#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:36:11 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127306.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_7127306
loop_
_publ_author_name
'Wang, Fang'
'Cannon, Austin T.'
'Bhattacharya, Moumita'
'Baumgarten, Robert'
'VanderLinden, Ryan T.'
'Saouma, Caroline T.'
_publ_section_title
;
 Hydrogenation and electrocatalytic reduction of carbon dioxide to formate
 with a single Co catalyst.
;
_journal_issue                   81
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12142
_journal_page_last               12145
_journal_paper_doi               10.1039/d0cc04310a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C39 H52 Cl Co N P3'
_chemical_formula_sum            'C39 H52 Cl Co N P3'
_chemical_formula_weight         722.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5652(3)
_cell_length_b                   15.3844(3)
_cell_length_c                   25.5535(6)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.20
_cell_measurement_theta_min      2.34
_cell_volume                     7298.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER PHOTON III CPAD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            110493
_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         33.728
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'INCATEC DIAMOND 1uS SEALED-TUBE'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         14567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+3.1335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12299
_reflns_number_total             14567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04310a2.cif
_cod_data_source_block           mo-20088_Pbcs
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127304--7127312.cif.
;
_cod_database_code               7127306
_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_min   0.849
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
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 0.57531(2) 0.71724(2) 0.32917(2) 0.00999(3) Uani 1 1 d . . . . .
Cl2 Cl 0.48731(2) 0.81509(2) 0.33711(2) 0.01651(5) Uani 1 1 d . . . . .
P3 P 0.66862(2) 0.68840(2) 0.38012(2) 0.00993(4) Uani 1 1 d . . . . .
P4 P 0.54363(2) 0.57691(2) 0.33758(2) 0.01191(5) Uani 1 1 d . . . . .
P5 P 0.65604(2) 0.76163(2) 0.26801(2) 0.01042(4) Uani 1 1 d . . . . .
N7 N 0.65105(5) 0.77107(6) 0.48167(3) 0.01332(15) Uani 1 1 d . . . . .
C6 C 0.70081(5) 0.75039(6) 0.43940(4) 0.01254(16) Uani 1 1 d . . . . .
H6A H 0.741065 0.716897 0.454862 0.015 Uiso 1 1 calc R U . . .
H6AB H 0.721275 0.805986 0.426769 0.015 Uiso 1 1 calc R U . . .
C8 C 0.58726(6) 0.81807(7) 0.46340(4) 0.01748(19) Uani 1 1 d . . . . .
H8A H 0.554926 0.776655 0.445307 0.021 Uiso 1 1 calc R U . . .
H8AB H 0.602485 0.862282 0.437511 0.021 Uiso 1 1 calc R U . . .
C9 C 0.54558(5) 0.86261(7) 0.50647(4) 0.01521(17) Uani 1 1 d . . . . .
C10 C 0.57881(6) 0.89458(7) 0.55132(4) 0.01877(19) Uani 1 1 d . . . . .
H10 H 0.628810 0.884856 0.556635 0.023 Uiso 1 1 calc R U . . .
C11 C 0.53941(7) 0.94075(8) 0.58854(4) 0.0235(2) Uani 1 1 d . . . . .
H11 H 0.562463 0.961742 0.619234 0.028 Uiso 1 1 calc R U . . .
C12 C 0.46664(7) 0.95601(8) 0.58077(5) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.439721 0.987760 0.605957 0.032 Uiso 1 1 calc R U . . .
C13 C 0.43341(6) 0.92474(8) 0.53613(5) 0.0267(3) Uani 1 1 d . . . . .
H13 H 0.383642 0.935692 0.530548 0.032 Uiso 1 1 calc R U . . .
C14 C 0.47226(6) 0.87739(8) 0.49935(5) 0.0209(2) Uani 1 1 d . . . . .
H14 H 0.448661 0.855046 0.469233 0.025 Uiso 1 1 calc R U . . .
C15 C 0.63379(5) 0.69743(7) 0.51557(4) 0.01412(17) Uani 1 1 d . . . . .
H15A H 0.617264 0.648187 0.493701 0.017 Uiso 1 1 calc R U . . .
H15B H 0.593703 0.713900 0.539115 0.017 Uiso 1 1 calc R U . . .
C16 C 0.69740(5) 0.66830(7) 0.54826(4) 0.01353(16) Uani 1 1 d . . . . .
C17 C 0.70094(6) 0.58285(7) 0.56628(4) 0.01729(18) Uani 1 1 d . . . . .
H17 H 0.663443 0.543277 0.557765 0.021 Uiso 1 1 calc R U . . .
C18 C 0.75875(6) 0.55485(8) 0.59659(5) 0.0215(2) Uani 1 1 d . . . . .
H18 H 0.760427 0.496442 0.608585 0.026 Uiso 1 1 calc R U . . .
C19 C 0.81388(6) 0.61178(8) 0.60936(4) 0.0221(2) Uani 1 1 d . . . . .
H19 H 0.853462 0.592591 0.629886 0.026 Uiso 1 1 calc R U . . .
C20 C 0.81069(6) 0.69702(8) 0.59186(4) 0.0206(2) Uani 1 1 d . . . . .
H20 H 0.848213 0.736422 0.600590 0.025 Uiso 1 1 calc R U . . .
C21 C 0.75284(6) 0.72529(7) 0.56159(4) 0.01731(18) Uani 1 1 d . . . . .
H21 H 0.751157 0.783892 0.549926 0.021 Uiso 1 1 calc R U . . .
C22 C 0.66571(5) 0.57401(6) 0.40124(4) 0.01222(16) Uani 1 1 d . . . . .
C23 C 0.71419(5) 0.53633(6) 0.43656(4) 0.01479(17) Uani 1 1 d . . . . .
H23 H 0.753255 0.569745 0.449664 0.018 Uiso 1 1 calc R U . . .
C24 C 0.70585(6) 0.45063(7) 0.45268(4) 0.01773(19) Uani 1 1 d . . . . .
H24 H 0.739003 0.425790 0.476732 0.021 Uiso 1 1 calc R U . . .
C25 C 0.64884(6) 0.40129(7) 0.43351(4) 0.0197(2) Uani 1 1 d . . . . .
H25 H 0.643013 0.342736 0.444531 0.024 Uiso 1 1 calc R U . . .
C26 C 0.60048(6) 0.43756(7) 0.39831(4) 0.01835(19) Uani 1 1 d . . . . .
H26 H 0.561839 0.403465 0.385183 0.022 Uiso 1 1 calc R U . . .
C27 C 0.60815(5) 0.52408(6) 0.38195(4) 0.01348(16) Uani 1 1 d . . . . .
C28 C 0.75234(5) 0.69853(6) 0.34168(4) 0.01139(15) Uani 1 1 d . . . . .
C29 C 0.82055(5) 0.67867(7) 0.36165(4) 0.01476(17) Uani 1 1 d . . . . .
H29 H 0.824834 0.655789 0.396042 0.018 Uiso 1 1 calc R U . . .
C30 C 0.88221(5) 0.69203(7) 0.33172(4) 0.01676(18) Uani 1 1 d . . . . .
H30 H 0.928253 0.678694 0.345811 0.020 Uiso 1 1 calc R U . . .
C31 C 0.87642(5) 0.72490(7) 0.28120(4) 0.01621(18) Uani 1 1 d . . . . .
H31 H 0.918474 0.734020 0.260741 0.019 Uiso 1 1 calc R U . . .
C32 C 0.80895(5) 0.74440(6) 0.26072(4) 0.01422(17) Uani 1 1 d . . . . .
H32 H 0.805166 0.766083 0.226016 0.017 Uiso 1 1 calc R U . . .
C33 C 0.74643(5) 0.73244(6) 0.29065(4) 0.01162(15) Uani 1 1 d . . . . .
C34 C 0.53539(5) 0.49698(6) 0.28321(4) 0.01509(17) Uani 1 1 d . . . . .
H34 H 0.506088 0.446509 0.295657 0.018 Uiso 1 1 calc R U . . .
C35 C 0.60998(6) 0.46398(7) 0.26707(4) 0.0205(2) Uani 1 1 d . . . . .
H35A H 0.629148 0.425993 0.294527 0.031 Uiso 1 1 calc R U . . .
H35B H 0.642448 0.513523 0.262097 0.031 Uiso 1 1 calc R U . . .
H35C H 0.606075 0.431317 0.234270 0.031 Uiso 1 1 calc R U . . .
C36 C 0.49723(6) 0.53833(7) 0.23626(4) 0.01802(19) Uani 1 1 d . . . . .
H36A H 0.495536 0.496568 0.207329 0.027 Uiso 1 1 calc R U . . .
H36B H 0.523664 0.590314 0.225192 0.027 Uiso 1 1 calc R U . . .
H36C H 0.448061 0.554580 0.246222 0.027 Uiso 1 1 calc R U . . .
C37 C 0.45894(5) 0.56048(7) 0.37581(4) 0.01619(18) Uani 1 1 d . . . . .
H37 H 0.451832 0.496638 0.381052 0.019 Uiso 1 1 calc R U . . .
C38 C 0.46453(6) 0.60353(8) 0.42959(4) 0.0228(2) Uani 1 1 d . . . . .
H38A H 0.505406 0.578796 0.448752 0.034 Uiso 1 1 calc R U . . .
H38B H 0.420035 0.593173 0.449265 0.034 Uiso 1 1 calc R U . . .
H38C H 0.471728 0.666222 0.425234 0.034 Uiso 1 1 calc R U . . .
C39 C 0.39358(6) 0.59619(8) 0.34643(5) 0.0214(2) Uani 1 1 d . . . . .
H39A H 0.401701 0.657502 0.337869 0.032 Uiso 1 1 calc R U . . .
H39B H 0.350632 0.590915 0.368503 0.032 Uiso 1 1 calc R U . . .
H39C H 0.386510 0.563032 0.314089 0.032 Uiso 1 1 calc R U . . .
C40 C 0.65993(5) 0.74355(7) 0.19631(4) 0.01382(16) Uani 1 1 d . . . . .
H40 H 0.698545 0.781765 0.181639 0.017 Uiso 1 1 calc R U . . .
C41 C 0.67826(6) 0.64923(7) 0.18233(4) 0.01874(19) Uani 1 1 d . . . . .
H41A H 0.683986 0.643953 0.144342 0.028 Uiso 1 1 calc R U . . .
H41B H 0.639265 0.610975 0.194064 0.028 Uiso 1 1 calc R U . . .
H41C H 0.723255 0.632455 0.199662 0.028 Uiso 1 1 calc R U . . .
C42 C 0.58797(6) 0.77105(8) 0.17194(4) 0.01916(19) Uani 1 1 d . . . . .
H42A H 0.581233 0.833753 0.176611 0.029 Uiso 1 1 calc R U . . .
H42B H 0.548539 0.739777 0.189133 0.029 Uiso 1 1 calc R U . . .
H42C H 0.588152 0.757199 0.134509 0.029 Uiso 1 1 calc R U . . .
C43 C 0.65643(5) 0.88331(6) 0.27192(4) 0.01326(16) Uani 1 1 d . . . . .
H43 H 0.606011 0.902779 0.264704 0.016 Uiso 1 1 calc R U . . .
C44 C 0.67463(6) 0.91379(7) 0.32741(4) 0.01824(19) Uani 1 1 d . . . . .
H44A H 0.668495 0.976950 0.329707 0.027 Uiso 1 1 calc R U . . .
H44B H 0.724653 0.898636 0.335580 0.027 Uiso 1 1 calc R U . . .
H44C H 0.642386 0.885307 0.352471 0.027 Uiso 1 1 calc R U . . .
C45 C 0.70462(6) 0.92988(7) 0.23234(4) 0.01822(19) Uani 1 1 d . . . . .
H45A H 0.686515 0.919338 0.196884 0.027 Uiso 1 1 calc R U . . .
H45B H 0.753947 0.907711 0.235264 0.027 Uiso 1 1 calc R U . . .
H45C H 0.704308 0.992462 0.239509 0.027 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'
N N 0.0061 0.0033 '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'
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
P3 Co1 Cl2 130.946(11) . . ?
P3 Co1 P4 87.478(10) . . ?
Cl2 Co1 P4 116.600(10) . . ?
P3 Co1 P5 87.045(10) . . ?
Cl2 Co1 P5 110.070(10) . . ?
P4 Co1 P5 121.829(10) . . ?
C22 P3 C28 105.16(4) . . ?
C22 P3 C6 104.89(4) . . ?
C28 P3 C6 96.77(4) . . ?
C22 P3 Co1 109.95(3) . . ?
C28 P3 Co1 109.23(3) . . ?
C6 P3 Co1 128.25(3) . . ?
C27 P4 C34 102.81(5) . . ?
C27 P4 C37 99.55(5) . . ?
C34 P4 C37 103.40(5) . . ?
C27 P4 Co1 108.24(3) . . ?
C34 P4 Co1 125.77(3) . . ?
C37 P4 Co1 113.59(3) . . ?
C33 P5 C40 103.86(4) . . ?
C33 P5 C43 102.97(4) . . ?
C40 P5 C43 101.67(4) . . ?
C33 P5 Co1 108.29(3) . . ?
C40 P5 Co1 131.35(3) . . ?
C43 P5 Co1 105.44(3) . . ?
C6 N7 C15 114.16(8) . . ?
C6 N7 C8 112.61(8) . . ?
C15 N7 C8 113.23(8) . . ?
N7 C6 P3 120.32(7) . . ?
N7 C6 H6A 107.2 . . ?
P3 C6 H6A 107.2 . . ?
N7 C6 H6AB 107.2 . . ?
P3 C6 H6AB 107.2 . . ?
H6A C6 H6AB 106.9 . . ?
N7 C8 C9 113.97(8) . . ?
N7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N7 C8 H8AB 108.8 . . ?
C9 C8 H8AB 108.8 . . ?
H8A C8 H8AB 107.7 . . ?
C10 C9 C14 118.91(10) . . ?
C10 C9 C8 122.25(9) . . ?
C14 C9 C8 118.69(10) . . ?
C9 C10 C11 120.62(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.00(11) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.61(11) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.54(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.29(11) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N7 C15 C16 112.66(8) . . ?
N7 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N7 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C21 118.52(9) . . ?
C17 C16 C15 119.86(9) . . ?
C21 C16 C15 121.62(9) . . ?
C18 C17 C16 120.78(10) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.32(10) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.35(10) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.47(10) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.55(10) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C27 119.25(9) . . ?
C23 C22 P3 124.45(7) . . ?
C27 C22 P3 116.22(7) . . ?
C24 C23 C22 120.81(10) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.85(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.05(10) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.61(10) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 119.42(9) . . ?
C26 C27 P4 122.50(8) . . ?
C22 C27 P4 118.04(7) . . ?
C29 C28 C33 119.28(9) . . ?
C29 C28 P3 123.35(7) . . ?
C33 C28 P3 117.29(7) . . ?
C30 C29 C28 120.77(9) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.02(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.84(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.80(9) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.28(9) . . ?
C32 C33 P5 123.66(7) . . ?
C28 C33 P5 117.04(7) . . ?
C35 C34 C36 110.19(9) . . ?
C35 C34 P4 110.21(7) . . ?
C36 C34 P4 110.38(7) . . ?
C35 C34 H34 108.7 . . ?
C36 C34 H34 108.7 . . ?
P4 C34 H34 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 109.85(9) . . ?
C39 C37 P4 111.25(7) . . ?
C38 C37 P4 110.75(7) . . ?
C39 C37 H37 108.3 . . ?
C38 C37 H37 108.3 . . ?
P4 C37 H37 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.10(9) . . ?
C41 C40 P5 112.38(7) . . ?
C42 C40 P5 109.01(7) . . ?
C41 C40 H40 108.1 . . ?
C42 C40 H40 108.1 . . ?
P5 C40 H40 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 109.88(8) . . ?
C45 C43 P5 115.79(7) . . ?
C44 C43 P5 110.86(7) . . ?
C45 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
P5 C43 H43 106.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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 P3 2.2121(3) . ?
Co1 Cl2 2.2307(3) . ?
Co1 P4 2.2479(3) . ?
Co1 P5 2.2704(3) . ?
P3 C22 1.8416(10) . ?
P3 C28 1.8452(10) . ?
P3 C6 1.8871(10) . ?
P4 C27 1.8387(10) . ?
P4 C34 1.8617(10) . ?
P4 C37 1.8683(10) . ?
P5 C33 1.8310(10) . ?
P5 C40 1.8546(10) . ?
P5 C43 1.8747(10) . ?
N7 C6 1.4566(12) . ?
N7 C15 1.4617(13) . ?
N7 C8 1.4640(13) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C8 C9 1.5099(14) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.3915(15) . ?
C9 C14 1.3919(15) . ?
C10 C11 1.3944(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.3856(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3907(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.5145(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.3944(14) . ?
C16 C21 1.3944(14) . ?
C17 C18 1.3919(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.3859(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3867(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.3932(15) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.4003(13) . ?
C22 C27 1.4054(13) . ?
C23 C24 1.3899(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.3914(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.3880(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.4024(14) . ?
C26 H26 0.9500 . ?
C28 C29 1.3991(13) . ?
C28 C33 1.4088(13) . ?
C29 C30 1.3919(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.3906(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.3903(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.4021(13) . ?
C32 H32 0.9500 . ?
C34 C35 1.5315(15) . ?
C34 C36 1.5316(15) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.5290(15) . ?
C37 C38 1.5292(16) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.5326(14) . ?
C40 C42 1.5335(14) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.5286(14) . ?
C43 C44 1.5313(14) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 N7 C6 P3 75.89(10) . . . . ?
C8 N7 C6 P3 -55.04(10) . . . . ?
C22 P3 C6 N7 -79.15(8) . . . . ?
C28 P3 C6 N7 173.15(8) . . . . ?
Co1 P3 C6 N7 52.08(9) . . . . ?
C6 N7 C8 C9 -163.46(9) . . . . ?
C15 N7 C8 C9 65.15(11) . . . . ?
N7 C8 C9 C10 30.84(14) . . . . ?
N7 C8 C9 C14 -153.66(10) . . . . ?
C14 C9 C10 C11 -0.05(16) . . . . ?
C8 C9 C10 C11 175.43(10) . . . . ?
C9 C10 C11 C12 -0.72(17) . . . . ?
C10 C11 C12 C13 0.40(18) . . . . ?
C11 C12 C13 C14 0.70(18) . . . . ?
C12 C13 C14 C9 -1.48(18) . . . . ?
C10 C9 C14 C13 1.15(16) . . . . ?
C8 C9 C14 C13 -174.50(10) . . . . ?
C6 N7 C15 C16 68.56(10) . . . . ?
C8 N7 C15 C16 -160.82(8) . . . . ?
N7 C15 C16 C17 -154.82(9) . . . . ?
N7 C15 C16 C21 25.95(13) . . . . ?
C21 C16 C17 C18 -0.44(15) . . . . ?
C15 C16 C17 C18 -179.69(10) . . . . ?
C16 C17 C18 C19 0.00(17) . . . . ?
C17 C18 C19 C20 0.34(17) . . . . ?
C18 C19 C20 C21 -0.23(17) . . . . ?
C19 C20 C21 C16 -0.21(17) . . . . ?
C17 C16 C21 C20 0.54(15) . . . . ?
C15 C16 C21 C20 179.78(10) . . . . ?
C28 P3 C22 C23 66.98(9) . . . . ?
C6 P3 C22 C23 -34.46(9) . . . . ?
Co1 P3 C22 C23 -175.54(7) . . . . ?
C28 P3 C22 C27 -116.36(8) . . . . ?
C6 P3 C22 C27 142.20(7) . . . . ?
Co1 P3 C22 C27 1.12(8) . . . . ?
C27 C22 C23 C24 -0.13(15) . . . . ?
P3 C22 C23 C24 176.43(8) . . . . ?
C22 C23 C24 C25 0.17(16) . . . . ?
C23 C24 C25 C26 0.10(16) . . . . ?
C24 C25 C26 C27 -0.40(17) . . . . ?
C25 C26 C27 C22 0.43(16) . . . . ?
C25 C26 C27 P4 -177.38(8) . . . . ?
C23 C22 C27 C26 -0.16(14) . . . . ?
P3 C22 C27 C26 -177.00(8) . . . . ?
C23 C22 C27 P4 177.74(7) . . . . ?
P3 C22 C27 P4 0.90(10) . . . . ?
C34 P4 C27 C26 -49.70(10) . . . . ?
C37 P4 C27 C26 56.51(10) . . . . ?
Co1 P4 C27 C26 175.38(8) . . . . ?
C34 P4 C27 C22 132.46(8) . . . . ?
C37 P4 C27 C22 -121.32(8) . . . . ?
Co1 P4 C27 C22 -2.46(8) . . . . ?
C22 P3 C28 C29 -57.53(9) . . . . ?
C6 P3 C28 C29 49.94(9) . . . . ?
Co1 P3 C28 C29 -175.50(8) . . . . ?
C22 P3 C28 C33 125.90(8) . . . . ?
C6 P3 C28 C33 -126.63(8) . . . . ?
Co1 P3 C28 C33 7.94(8) . . . . ?
C33 C28 C29 C30 -0.01(15) . . . . ?
P3 C28 C29 C30 -176.50(8) . . . . ?
C28 C29 C30 C31 -0.46(16) . . . . ?
C29 C30 C31 C32 0.03(16) . . . . ?
C30 C31 C32 C33 0.87(16) . . . . ?
C31 C32 C33 C28 -1.33(15) . . . . ?
C31 C32 C33 P5 176.74(8) . . . . ?
C29 C28 C33 C32 0.89(14) . . . . ?
P3 C28 C33 C32 177.60(7) . . . . ?
C29 C28 C33 P5 -177.31(7) . . . . ?
P3 C28 C33 P5 -0.60(10) . . . . ?
C40 P5 C33 C32 32.14(9) . . . . ?
C43 P5 C33 C32 -73.56(9) . . . . ?
Co1 P5 C33 C32 175.10(8) . . . . ?
C40 P5 C33 C28 -149.75(7) . . . . ?
C43 P5 C33 C28 104.55(8) . . . . ?
Co1 P5 C33 C28 -6.78(8) . . . . ?
C27 P4 C34 C35 -45.07(8) . . . . ?
C37 P4 C34 C35 -148.32(7) . . . . ?
Co1 P4 C34 C35 78.95(8) . . . . ?
C27 P4 C34 C36 -167.02(7) . . . . ?
C37 P4 C34 C36 89.74(8) . . . . ?
Co1 P4 C34 C36 -43.00(8) . . . . ?
C27 P4 C37 C39 -177.86(8) . . . . ?
C34 P4 C37 C39 -72.12(8) . . . . ?
Co1 P4 C37 C39 67.31(8) . . . . ?
C27 P4 C37 C38 59.67(8) . . . . ?
C34 P4 C37 C38 165.40(8) . . . . ?
Co1 P4 C37 C38 -55.16(8) . . . . ?
C33 P5 C40 C41 59.67(8) . . . . ?
C43 P5 C40 C41 166.35(7) . . . . ?
Co1 P5 C40 C41 -70.70(8) . . . . ?
C33 P5 C40 C42 -176.70(7) . . . . ?
C43 P5 C40 C42 -70.02(8) . . . . ?
Co1 P5 C40 C42 52.92(9) . . . . ?
C33 P5 C43 C45 69.30(8) . . . . ?
C40 P5 C43 C45 -38.07(8) . . . . ?
Co1 P5 C43 C45 -177.26(7) . . . . ?
C33 P5 C43 C44 -56.73(8) . . . . ?
C40 P5 C43 C44 -164.11(7) . . . . ?
Co1 P5 C43 C44 56.70(7) . . . . ?
