#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:46:53 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126627.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_7126627
loop_
_publ_author_name
'Parvin, Nasrina'
'Mishra, Bijoyananda'
'George, Anjana'
'Neralkar, Mahesh'
'Hossain, Jabed'
'Parameswaran, Pattiyil'
'Hotha, Srinivas'
'Khan, Shabana'
_publ_section_title
;
 N-Heterocyclic silylene/germylene ligands in Au(i) catalysis.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7625
_journal_page_last               7628
_journal_paper_doi               10.1039/d0cc03156a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C55 H75 Co O4 P'
_chemical_formula_sum            'C55 H75 Co O4 P'
_chemical_formula_weight         890.05
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-14 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                112.033(7)
_cell_angle_beta                 104.987(7)
_cell_angle_gamma                92.737(8)
_cell_formula_units_Z            2
_cell_length_a                   12.132(3)
_cell_length_b                   13.703(5)
_cell_length_c                   17.467(6)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.47
_cell_volume                     2566.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.1786
_diffrn_reflns_av_unetI/netI     0.3101
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19606
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5430
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.1149
_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)+(0.1177P)²+8.3938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.3260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3619
_reflns_number_total             8546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03156a2.cif
_cod_data_source_block           mo_NP_398_0m_a
_cod_depositor_comments
'Adding full bibliography for 7126624--7126629.cif.'
_cod_original_cell_volume        2565.8(14)
_cod_database_code               7126627
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Co01 Co 0.54843(11) 0.70122(10) 0.13172(9) 0.0284(4) Uani 1 1 d . . . . .
P002 P 0.5510(2) 0.72333(19) 0.25607(16) 0.0233(6) Uani 1 1 d . . . . .
O003 O 0.5882(5) 0.8430(4) 0.3340(4) 0.0220(15) Uani 1 1 d . . . . .
O004 O 0.4354(5) 0.7041(5) 0.2813(4) 0.0267(16) Uani 1 1 d . . . . .
O005 O 0.6369(5) 0.6543(4) 0.2928(4) 0.0235(15) Uani 1 1 d . . . . .
O006 O 0.3031(7) 0.6631(6) 0.0580(5) 0.053(2) Uani 1 1 d . . . . .
C007 C 0.8869(8) 1.0461(7) 0.3779(6) 0.026(2) Uani 1 1 d . . . . .
C008 C 0.6760(8) 1.0149(7) 0.3504(6) 0.024(2) Uani 1 1 d . . . . .
C009 C 0.3469(7) 0.6173(7) 0.2338(6) 0.022(2) Uani 1 1 d . . . . .
C00A C 0.6862(8) 0.9116(7) 0.3471(6) 0.023(2) Uani 1 1 d . . . . .
C00B C 0.6471(7) 0.6809(7) 0.5124(6) 0.024(2) Uani 1 1 d . . . . .
H00B H 0.6265 0.7266 0.5594 0.029 Uiso 1 1 calc R U . . .
C00C C 0.2336(8) 0.6302(7) 0.2288(6) 0.024(2) Uani 1 1 d . . . . .
C00D C 0.3744(7) 0.5163(7) 0.1911(6) 0.022(2) Uani 1 1 d . . . . .
H00D H 0.4513 0.5079 0.1963 0.026 Uiso 1 1 calc R U . . .
C00E C 0.7918(8) 0.8806(7) 0.3639(6) 0.029(2) Uani 1 1 d . . . . .
H00E H 0.7964 0.8141 0.3661 0.035 Uiso 1 1 calc R U . . .
C00F C 0.7790(8) 1.0782(7) 0.3640(6) 0.028(2) Uani 1 1 d . . . . .
H00F H 0.7752 1.1457 0.3638 0.034 Uiso 1 1 calc R U . . .
C00G C 0.6261(7) 0.7006(7) 0.4378(6) 0.024(2) Uani 1 1 d . . . . .
H00G H 0.5909 0.7586 0.4351 0.029 Uiso 1 1 calc R U . . .
C00H C 0.2889(8) 0.4311(7) 0.1422(6) 0.027(2) Uani 1 1 d . . . . .
H00H H 0.3088 0.3652 0.1140 0.032 Uiso 1 1 calc R U . . .
C00I C 0.8937(8) 0.9467(7) 0.3782(6) 0.030(2) Uani 1 1 d . . . . .
H00I H 0.9647 0.9233 0.3877 0.036 Uiso 1 1 calc R U . . .
C00J C 0.6982(7) 0.5948(7) 0.5180(6) 0.021(2) Uani 1 1 d . . . . .
C00K C 0.1730(8) 0.4389(7) 0.1329(6) 0.026(2) Uani 1 1 d . . . . .
C00L C 0.7304(7) 0.5292(7) 0.4459(7) 0.026(2) Uani 1 1 d . . . . .
H00L H 0.7659 0.4713 0.4484 0.031 Uiso 1 1 calc R U . . .
C00M C 0.6574(7) 0.6340(7) 0.3675(6) 0.023(2) Uani 1 1 d . . . . .
C00N C 0.7106(8) 0.5485(7) 0.3698(6) 0.026(2) Uani 1 1 d . . . . .
C00O C 0.7201(7) 0.5659(7) 0.5969(6) 0.026(2) Uani 1 1 d . . . . .
C00P C 0.1508(8) 0.5410(7) 0.1781(6) 0.026(2) Uani 1 1 d . . . . .
H00P H 0.0740 0.5491 0.1734 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.7240(9) 0.7141(9) 0.1463(7) 0.041(3) Uani 1 1 d . . . . .
H00Q H 0.7841 0.7225 0.1991 0.049 Uiso 1 1 calc R U . . .
C00R C 1.1027(8) 1.0711(8) 0.3989(7) 0.042(3) Uani 1 1 d . . . . .
H00A H 1.1680 1.1211 0.4083 0.062 Uiso 1 1 calc R U . . .
H00C H 1.0948 1.0082 0.3476 0.062 Uiso 1 1 calc R U . . .
H00J H 1.1141 1.0521 0.4477 0.062 Uiso 1 1 calc R U . . .
C00S C 0.7577(8) 0.4763(7) 0.2946(6) 0.028(2) Uani 1 1 d . . . . .
C00T C 0.8528(8) 0.5480(8) 0.2882(7) 0.037(3) Uani 1 1 d . . . . .
H00K H 0.8205 0.6037 0.2738 0.055 Uiso 1 1 calc R U . . .
H00M H 0.8850 0.5062 0.2440 0.055 Uiso 1 1 calc R U . . .
H00N H 0.9124 0.5789 0.3427 0.055 Uiso 1 1 calc R U . . .
C00U C 0.4980(8) 1.0424(8) 0.4021(7) 0.037(3) Uani 1 1 d . . . . .
H00O H 0.5442 1.0848 0.4606 0.055 Uiso 1 1 calc R U . . .
H00R H 0.4869 0.9688 0.3936 0.055 Uiso 1 1 calc R U . . .
H00S H 0.4242 1.0656 0.3916 0.055 Uiso 1 1 calc R U . . .
C00V C 0.4832(8) 0.9956(8) 0.2444(6) 0.035(3) Uani 1 1 d . . . . .
H00T H 0.4769 0.9201 0.2291 0.053 Uiso 1 1 calc R U . . .
H00U H 0.5168 1.0137 0.2065 0.053 Uiso 1 1 calc R U . . .
H00V H 0.4077 1.0156 0.2391 0.053 Uiso 1 1 calc R U . . .
C00W C 0.0769(8) 0.3462(8) 0.0751(7) 0.034(3) Uani 1 1 d . . . . .
C00X C 0.9922(8) 1.1220(7) 0.3877(7) 0.031(3) Uani 1 1 d . . . . .
C00Y C 0.8125(9) 0.3863(8) 0.3134(7) 0.041(3) Uani 1 1 d . . . . .
H00W H 0.8413 0.3458 0.2667 0.061 Uiso 1 1 calc R U . . .
H00$ H 0.7554 0.3405 0.3189 0.061 Uiso 1 1 calc R U . . .
H00: H 0.8751 0.4161 0.3662 0.061 Uiso 1 1 calc R U . . .
C00Z C 0.4020(9) 0.6789(8) 0.0906(6) 0.032(3) Uani 1 1 d . . . . .
C010 C 0.1996(8) 0.7400(7) 0.2776(7) 0.031(3) Uani 1 1 d . . . . .
C011 C 0.6626(8) 0.4262(8) 0.2086(6) 0.037(3) Uani 1 1 d . . . . .
H01A H 0.6927 0.3785 0.1656 0.055 Uiso 1 1 calc R U . . .
H01B H 0.6348 0.4812 0.1910 0.055 Uiso 1 1 calc R U . . .
H01C H 0.6001 0.3872 0.2150 0.055 Uiso 1 1 calc R U . . .
C012 C 0.2352(8) 0.8205(7) 0.2432(7) 0.034(3) Uani 1 1 d . . . . .
H01D H 0.3176 0.8306 0.2546 0.051 Uiso 1 1 calc R U . . .
H01E H 0.2118 0.8873 0.2715 0.051 Uiso 1 1 calc R U . . .
H01F H 0.1984 0.7939 0.1820 0.051 Uiso 1 1 calc R U . . .
C013 C 0.0693(8) 0.7309(8) 0.2624(8) 0.045(3) Uani 1 1 d . . . . .
H01G H 0.0505 0.7998 0.2914 0.068 Uiso 1 1 calc R U . . .
H01H H 0.0449 0.6824 0.2849 0.068 Uiso 1 1 calc R U . . .
H01I H 0.0305 0.7048 0.2015 0.068 Uiso 1 1 calc R U . . .
C014 C 0.5604(8) 1.0554(7) 0.3384(7) 0.029(3) Uani 1 1 d . . . . .
C015 C 0.8440(9) 0.5438(9) 0.6233(7) 0.044(3) Uani 1 1 d . . . . .
H01J H 0.8977 0.6045 0.6339 0.066 Uiso 1 1 calc R U . . .
H01K H 0.8545 0.4824 0.5777 0.066 Uiso 1 1 calc R U . . .
H01L H 0.8572 0.5308 0.6750 0.066 Uiso 1 1 calc R U . . .
C016 C 0.6007(11) 0.7518(12) 0.0475(9) 0.059(4) Uani 1 1 d . . . . .
H016 H 0.5570 0.7905 0.0160 0.070 Uiso 1 1 calc R U . . .
C017 C 0.2578(9) 0.7778(8) 0.3736(7) 0.040(3) Uani 1 1 d . . . . .
H01M H 0.2331 0.7267 0.3936 0.060 Uiso 1 1 calc R U . . .
H01N H 0.2371 0.8454 0.4035 0.060 Uiso 1 1 calc R U . . .
H01O H 0.3402 0.7853 0.3846 0.060 Uiso 1 1 calc R U . . .
C018 C 1.0091(9) 1.2257(8) 0.4670(7) 0.041(3) Uani 1 1 d . . . . .
H01P H 0.9387 1.2551 0.4628 0.062 Uiso 1 1 calc R U . . .
H01Q H 1.0699 1.2757 0.4700 0.062 Uiso 1 1 calc R U . . .
H01R H 1.0295 1.2115 0.5183 0.062 Uiso 1 1 calc R U . . .
C019 C 0.6363(9) 0.4650(8) 0.5747(7) 0.048(3) Uani 1 1 d . . . . .
H01S H 0.6493 0.4068 0.5277 0.072 Uiso 1 1 calc R U . . .
H01T H 0.5581 0.4773 0.5580 0.072 Uiso 1 1 calc R U . . .
H01U H 0.6490 0.4478 0.6244 0.072 Uiso 1 1 calc R U . . .
C01A C 0.6694(10) 0.6153(9) 0.0771(8) 0.046(3) Uani 1 1 d . . . . .
H01V H 0.6842 0.5439 0.0726 0.055 Uiso 1 1 calc R U . . .
C01B C 0.2556(11) 0.9710(9) 0.0099(8) 0.054(3) Uani 1 1 d . . . . .
H01W H 0.1971 0.9937 -0.0265 0.065 Uiso 1 1 calc R U . . .
H28 H 0.3172 1.0314 0.0450 0.065 Uiso 1 1 calc R U . . .
C01C C 0.6839(10) 0.7979(10) 0.1261(8) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.7104 0.8744 0.1610 0.058 Uiso 1 1 calc R U . . .
C01D C 0.9718(9) 1.1449(8) 0.3072(8) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.9086 1.1842 0.3031 0.071 Uiso 1 1 calc R U . . .
H16 H 0.9535 1.0789 0.2570 0.071 Uiso 1 1 calc R U . . .
H7 H 1.0403 1.1862 0.3104 0.071 Uiso 1 1 calc R U . . .
C01E C 0.7002(10) 0.6564(8) 0.6742(7) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.6219 0.6688 0.6590 0.072 Uiso 1 1 calc R U . . .
H15 H 0.7521 0.7203 0.6892 0.072 Uiso 1 1 calc R U . . .
H6 H 0.7143 0.6367 0.7227 0.072 Uiso 1 1 calc R U . . .
C01F C 0.5765(9) 1.1752(8) 0.3559(8) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.6191 1.1872 0.3201 0.071 Uiso 1 1 calc R U . . .
H14 H 0.6182 1.2163 0.4156 0.071 Uiso 1 1 calc R U . . .
H5 H 0.5021 1.1967 0.3427 0.071 Uiso 1 1 calc R U . . .
C01G C 0.5904(11) 0.6406(11) 0.0177(8) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.5389 0.5893 -0.0380 0.070 Uiso 1 1 calc R U . . .
C01H C 0.3038(14) 0.8825(11) -0.0471(10) 0.095(5) Uani 1 1 d . . . . .
H22 H 0.3631 0.8607 -0.0106 0.114 Uiso 1 1 calc R U . . .
H13 H 0.2425 0.8218 -0.0813 0.114 Uiso 1 1 calc R U . . .
C01I C 0.2025(11) 0.9405(11) 0.0694(9) 0.078(4) Uani 1 1 d . . . . .
H21 H 0.1398 0.8813 0.0338 0.094 Uiso 1 1 calc R U . . .
H12 H 0.2606 0.9151 0.1039 0.094 Uiso 1 1 calc R U . . .
C01J C 0.1561(14) 1.0275(11) 0.1302(9) 0.092(5) Uani 1 1 d . . . . .
H20 H 0.0981 1.0534 0.0972 0.138 Uiso 1 1 calc R U . . .
H11 H 0.2181 1.0850 0.1685 0.138 Uiso 1 1 calc R U . . .
H4 H 0.1228 0.9994 0.1633 0.138 Uiso 1 1 calc R U . . .
C01K C 0.0167(17) 0.3155(14) 0.1275(11) 0.180(12) Uani 1 1 d . . . . .
H19 H -0.0448 0.2571 0.0902 0.271 Uiso 1 1 calc R U . . .
H10 H -0.0148 0.3752 0.1594 0.271 Uiso 1 1 calc R U . . .
H3 H 0.0701 0.2942 0.1670 0.271 Uiso 1 1 calc R U . . .
C01L C 0.3540(14) 0.9108(12) -0.1063(10) 0.100(5) Uani 1 1 d . . . . .
H18 H 0.4039 0.9786 -0.0747 0.149 Uiso 1 1 calc R U . . .
H9 H 0.2929 0.9151 -0.1520 0.149 Uiso 1 1 calc R U . . .
H2 H 0.3976 0.8572 -0.1307 0.149 Uiso 1 1 calc R U . . .
C01M C 0.1239(14) 0.2460(12) 0.0239(13) 0.149(9) Uani 1 1 d . . . . .
H17 H 0.1607 0.2618 -0.0135 0.223 Uiso 1 1 calc R U . . .
H8 H 0.0609 0.1879 -0.0101 0.223 Uiso 1 1 calc R U . . .
H1 H 0.1789 0.2263 0.0639 0.223 Uiso 1 1 calc R U . . .
C1 C -0.0034(18) 0.3705(16) 0.0112(15) 0.224(16) Uani 1 1 d . . . . .
H1A H 0.0376 0.4144 -0.0077 0.335 Uiso 1 1 calc R U . . .
H1B H -0.0590 0.4080 0.0358 0.335 Uiso 1 1 calc R U . . .
H1C H -0.0424 0.3055 -0.0373 0.335 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00Z Co01 C01G 99.1(5) . . ?
C00Z Co01 C016 102.4(5) . . ?
C01G Co01 C016 39.7(5) . . ?
C00Z Co01 P002 95.7(3) . . ?
C01G Co01 P002 157.5(5) . . ?
C016 Co01 P002 150.6(4) . . ?
C00Z Co01 C00Q 164.2(4) . . ?
C01G Co01 C00Q 65.2(5) . . ?
C016 Co01 C00Q 64.7(4) . . ?
P002 Co01 C00Q 99.8(3) . . ?
C00Z Co01 C01C 134.5(5) . . ?
C01G Co01 C01C 65.7(5) . . ?
C016 Co01 C01C 38.3(5) . . ?
P002 Co01 C01C 114.1(4) . . ?
C00Q Co01 C01C 39.0(4) . . ?
C00Z Co01 C01A 128.3(5) . . ?
C01G Co01 C01A 38.5(5) . . ?
C016 Co01 C01A 65.4(5) . . ?
P002 Co01 C01A 119.4(4) . . ?
C00Q Co01 C01A 39.5(4) . . ?
C01C Co01 C01A 66.0(4) . . ?
O005 P002 O004 104.4(3) . . ?
O005 P002 O003 103.6(3) . . ?
O004 P002 O003 90.9(3) . . ?
O005 P002 Co01 111.7(2) . . ?
O004 P002 Co01 122.7(3) . . ?
O003 P002 Co01 120.2(2) . . ?
C00A O003 P002 122.0(5) . . ?
C009 O004 P002 125.3(5) . . ?
C00M O005 P002 132.5(6) . . ?
C00I C007 C00F 118.6(9) . . ?
C00I C007 C00X 123.0(9) . . ?
C00F C007 C00X 118.3(8) . . ?
C00F C008 C00A 115.6(8) . . ?
C00F C008 C014 121.7(8) . . ?
C00A C008 C014 122.7(8) . . ?
C00C C009 O004 120.3(8) . . ?
C00C C009 C00D 120.5(8) . . ?
O004 C009 C00D 119.2(8) . . ?
C00E C00A O003 119.1(8) . . ?
C00E C00A C008 121.0(9) . . ?
O003 C00A C008 119.6(8) . . ?
C00J C00B C00G 121.3(9) . . ?
C00J C00B H00B 119.3 . . ?
C00G C00B H00B 119.3 . . ?
C00P C00C C009 116.7(8) . . ?
C00P C00C C010 121.2(8) . . ?
C009 C00C C010 122.2(8) . . ?
C00H C00D C009 120.1(8) . . ?
C00H C00D H00D 120.0 . . ?
C009 C00D H00D 120.0 . . ?
C00A C00E C00I 121.7(9) . . ?
C00A C00E H00E 119.2 . . ?
C00I C00E H00E 119.2 . . ?
C007 C00F C008 123.9(9) . . ?
C007 C00F H00F 118.1 . . ?
C008 C00F H00F 118.1 . . ?
C00M C00G C00B 120.1(9) . . ?
C00M C00G H00G 119.9 . . ?
C00B C00G H00G 119.9 . . ?
C00D C00H C00K 122.4(9) . . ?
C00D C00H H00H 118.8 . . ?
C00K C00H H00H 118.8 . . ?
C007 C00I C00E 119.0(9) . . ?
C007 C00I H00I 120.5 . . ?
C00E C00I H00I 120.5 . . ?
C00B C00J C00L 117.3(9) . . ?
C00B C00J C00O 124.2(8) . . ?
C00L C00J C00O 118.5(8) . . ?
C00H C00K C00P 115.0(8) . . ?
C00H C00K C00W 122.9(9) . . ?
C00P C00K C00W 122.0(9) . . ?
C00J C00L C00N 122.1(8) . . ?
C00J C00L H00L 118.9 . . ?
C00N C00L H00L 118.9 . . ?
C00N C00M C00G 121.3(9) . . ?
C00N C00M O005 118.7(8) . . ?
C00G C00M O005 120.0(8) . . ?
C00M C00N C00L 117.8(9) . . ?
C00M C00N C00S 123.2(9) . . ?
C00L C00N C00S 118.8(8) . . ?
C00J C00O C015 111.1(8) . . ?
C00J C00O C019 109.5(8) . . ?
C015 C00O C019 108.2(8) . . ?
C00J C00O C01E 110.8(8) . . ?
C015 C00O C01E 108.9(8) . . ?
C019 C00O C01E 108.2(8) . . ?
C00C C00P C00K 125.3(9) . . ?
C00C C00P H00P 117.4 . . ?
C00K C00P H00P 117.4 . . ?
C01C C00Q C01A 109.9(11) . . ?
C01C C00Q Co01 71.9(6) . . ?
C01A C00Q Co01 72.2(6) . . ?
C01C C00Q H00Q 125.0 . . ?
C01A C00Q H00Q 125.0 . . ?
Co01 C00Q H00Q 125.0 . . ?
C00X C00R H00A 109.5 . . ?
C00X C00R H00C 109.5 . . ?
H00A C00R H00C 109.5 . . ?
C00X C00R H00J 109.5 . . ?
H00A C00R H00J 109.5 . . ?
H00C C00R H00J 109.5 . . ?
C011 C00S C00Y 107.8(8) . . ?
C011 C00S C00T 110.3(9) . . ?
C00Y C00S C00T 107.3(8) . . ?
C011 C00S C00N 111.7(8) . . ?
C00Y C00S C00N 112.6(8) . . ?
C00T C00S C00N 107.2(7) . . ?
C00S C00T H00K 109.5 . . ?
C00S C00T H00M 109.5 . . ?
H00K C00T H00M 109.5 . . ?
C00S C00T H00N 109.5 . . ?
H00K C00T H00N 109.5 . . ?
H00M C00T H00N 109.5 . . ?
C014 C00U H00O 109.5 . . ?
C014 C00U H00R 109.5 . . ?
H00O C00U H00R 109.5 . . ?
C014 C00U H00S 109.5 . . ?
H00O C00U H00S 109.5 . . ?
H00R C00U H00S 109.5 . . ?
C014 C00V H00T 109.5 . . ?
C014 C00V H00U 109.5 . . ?
H00T C00V H00U 109.5 . . ?
C014 C00V H00V 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C1 C00W C01K 110.2(16) . . ?
C1 C00W C00K 111.8(10) . . ?
C01K C00W C00K 110.0(9) . . ?
C1 C00W C01M 105.9(15) . . ?
C01K C00W C01M 107.0(13) . . ?
C00K C00W C01M 111.8(9) . . ?
C01D C00X C018 110.0(8) . . ?
C01D C00X C007 109.2(8) . . ?
C018 C00X C007 109.4(8) . . ?
C01D C00X C00R 108.6(8) . . ?
C018 C00X C00R 108.9(8) . . ?
C007 C00X C00R 110.8(8) . . ?
C00S C00Y H00W 109.5 . . ?
C00S C00Y H00$ 109.5 . . ?
H00W C00Y H00$ 109.5 . . ?
C00S C00Y H00: 109.5 . . ?
H00W C00Y H00: 109.5 . . ?
H00$ C00Y H00: 109.5 . . ?
O006 C00Z Co01 176.0(9) . . ?
C017 C010 C013 108.1(8) . . ?
C017 C010 C012 111.1(8) . . ?
C013 C010 C012 107.7(8) . . ?
C017 C010 C00C 109.5(8) . . ?
C013 C010 C00C 111.2(8) . . ?
C012 C010 C00C 109.2(8) . . ?
C00S C011 H01A 109.5 . . ?
C00S C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00S C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C010 C012 H01D 109.5 . . ?
C010 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C010 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C010 C013 H01G 109.5 . . ?
C010 C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C010 C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C008 C014 C00V 110.0(8) . . ?
C008 C014 C01F 111.5(7) . . ?
C00V C014 C01F 106.8(8) . . ?
C008 C014 C00U 111.1(8) . . ?
C00V C014 C00U 110.3(8) . . ?
C01F C014 C00U 107.0(8) . . ?
C00O C015 H01J 109.5 . . ?
C00O C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C00O C015 H01L 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C01C C016 C01G 109.5(11) . . ?
C01C C016 Co01 72.6(7) . . ?
C01G C016 Co01 70.0(7) . . ?
C01C C016 H016 125.3 . . ?
C01G C016 H016 125.3 . . ?
Co01 C016 H016 125.3 . . ?
C010 C017 H01M 109.5 . . ?
C010 C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C010 C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00X C018 H01P 109.5 . . ?
C00X C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C00X C018 H01R 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C00O C019 H01S 109.5 . . ?
C00O C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C00O C019 H01U 109.5 . . ?
H01S C019 H01U 109.5 . . ?
H01T C019 H01U 109.5 . . ?
C01G C01A C00Q 105.5(10) . . ?
C01G C01A Co01 68.3(6) . . ?
C00Q C01A Co01 68.3(6) . . ?
C01G C01A H01V 127.3 . . ?
C00Q C01A H01V 127.3 . . ?
Co01 C01A H01V 127.3 . . ?
C01H C01B C01I 114.1(11) . . ?
C01H C01B H01W 108.7 . . ?
C01I C01B H01W 108.7 . . ?
C01H C01B H28 108.7 . . ?
C01I C01B H28 108.7 . . ?
H01W C01B H28 107.6 . . ?
C016 C01C C00Q 106.2(11) . . ?
C016 C01C Co01 69.1(7) . . ?
C00Q C01C Co01 69.0(6) . . ?
C016 C01C H27 126.9 . . ?
C00Q C01C H27 126.9 . . ?
Co01 C01C H27 126.9 . . ?
C00X C01D H26 109.5 . . ?
C00X C01D H16 109.5 . . ?
H26 C01D H16 109.5 . . ?
C00X C01D H7 109.5 . . ?
H26 C01D H7 109.5 . . ?
H16 C01D H7 109.5 . . ?
C00O C01E H25 109.5 . . ?
C00O C01E H15 109.5 . . ?
H25 C01E H15 109.5 . . ?
C00O C01E H6 109.5 . . ?
H25 C01E H6 109.5 . . ?
H15 C01E H6 109.5 . . ?
C014 C01F H24 109.5 . . ?
C014 C01F H14 109.5 . . ?
H24 C01F H14 109.5 . . ?
C014 C01F H5 109.5 . . ?
H24 C01F H5 109.5 . . ?
H14 C01F H5 109.5 . . ?
C01A C01G C016 108.8(10) . . ?
C01A C01G Co01 73.1(7) . . ?
C016 C01G Co01 70.3(7) . . ?
C01A C01G H23 125.5 . . ?
C016 C01G H23 125.5 . . ?
Co01 C01G H23 125.5 . . ?
C01L C01H C01B 114.5(13) . . ?
C01L C01H H22 108.6 . . ?
C01B C01H H22 108.6 . . ?
C01L C01H H13 108.6 . . ?
C01B C01H H13 108.6 . . ?
H22 C01H H13 107.6 . . ?
C01J C01I C01B 116.3(12) . . ?
C01J C01I H21 108.2 . . ?
C01B C01I H21 108.2 . . ?
C01J C01I H12 108.2 . . ?
C01B C01I H12 108.2 . . ?
H21 C01I H12 107.4 . . ?
C01I C01J H20 109.5 . . ?
C01I C01J H11 109.5 . . ?
H20 C01J H11 109.5 . . ?
C01I C01J H4 109.5 . . ?
H20 C01J H4 109.5 . . ?
H11 C01J H4 109.5 . . ?
C00W C01K H19 109.5 . . ?
C00W C01K H10 109.5 . . ?
H19 C01K H10 109.5 . . ?
C00W C01K H3 109.5 . . ?
H19 C01K H3 109.5 . . ?
H10 C01K H3 109.5 . . ?
C01H C01L H18 109.5 . . ?
C01H C01L H9 109.5 . . ?
H18 C01L H9 109.5 . . ?
C01H C01L H2 109.5 . . ?
H18 C01L H2 109.5 . . ?
H9 C01L H2 109.5 . . ?
C00W C01M H17 109.5 . . ?
C00W C01M H8 109.5 . . ?
H17 C01M H8 109.5 . . ?
C00W C01M H1 109.5 . . ?
H17 C01M H1 109.5 . . ?
H8 C01M H1 109.5 . . ?
C00W C1 H1A 109.5 . . ?
C00W C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C00W C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Co01 C00Z 1.700(11) . ?
Co01 C01G 2.059(11) . ?
Co01 C016 2.062(12) . ?
Co01 P002 2.069(3) . ?
Co01 C00Q 2.069(10) . ?
Co01 C01C 2.106(11) . ?
Co01 C01A 2.120(11) . ?
P002 O005 1.612(6) . ?
P002 O004 1.613(6) . ?
P002 O003 1.638(6) . ?
O003 C00A 1.393(10) . ?
O004 C009 1.390(10) . ?
O005 C00M 1.397(10) . ?
O006 C00Z 1.157(11) . ?
C007 C00I 1.372(12) . ?
C007 C00F 1.390(12) . ?
C007 C00X 1.539(12) . ?
C008 C00F 1.400(12) . ?
C008 C00A 1.407(12) . ?
C008 C014 1.526(12) . ?
C009 C00C 1.378(12) . ?
C009 C00D 1.408(12) . ?
C00A C00E 1.363(12) . ?
C00B C00J 1.383(12) . ?
C00B C00G 1.390(12) . ?
C00B H00B 0.9300 . ?
C00C C00P 1.378(12) . ?
C00C C010 1.562(12) . ?
C00D C00H 1.359(12) . ?
C00D H00D 0.9300 . ?
C00E C00I 1.405(12) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G C00M 1.386(12) . ?
C00G H00G 0.9300 . ?
C00H C00K 1.386(12) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00L 1.410(12) . ?
C00J C00O 1.534(12) . ?
C00K C00P 1.404(12) . ?
C00K C00W 1.509(13) . ?
C00L C00N 1.414(13) . ?
C00L H00L 0.9300 . ?
C00M C00N 1.372(12) . ?
C00N C00S 1.580(13) . ?
C00O C015 1.534(13) . ?
C00O C019 1.534(13) . ?
C00O C01E 1.537(13) . ?
C00P H00P 0.9300 . ?
C00Q C01C 1.395(14) . ?
C00Q C01A 1.416(14) . ?
C00Q H00Q 0.9800 . ?
C00R C00X 1.542(13) . ?
C00R H00A 0.9600 . ?
C00R H00C 0.9600 . ?
C00R H00J 0.9600 . ?
C00S C011 1.521(13) . ?
C00S C00Y 1.529(12) . ?
C00S C00T 1.532(12) . ?
C00T H00K 0.9600 . ?
C00T H00M 0.9600 . ?
C00T H00N 0.9600 . ?
C00U C014 1.554(13) . ?
C00U H00O 0.9600 . ?
C00U H00R 0.9600 . ?
C00U H00S 0.9600 . ?
C00V C014 1.538(13) . ?
C00V H00T 0.9600 . ?
C00V H00U 0.9600 . ?
C00V H00V 0.9600 . ?
C00W C1 1.433(18) . ?
C00W C01K 1.467(17) . ?
C00W C01M 1.558(17) . ?
C00X C01D 1.516(14) . ?
C00X C018 1.526(13) . ?
C00Y H00W 0.9600 . ?
C00Y H00$ 0.9600 . ?
C00Y H00: 0.9600 . ?
C010 C017 1.510(14) . ?
C010 C013 1.525(13) . ?
C010 C012 1.532(13) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C013 H01I 0.9600 . ?
C014 C01F 1.546(12) . ?
C015 H01J 0.9600 . ?
C015 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C016 C01C 1.369(16) . ?
C016 C01G 1.400(16) . ?
C016 H016 0.9800 . ?
C017 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
C017 H01O 0.9600 . ?
C018 H01P 0.9600 . ?
C018 H01Q 0.9600 . ?
C018 H01R 0.9600 . ?
C019 H01S 0.9600 . ?
C019 H01T 0.9600 . ?
C019 H01U 0.9600 . ?
C01A C01G 1.380(16) . ?
C01A H01V 0.9800 . ?
C01B C01H 1.505(16) . ?
C01B C01I 1.523(16) . ?
C01B H01W 0.9700 . ?
C01B H28 0.9700 . ?
C01C H27 0.9800 . ?
C01D H26 0.9600 . ?
C01D H16 0.9600 . ?
C01D H7 0.9600 . ?
C01E H25 0.9600 . ?
C01E H15 0.9600 . ?
C01E H6 0.9600 . ?
C01F H24 0.9600 . ?
C01F H14 0.9600 . ?
C01F H5 0.9600 . ?
C01G H23 0.9800 . ?
C01H C01L 1.482(17) . ?
C01H H22 0.9700 . ?
C01H H13 0.9700 . ?
C01I C01J 1.513(16) . ?
C01I H21 0.9700 . ?
C01I H12 0.9700 . ?
C01J H20 0.9600 . ?
C01J H11 0.9600 . ?
C01J H4 0.9600 . ?
C01K H19 0.9600 . ?
C01K H10 0.9600 . ?
C01K H3 0.9600 . ?
C01L H18 0.9600 . ?
C01L H9 0.9600 . ?
C01L H2 0.9600 . ?
C01M H17 0.9600 . ?
C01M H8 0.9600 . ?
C01M H1 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
