ?
P2 C14 1.808(11) . ?
P2 C26 1.844(11) . ?
P2 C29 1.850(12) . ?
Si1 C7 1.869(10) . ?
Si1 C13 1.873(11) . ?
Si1 C1 1.883(10) . ?
C1 C6 1.394(10) . ?
C1 C2 1.401(11) . ?
C2 C3 1.394(10) . ?
C3 C4 1.389(10) . ?
C4 C5 1.393(10) . ?
C5 C6 1.398(10) . ?
C7 C8 1.392(11) . ?
C7 C12 1.395(12) . ?
C8 C9 1.400(9) . ?
C9 C10 1.391(10) . ?
C10 C11 1.394(10) . ?
C11 C12 1.391(12) . ?
C13 C18 1.387(14) . ?
C13 C14 1.409(15) . ?
C14 C15 1.399(14) . ?
C15 C16 1.398(12) . ?
C16 C17 1.383(16) . ?
C17 C18 1.402(12) . ?
C19 C20 1.530(12) . ?
C20 C21 1.517(12) . ?
C22 C23 1.527(11) . ?
C23 C24 1.522(11) . ?
C25 C26 1.530(11) . ?
C26 C27 1.531(11) . ?
C28 C29 1.527(12) . ?
C29 C30 1.518(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 130.27(11) . . ?
P1 Co1 Si1 80.10(11) . . ?
P2 Co1 Si1 78.66(11) . . ?
P1 Co1 Br2 112.37(9) . . ?
P2 Co1 Br2 112.03(9) . . ?
Si1 Co1 Br2 89.98(9) . . ?
P1 Co1 Br1 93.74(10) . . ?
P2 Co1 Br1 96.20(9) . . ?
Si1 Co1 Br1 165.90(10) . . ?
Br2 Co1 Br1 104.12(7) . . ?
C8 P1 C20 100.5(5) . . ?
C8 P1 C23 107.9(5) . . ?
C20 P1 C23 107.0(5) . . ?
C8 P1 Co1 115.2(3) . . ?
C20 P1 Co1 114.0(4) . . ?
C23 P1 Co1 111.4(4) . . ?
C14 P2 C26 107.3(5) . . ?
C14 P2 C29 108.2(5) . . ?
C26 P2 C29 107.9(5) . . ?
C14 P2 Co1 111.0(3) . . ?
C26 P2 Co1 108.0(3) . . ?
C29 P2 Co1 114.1(4) . . ?
C7 Si1 C13 107.6(5) . . ?
C7 Si1 C1 106.8(4) . . ?
C13 Si1 C1 104.9(4) . . ?
C7 Si1 Co1 110.3(3) . . ?
C13 Si1 Co1 105.5(3) . . ?
C1 Si1 Co1 120.9(3) . . ?
C6 C1 C2 116.9(9) . . ?
C6 C1 Si1 121.6(7) . . ?
C2 C1 Si1 121.2(7) . . ?
C3 C2 C1 120.9(10) . . ?
C4 C3 C2 121.0(10) . . ?
C3 C4 C5 119.3(10) . . ?
C4 C5 C6 118.8(10) . . ?
C1 C6 C5 122.9(10) . . ?
C8 C7 C12 119.1(9) . . ?
C8 C7 Si1 116.8(7) . . ?
C12 C7 Si1 124.0(8) . . ?
C7 C8 C9 120.4(10) . . ?
C7 C8 P1 114.9(7) . . ?
C9 C8 P1 124.5(8) . . ?
C10 C9 C8 119.4(10) . . ?
C9 C10 C11 121.0(10) . . ?
C12 C11 C10 118.7(10) . . ?
C11 C12 C7 121.4(10) . . ?
C18 C13 C14 119.1(10) . . ?
C18 C13 Si1 124.3(8) . . ?
C14 C13 Si1 116.3(8) . . ?
C15 C14 C13 120.4(10) . . ?
C15 C14 P2 125.7(8) . . ?
C13 C14 P2 113.9(8) . . ?
C16 C15 C14 119.6(10) . . ?
C17 C16 C15 120.1(10) . . ?
C16 C17 C18 120.3(10) . . ?
C13 C18 C17 120.4(10) . . ?
C21 C20 C19 110.2(10) . . ?
C21 C20 P1 115.4(8) . . ?
C19 C20 P1 111.8(8) . . ?
C24 C23 C22 111.0(9) . . ?
C24 C23 P1 107.9(7) . . ?
C22 C23 P1 116.5(8) . . ?
C25 C26 C27 112.5(9) . . ?
C25 C26 P2 110.8(8) . . ?
C27 C26 P2 116.7(7) . . ?
C30 C29 C28 109.9(10) . . ?
C30 C29 P2 119.4(8) . . ?
C28 C29 P2 110.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Si1 C1 C6 121.3(9) . . . . ?
C13 Si1 C1 C6 7.2(10) . . . . ?
Co1 Si1 C1 C6 -111.6(8) . . . . ?
C7 Si1 C1 C2 -53.0(10) . . . . ?
C13 Si1 C1 C2 -167.1(9) . . . . ?
Co1 Si1 C1 C2 74.1(9) . . . . ?
C6 C1 C2 C3 0.6(16) . . . . ?
Si1 C1 C2 C3 175.1(8) . . . . ?
C1 C2 C3 C4 0.9(17) . . . . ?
C2 C3 C4 C5 -3.6(18) . . . . ?
C3 C4 C5 C6 4.6(18) . . . . ?
C2 C1 C6 C5 0.5(16) . . . . ?
Si1 C1 C6 C5 -174.0(9) . . . . ?
C4 C5 C6 C1 -3.2(18) . . . . ?
C13 Si1 C7 C8 -96.2(8) . . . . ?
C1 Si1 C7 C8 151.5(8) . . . . ?
Co1 Si1 C7 C8 18.4(9) . . . . ?
C13 Si1 C7 C12 80.6(10) . . . . ?
C1 Si1 C7 C12 -31.6(10) . . . . ?
Co1 Si1 C7 C12 -164.8(8) . . . . ?
C12 C7 C8 C9 -3.3(15) . . . . ?
Si1 C7 C8 C9 173.7(8) . . . . ?
C12 C7 C8 P1 171.7(8) . . . . ?
Si1 C7 C8 P1 -11.4(11) . . . . ?
C20 P1 C8 C7 -123.7(8) . . . . ?
C23 P1 C8 C7 124.4(8) . . . . ?
Co1 P1 C8 C7 -0.8(9) . . . . ?
C20 P1 C8 C9 51.0(10) . . . . ?
C23 P1 C8 C9 -60.9(10) . . . . ?
Co1 P1 C8 C9 174.0(8) . . . . ?
C7 C8 C9 C10 1.1(16) . . . . ?
P1 C8 C9 C10 -173.4(9) . . . . ?
C8 C9 C10 C11 2.0(17) . . . . ?
C9 C10 C11 C12 -2.9(17) . . . . ?
C10 C11 C12 C7 0.6(17) . . . . ?
C8 C7 C12 C11 2.5(16) . . . . ?
Si1 C7 C12 C11 -174.3(8) . . . . ?
C7 Si1 C13 C18 -35.5(10) . . . . ?
C1 Si1 C13 C18 78.0(10) . . . . ?
Co1 Si1 C13 C18 -153.3(8) . . . . ?
C7 Si1 C13 C14 151.1(8) . . . . ?
C1 Si1 C13 C14 -95.3(8) . . . . ?
Co1 Si1 C13 C14 33.3(8) . . . . ?
C18 C13 C14 C15 -2.1(15) . . . . ?
Si1 C13 C14 C15 171.6(8) . . . . ?
C18 C13 C14 P2 176.8(8) . . . . ?
Si1 C13 C14 P2 -9.5(11) . . . . ?
C26 P2 C14 C15 -82.8(10) . . . . ?
C29 P2 C14 C15 33.5(11) . . . . ?
Co1 P2 C14 C15 159.4(8) . . . . ?
C26 P2 C14 C13 98.4(8) . . . . ?
C29 P2 C14 C13 -145.3(8) . . . . ?
Co1 P2 C14 C13 -19.4(9) . . . . ?
C13 C14 C15 C16 1.0(16) . . . . ?
P2 C14 C15 C16 -177.7(8) . . . . ?
C14 C15 C16 C17 0.5(16) . . . . ?
C15 C16 C17 C18 -0.9(17) . . . . ?
C14 C13 C18 C17 1.7(15) . . . . ?
Si1 C13 C18 C17 -171.4(8) . . . . ?
C16 C17 C18 C13 -0.2(16) . . . . ?
C8 P1 C20 C21 -177.6(9) . . . . ?
C23 P1 C20 C21 -65.0(10) . . . . ?
Co1 P1 C20 C21 58.6(9) . . . . ?
C8 P1 C20 C19 55.5(9) . . . . ?
C23 P1 C20 C19 168.0(8) . . . . ?
Co1 P1 C20 C19 -68.4(9) . . . . ?
C8 P1 C23 C24 -61.2(8) . . . . ?
C20 P1 C23 C24 -168.6(8) . . . . ?
Co1 P1 C23 C24 66.2(8) . . . . ?
C8 P1 C23 C22 64.3(9) . . . . ?
C20 P1 C23 C22 -43.2(10) . . . . ?
Co1 P1 C23 C22 -168.4(7) . . . . ?
C14 P2 C26 C25 167.2(7) . . . . ?
C29 P2 C26 C25 50.7(9) . . . . ?
Co1 P2 C26 C25 -73.1(8) . . . . ?
C14 P2 C26 C27 36.8(10) . . . . ?
C29 P2 C26 C27 -79.7(10) . . . . ?
Co1 P2 C26 C27 156.5(8) . . . . ?
C14 P2 C29 C30 -73.8(10) . . . . ?
C26 P2 C29 C30 42.0(11) . . . . ?
Co1 P2 C29 C30 162.0(9) . . . . ?
C14 P2 C29 C28 55.3(9) . . . . ?
C26 P2 C29 C28 171.2(8) . . . . ?
Co1 P2 C29 C28 -68.8(9) . . . . ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.196

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF/Pentane
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
