#------------------------------------------------------------------------------
#$Date: 2023-09-20 01:53:12 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713981
loop_
_publ_author_name
'SCHILTZ, pauline'
'Casaretto, Nicolas'
'Bourcier, Sophie'
'Gosmini, Corinne'
'Auffrant, Audrey'
_publ_section_title
;
 Phosphinoquinoline supported CoII, NiII, and FeII complexes: divergent
 behaviour upon reduction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02441E
_journal_year                    2023
_chemical_formula_moiety         'C30 H38 Br Co N2 P2, Br3 Co, C H2 Cl2'
_chemical_formula_sum            'C31 H40 Br4 Cl2 Co2 N2 P2'
_chemical_formula_weight         1010.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.871(4)
_cell_angle_beta                 100.733(4)
_cell_angle_gamma                109.062(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6902(18)
_cell_length_b                   13.315(2)
_cell_length_c                   14.484(2)
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      23.401
_cell_measurement_theta_min      2.494
_cell_volume                     1888.6(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         1.586
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7881.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²+10.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4773
_reflns_number_total             7180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02441e2.cif
_cod_data_source_block           psc101_0m
_cod_database_code               7713981
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.414
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00X(H00X), C00M(H00M), C010(H010), C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C00P(H00P), C00Q(H00Q), C00T(H00T), C00V(H00V), C00U(H00U),
 C00O(H00O), C00N(H00N), C00H(H00J), C00I(H00K)
2.d Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C00S(H00D,H00E,H00F), C00W(H00G,H00H,H00I), C012(H01A,
 H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,H01K,H01L),
 C016(H01M,H01N,H01O)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br01 Br 0.14457(7) 0.67103(6) 0.30570(6) 0.0237(2) Uani 1 1 d . . . . .
Br02 Br 0.56035(9) 0.30842(7) 0.13569(7) 0.0402(2) Uani 1 1 d . . . . .
Br04 Br 0.35952(12) -0.04939(9) 0.04789(8) 0.0574(3) Uani 1 1 d . . . . .
Br05 Br 0.30176(10) 0.09724(11) -0.14992(8) 0.0661(4) Uani 1 1 d . . . . .
Co1 Co 0.27914(9) 0.56607(8) 0.34579(7) 0.0177(2) Uani 1 1 d . . . . .
Co06 Co 0.46206(12) 0.11288(10) -0.00564(9) 0.0377(3) Uani 1 1 d . . . . .
P1 P 0.43612(18) 0.63952(16) 0.28676(14) 0.0219(4) Uani 1 1 d . . . . .
P2 P 0.14525(19) 0.37975(17) 0.22540(14) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.3854(5) 0.7070(5) 0.4740(4) 0.0194(13) Uani 1 1 d . . . . .
N2 N 0.2028(5) 0.5205(5) 0.4409(4) 0.0179(13) Uani 1 1 d . . . . .
C00Y C 0.6741(7) 0.9932(7) 0.4825(7) 0.035(2) Uani 1 1 d . . . . .
H00Y H 0.737113 1.059421 0.481900 0.042 Uiso 1 1 calc R U . . .
C00X C 0.5584(7) 0.5813(7) 0.3067(6) 0.0276(17) Uani 1 1 d . . . . .
H00X H 0.518008 0.495494 0.258065 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.5923(8) 0.5921(8) 0.4190(7) 0.039(2) Uani 1 1 d . . . . .
H00A H 0.643381 0.675072 0.468235 0.058 Uiso 1 1 calc R U . . .
H00B H 0.641874 0.546709 0.426061 0.058 Uiso 1 1 calc R U . . .
H00C H 0.513055 0.561376 0.434062 0.058 Uiso 1 1 calc R U . . .
C00R C 0.0683(7) 0.3261(6) 0.3095(6) 0.0264(17) Uani 1 1 d . . . . .
C00P C 0.6450(7) 1.0034(7) 0.5711(6) 0.0301(18) Uani 1 1 d . . . . .
H00P H 0.690979 1.075144 0.632574 0.036 Uiso 1 1 calc R U . . .
C00S C 0.3928(8) 0.5338(7) 0.0735(6) 0.035(2) Uani 1 1 d . . . . .
H00D H 0.462650 0.509327 0.084983 0.052 Uiso 1 1 calc R U . . .
H00E H 0.379660 0.541194 0.007715 0.052 Uiso 1 1 calc R U . . .
H00F H 0.313682 0.474646 0.070282 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.1082(7) 0.4729(7) 0.5916(6) 0.0255(17) Uani 1 1 d . . . . .
H00Q H 0.075347 0.458180 0.643201 0.031 Uiso 1 1 calc R U . . .
C00T C -0.0749(8) 0.1868(7) 0.3546(7) 0.040(2) Uani 1 1 d . . . . .
H00T H -0.138405 0.109730 0.333659 0.048 Uiso 1 1 calc R U . . .
C00V C -0.0324(8) 0.2666(7) 0.4553(7) 0.0332(19) Uani 1 1 d . . . . .
H00V H -0.065918 0.244502 0.503813 0.040 Uiso 1 1 calc R U . . .
C00M C 0.4277(7) 0.6527(7) 0.1633(6) 0.0264(17) Uani 1 1 d . . . . .
H00M H 0.515983 0.706341 0.172017 0.032 Uiso 1 1 calc R U . . .
C00U C -0.0270(8) 0.2158(7) 0.2804(6) 0.035(2) Uani 1 1 d . . . . .
H00U H -0.060349 0.159043 0.209800 0.042 Uiso 1 1 calc R U . . .
C00O C 0.4120(7) 0.8161(6) 0.6535(6) 0.0283(18) Uani 1 1 d . . . . .
H00O H 0.384901 0.818722 0.711822 0.034 Uiso 1 1 calc R U . . .
C00N C 0.5094(8) 0.9112(7) 0.6597(6) 0.0308(19) Uani 1 1 d . . . . .
H00N H 0.552181 0.980080 0.723817 0.037 Uiso 1 1 calc R U . . .
C00W C 0.3401(8) 0.7095(7) 0.1403(6) 0.0325(19) Uani 1 1 d . . . . .
H00G H 0.251604 0.658036 0.128498 0.049 Uiso 1 1 calc R U . . .
H00H H 0.344754 0.721912 0.077933 0.049 Uiso 1 1 calc R U . . .
H00I H 0.367092 0.785503 0.199615 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2463(6) 0.6026(6) 0.5395(5) 0.0184(15) Uani 1 1 d . . . . .
C00G C 0.5171(7) 0.7896(6) 0.3890(6) 0.0210(16) Uani 1 1 d . . . . .
C00E C 0.1099(6) 0.4106(6) 0.4140(5) 0.0179(15) Uani 1 1 d . . . . .
C00H C 0.1998(7) 0.5801(7) 0.6158(5) 0.0224(16) Uani 1 1 d . . . . .
H00J H 0.232669 0.640250 0.684910 0.027 Uiso 1 1 calc R U . . .
C00F C 0.4836(6) 0.8032(6) 0.4800(5) 0.0207(16) Uani 1 1 d . . . . .
C00L C 0.5484(7) 0.9095(6) 0.5720(5) 0.0234(16) Uani 1 1 d . . . . .
C00J C 0.0616(7) 0.3827(6) 0.4892(6) 0.0219(16) Uani 1 1 d . . . . .
C00I C 0.6117(7) 0.8850(7) 0.3908(6) 0.0281(18) Uani 1 1 d . . . . .
H00K H 0.635518 0.878697 0.330520 0.034 Uiso 1 1 calc R U . . .
C1 C 0.3520(7) 0.7134(6) 0.5583(5) 0.0198(15) Uani 1 1 d . . . . .
C010 C 0.0072(7) 0.3349(7) 0.1107(6) 0.0305(18) Uani 1 1 d . . . . .
H010 H -0.035072 0.246893 0.078232 0.037 Uiso 1 1 calc R U . . .
C011 C 0.2301(8) 0.2867(7) 0.1824(6) 0.0325(19) Uani 1 1 d . . . . .
H011 H 0.291602 0.326108 0.152630 0.039 Uiso 1 1 calc R U . . .
C012 C 0.1448(9) 0.1612(7) 0.0985(7) 0.044(2) Uani 1 1 d . . . . .
H01A H 0.077584 0.122307 0.122268 0.066 Uiso 1 1 calc R U . . .
H01B H 0.197080 0.116856 0.085333 0.066 Uiso 1 1 calc R U . . .
H01C H 0.105075 0.163950 0.034061 0.066 Uiso 1 1 calc R U . . .
C013 C -0.0943(8) 0.3749(8) 0.1364(6) 0.041(2) Uani 1 1 d . . . . .
H01D H -0.116331 0.355263 0.192045 0.061 Uiso 1 1 calc R U . . .
H01E H -0.171126 0.335122 0.074293 0.061 Uiso 1 1 calc R U . . .
H01F H -0.061567 0.460301 0.159586 0.061 Uiso 1 1 calc R U . . .
C014 C 0.3091(8) 0.2832(8) 0.2759(7) 0.039(2) Uani 1 1 d . . . . .
H01G H 0.363978 0.363847 0.328978 0.058 Uiso 1 1 calc R U . . .
H01H H 0.362731 0.242735 0.254463 0.058 Uiso 1 1 calc R U . . .
H01I H 0.251589 0.240899 0.304679 0.058 Uiso 1 1 calc R U . . .
C015 C 0.6774(8) 0.6392(8) 0.2836(7) 0.041(2) Uani 1 1 d . . . . .
H01J H 0.652670 0.632099 0.212406 0.062 Uiso 1 1 calc R U . . .
H01K H 0.734585 0.600405 0.290547 0.062 Uiso 1 1 calc R U . . .
H01L H 0.721973 0.722704 0.332893 0.062 Uiso 1 1 calc R U . . .
C016 C 0.0481(8) 0.3690(8) 0.0280(6) 0.040(2) Uani 1 1 d . . . . .
H01M H 0.091633 0.455001 0.056356 0.060 Uiso 1 1 calc R U . . .
H01N H -0.027887 0.339278 -0.032667 0.060 Uiso 1 1 calc R U . . .
H01O H 0.106780 0.334729 0.006982 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0137(4) 0.9290(4) 0.3744(3) 0.0964(12) Uani 1 1 d . . . . .
Cl2 Cl 0.0936(4) 0.9353(3) 0.2054(3) 0.1044(14) Uani 1 1 d . . . . .
C3 C -0.0129(13) 0.8534(11) 0.2474(9) 0.074(4) Uani 1 1 d . . . . .
H3A H 0.006586 0.785751 0.245107 0.088 Uiso 1 1 calc R U . . .
H3B H -0.100438 0.821093 0.197495 0.088 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Co06 Br04 Co06 84.16(5) . 2_655 ?
P1 Co1 Br01 98.21(6) . . ?
P1 Co1 P2 108.49(8) . . ?
P2 Co1 Br01 98.95(7) . . ?
N1 Co1 Br01 88.20(18) . . ?
N1 Co1 P1 83.44(17) . . ?
N1 Co1 P2 164.85(17) . . ?
N2 Co1 Br01 97.25(17) . . ?
N2 Co1 P1 157.51(18) . . ?
N2 Co1 P2 85.02(17) . . ?
N2 Co1 N1 80.8(2) . . ?
Br02 Co06 Br04 109.10(6) . 2_655 ?
Br02 Co06 Br04 113.72(6) . . ?
Br02 Co06 Br05 111.43(6) . . ?
Br04 Co06 Br04 95.84(5) . 2_655 ?
Br05 Co06 Br04 117.14(6) . 2_655 ?
Br05 Co06 Br04 108.86(6) . . ?
C00X P1 Co1 110.1(2) . . ?
C00M P1 Co1 130.5(3) . . ?
C00M P1 C00X 105.4(3) . . ?
C00G P1 Co1 99.3(2) . . ?
C00G P1 C00X 102.2(4) . . ?
C00G P1 C00M 105.8(3) . . ?
C00R P2 Co1 98.7(2) . . ?
C00R P2 C010 103.0(4) . . ?
C00R P2 C011 104.8(4) . . ?
C010 P2 Co1 127.0(3) . . ?
C011 P2 Co1 113.3(3) . . ?
C011 P2 C010 106.9(4) . . ?
C00F N1 Co1 123.8(5) . . ?
C1 N1 Co1 116.8(4) . . ?
C1 N1 C00F 119.1(6) . . ?
C10 N2 Co1 116.6(4) . . ?
C10 N2 C00E 119.1(6) . . ?
C00E N2 Co1 124.3(5) . . ?
C00P C00Y H00Y 119.5 . . ?
C00P C00Y C00I 121.0(7) . . ?
C00I C00Y H00Y 119.5 . . ?
P1 C00X H00X 107.6 . . ?
C00Z C00X P1 108.6(5) . . ?
C00Z C00X H00X 107.6 . . ?
C015 C00X P1 113.8(6) . . ?
C015 C00X H00X 107.6 . . ?
C015 C00X C00Z 111.4(7) . . ?
C00X C00Z H00A 109.5 . . ?
C00X C00Z H00B 109.5 . . ?
C00X C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00U C00R P2 127.1(6) . . ?
C00U C00R C00E 118.1(7) . . ?
C00E C00R P2 114.8(5) . . ?
C00Y C00P H00P 119.8 . . ?
C00Y C00P C00L 120.4(7) . . ?
C00L C00P H00P 119.8 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00F 109.5 . . ?
H00E C00S H00F 109.5 . . ?
C00M C00S H00D 109.5 . . ?
C00M C00S H00E 109.5 . . ?
C00M C00S H00F 109.5 . . ?
C00H C00Q H00Q 120.1 . . ?
C00H C00Q C00J 119.8(7) . . ?
C00J C00Q H00Q 120.1 . . ?
C00V C00T H00T 119.3 . . ?
C00V C00T C00U 121.3(7) . . ?
C00U C00T H00T 119.3 . . ?
C00T C00V H00V 119.6 . . ?
C00T C00V C00J 120.9(7) . . ?
C00J C00V H00V 119.6 . . ?
P1 C00M H00M 106.9 . . ?
C00S C00M P1 111.1(5) . . ?
C00S C00M H00M 106.9 . . ?
C00W C00M P1 112.0(5) . . ?
C00W C00M C00S 112.7(7) . . ?
C00W C00M H00M 106.9 . . ?
C00R C00U C00T 120.5(7) . . ?
C00R C00U H00U 119.7 . . ?
C00T C00U H00U 119.7 . . ?
C00N C00O H00O 120.8 . . ?
C00N C00O C1 118.5(7) . . ?
C1 C00O H00O 120.8 . . ?
C00O C00N H00N 119.3 . . ?
C00O C00N C00L 121.3(7) . . ?
C00L C00N H00N 119.3 . . ?
C00M C00W H00G 109.5 . . ?
C00M C00W H00H 109.5 . . ?
C00M C00W H00I 109.5 . . ?
H00G C00W H00H 109.5 . . ?
H00G C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
N2 C10 C00H 122.0(6) . . ?
N2 C10 C1 112.9(6) . . ?
C00H C10 C1 125.0(6) . . ?
C00F C00G P1 113.6(5) . . ?
C00I C00G P1 128.1(6) . . ?
C00I C00G C00F 118.0(7) . . ?
N2 C00E C00R 117.2(6) . . ?
N2 C00E C00J 120.9(6) . . ?
C00R C00E C00J 121.8(6) . . ?
C00Q C00H C10 120.2(7) . . ?
C00Q C00H H00J 119.9 . . ?
C10 C00H H00J 119.9 . . ?
N1 C00F C00G 116.3(6) . . ?
N1 C00F C00L 122.1(7) . . ?
C00L C00F C00G 121.6(6) . . ?
C00P C00L C00N 125.0(7) . . ?
C00P C00L C00F 118.5(7) . . ?
C00F C00L C00N 116.5(7) . . ?
C00Q C00J C00V 124.8(7) . . ?
C00Q C00J C00E 117.9(6) . . ?
C00E C00J C00V 117.3(7) . . ?
C00Y C00I H00K 119.9 . . ?
C00G C00I C00Y 120.3(7) . . ?
C00G C00I H00K 119.9 . . ?
N1 C1 C00O 122.6(6) . . ?
N1 C1 C10 112.4(6) . . ?
C00O C1 C10 125.0(6) . . ?
P2 C010 H010 106.1 . . ?
C013 C010 P2 114.4(5) . . ?
C013 C010 H010 106.1 . . ?
C013 C010 C016 110.9(7) . . ?
C016 C010 P2 112.6(5) . . ?
C016 C010 H010 106.1 . . ?
P2 C011 H011 107.2 . . ?
C012 C011 P2 115.5(6) . . ?
C012 C011 H011 107.2 . . ?
C014 C011 P2 109.5(6) . . ?
C014 C011 H011 107.2 . . ?
C014 C011 C012 109.9(7) . . ?
C011 C012 H01A 109.5 . . ?
C011 C012 H01B 109.5 . . ?
C011 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C010 C013 H01D 109.5 . . ?
C010 C013 H01E 109.5 . . ?
C010 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C011 C014 H01G 109.5 . . ?
C011 C014 H01H 109.5 . . ?
C011 C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00X C015 H01J 109.5 . . ?
C00X C015 H01K 109.5 . . ?
C00X C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C010 C016 H01M 109.5 . . ?
C010 C016 H01N 109.5 . . ?
C010 C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
Cl1 C3 H3A 108.3 . . ?
Cl1 C3 H3B 108.3 . . ?
Cl2 C3 Cl1 116.0(7) . . ?
Cl2 C3 H3A 108.3 . . ?
Cl2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
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
Br01 Co1 2.5323(12) . ?
Br02 Co06 2.4157(14) . ?
Br04 Co06 2.5494(15) . ?
Br04 Co06 2.5914(18) 2_655 ?
Br05 Co06 2.4316(16) . ?
Co1 P1 2.244(2) . ?
Co1 P2 2.270(2) . ?
Co1 N1 1.940(6) . ?
Co1 N2 1.932(6) . ?
P1 C00X 1.858(8) . ?
P1 C00M 1.843(7) . ?
P1 C00G 1.820(7) . ?
P2 C00R 1.840(7) . ?
P2 C010 1.849(8) . ?
P2 C011 1.848(8) . ?
N1 C00F 1.375(9) . ?
N1 C1 1.333(9) . ?
N2 C10 1.341(9) . ?
N2 C00E 1.375(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C00P 1.362(12) . ?
C00Y C00I 1.423(11) . ?
C00X H00X 1.0000 . ?
C00X C00Z 1.546(11) . ?
C00X C015 1.513(11) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C00R C00U 1.383(10) . ?
C00R C00E 1.415(10) . ?
C00P H00P 0.9500 . ?
C00P C00L 1.391(10) . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S H00F 0.9800 . ?
C00S C00M 1.532(11) . ?
C00Q H00Q 0.9500 . ?
C00Q C00H 1.353(10) . ?
C00Q C00J 1.414(10) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.354(11) . ?
C00T C00U 1.409(11) . ?
C00V H00V 0.9500 . ?
C00V C00J 1.418(10) . ?
C00M H00M 1.0000 . ?
C00M C00W 1.511(11) . ?
C00U H00U 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00N 1.360(11) . ?
C00O C1 1.413(10) . ?
C00N H00N 0.9500 . ?
C00N C00L 1.422(11) . ?
C00W H00G 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00I 0.9800 . ?
C10 C00H 1.396(10) . ?
C10 C1 1.479(9) . ?
C00G C00F 1.414(10) . ?
C00G C00I 1.373(10) . ?
C00E C00J 1.418(9) . ?
C00H H00J 0.9500 . ?
C00F C00L 1.413(10) . ?
C00I H00K 0.9500 . ?
C010 H010 1.0000 . ?
C010 C013 1.507(11) . ?
C010 C016 1.520(11) . ?
C011 H011 1.0000 . ?
C011 C012 1.531(11) . ?
C011 C014 1.514(11) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H01M 0.9800 . ?
C016 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
Cl1 C3 1.776(12) . ?
Cl2 C3 1.719(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
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
Co1 P1 C00X C00Z -46.9(6) . . . . ?
Co1 P1 C00X C015 -171.7(5) . . . . ?
Co1 P1 C00M C00S -76.8(6) . . . . ?
Co1 P1 C00M C00W 50.3(7) . . . . ?
Co1 P1 C00G C00F 16.2(5) . . . . ?
Co1 P1 C00G C00I -169.8(6) . . . . ?
Co1 P2 C00R C00U 178.8(7) . . . . ?
Co1 P2 C00R C00E 1.3(6) . . . . ?
Co1 P2 C010 C013 -58.5(7) . . . . ?
Co1 P2 C010 C016 69.3(7) . . . . ?
Co1 P2 C011 C012 -178.1(5) . . . . ?
Co1 P2 C011 C014 57.2(6) . . . . ?
Co1 N1 C00F C00G -8.4(9) . . . . ?
Co1 N1 C00F C00L 172.1(5) . . . . ?
Co1 N1 C1 C00O -172.8(6) . . . . ?
Co1 N1 C1 C10 6.7(8) . . . . ?
Co1 N2 C10 C00H -179.3(5) . . . . ?
Co1 N2 C10 C1 -3.1(8) . . . . ?
Co1 N2 C00E C00R 0.0(9) . . . . ?
Co1 N2 C00E C00J 177.9(5) . . . . ?
P1 C00G C00F N1 -7.6(8) . . . . ?
P1 C00G C00F C00L 171.9(6) . . . . ?
P1 C00G C00I C00Y -173.1(6) . . . . ?
P2 C00R C00U C00T 178.8(7) . . . . ?
P2 C00R C00E N2 -1.0(9) . . . . ?
P2 C00R C00E C00J -178.9(6) . . . . ?
N1 C00F C00L C00P -178.8(7) . . . . ?
N1 C00F C00L C00N 1.8(10) . . . . ?
N2 C10 C00H C00Q 0.0(11) . . . . ?
N2 C10 C1 N1 -2.3(9) . . . . ?
N2 C10 C1 C00O 177.1(7) . . . . ?
N2 C00E C00J C00Q 2.5(10) . . . . ?
N2 C00E C00J C00V -178.8(7) . . . . ?
C00Y C00P C00L C00N -179.2(8) . . . . ?
C00Y C00P C00L C00F 1.3(12) . . . . ?
C00X P1 C00M C00S 58.0(6) . . . . ?
C00X P1 C00M C00W -175.0(5) . . . . ?
C00X P1 C00G C00F -96.9(6) . . . . ?
C00X P1 C00G C00I 77.1(7) . . . . ?
C00R P2 C010 C013 53.0(7) . . . . ?
C00R P2 C010 C016 -179.1(6) . . . . ?
C00R P2 C011 C012 75.5(7) . . . . ?
C00R P2 C011 C014 -49.2(6) . . . . ?
C00R C00E C00J C00Q -179.7(7) . . . . ?
C00R C00E C00J C00V -1.0(11) . . . . ?
C00P C00Y C00I C00G 2.3(12) . . . . ?
C00T C00V C00J C00Q 177.6(8) . . . . ?
C00T C00V C00J C00E -0.9(12) . . . . ?
C00V C00T C00U C00R 2.0(14) . . . . ?
C00M P1 C00X C00Z 168.2(6) . . . . ?
C00M P1 C00X C015 43.5(7) . . . . ?
C00M P1 C00G C00F 153.1(5) . . . . ?
C00M P1 C00G C00I -32.9(8) . . . . ?
C00U C00R C00E N2 -178.7(7) . . . . ?
C00U C00R C00E C00J 3.4(11) . . . . ?
C00U C00T C00V C00J 0.5(14) . . . . ?
C00O C00N C00L C00P 178.6(8) . . . . ?
C00O C00N C00L C00F -2.0(12) . . . . ?
C00N C00O C1 N1 -1.4(12) . . . . ?
C00N C00O C1 C10 179.2(7) . . . . ?
C10 N2 C00E C00R -179.1(6) . . . . ?
C10 N2 C00E C00J -1.1(10) . . . . ?
C00G P1 C00X C00Z 57.9(6) . . . . ?
C00G P1 C00X C015 -66.9(7) . . . . ?
C00G P1 C00M C00S 165.7(5) . . . . ?
C00G P1 C00M C00W -67.2(6) . . . . ?
C00G C00F C00L C00P 1.8(11) . . . . ?
C00G C00F C00L C00N -177.7(7) . . . . ?
C00E N2 C10 C00H -0.2(10) . . . . ?
C00E N2 C10 C1 176.1(6) . . . . ?
C00E C00R C00U C00T -3.8(13) . . . . ?
C00H C00Q C00J C00V 178.8(7) . . . . ?
C00H C00Q C00J C00E -2.6(11) . . . . ?
C00H C10 C1 N1 173.7(7) . . . . ?
C00H C10 C1 C00O -6.8(12) . . . . ?
C00F N1 C1 C00O 1.2(11) . . . . ?
C00F N1 C1 C10 -179.3(6) . . . . ?
C00F C00G C00I C00Y 0.7(11) . . . . ?
C00J C00Q C00H C10 1.4(11) . . . . ?
C00I C00Y C00P C00L -3.4(13) . . . . ?
C00I C00G C00F N1 177.7(6) . . . . ?
C00I C00G C00F C00L -2.7(11) . . . . ?
C1 N1 C00F C00G 178.1(6) . . . . ?
C1 N1 C00F C00L -1.4(10) . . . . ?
C1 C00O C00N C00L 1.8(12) . . . . ?
C1 C10 C00H C00Q -175.7(7) . . . . ?
C010 P2 C00R C00U 47.4(8) . . . . ?
C010 P2 C00R C00E -130.0(6) . . . . ?
C010 P2 C011 C012 -33.4(7) . . . . ?
C010 P2 C011 C014 -158.1(6) . . . . ?
C011 P2 C00R C00U -64.2(8) . . . . ?
C011 P2 C00R C00E 118.3(6) . . . . ?
C011 P2 C010 C013 163.2(6) . . . . ?
C011 P2 C010 C016 -69.0(7) . . . . ?
