#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:30:34 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060978.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_7060978
loop_
_publ_author_name
'Li, Yonghui'
'Fan, Qingqing'
'Yang, Haiquan'
'Xie, Shangqing'
'Huang, Wei'
'Li, Xiaoyan'
'Sun, Hongjian'
'Fuhr, Olaf'
'Fenske, Dieter'
_publ_section_title
;
 Synthesis and properties of [PCP] pincer silylene cobalt(i) complexes
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19950
_journal_page_last               19956
_journal_paper_doi               10.1039/D1NJ02982G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C45 H57 Cl Co N2 O2 P3 Si'
_chemical_formula_sum            'C45 H57 Cl Co N2 O2 P3 Si'
_chemical_formula_weight         873.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-08-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2021-09-14 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1744(3)
_cell_length_b                   9.3902(2)
_cell_length_c                   46.7097(14)
_cell_measurement_reflns_used    33542
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      64.38
_cell_measurement_theta_min      3.82
_cell_volume                     4449.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            25053
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.817
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.2776
_exptl_absorpt_correction_T_min  0.1139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0620
_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)+(0.0487P)²+13.5617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8106
_reflns_number_total             10346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02982g2.cif
_cod_data_source_block           sun16
_cod_depositor_comments
'Adding full bibliography for 7060978--7060981.cif.'
_cod_database_code               7060978
_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   0.846
_shelx_estimated_absorpt_t_min   0.454
_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:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C2(H2), C27(H27), C17(H17), C12(H12), C18(H18), C8(H8), C23(H23),
 C11(H11), C19(H19), C41(H41), C37(H37), C40(H40), C3(H3), C24(H24), C9(H9),
 C6(H6), C20(H20), C10(H10), C26(H26), C4(H4), C38(H38), C25(H25), C39(H39),
 C5(H5)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.58630(5) 0.60527(5) 0.61378(2) 0.02490(13) Uani 1 1 d . . . . .
P2 P 0.77734(9) 0.50612(10) 0.61469(2) 0.02762(19) Uani 1 1 d . . . . .
P1 P 0.53659(10) 0.75968(10) 0.58045(2) 0.0282(2) Uani 1 1 d . . . . .
P3 P 0.46571(10) 0.42666(10) 0.59666(2) 0.0337(2) Uani 1 1 d . . . . .
Si1 Si 0.49424(10) 0.62797(11) 0.65417(2) 0.0281(2) Uani 1 1 d . . . . .
Cl1 Cl 0.39442(12) 0.45767(11) 0.67580(2) 0.0454(3) Uani 1 1 d . . . . .
O2 O 0.8883(3) 0.6325(3) 0.61678(6) 0.0348(6) Uani 1 1 d . . . . .
O1 O 0.5708(3) 0.9186(3) 0.59356(6) 0.0342(6) Uani 1 1 d . . . . .
N1 N 0.3792(3) 0.7711(3) 0.66613(7) 0.0317(7) Uani 1 1 d . . . . .
N2 N 0.5655(3) 0.7188(3) 0.68849(6) 0.0319(7) Uani 1 1 d . . . . .
C16 C 0.8491(4) 0.3902(4) 0.64383(8) 0.0301(7) Uani 1 1 d . . . . .
C13 C 0.6330(4) 0.9166(4) 0.62235(8) 0.0310(8) Uani 1 1 d . . . . .
H13A H 0.565577 0.931852 0.636225 0.037 Uiso 1 1 calc R U . . .
H13B H 0.697877 0.995067 0.624687 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7018(4) 0.7760(4) 0.62861(8) 0.0290(7) Uani 1 1 d . . . . .
H14 H 0.720556 0.766409 0.649852 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9854(4) 0.3826(4) 0.64941(9) 0.0371(9) Uani 1 1 d . . . . .
H21 H 1.040746 0.440459 0.638782 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6211(4) 0.7751(4) 0.54695(8) 0.0325(8) Uani 1 1 d . . . . .
C15 C 0.8315(4) 0.7727(4) 0.61458(9) 0.0314(8) Uani 1 1 d . . . . .
H15A H 0.816215 0.799671 0.594103 0.038 Uiso 1 1 calc R U . . .
H15B H 0.893338 0.842419 0.624114 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3692(4) 0.7975(4) 0.56385(8) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.2963(4) 0.9120(5) 0.57310(9) 0.0403(9) Uani 1 1 d . . . . .
H2 H 0.335037 0.975217 0.587224 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8440(4) 0.3993(4) 0.58580(8) 0.0329(8) Uani 1 1 d . . . . .
C36 C 0.4440(4) 0.9228(4) 0.70941(8) 0.0354(8) Uani 1 1 d . . . . .
C27 C 0.8162(4) 0.2542(5) 0.58339(9) 0.0405(9) Uani 1 1 d . . . . .
H27 H 0.764564 0.210094 0.596968 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7709(4) 0.3033(4) 0.65936(8) 0.0343(8) Uani 1 1 d . . . . .
H17 H 0.677661 0.307401 0.655973 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4619(4) 0.8057(4) 0.68866(8) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.6848(4) 0.6605(5) 0.53584(9) 0.0408(9) Uani 1 1 d . . . . .
H12 H 0.687058 0.572132 0.545785 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8280(5) 0.2093(5) 0.68002(9) 0.0418(10) Uani 1 1 d . . . . .
H18 H 0.773804 0.148828 0.690374 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6192(5) 0.9047(5) 0.53200(9) 0.0431(10) Uani 1 1 d . . . . .
H8 H 0.575636 0.984816 0.539303 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9247(4) 0.4599(5) 0.56659(9) 0.0440(10) Uani 1 1 d . . . . .
H23 H 0.947193 0.557942 0.568143 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7462(5) 0.6721(6) 0.51017(10) 0.0492(11) Uani 1 1 d . . . . .
H11 H 0.789692 0.592116 0.502774 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2467(4) 0.8246(5) 0.65721(9) 0.0370(9) Uani 1 1 d . . . . .
C34 C 0.1995(4) 0.7362(5) 0.63112(9) 0.0410(9) Uani 1 1 d . . . . .
H34A H 0.268802 0.732690 0.617685 0.061 Uiso 1 1 calc R U . . .
H34B H 0.120049 0.779496 0.621622 0.061 Uiso 1 1 calc R U . . .
H34C H 0.179370 0.639280 0.637236 0.061 Uiso 1 1 calc R U . . .
C19 C 0.9626(5) 0.2047(5) 0.68528(9) 0.0460(11) Uani 1 1 d . . . . .
H19 H 1.001399 0.141087 0.699327 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4880(4) 1.0586(5) 0.70351(9) 0.0395(9) Uani 1 1 d . . . . .
H41 H 0.528585 1.075461 0.686184 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3827(5) 0.8994(6) 0.73468(10) 0.0498(11) Uani 1 1 d . . . . .
H37 H 0.352409 0.806858 0.739105 0.060 Uiso 1 1 calc R U . . .
C40 C 0.4738(5) 1.1699(5) 0.72241(11) 0.0519(12) Uani 1 1 d . . . . .
H40 H 0.505742 1.262117 0.718250 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4932(5) 0.3644(5) 0.56025(10) 0.0461(11) Uani 1 1 d . . . . .
H29A H 0.467570 0.439419 0.546325 0.069 Uiso 1 1 calc R U . . .
H29B H 0.439954 0.279111 0.555819 0.069 Uiso 1 1 calc R U . . .
H29C H 0.586685 0.341585 0.559210 0.069 Uiso 1 1 calc R U . . .
C3 C 0.1686(5) 0.9341(6) 0.56193(10) 0.0512(12) Uani 1 1 d . . . . .
H3 H 0.120082 1.012001 0.568686 0.061 Uiso 1 1 calc R U . . .
C24 C 0.9731(5) 0.3763(6) 0.54479(10) 0.0534(13) Uani 1 1 d . . . . .
H24 H 1.028614 0.418014 0.531668 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6806(5) 0.9165(5) 0.50660(10) 0.0486(11) Uani 1 1 d . . . . .
H9 H 0.679632 1.004751 0.496659 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3115(5) 0.7126(5) 0.54215(10) 0.0472(11) Uani 1 1 d . . . . .
H6 H 0.360864 0.637136 0.534718 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2497(5) 0.9822(5) 0.64949(10) 0.0465(11) Uani 1 1 d . . . . .
H33A H 0.270549 1.038417 0.666939 0.070 Uiso 1 1 calc R U . . .
H33B H 0.163404 1.010925 0.640582 0.070 Uiso 1 1 calc R U . . .
H33C H 0.317232 0.998678 0.635996 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0410(4) 0.2914(5) 0.67034(10) 0.0441(10) Uani 1 1 d . . . . .
H20 H 1.133958 0.289036 0.674323 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7435(5) 0.7995(6) 0.49572(10) 0.0486(11) Uani 1 1 d . . . . .
H10 H 0.784711 0.807557 0.478227 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8626(5) 0.1734(5) 0.56155(10) 0.0463(11) Uani 1 1 d . . . . .
H26 H 0.840265 0.075398 0.559842 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6770(5) 0.7019(5) 0.71031(8) 0.0400(9) Uani 1 1 d . . . . .
C43 C 0.7623(5) 0.5817(5) 0.70024(10) 0.0499(12) Uani 1 1 d . . . . .
H43A H 0.712984 0.492056 0.700207 0.075 Uiso 1 1 calc R U . . .
H43B H 0.842311 0.573431 0.713245 0.075 Uiso 1 1 calc R U . . .
H43C H 0.786639 0.602136 0.680765 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2851(4) 0.4417(5) 0.59348(11) 0.0477(11) Uani 1 1 d . . . . .
H28A H 0.252392 0.439340 0.612660 0.072 Uiso 1 1 calc R U . . .
H28B H 0.247239 0.362135 0.582049 0.072 Uiso 1 1 calc R U . . .
H28C H 0.259370 0.531824 0.584041 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1107(5) 0.8469(6) 0.54142(12) 0.0568(14) Uani 1 1 d . . . . .
H4 H 0.021785 0.862040 0.534293 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4766(5) 0.2545(4) 0.61517(11) 0.0460(11) Uani 1 1 d . . . . .
H30A H 0.565531 0.215466 0.614355 0.069 Uiso 1 1 calc R U . . .
H30B H 0.412191 0.188478 0.605782 0.069 Uiso 1 1 calc R U . . .
H30C H 0.457768 0.267424 0.635262 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3659(5) 1.0130(7) 0.75352(11) 0.0594(14) Uani 1 1 d . . . . .
H38 H 0.322128 0.998137 0.770512 0.071 Uiso 1 1 calc R U . . .
C25 C 0.9409(5) 0.2350(6) 0.54234(10) 0.0523(12) Uani 1 1 d . . . . .
H25 H 0.972701 0.179558 0.527335 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4128(5) 1.1461(6) 0.74738(11) 0.0563(13) Uani 1 1 d . . . . .
H39 H 0.403179 1.222308 0.760432 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1827(6) 0.7358(6) 0.53106(12) 0.0598(14) Uani 1 1 d . . . . .
H5 H 0.144033 0.675471 0.516385 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6291(7) 0.6587(7) 0.73938(11) 0.0702(17) Uani 1 1 d . . . . .
H44A H 0.575566 0.735663 0.746591 0.105 Uiso 1 1 calc R U . . .
H44B H 0.705267 0.640992 0.753077 0.105 Uiso 1 1 calc R U . . .
H44C H 0.575805 0.571976 0.737056 0.105 Uiso 1 1 calc R U . . .
C45 C 0.7602(5) 0.8377(5) 0.71351(12) 0.0573(14) Uani 1 1 d . . . . .
H45A H 0.785087 0.867948 0.694593 0.086 Uiso 1 1 calc R U . . .
H45B H 0.839940 0.818786 0.726092 0.086 Uiso 1 1 calc R U . . .
H45C H 0.708883 0.913160 0.721887 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1523(5) 0.7992(7) 0.68090(11) 0.0610(15) Uani 1 1 d . . . . .
H32A H 0.152958 0.698029 0.686037 0.091 Uiso 1 1 calc R U . . .
H32B H 0.062797 0.827531 0.673887 0.091 Uiso 1 1 calc R U . . .
H32C H 0.181016 0.855967 0.697854 0.091 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 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6673 2.8829 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 '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
P2 Co1 P1 117.73(4) . . ?
P2 Co1 P3 98.92(4) . . ?
P2 Co1 Si1 118.24(4) . . ?
P1 Co1 P3 99.09(4) . . ?
P1 Co1 Si1 117.77(4) . . ?
Si1 Co1 P3 97.14(4) . . ?
C14 Co1 P2 80.85(11) . . ?
C14 Co1 P1 79.41(10) . . ?
C14 Co1 P3 178.10(11) . . ?
C14 Co1 Si1 84.60(11) . . ?
O2 P2 Co1 107.76(10) . . ?
O2 P2 C16 98.78(16) . . ?
O2 P2 C22 98.41(17) . . ?
C16 P2 Co1 125.01(13) . . ?
C16 P2 C22 94.08(16) . . ?
C22 P2 Co1 126.97(13) . . ?
O1 P1 Co1 108.13(10) . . ?
O1 P1 C7 98.36(17) . . ?
O1 P1 C1 98.25(16) . . ?
C7 P1 Co1 124.38(13) . . ?
C7 P1 C1 95.96(17) . . ?
C1 P1 Co1 125.99(13) . . ?
C29 P3 Co1 117.33(17) . . ?
C28 P3 Co1 119.88(16) . . ?
C28 P3 C29 100.0(2) . . ?
C30 P3 Co1 119.44(15) . . ?
C30 P3 C29 98.5(2) . . ?
C30 P3 C28 97.4(2) . . ?
Co1 Si1 Cl1 125.11(6) . . ?
N1 Si1 Co1 129.86(11) . . ?
N1 Si1 Cl1 93.61(11) . . ?
N1 Si1 N2 68.78(14) . . ?
N2 Si1 Co1 127.57(11) . . ?
N2 Si1 Cl1 95.66(11) . . ?
C15 O2 P2 112.9(2) . . ?
C13 O1 P1 113.7(2) . . ?
C35 N1 Si1 92.3(2) . . ?
C35 N1 C31 130.4(3) . . ?
C31 N1 Si1 137.2(3) . . ?
C35 N2 Si1 91.7(2) . . ?
C35 N2 C42 128.9(3) . . ?
C42 N2 Si1 139.0(3) . . ?
C21 C16 P2 119.9(3) . . ?
C17 C16 P2 121.5(3) . . ?
C17 C16 C21 118.5(4) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 C14 110.8(3) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
Co1 C14 H14 108.7 . . ?
C13 C14 Co1 111.6(2) . . ?
C13 C14 H14 108.7 . . ?
C13 C14 C15 109.9(3) . . ?
C15 C14 Co1 109.2(2) . . ?
C15 C14 H14 108.7 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C12 C7 P1 121.4(3) . . ?
C12 C7 C8 118.6(4) . . ?
C8 C7 P1 120.0(3) . . ?
O2 C15 C14 110.3(3) . . ?
O2 C15 H15A 109.6 . . ?
O2 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C2 C1 P1 120.8(3) . . ?
C6 C1 P1 121.4(3) . . ?
C6 C1 C2 117.8(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C27 C22 P2 120.3(3) . . ?
C23 C22 P2 121.2(3) . . ?
C23 C22 C27 118.4(4) . . ?
C41 C36 C35 119.5(4) . . ?
C41 C36 C37 119.1(4) . . ?
C37 C36 C35 121.4(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
N1 C35 C36 126.4(4) . . ?
N2 C35 N1 107.2(3) . . ?
N2 C35 C36 126.4(4) . . ?
C7 C12 H12 119.5 . . ?
C7 C12 C11 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
N1 C31 C34 105.4(3) . . ?
N1 C31 C33 111.3(4) . . ?
N1 C31 C32 110.7(3) . . ?
C34 C31 C33 110.6(3) . . ?
C34 C31 C32 108.4(4) . . ?
C33 C31 C32 110.2(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.1(4) . . ?
C40 C41 H41 119.4 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.5(5) . . ?
C39 C40 H40 120.2 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
P3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
N2 C42 C43 107.1(3) . . ?
N2 C42 C44 111.1(4) . . ?
N2 C42 C45 111.6(3) . . ?
C43 C42 C44 107.8(4) . . ?
C43 C42 C45 108.9(4) . . ?
C45 C42 C44 110.2(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P3 C28 H28A 109.5 . . ?
P3 C28 H28B 109.5 . . ?
P3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
P3 C30 H30A 109.5 . . ?
P3 C30 H30B 109.5 . . ?
P3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 P2 2.1525(10) . ?
Co1 P1 2.1583(10) . ?
Co1 P3 2.1920(11) . ?
Co1 Si1 2.1815(11) . ?
Co1 C14 2.075(4) . ?
P2 O2 1.636(3) . ?
P2 C16 1.848(4) . ?
P2 C22 1.852(4) . ?
P1 O1 1.640(3) . ?
P1 C7 1.849(4) . ?
P1 C1 1.850(4) . ?
P3 C29 1.840(5) . ?
P3 C28 1.837(5) . ?
P3 C30 1.833(4) . ?
Si1 Cl1 2.1839(14) . ?
Si1 N1 1.895(3) . ?
Si1 N2 1.908(3) . ?
O2 C15 1.437(4) . ?
O1 C13 1.441(4) . ?
N1 C35 1.335(5) . ?
N1 C31 1.468(5) . ?
N2 C35 1.334(5) . ?
N2 C42 1.474(5) . ?
C16 C21 1.393(6) . ?
C16 C17 1.384(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.519(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.387(6) . ?
C7 C12 1.379(6) . ?
C7 C8 1.402(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C1 C2 1.393(6) . ?
C1 C6 1.383(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C22 C27 1.394(6) . ?
C22 C23 1.385(6) . ?
C36 C35 1.486(5) . ?
C36 C41 1.386(6) . ?
C36 C37 1.395(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(7) . ?
C31 C34 1.521(6) . ?
C31 C33 1.524(6) . ?
C31 C32 1.540(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.369(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.381(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.359(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C20 H20 0.9500 . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.373(7) . ?
C42 C43 1.521(6) . ?
C42 C44 1.533(7) . ?
C42 C45 1.531(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.376(8) . ?
C25 H25 0.9500 . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
Co1 P2 O2 C15 -5.8(3) . . . . ?
Co1 P2 C16 C21 -151.5(3) . . . . ?
Co1 P2 C16 C17 32.3(4) . . . . ?
Co1 P2 C22 C27 -85.0(3) . . . . ?
Co1 P2 C22 C23 96.5(3) . . . . ?
Co1 P1 O1 C13 4.4(3) . . . . ?
Co1 P1 C7 C12 25.1(4) . . . . ?
Co1 P1 C7 C8 -156.0(3) . . . . ?
Co1 P1 C1 C2 97.7(3) . . . . ?
Co1 P1 C1 C6 -81.5(4) . . . . ?
Co1 Si1 N1 C35 -120.9(2) . . . . ?
Co1 Si1 N1 C31 63.2(4) . . . . ?
Co1 C14 C15 O2 -48.8(4) . . . . ?
P2 O2 C15 C14 34.5(4) . . . . ?
P2 C16 C21 C20 -177.1(3) . . . . ?
P2 C16 C17 C18 175.7(3) . . . . ?
P2 C22 C27 C26 178.5(3) . . . . ?
P2 C22 C23 C24 -179.6(3) . . . . ?
P1 O1 C13 C14 23.9(4) . . . . ?
P1 C7 C12 C11 178.7(4) . . . . ?
P1 C7 C8 C9 -179.0(4) . . . . ?
P1 C1 C2 C3 -175.8(3) . . . . ?
P1 C1 C6 C5 175.7(4) . . . . ?
Si1 N1 C35 N2 -1.3(3) . . . . ?
Si1 N1 C35 C36 176.6(4) . . . . ?
Si1 N1 C31 C34 -1.2(5) . . . . ?
Si1 N1 C31 C33 -121.2(4) . . . . ?
Si1 N1 C31 C32 115.8(4) . . . . ?
Si1 N2 C35 N1 1.3(3) . . . . ?
Si1 N2 C35 C36 -176.6(4) . . . . ?
Si1 N2 C42 C43 5.7(6) . . . . ?
Si1 N2 C42 C44 -111.9(5) . . . . ?
Si1 N2 C42 C45 124.7(4) . . . . ?
Cl1 Si1 N1 C35 95.6(2) . . . . ?
Cl1 Si1 N1 C31 -80.3(4) . . . . ?
O2 P2 C16 C21 -32.5(3) . . . . ?
O2 P2 C16 C17 151.3(3) . . . . ?
O2 P2 C22 C27 155.1(3) . . . . ?
O2 P2 C22 C23 -23.3(4) . . . . ?
O1 P1 C7 C12 143.9(3) . . . . ?
O1 P1 C7 C8 -37.2(4) . . . . ?
O1 P1 C1 C2 -21.9(4) . . . . ?
O1 P1 C1 C6 158.9(4) . . . . ?
O1 C13 C14 Co1 -43.7(4) . . . . ?
O1 C13 C14 C15 77.5(4) . . . . ?
N2 Si1 N1 C35 1.0(2) . . . . ?
N2 Si1 N1 C31 -175.0(4) . . . . ?
C16 P2 O2 C15 -137.0(3) . . . . ?
C16 P2 C22 C27 55.6(4) . . . . ?
C16 P2 C22 C23 -122.9(4) . . . . ?
C16 C21 C20 C19 1.7(7) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C13 C14 C15 O2 -171.6(3) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
C7 P1 O1 C13 -126.1(3) . . . . ?
C7 P1 C1 C2 -121.2(3) . . . . ?
C7 P1 C1 C6 59.6(4) . . . . ?
C7 C12 C11 C10 0.1(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C1 P1 O1 C13 136.6(3) . . . . ?
C1 P1 C7 C12 -116.8(4) . . . . ?
C1 P1 C7 C8 62.1(4) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C6 C5 C4 1.1(8) . . . . ?
C2 C1 C6 C5 -3.5(7) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C22 P2 O2 C15 127.5(3) . . . . ?
C22 P2 C16 C21 66.7(3) . . . . ?
C22 P2 C16 C17 -109.5(3) . . . . ?
C22 C27 C26 C25 2.1(7) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C36 C41 C40 C39 -1.1(7) . . . . ?
C36 C37 C38 C39 -1.6(8) . . . . ?
C27 C22 C23 C24 1.9(6) . . . . ?
C27 C26 C25 C24 0.0(7) . . . . ?
C17 C16 C21 C20 -0.9(6) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C35 N1 C31 C34 -175.9(4) . . . . ?
C35 N1 C31 C33 64.2(5) . . . . ?
C35 N1 C31 C32 -58.8(6) . . . . ?
C35 N2 C42 C43 176.3(4) . . . . ?
C35 N2 C42 C44 58.8(6) . . . . ?
C35 N2 C42 C45 -64.6(6) . . . . ?
C35 C36 C41 C40 -179.6(4) . . . . ?
C35 C36 C37 C38 -179.0(5) . . . . ?
C12 C7 C8 C9 -0.1(7) . . . . ?
C12 C11 C10 C9 0.3(8) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C23 C22 C27 C26 -3.0(6) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C31 N1 C35 N2 175.0(4) . . . . ?
C31 N1 C35 C36 -7.1(6) . . . . ?
C41 C36 C35 N1 -87.4(5) . . . . ?
C41 C36 C35 N2 90.1(5) . . . . ?
C41 C36 C37 C38 0.4(7) . . . . ?
C41 C40 C39 C38 -0.2(8) . . . . ?
C37 C36 C35 N1 92.0(5) . . . . ?
C37 C36 C35 N2 -90.5(6) . . . . ?
C37 C36 C41 C40 1.0(7) . . . . ?
C37 C38 C39 C40 1.6(9) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C6 C1 C2 C3 3.4(6) . . . . ?
C42 N2 C35 N1 -172.5(4) . . . . ?
C42 N2 C35 C36 9.6(7) . . . . ?
