#------------------------------------------------------------------------------
#$Date: 2024-10-08 21:26:17 +0300 (Tue, 08 Oct 2024) $
#$Revision: 295359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060330.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_7060330
loop_
_publ_author_name
'Ertler, Daniel'
'Kuntze-Fechner, Maximilian W.'
'Dürr, Simon'
'Lubitz, Katharina'
'Radius, Udo'
_publ_section_title
;
 C--F bond activation of perfluorinated arenes using NHC-stabilized cobalt
 half-sandwich complexes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14999
_journal_page_last               15016
_journal_paper_doi               10.1039/D0NJ06137A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C19 H33 Co N2 Si'
_chemical_formula_sum            'C19 H33 Co N2 Si'
_chemical_formula_weight         376.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4740(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8048(9)
_cell_length_b                   32.731(3)
_cell_length_c                   13.1870(12)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.24
_cell_volume                     4078.6(6)
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.184
_diffrn_reflns_theta_min         1.719
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+2.3267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7309
_reflns_number_total             8161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06137a2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
Adding full bibliography for 7060330--7060340.cif.

2024-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H66 Co2 N4 Si2'
_cod_original_formula_weight         752.98
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060330
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.82231(3) 0.23251(2) 0.20797(2) 0.01915(8) Uani 1 1 d . . . . .
Co2 Co 0.56930(3) -0.03274(2) 0.29732(2) 0.02089(8) Uani 1 1 d . . . . .
Si1 Si 0.48171(6) 0.26639(2) 0.14587(4) 0.02454(13) Uani 1 1 d . . . . .
Si2 Si 0.21179(6) -0.03857(2) 0.21297(5) 0.03140(15) Uani 1 1 d . . . . .
N1 N 0.76369(17) 0.14767(5) 0.25531(13) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.90625(18) 0.15004(5) 0.15790(13) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.66284(17) -0.10698(5) 0.20965(13) 0.0218(3) Uani 1 1 d . . . . .
N4 N 0.76770(17) -0.09996(5) 0.37344(13) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.83255(19) 0.17478(6) 0.20741(14) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.7944(2) 0.10777(6) 0.23561(17) 0.0278(5) Uani 1 1 d . . . . .
H2A H 0.758574 0.083862 0.260333 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8840(2) 0.10920(6) 0.17514(17) 0.0277(5) Uani 1 1 d . . . . .
H3A H 0.924619 0.086518 0.148989 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6758(2) 0.15954(7) 0.32493(17) 0.0279(5) Uani 1 1 d . . . . .
H4A H 0.667298 0.189991 0.323325 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7477(3) 0.14676(9) 0.43700(19) 0.0447(6) Uani 1 1 d . . . . .
H5A H 0.844517 0.157514 0.457444 0.067 Uiso 1 1 calc R U . . .
H5B H 0.750444 0.116872 0.441583 0.067 Uiso 1 1 calc R U . . .
H5C H 0.694739 0.157632 0.484375 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5280(2) 0.14165(7) 0.2865(2) 0.0410(6) Uani 1 1 d . . . . .
H6A H 0.484861 0.150728 0.214272 0.061 Uiso 1 1 calc R U . . .
H6B H 0.470123 0.150928 0.332244 0.061 Uiso 1 1 calc R U . . .
H6C H 0.533755 0.111757 0.288339 0.061 Uiso 1 1 calc R U . . .
C7 C 1.0032(2) 0.16474(7) 0.09775(17) 0.0273(4) Uani 1 1 d . . . . .
H7A H 0.987468 0.194742 0.085856 0.033 Uiso 1 1 calc R U . . .
C8 C 1.1562(2) 0.15825(8) 0.16049(19) 0.0391(6) Uani 1 1 d . . . . .
H8A H 1.173299 0.172441 0.228170 0.059 Uiso 1 1 calc R U . . .
H8B H 1.219658 0.169174 0.120926 0.059 Uiso 1 1 calc R U . . .
H8C H 1.174110 0.128974 0.172768 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9724(3) 0.14400(7) -0.00860(17) 0.0339(5) Uani 1 1 d . . . . .
H9A H 0.871030 0.145943 -0.043572 0.051 Uiso 1 1 calc R U . . .
H9B H 1.000022 0.115185 0.000871 0.051 Uiso 1 1 calc R U . . .
H9C H 1.026291 0.157455 -0.051931 0.051 Uiso 1 1 calc R U . . .
C11 C 1.0059(2) 0.26782(7) 0.2283(2) 0.0356(5) Uani 1 1 d . . . . .
H11A H 1.068336 0.269249 0.179543 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0191(2) 0.24050(7) 0.31265(19) 0.0367(5) Uani 1 1 d . . . . .
H12A H 1.093520 0.218951 0.334340 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9137(2) 0.24994(7) 0.36550(18) 0.0352(5) Uani 1 1 d . . . . .
H13A H 0.900121 0.236082 0.429683 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8334(2) 0.28220(7) 0.31114(18) 0.0325(5) Uani 1 1 d . . . . .
H14A H 0.751117 0.295424 0.329437 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8884(2) 0.29317(7) 0.22633(19) 0.0335(5) Uani 1 1 d . . . . .
H15A H 0.852574 0.315751 0.175078 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6164(2) 0.23000(6) 0.12633(15) 0.0217(4) Uani 1 1 d . . . . .
H21A H 0.580207 0.201310 0.122027 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7088(2) 0.23557(6) 0.05952(15) 0.0240(4) Uani 1 1 d . . . . .
H22A H 0.704860 0.262478 0.024555 0.029 Uiso 1 1 calc R U . . .
H22B H 0.717352 0.212283 0.013731 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3146(3) 0.25788(9) 0.0394(2) 0.0448(6) Uani 1 1 d . . . . .
H23A H 0.331088 0.264070 -0.029065 0.067 Uiso 1 1 calc R U . . .
H23B H 0.240094 0.275798 0.051010 0.067 Uiso 1 1 calc R U . . .
H23C H 0.285079 0.229313 0.040538 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5256(3) 0.32165(7) 0.1356(2) 0.0408(6) Uani 1 1 d . . . . .
H24A H 0.535811 0.327256 0.065001 0.061 Uiso 1 1 calc R U . . .
H24B H 0.614488 0.328038 0.188057 0.061 Uiso 1 1 calc R U . . .
H24C H 0.449392 0.338575 0.148374 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4401(2) 0.25631(7) 0.27396(17) 0.0299(5) Uani 1 1 d . . . . .
H25A H 0.412481 0.227647 0.276865 0.045 Uiso 1 1 calc R U . . .
H25B H 0.362082 0.274021 0.280095 0.045 Uiso 1 1 calc R U . . .
H25C H 0.523863 0.261979 0.332065 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6676(2) -0.08225(6) 0.29352(15) 0.0203(4) Uani 1 1 d . . . . .
C32 C 0.7593(2) -0.13863(6) 0.23688(17) 0.0262(4) Uani 1 1 d . . . . .
H32A H 0.775838 -0.159513 0.191555 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8245(2) -0.13426(6) 0.33878(17) 0.0271(4) Uani 1 1 d . . . . .
H33A H 0.896354 -0.151434 0.379846 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5697(2) -0.10046(7) 0.10336(16) 0.0270(4) Uani 1 1 d . . . . .
H34A H 0.508365 -0.076307 0.106212 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6560(3) -0.09064(9) 0.02674(19) 0.0435(6) Uani 1 1 d . . . . .
H35A H 0.714339 -0.066427 0.051141 0.065 Uiso 1 1 calc R U . . .
H35B H 0.592267 -0.085276 -0.042982 0.065 Uiso 1 1 calc R U . . .
H35C H 0.717337 -0.113875 0.022530 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4732(3) -0.13725(8) 0.06787(19) 0.0411(6) Uani 1 1 d . . . . .
H36A H 0.422364 -0.143326 0.120796 0.062 Uiso 1 1 calc R U . . .
H36B H 0.530260 -0.160955 0.059524 0.062 Uiso 1 1 calc R U . . .
H36C H 0.404928 -0.131088 0.000509 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8125(2) -0.08371(6) 0.48148(16) 0.0268(4) Uani 1 1 d . . . . .
H37A H 0.743027 -0.062185 0.488249 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8100(3) -0.11695(8) 0.56122(18) 0.0418(6) Uani 1 1 d . . . . .
H38A H 0.716310 -0.129762 0.544018 0.063 Uiso 1 1 calc R U . . .
H38B H 0.830532 -0.104958 0.631778 0.063 Uiso 1 1 calc R U . . .
H38C H 0.881689 -0.137607 0.559362 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9570(2) -0.06370(7) 0.50166(19) 0.0346(5) Uani 1 1 d . . . . .
H39A H 0.951948 -0.040788 0.452966 0.052 Uiso 1 1 calc R U . . .
H39B H 1.025952 -0.083768 0.490783 0.052 Uiso 1 1 calc R U . . .
H39C H 0.986411 -0.053652 0.574249 0.052 Uiso 1 1 calc R U . . .
C41 C 0.5537(3) 0.02904(6) 0.33205(18) 0.0310(5) Uani 1 1 d . . . . .
H41A H 0.495004 0.040643 0.376551 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6956(2) 0.01650(6) 0.36823(19) 0.0331(5) Uani 1 1 d . . . . .
H42A H 0.755963 0.017772 0.442405 0.040 Uiso 1 1 calc R U . . .
C43 C 0.7369(3) 0.00205(7) 0.2804(2) 0.0367(5) Uani 1 1 d . . . . .
H43A H 0.832918 -0.008618 0.281708 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6224(3) 0.00739(7) 0.18827(19) 0.0365(6) Uani 1 1 d . . . . .
H44A H 0.622883 0.000853 0.114287 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5094(3) 0.02377(6) 0.22163(18) 0.0331(5) Uani 1 1 d . . . . .
H45A H 0.413693 0.030611 0.175125 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3835(2) -0.06178(6) 0.27924(16) 0.0251(4) Uani 1 1 d . . . . .
H51A H 0.388917 -0.090877 0.257481 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4556(2) -0.05576(7) 0.38772(17) 0.0280(5) Uani 1 1 d . . . . .
H52A H 0.493682 -0.080490 0.428796 0.034 Uiso 1 1 calc R U . . .
H52B H 0.412874 -0.035922 0.426951 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1783(3) 0.01183(9) 0.2704(2) 0.0512(7) Uani 1 1 d . . . . .
H53A H 0.201688 0.009613 0.347185 0.077 Uiso 1 1 calc R U . . .
H53B H 0.078278 0.019195 0.243069 0.077 Uiso 1 1 calc R U . . .
H53C H 0.237340 0.032946 0.250716 0.077 Uiso 1 1 calc R U . . .
C54 C 0.0702(3) -0.07393(9) 0.2310(2) 0.0499(7) Uani 1 1 d . . . . .
H54A H 0.086523 -0.101343 0.206747 0.075 Uiso 1 1 calc R U . . .
H54B H -0.022370 -0.063950 0.190127 0.075 Uiso 1 1 calc R U . . .
H54C H 0.072295 -0.075032 0.305702 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1926(3) -0.03295(9) 0.0683(2) 0.0468(6) Uani 1 1 d . . . . .
H55A H 0.220819 -0.058454 0.040620 0.070 Uiso 1 1 calc R U . . .
H55B H 0.253148 -0.010612 0.056528 0.070 Uiso 1 1 calc R U . . .
H55C H 0.093714 -0.026848 0.032078 0.070 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'
Si Si 0.0817 0.0704 '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'
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
C1 Co1 C22 93.62(8) . . ?
C1 Co1 C21 90.21(8) . . ?
C22 Co1 C21 41.99(8) . . ?
C1 Co1 C12 95.04(9) . . ?
C22 Co1 C12 146.32(10) . . ?
C21 Co1 C12 169.33(9) . . ?
C1 Co1 C15 159.59(9) . . ?
C22 Co1 C15 98.18(9) . . ?
C21 Co1 C15 109.67(9) . . ?
C12 Co1 C15 66.15(10) . . ?
C1 Co1 C11 120.42(9) . . ?
C22 Co1 C11 109.63(9) . . ?
C21 Co1 C11 142.47(9) . . ?
C12 Co1 C11 39.45(10) . . ?
C15 Co1 C11 39.58(9) . . ?
C1 Co1 C14 141.31(9) . . ?
C22 Co1 C14 121.24(9) . . ?
C21 Co1 C14 104.35(8) . . ?
C12 Co1 C14 65.97(9) . . ?
C15 Co1 C14 39.40(9) . . ?
C11 Co1 C14 66.22(9) . . ?
C1 Co1 C13 105.35(9) . . ?
C22 Co1 C13 159.92(9) . . ?
C21 Co1 C13 129.60(9) . . ?
C12 Co1 C13 39.90(9) . . ?
C15 Co1 C13 65.83(9) . . ?
C11 Co1 C13 66.42(9) . . ?
C14 Co1 C13 38.69(9) . . ?
C31 Co2 C52 93.57(9) . . ?
C31 Co2 C51 92.49(8) . . ?
C52 Co2 C51 41.92(8) . . ?
C31 Co2 C43 92.52(9) . . ?
C52 Co2 C43 150.11(10) . . ?
C51 Co2 C43 166.36(9) . . ?
C31 Co2 C41 154.50(9) . . ?
C52 Co2 C41 98.64(9) . . ?
C51 Co2 C41 111.51(9) . . ?
C43 Co2 C41 66.15(9) . . ?
C31 Co2 C42 115.23(9) . . ?
C52 Co2 C42 112.57(9) . . ?
C51 Co2 C42 145.62(9) . . ?
C43 Co2 C42 39.58(9) . . ?
C41 Co2 C42 39.29(9) . . ?
C31 Co2 C45 144.84(9) . . ?
C52 Co2 C45 119.14(9) . . ?
C51 Co2 C45 103.26(9) . . ?
C43 Co2 C45 66.01(10) . . ?
C41 Co2 C45 39.39(9) . . ?
C42 Co2 C45 66.00(9) . . ?
C31 Co2 C44 107.13(9) . . ?
C52 Co2 C44 157.60(10) . . ?
C51 Co2 C44 126.37(9) . . ?
C43 Co2 C44 40.00(10) . . ?
C41 Co2 C44 65.98(9) . . ?
C42 Co2 C44 66.53(9) . . ?
C45 Co2 C44 38.82(9) . . ?
C21 Si1 C25 110.41(9) . . ?
C21 Si1 C24 115.24(10) . . ?
C25 Si1 C24 110.21(11) . . ?
C21 Si1 C23 108.34(11) . . ?
C25 Si1 C23 107.02(11) . . ?
C24 Si1 C23 105.16(13) . . ?
C51 Si2 C54 107.45(12) . . ?
C51 Si2 C55 110.75(11) . . ?
C54 Si2 C55 108.28(13) . . ?
C51 Si2 C53 114.01(11) . . ?
C54 Si2 C53 106.03(13) . . ?
C55 Si2 C53 110.03(13) . . ?
C1 N1 C2 111.59(17) . . ?
C1 N1 C4 124.14(17) . . ?
C2 N1 C4 124.14(17) . . ?
C1 N2 C3 111.63(17) . . ?
C1 N2 C7 124.42(17) . . ?
C3 N2 C7 123.89(17) . . ?
C31 N3 C32 111.20(16) . . ?
C31 N3 C34 124.48(16) . . ?
C32 N3 C34 124.32(17) . . ?
C31 N4 C33 111.09(17) . . ?
C31 N4 C37 124.13(17) . . ?
C33 N4 C37 124.75(17) . . ?
N2 C1 N1 103.05(16) . . ?
N2 C1 Co1 129.13(14) . . ?
N1 C1 Co1 127.80(14) . . ?
C3 C2 N1 106.86(18) . . ?
C3 C2 H2A 126.6 . . ?
N1 C2 H2A 126.6 . . ?
C2 C3 N2 106.87(18) . . ?
C2 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
N1 C4 C5 109.78(17) . . ?
N1 C4 C6 110.86(19) . . ?
C5 C4 C6 111.9(2) . . ?
N1 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C6 C4 H4A 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 110.78(18) . . ?
N2 C7 C8 110.24(17) . . ?
C9 C7 C8 111.41(18) . . ?
N2 C7 H7A 108.1 . . ?
C9 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C15 106.9(2) . . ?
C12 C11 Co1 69.22(13) . . ?
C15 C11 Co1 69.71(12) . . ?
C12 C11 H11A 126.6 . . ?
C15 C11 H11A 126.6 . . ?
Co1 C11 H11A 126.6 . . ?
C11 C12 C13 108.9(2) . . ?
C11 C12 Co1 71.33(13) . . ?
C13 C12 Co1 71.62(13) . . ?
C11 C12 H12A 125.5 . . ?
C13 C12 H12A 125.5 . . ?
Co1 C12 H12A 125.5 . . ?
C14 C13 C12 107.2(2) . . ?
C14 C13 Co1 70.46(12) . . ?
C12 C13 Co1 68.48(12) . . ?
C14 C13 H13A 126.4 . . ?
C12 C13 H13A 126.4 . . ?
Co1 C13 H13A 126.4 . . ?
C13 C14 C15 108.5(2) . . ?
C13 C14 Co1 70.85(13) . . ?
C15 C14 Co1 69.45(12) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Co1 C14 H14A 125.8 . . ?
C14 C15 C11 108.5(2) . . ?
C14 C15 Co1 71.14(12) . . ?
C11 C15 Co1 70.71(12) . . ?
C14 C15 H15A 125.7 . . ?
C11 C15 H15A 125.7 . . ?
Co1 C15 H15A 125.7 . . ?
C22 C21 Si1 126.58(15) . . ?
C22 C21 Co1 67.48(11) . . ?
Si1 C21 Co1 123.32(10) . . ?
C22 C21 H21A 110.9 . . ?
Si1 C21 H21A 110.9 . . ?
Co1 C21 H21A 110.9 . . ?
C21 C22 Co1 70.53(11) . . ?
C21 C22 H22A 116.6 . . ?
Co1 C22 H22A 116.6 . . ?
C21 C22 H22B 116.6 . . ?
Co1 C22 H22B 116.6 . . ?
H22A C22 H22B 113.6 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C31 N4 103.68(16) . . ?
N3 C31 Co2 128.56(14) . . ?
N4 C31 Co2 127.61(14) . . ?
C33 C32 N3 106.97(18) . . ?
C33 C32 H32A 126.5 . . ?
N3 C32 H32A 126.5 . . ?
C32 C33 N4 107.05(18) . . ?
C32 C33 H33A 126.5 . . ?
N4 C33 H33A 126.5 . . ?
N3 C34 C35 110.53(18) . . ?
N3 C34 C36 110.77(17) . . ?
C35 C34 C36 111.96(19) . . ?
N3 C34 H34A 107.8 . . ?
C35 C34 H34A 107.8 . . ?
C36 C34 H34A 107.8 . . ?
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 . . ?
N4 C37 C38 110.81(18) . . ?
N4 C37 C39 110.38(17) . . ?
C38 C37 C39 111.96(19) . . ?
N4 C37 H37A 107.8 . . ?
C38 C37 H37A 107.8 . . ?
C39 C37 H37A 107.8 . . ?
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 . . ?
C42 C41 C45 108.5(2) . . ?
C42 C41 Co2 70.61(12) . . ?
C45 C41 Co2 71.12(12) . . ?
C42 C41 H41A 125.7 . . ?
C45 C41 H41A 125.7 . . ?
Co2 C41 H41A 125.7 . . ?
C41 C42 C43 107.2(2) . . ?
C41 C42 Co2 70.10(12) . . ?
C43 C42 Co2 68.87(13) . . ?
C41 C42 H42A 126.4 . . ?
C43 C42 H42A 126.4 . . ?
Co2 C42 H42A 126.4 . . ?
C42 C43 C44 109.0(2) . . ?
C42 C43 Co2 71.55(13) . . ?
C44 C43 Co2 72.01(13) . . ?
C42 C43 H43A 125.4 . . ?
C44 C43 H43A 125.4 . . ?
Co2 C43 H43A 125.4 . . ?
C45 C44 C43 106.7(2) . . ?
C45 C44 Co2 70.45(13) . . ?
C43 C44 Co2 67.99(12) . . ?
C45 C44 H44A 126.7 . . ?
C43 C44 H44A 126.7 . . ?
Co2 C44 H44A 126.7 . . ?
C44 C45 C41 108.5(2) . . ?
C44 C45 Co2 70.74(13) . . ?
C41 C45 Co2 69.49(12) . . ?
C44 C45 H45A 125.7 . . ?
C41 C45 H45A 125.7 . . ?
Co2 C45 H45A 125.7 . . ?
C52 C51 Si2 124.26(16) . . ?
C52 C51 Co2 68.06(11) . . ?
Si2 C51 Co2 123.07(11) . . ?
C52 C51 H51A 111.6 . . ?
Si2 C51 H51A 111.6 . . ?
Co2 C51 H51A 111.6 . . ?
C51 C52 Co2 70.02(12) . . ?
C51 C52 H52A 116.6 . . ?
Co2 C52 H52A 116.6 . . ?
C51 C52 H52B 116.6 . . ?
Co2 C52 H52B 116.6 . . ?
H52A C52 H52B 113.6 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 C1 1.892(2) . ?
Co1 C22 1.980(2) . ?
Co1 C21 2.0204(19) . ?
Co1 C12 2.068(2) . ?
Co1 C15 2.082(2) . ?
Co1 C11 2.096(2) . ?
Co1 C14 2.105(2) . ?
Co1 C13 2.110(2) . ?
Co2 C31 1.893(2) . ?
Co2 C52 1.985(2) . ?
Co2 C51 2.012(2) . ?
Co2 C43 2.060(2) . ?
Co2 C41 2.088(2) . ?
Co2 C42 2.095(2) . ?
Co2 C45 2.109(2) . ?
Co2 C44 2.113(2) . ?
Si1 C21 1.847(2) . ?
Si1 C25 1.870(2) . ?
Si1 C24 1.872(2) . ?
Si1 C23 1.873(2) . ?
Si2 C51 1.841(2) . ?
Si2 C54 1.871(3) . ?
Si2 C55 1.876(3) . ?
Si2 C53 1.880(3) . ?
N1 C1 1.367(2) . ?
N1 C2 1.380(3) . ?
N1 C4 1.469(3) . ?
N2 C1 1.362(2) . ?
N2 C3 1.383(3) . ?
N2 C7 1.472(3) . ?
N3 C31 1.361(2) . ?
N3 C32 1.384(3) . ?
N3 C34 1.470(3) . ?
N4 C31 1.363(2) . ?
N4 C33 1.384(3) . ?
N4 C37 1.474(3) . ?
C2 C3 1.336(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.517(3) . ?
C4 C6 1.519(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.514(3) . ?
C7 C8 1.522(3) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.406(4) . ?
C11 C15 1.415(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.426(3) . ?
C12 H12A 1.0000 . ?
C13 C14 1.396(3) . ?
C13 H13A 1.0000 . ?
C14 C15 1.412(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
C21 C22 1.434(3) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C32 C33 1.333(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.516(3) . ?
C34 C36 1.526(3) . ?
C34 H34A 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 C38 1.518(3) . ?
C37 C39 1.519(3) . ?
C37 H37A 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 . ?
C41 C42 1.406(3) . ?
C41 C45 1.415(3) . ?
C41 H41A 1.0000 . ?
C42 C43 1.407(3) . ?
C42 H42A 1.0000 . ?
C43 C44 1.428(3) . ?
C43 H43A 1.0000 . ?
C44 C45 1.403(3) . ?
C44 H44A 1.0000 . ?
C45 H45A 1.0000 . ?
C51 C52 1.430(3) . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
