# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0727A-1_a
_database_code_depnum_ccdc_archive 'CCDC 1954680'
loop_
_audit_author_name
_audit_author_address
'Jongho So'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        {(MeSiP2)Co}2(N2)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H78 Co2 N2 P4 Si2'
_chemical_formula_sum            'C50 H78 Co2 N2 P4 Si2'
_chemical_formula_weight         1005.06

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   11.9844(4)
_cell_length_b                   13.1181(4)
_cell_length_c                   17.6206(6)
_cell_angle_alpha                98.615(2)
_cell_angle_beta                 98.070(2)
_cell_angle_gamma                104.748(2)
_cell_volume                     2602.11(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    117939
_cell_measurement_theta_min      1.190
_cell_measurement_theta_max      36.590

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   0.6700
_exptl_transmission_factor_max   0.7472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117929
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         36.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24622
_reflns_number_gt                17883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.2320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24622
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.78110(2) 0.55577(2) 0.26573(2) 0.01484(3) Uani 1 1 d . . . . .
C1 C 0.97104(10) 0.73108(9) 0.18543(6) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.68535(8) 0.42323(8) 0.26030(5) 0.01708(17) Uani 1 1 d . . . . .
Si1 Si 0.82736(3) 0.71085(2) 0.22304(2) 0.01612(6) Uani 1 1 d . . . . .
P1 P 0.91808(3) 0.52322(2) 0.20547(2) 0.01715(5) Uani 1 1 d . . . . .
Co2 Co 0.47950(2) 0.23542(2) 0.23757(2) 0.01550(3) Uani 1 1 d . . . . .
C2 C 1.01592(10) 0.64174(9) 0.18218(7) 0.0189(2) Uani 1 1 d . . . . .
N2 N 0.61276(8) 0.34349(8) 0.24832(6) 0.01789(17) Uani 1 1 d . . . . .
Si2 Si 0.30416(3) 0.18268(3) 0.27175(2) 0.01670(6) Uani 1 1 d . . . . .
P2 P 0.74924(3) 0.65457(2) 0.36612(2) 0.01849(6) Uani 1 1 d . . . . .
P3 P 0.52129(2) 0.12113(2) 0.30739(2) 0.01823(6) Uani 1 1 d . . . . .
C3 C 1.12634(11) 0.64801(11) 0.16229(8) 0.0264(2) Uani 1 1 d . . . . .
H3 H 1.156246 0.587389 0.160444 0.032 Uiso 1 1 calc R U . . .
P4 P 0.37495(2) 0.24466(2) 0.12889(2) 0.01686(5) Uani 1 1 d . . . . .
C4 C 1.19218(11) 0.74242(11) 0.14527(8) 0.0286(3) Uani 1 1 d . . . . .
H4 H 1.267762 0.746810 0.133014 0.034 Uiso 1 1 calc R U . . .
C7 C 0.84220(9) 0.82882(9) 0.30453(7) 0.0184(2) Uani 1 1 d . . . . .
C6 C 1.03760(11) 0.82403(10) 0.16519(7) 0.0251(2) Uani 1 1 d . . . . .
H6 H 1.006939 0.883973 0.164439 0.030 Uiso 1 1 calc R U . . .
C5 C 1.14781(12) 0.83028(11) 0.14614(8) 0.0277(3) Uani 1 1 d . . . . .
H5 H 1.192399 0.894581 0.133789 0.033 Uiso 1 1 calc R U . . .
C9 C 0.80696(13) 0.87848(11) 0.43616(8) 0.0303(3) Uani 1 1 d . . . . .
H9 H 0.779002 0.857859 0.481023 0.036 Uiso 1 1 calc R U . . .
C8 C 0.80452(10) 0.79998(10) 0.37198(7) 0.0217(2) Uani 1 1 d . . . . .
C10 C 0.85037(12) 0.98634(11) 0.43383(9) 0.0316(3) Uani 1 1 d . . . . .
H10 H 0.854457 1.039777 0.477770 0.038 Uiso 1 1 calc R U . . .
C11 C 0.88788(11) 1.01620(10) 0.36720(9) 0.0271(3) Uani 1 1 d . . . . .
H11 H 0.918019 1.090086 0.365717 0.032 Uiso 1 1 calc R U . . .
C12 C 0.88137(10) 0.93818(10) 0.30274(8) 0.0225(2) Uani 1 1 d . . . . .
H12 H 0.903924 0.959514 0.256636 0.027 Uiso 1 1 calc R U . . .
C13 C 0.71566(12) 0.72801(11) 0.14170(8) 0.0261(2) Uani 1 1 d . . . . .
H13A H 0.741968 0.800217 0.130259 0.039 Uiso 1 1 calc R U . . .
H13B H 0.639471 0.718315 0.158169 0.039 Uiso 1 1 calc R U . . .
H13C H 0.707907 0.674334 0.094709 0.039 Uiso 1 1 calc R U . . .
C14 C 1.02214(11) 0.46215(11) 0.25787(8) 0.0258(2) Uani 1 1 d . . . . .
H14 H 1.077275 0.448404 0.222506 0.031 Uiso 1 1 calc R U . . .
C15 C 1.09560(14) 0.53884(14) 0.33212(9) 0.0374(3) Uani 1 1 d . . . . .
H15A H 1.155794 0.508130 0.354998 0.056 Uiso 1 1 calc R U . . .
H15B H 1.044662 0.549634 0.369692 0.056 Uiso 1 1 calc R U . . .
H15C H 1.133488 0.608006 0.319324 0.056 Uiso 1 1 calc R U . . .
C16 C 0.95769(14) 0.35402(12) 0.27502(10) 0.0361(3) Uani 1 1 d . . . . .
H16A H 1.014560 0.323119 0.301876 0.054 Uiso 1 1 calc R U . . .
H16B H 0.916172 0.305078 0.225833 0.054 Uiso 1 1 calc R U . . .
H16C H 0.901012 0.364526 0.308333 0.054 Uiso 1 1 calc R U . . .
C17 C 0.86419(11) 0.42789(10) 0.10913(7) 0.0229(2) Uani 1 1 d . . . . .
H17 H 0.807861 0.362345 0.118457 0.028 Uiso 1 1 calc R U . . .
C18 C 0.79418(12) 0.47701(11) 0.05270(8) 0.0279(3) Uani 1 1 d . . . . .
H18A H 0.759721 0.424563 0.003951 0.042 Uiso 1 1 calc R U . . .
H18B H 0.846553 0.541399 0.041549 0.042 Uiso 1 1 calc R U . . .
H18C H 0.731439 0.496525 0.076448 0.042 Uiso 1 1 calc R U . . .
C19 C 0.95805(13) 0.39008(12) 0.07138(8) 0.0327(3) Uani 1 1 d . . . . .
H19A H 0.920524 0.338418 0.022670 0.049 Uiso 1 1 calc R U . . .
H19B H 0.999390 0.355679 0.107269 0.049 Uiso 1 1 calc R U . . .
H19C H 1.014256 0.451971 0.060062 0.049 Uiso 1 1 calc R U . . .
C20 C 0.82115(13) 0.63387(11) 0.46136(7) 0.0290(3) Uani 1 1 d . . . . .
H20 H 0.778481 0.656956 0.502653 0.035 Uiso 1 1 calc R U . . .
C21 C 0.95047(14) 0.70040(14) 0.48456(9) 0.0396(3) Uani 1 1 d . . . . .
H21A H 0.987403 0.680227 0.531076 0.059 Uiso 1 1 calc R U . . .
H21B H 0.955105 0.776973 0.495976 0.059 Uiso 1 1 calc R U . . .
H21C H 0.991449 0.686474 0.441456 0.059 Uiso 1 1 calc R U . . .
C22 C 0.81210(15) 0.51433(13) 0.45789(9) 0.0383(3) Uani 1 1 d . . . . .
H22A H 0.846592 0.503998 0.508989 0.057 Uiso 1 1 calc R U . . .
H22B H 0.854590 0.490380 0.418296 0.057 Uiso 1 1 calc R U . . .
H22C H 0.729338 0.472313 0.444189 0.057 Uiso 1 1 calc R U . . .
C23 C 0.59700(11) 0.64836(11) 0.38219(8) 0.0275(3) Uani 1 1 d . . . . .
H23 H 0.603684 0.702763 0.430110 0.033 Uiso 1 1 calc R U . . .
C24 C 0.53069(13) 0.68117(13) 0.31357(10) 0.0369(3) Uani 1 1 d . . . . .
H24A H 0.451051 0.678672 0.322103 0.055 Uiso 1 1 calc R U . . .
H24B H 0.526457 0.631530 0.265106 0.055 Uiso 1 1 calc R U . . .
H24C H 0.572073 0.754348 0.309536 0.055 Uiso 1 1 calc R U . . .
C25 C 0.52980(13) 0.53924(12) 0.39595(9) 0.0355(3) Uani 1 1 d . . . . .
H25A H 0.449976 0.540197 0.401917 0.053 Uiso 1 1 calc R U . . .
H25B H 0.570167 0.524111 0.443506 0.053 Uiso 1 1 calc R U . . .
H25C H 0.526111 0.483333 0.351272 0.053 Uiso 1 1 calc R U . . .
C26 C 0.28946(10) 0.05743(10) 0.31584(7) 0.0200(2) Uani 1 1 d . . . . .
C27 C 0.39410(10) 0.02866(10) 0.33070(7) 0.0215(2) Uani 1 1 d . . . . .
C28 C 0.39700(12) -0.06164(12) 0.36401(9) 0.0316(3) Uani 1 1 d . . . . .
H28 H 0.468830 -0.079333 0.375450 0.038 Uiso 1 1 calc R U . . .
C29 C 0.29488(14) -0.12481(12) 0.38014(9) 0.0361(3) Uani 1 1 d . . . . .
H29 H 0.296143 -0.187355 0.400929 0.043 Uiso 1 1 calc R U . . .
C30 C 0.19059(12) -0.09700(13) 0.36602(8) 0.0335(3) Uani 1 1 d . . . . .
H30 H 0.120638 -0.140528 0.377091 0.040 Uiso 1 1 calc R U . . .
C31 C 0.18864(11) -0.00579(12) 0.33581(8) 0.0284(3) Uani 1 1 d . . . . .
H31 H 0.117728 0.014348 0.328457 0.034 Uiso 1 1 calc R U . . .
C32 C 0.17975(9) 0.15558(9) 0.18519(6) 0.01692(19) Uani 1 1 d . . . . .
C33 C 0.21660(9) 0.18132(9) 0.11648(7) 0.01806(19) Uani 1 1 d . . . . .
C34 C 0.13477(11) 0.16813(10) 0.04818(7) 0.0234(2) Uani 1 1 d . . . . .
H34 H 0.160763 0.186440 0.002193 0.028 Uiso 1 1 calc R U . . .
C35 C 0.01569(11) 0.12831(10) 0.04770(7) 0.0248(2) Uani 1 1 d . . . . .
H35 H -0.039772 0.116933 0.000913 0.030 Uiso 1 1 calc R U . . .
C36 C -0.02226(10) 0.10513(10) 0.11573(8) 0.0243(2) Uani 1 1 d . . . . .
H36 H -0.103879 0.079200 0.115657 0.029 Uiso 1 1 calc R U . . .
C37 C 0.05859(10) 0.11970(10) 0.18384(7) 0.0211(2) Uani 1 1 d . . . . .
H37 H 0.031474 0.105150 0.230313 0.025 Uiso 1 1 calc R U . . .
C38 C 0.27173(11) 0.28477(12) 0.34740(8) 0.0280(3) Uani 1 1 d . . . . .
H38A H 0.196827 0.252854 0.362466 0.042 Uiso 1 1 calc R U . . .
H38B H 0.266926 0.348107 0.325303 0.042 Uiso 1 1 calc R U . . .
H38C H 0.334686 0.306084 0.393531 0.042 Uiso 1 1 calc R U . . .
C39 C 0.59971(11) 0.02954(11) 0.26067(8) 0.0242(2) Uani 1 1 d . . . . .
H39 H 0.637579 -0.001371 0.302388 0.029 Uiso 1 1 calc R U . . .
C40 C 0.51394(14) -0.06351(13) 0.20015(9) 0.0374(3) Uani 1 1 d . . . . .
H40A H 0.557128 -0.110451 0.176955 0.056 Uiso 1 1 calc R U . . .
H40B H 0.474773 -0.034853 0.159112 0.056 Uiso 1 1 calc R U . . .
H40C H 0.455041 -0.104746 0.225658 0.056 Uiso 1 1 calc R U . . .
C41 C 0.69595(13) 0.09032(13) 0.22220(9) 0.0357(3) Uani 1 1 d . . . . .
H41A H 0.736916 0.040754 0.199737 0.054 Uiso 1 1 calc R U . . .
H41B H 0.752037 0.148304 0.261462 0.054 Uiso 1 1 calc R U . . .
H41C H 0.660583 0.120840 0.180761 0.054 Uiso 1 1 calc R U . . .
C42 C 0.60955(11) 0.17074(11) 0.40876(7) 0.0242(2) Uani 1 1 d . . . . .
H42 H 0.611280 0.106943 0.433170 0.029 Uiso 1 1 calc R U . . .
C43 C 0.54804(13) 0.23909(13) 0.45664(8) 0.0328(3) Uani 1 1 d . . . . .
H43A H 0.593987 0.265865 0.509738 0.049 Uiso 1 1 calc R U . . .
H43B H 0.469488 0.195171 0.458847 0.049 Uiso 1 1 calc R U . . .
H43C H 0.541253 0.299974 0.431987 0.049 Uiso 1 1 calc R U . . .
C44 C 0.73592(11) 0.23413(12) 0.41068(9) 0.0309(3) Uani 1 1 d . . . . .
H44A H 0.775127 0.264927 0.464968 0.046 Uiso 1 1 calc R U . . .
H44B H 0.736316 0.292063 0.381387 0.046 Uiso 1 1 calc R U . . .
H44C H 0.777590 0.186160 0.386920 0.046 Uiso 1 1 calc R U . . .
C45 C 0.41435(11) 0.18277(11) 0.03755(7) 0.0236(2) Uani 1 1 d . . . . .
H45 H 0.380572 0.212427 -0.006500 0.028 Uiso 1 1 calc R U . . .
C46 C 0.36212(14) 0.06073(12) 0.01863(9) 0.0359(3) Uani 1 1 d . . . . .
H46A H 0.385601 0.030984 -0.029014 0.054 Uiso 1 1 calc R U . . .
H46B H 0.276262 0.043084 0.010669 0.054 Uiso 1 1 calc R U . . .
H46C H 0.391007 0.029881 0.062115 0.054 Uiso 1 1 calc R U . . .
C47 C 0.54757(12) 0.21102(14) 0.04218(9) 0.0351(3) Uani 1 1 d . . . . .
H47A H 0.564701 0.185088 -0.008797 0.053 Uiso 1 1 calc R U . . .
H47B H 0.582068 0.176887 0.081588 0.053 Uiso 1 1 calc R U . . .
H47C H 0.581177 0.289143 0.056702 0.053 Uiso 1 1 calc R U . . .
C48 C 0.36485(11) 0.37829(10) 0.10769(7) 0.0232(2) Uani 1 1 d . . . . .
H48 H 0.305934 0.364503 0.058454 0.028 Uiso 1 1 calc R U . . .
C49 C 0.31788(13) 0.43406(12) 0.17352(9) 0.0331(3) Uani 1 1 d . . . . .
H49A H 0.315051 0.505220 0.164169 0.050 Uiso 1 1 calc R U . . .
H49B H 0.369780 0.441832 0.223523 0.050 Uiso 1 1 calc R U . . .
H49C H 0.238700 0.390880 0.175083 0.050 Uiso 1 1 calc R U . . .
C50 C 0.47977(12) 0.45087(12) 0.09567(9) 0.0324(3) Uani 1 1 d . . . . .
H50A H 0.468659 0.520261 0.087746 0.049 Uiso 1 1 calc R U . . .
H50B H 0.503812 0.416969 0.049681 0.049 Uiso 1 1 calc R U . . .
H50C H 0.540730 0.462053 0.141863 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.8034(10) . ?
Co1 P2 2.1701(3) . ?
Co1 P1 2.1713(3) . ?
Co1 Si1 2.2391(4) . ?
C1 C6 1.4019(17) . ?
C1 C2 1.4055(16) . ?
C1 Si1 1.9013(12) . ?
N1 N2 1.1466(13) . ?
Si1 C13 1.8995(12) . ?
Si1 C7 1.9002(12) . ?
P1 C2 1.8328(12) . ?
P1 C14 1.8591(12) . ?
P1 C17 1.8729(12) . ?
Co2 N2 1.8106(10) . ?
Co2 P4 2.1737(3) . ?
Co2 P3 2.1849(3) . ?
Co2 Si2 2.2354(3) . ?
C2 C3 1.4015(16) . ?
Si2 C38 1.8966(13) . ?
Si2 C32 1.8987(11) . ?
Si2 C26 1.8995(12) . ?
P2 C8 1.8348(12) . ?
P2 C20 1.8659(13) . ?
P2 C23 1.8688(13) . ?
P3 C27 1.8297(12) . ?
P3 C39 1.8709(12) . ?
P3 C42 1.8719(12) . ?
C3 C4 1.3880(19) . ?
C3 H3 0.9500 . ?
P4 C33 1.8346(11) . ?
P4 C45 1.8681(12) . ?
P4 C48 1.8757(12) . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C7 C12 1.3980(16) . ?
C7 C8 1.3992(17) . ?
C6 C5 1.3933(18) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.387(2) . ?
C9 C8 1.4025(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3892(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.526(2) . ?
C14 C16 1.528(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5299(18) . ?
C17 C19 1.5327(17) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.535(2) . ?
C20 C22 1.535(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.526(2) . ?
C23 C24 1.529(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.4007(16) . ?
C26 C31 1.4028(17) . ?
C27 C28 1.4044(17) . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.4034(15) . ?
C32 C33 1.4040(16) . ?
C33 C34 1.3999(16) . ?
C34 C35 1.3876(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.3887(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.3879(17) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.5293(19) . ?
C39 C40 1.532(2) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.5240(18) . ?
C42 C43 1.5308(19) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.529(2) . ?
C45 C47 1.5318(18) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.5241(18) . ?
C48 C49 1.5285(19) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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
N1 Co1 P2 105.04(3) . . ?
N1 Co1 P1 102.83(3) . . ?
P2 Co1 P1 143.479(13) . . ?
N1 Co1 Si1 151.31(3) . . ?
P2 Co1 Si1 83.642(13) . . ?
P1 Co1 Si1 83.129(12) . . ?
C6 C1 C2 118.07(11) . . ?
C6 C1 Si1 127.99(9) . . ?
C2 C1 Si1 113.85(8) . . ?
N2 N1 Co1 169.17(9) . . ?
C13 Si1 C7 103.48(5) . . ?
C13 Si1 C1 106.12(6) . . ?
C7 Si1 C1 108.71(5) . . ?
C13 Si1 Co1 116.35(4) . . ?
C7 Si1 Co1 110.64(4) . . ?
C1 Si1 Co1 111.05(4) . . ?
C2 P1 C14 102.91(6) . . ?
C2 P1 C17 103.74(5) . . ?
C14 P1 C17 102.53(6) . . ?
C2 P1 Co1 114.73(4) . . ?
C14 P1 Co1 116.23(4) . . ?
C17 P1 Co1 114.96(4) . . ?
N2 Co2 P4 103.56(3) . . ?
N2 Co2 P3 107.23(3) . . ?
P4 Co2 P3 142.346(14) . . ?
N2 Co2 Si2 146.39(3) . . ?
P4 Co2 Si2 83.245(12) . . ?
P3 Co2 Si2 83.001(12) . . ?
C3 C2 C1 120.35(11) . . ?
C3 C2 P1 125.61(9) . . ?
C1 C2 P1 114.03(8) . . ?
N1 N2 Co2 167.68(9) . . ?
C38 Si2 C32 104.21(5) . . ?
C38 Si2 C26 105.31(6) . . ?
C32 Si2 C26 109.22(5) . . ?
C38 Si2 Co2 114.89(4) . . ?
C32 Si2 Co2 111.53(4) . . ?
C26 Si2 Co2 111.23(4) . . ?
C8 P2 C20 103.35(6) . . ?
C8 P2 C23 98.63(6) . . ?
C20 P2 C23 102.52(6) . . ?
C8 P2 Co1 115.02(4) . . ?
C20 P2 Co1 113.26(5) . . ?
C23 P2 Co1 121.53(4) . . ?
C27 P3 C39 103.43(6) . . ?
C27 P3 C42 98.11(6) . . ?
C39 P3 C42 103.24(6) . . ?
C27 P3 Co2 114.91(4) . . ?
C39 P3 Co2 114.63(4) . . ?
C42 P3 Co2 120.00(4) . . ?
C4 C3 C2 120.27(12) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C33 P4 C45 103.55(5) . . ?
C33 P4 C48 96.95(5) . . ?
C45 P4 C48 102.20(6) . . ?
C33 P4 Co2 115.33(4) . . ?
C45 P4 Co2 115.67(4) . . ?
C48 P4 Co2 120.24(4) . . ?
C5 C4 C3 120.09(12) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C12 C7 C8 118.05(11) . . ?
C12 C7 Si1 127.39(9) . . ?
C8 C7 Si1 114.51(8) . . ?
C5 C6 C1 121.35(12) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C4 C5 C6 119.79(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C10 C9 C8 119.68(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C7 C8 C9 120.98(12) . . ?
C7 C8 P2 114.21(8) . . ?
C9 C8 P2 124.78(10) . . ?
C9 C10 C11 119.96(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.10(12) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.14(12) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 111.61(12) . . ?
C15 C14 P1 111.38(9) . . ?
C16 C14 P1 111.13(9) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
P1 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.56(11) . . ?
C18 C17 P1 109.37(8) . . ?
C19 C17 P1 115.96(9) . . ?
C18 C17 H17 106.8 . . ?
C19 C17 H17 106.8 . . ?
P1 C17 H17 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 109.72(13) . . ?
C21 C20 P2 112.22(10) . . ?
C22 C20 P2 110.24(9) . . ?
C21 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
P2 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.50(12) . . ?
C25 C23 P2 113.36(10) . . ?
C24 C23 P2 109.30(9) . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
P2 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.13(11) . . ?
C27 C26 Si2 114.15(8) . . ?
C31 C26 Si2 127.71(9) . . ?
C26 C27 C28 120.59(11) . . ?
C26 C27 P3 114.21(9) . . ?
C28 C27 P3 125.15(9) . . ?
C29 C28 C27 119.81(13) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.20(13) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.96(13) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 121.21(12) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C37 C32 C33 117.94(10) . . ?
C37 C32 Si2 127.81(9) . . ?
C33 C32 Si2 114.14(8) . . ?
C34 C33 C32 120.81(10) . . ?
C34 C33 P4 124.93(9) . . ?
C32 C33 P4 113.96(8) . . ?
C35 C34 C33 119.96(11) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.88(11) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.25(11) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 121.08(11) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 109.72(12) . . ?
C41 C39 P3 111.43(9) . . ?
C40 C39 P3 111.18(9) . . ?
C41 C39 H39 108.1 . . ?
C40 C39 H39 108.1 . . ?
P3 C39 H39 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 110.52(12) . . ?
C44 C42 P3 113.07(9) . . ?
C43 C42 P3 108.92(8) . . ?
C44 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
P3 C42 H42 108.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 109.72(11) . . ?
C46 C45 P4 111.74(9) . . ?
C47 C45 P4 111.78(9) . . ?
C46 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
P4 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 110.81(12) . . ?
C50 C48 P4 114.24(9) . . ?
C49 C48 P4 108.67(9) . . ?
C50 C48 H48 107.6 . . ?
C49 C48 H48 107.6 . . ?
P4 C48 H48 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.084



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0849A-1_a
_database_code_depnum_ccdc_archive 'CCDC 1954682'
loop_
_audit_author_name
_audit_author_address
'Jongho So'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (MeSiP2)Co(CNtBu)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H57 Co N2 P2 Si'
_chemical_formula_sum            'C35 H57 Co N2 P2 Si'
_chemical_formula_weight         654.78

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'
P P 0.1023 0.0942 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   10.618(2)
_cell_length_b                   19.666(4)
_cell_length_c                   18.290(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.87
_cell_angle_gamma                90
_cell_volume                     3654.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    43643
_cell_measurement_theta_min      2.256
_cell_measurement_theta_max      26.441

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   0.6503
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43643
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7500
_reflns_number_gt                5915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+1.1553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7500
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33664(3) 0.34767(2) 0.25958(2) 0.01788(9) Uani 1 1 d . . . . .
P1 P 0.45145(6) 0.30176(3) 0.36703(3) 0.02098(14) Uani 1 1 d . . . . .
Si1 Si 0.48533(6) 0.29825(3) 0.20973(3) 0.01994(14) Uani 1 1 d . . . . .
N1 N 0.11934(19) 0.40547(10) 0.31481(12) 0.0273(4) Uani 1 1 d . . . . .
C1 C 0.6165(2) 0.25344(10) 0.28807(12) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.1452(2) 0.24963(11) 0.16583(12) 0.0341(5) Uani 1 1 d . . . . .
C2 C 0.5981(2) 0.25527(11) 0.36063(13) 0.0253(5) Uani 1 1 d . . . . .
P2 P 0.37286(6) 0.43800(3) 0.19926(3) 0.02117(14) Uani 1 1 d . . . . .
C3 C 0.6826(3) 0.21910(14) 0.42050(15) 0.0365(6) Uani 1 1 d . . . . .
H3 H 0.669560 0.220251 0.469723 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7855(3) 0.18144(14) 0.40895(16) 0.0382(6) Uani 1 1 d . . . . .
H4 H 0.842363 0.156659 0.450002 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8051(2) 0.18007(12) 0.33727(15) 0.0323(6) Uani 1 1 d . . . . .
H5 H 0.876362 0.154934 0.329273 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7214(2) 0.21507(11) 0.27786(14) 0.0277(5) Uani 1 1 d . . . . .
H6 H 0.734868 0.213280 0.228761 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5636(2) 0.36427(11) 0.16088(12) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.5476(3) 0.48032(12) 0.11365(14) 0.0316(6) Uani 1 1 d . . . . .
H9 H 0.507320 0.523876 0.108717 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5075(2) 0.42926(11) 0.15522(13) 0.0249(5) Uani 1 1 d . . . . .
C10 C 0.6456(3) 0.46758(13) 0.07979(14) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.674088 0.502722 0.052661 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7023(3) 0.40414(13) 0.08517(15) 0.0367(6) Uani 1 1 d . . . . .
H11 H 0.769611 0.395469 0.061727 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6609(3) 0.35300(13) 0.12482(15) 0.0338(6) Uani 1 1 d . . . . .
H12 H 0.699605 0.309182 0.127543 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4343(2) 0.23012(12) 0.13365(13) 0.0279(5) Uani 1 1 d . . . . .
H13A H 0.511596 0.214521 0.119411 0.042 Uiso 1 1 calc R U . . .
H13B H 0.369335 0.248855 0.088589 0.042 Uiso 1 1 calc R U . . .
H13C H 0.395417 0.191724 0.153585 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5225(2) 0.35024(12) 0.45809(13) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.556011 0.316255 0.499890 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6389(3) 0.39352(15) 0.45348(16) 0.0447(7) Uani 1 1 d . . . . .
H15A H 0.681358 0.413584 0.503637 0.067 Uiso 1 1 calc R U . . .
H15B H 0.607873 0.429845 0.415863 0.067 Uiso 1 1 calc R U . . .
H15C H 0.702352 0.364990 0.437965 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4220(3) 0.39477(13) 0.48039(14) 0.0374(6) Uani 1 1 d . . . . .
H16A H 0.466153 0.421184 0.526069 0.056 Uiso 1 1 calc R U . . .
H16B H 0.354164 0.365948 0.491138 0.056 Uiso 1 1 calc R U . . .
H16C H 0.380966 0.425813 0.438287 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3667(2) 0.22990(12) 0.40208(14) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.419976 0.218255 0.455287 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3600(3) 0.16653(12) 0.35180(17) 0.0387(7) Uani 1 1 d . . . . .
H18A H 0.308795 0.130993 0.367726 0.058 Uiso 1 1 calc R U . . .
H18B H 0.449256 0.149851 0.357401 0.058 Uiso 1 1 calc R U . . .
H18C H 0.317616 0.178367 0.298238 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2282(3) 0.24769(13) 0.40373(16) 0.0362(6) Uani 1 1 d . . . . .
H19A H 0.190062 0.208892 0.423381 0.054 Uiso 1 1 calc R U . . .
H19B H 0.173783 0.258524 0.351889 0.054 Uiso 1 1 calc R U . . .
H19C H 0.231610 0.287146 0.436979 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4091(2) 0.52439(11) 0.24509(13) 0.0277(5) Uani 1 1 d . . . . .
H20 H 0.386126 0.559406 0.203684 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5558(3) 0.53129(13) 0.28733(16) 0.0406(7) Uani 1 1 d . . . . .
H21A H 0.569836 0.571504 0.320364 0.061 Uiso 1 1 calc R U . . .
H21B H 0.605593 0.536125 0.250137 0.061 Uiso 1 1 calc R U . . .
H21C H 0.585829 0.490657 0.318538 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3285(3) 0.53889(12) 0.30013(15) 0.0383(6) Uani 1 1 d . . . . .
H22A H 0.348310 0.584792 0.321171 0.057 Uiso 1 1 calc R U . . .
H22B H 0.350809 0.505631 0.341824 0.057 Uiso 1 1 calc R U . . .
H22C H 0.234525 0.535539 0.272746 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2381(2) 0.45977(12) 0.10983(13) 0.0299(6) Uani 1 1 d . . . . .
H23 H 0.265169 0.501882 0.087672 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2208(3) 0.40288(13) 0.05022(14) 0.0349(6) Uani 1 1 d . . . . .
H24A H 0.152127 0.415818 0.003681 0.052 Uiso 1 1 calc R U . . .
H24B H 0.195164 0.360756 0.070760 0.052 Uiso 1 1 calc R U . . .
H24C H 0.303910 0.395746 0.038186 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1068(3) 0.47415(16) 0.12503(15) 0.0436(7) Uani 1 1 d . . . . .
H25A H 0.039898 0.483972 0.076636 0.065 Uiso 1 1 calc R U . . .
H25B H 0.116171 0.513408 0.159195 0.065 Uiso 1 1 calc R U . . .
H25C H 0.079975 0.434299 0.149024 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2089(2) 0.38547(11) 0.29576(12) 0.0227(5) Uani 1 1 d . . . . .
C27 C 0.0023(2) 0.42516(13) 0.33465(15) 0.0319(6) Uani 1 1 d . . . . .
C28 C 0.0460(3) 0.45979(16) 0.41207(16) 0.0527(8) Uani 1 1 d . . . . .
H28A H -0.031398 0.475536 0.426110 0.079 Uiso 1 1 calc R U . . .
H28B H 0.102210 0.498750 0.409593 0.079 Uiso 1 1 calc R U . . .
H28C H 0.095561 0.427459 0.450503 0.079 Uiso 1 1 calc R U . . .
C29 C -0.0752(3) 0.47475(17) 0.27421(18) 0.0512(8) Uani 1 1 d . . . . .
H29A H -0.153901 0.489742 0.287413 0.077 Uiso 1 1 calc R U . . .
H29B H -0.101479 0.452160 0.224309 0.077 Uiso 1 1 calc R U . . .
H29C H -0.020101 0.514232 0.272049 0.077 Uiso 1 1 calc R U . . .
C30 C -0.0773(3) 0.36171(17) 0.3363(3) 0.0687(11) Uani 1 1 d . . . . .
H30A H -0.160555 0.374279 0.345796 0.103 Uiso 1 1 calc R U . . .
H30B H -0.027484 0.331557 0.377197 0.103 Uiso 1 1 calc R U . . .
H30C H -0.095561 0.338170 0.287143 0.103 Uiso 1 1 calc R U . . .
C31 C 0.2222(2) 0.28787(11) 0.20240(13) 0.0232(5) Uani 1 1 d . . . . .
C32 C 0.0453(3) 0.20080(13) 0.13175(15) 0.0343(6) Uani 1 1 d . . . . .
C33A C -0.0487(6) 0.2319(3) 0.0642(4) 0.083(3) Uani 0.678(9) 1 d . . P A 1
H33A H -0.122652 0.200756 0.043783 0.125 Uiso 0.678(9) 1 calc R U P A 1
H33B H -0.004365 0.240685 0.025059 0.125 Uiso 0.678(9) 1 calc R U P A 1
H33C H -0.081427 0.274760 0.079012 0.125 Uiso 0.678(9) 1 calc R U P A 1
C34A C -0.0141(7) 0.1775(3) 0.1915(4) 0.0613(19) Uani 0.678(9) 1 d . . P A 1
H34A H -0.086363 0.145931 0.168925 0.092 Uiso 0.678(9) 1 calc R U P A 1
H34B H -0.048090 0.216782 0.212798 0.092 Uiso 0.678(9) 1 calc R U P A 1
H34C H 0.052881 0.154370 0.232259 0.092 Uiso 0.678(9) 1 calc R U P A 1
C35A C 0.1186(5) 0.1390(2) 0.1067(3) 0.0458(15) Uani 0.678(9) 1 d . . P A 1
H35A H 0.157753 0.153985 0.067082 0.069 Uiso 0.678(9) 1 calc R U P A 1
H35B H 0.055383 0.102404 0.086515 0.069 Uiso 0.678(9) 1 calc R U P A 1
H35C H 0.187940 0.122286 0.150993 0.069 Uiso 0.678(9) 1 calc R U P A 1
C33B C -0.0933(9) 0.2412(6) 0.1221(7) 0.060(4) Uani 0.322(9) 1 d . . P A 2
H33D H -0.167263 0.210700 0.099036 0.090 Uiso 0.322(9) 1 calc R U P A 2
H33E H -0.097703 0.280867 0.089064 0.090 Uiso 0.322(9) 1 calc R U P A 2
H33F H -0.098085 0.256065 0.172336 0.090 Uiso 0.322(9) 1 calc R U P A 2
C34B C 0.0499(13) 0.1787(11) 0.0578(9) 0.109(9) Uani 0.322(9) 1 d . . P A 2
H34D H -0.019683 0.145167 0.037415 0.163 Uiso 0.322(9) 1 calc R U P A 2
H34E H 0.135814 0.158030 0.062188 0.163 Uiso 0.322(9) 1 calc R U P A 2
H34F H 0.036853 0.217838 0.023195 0.163 Uiso 0.322(9) 1 calc R U P A 2
C35B C 0.0412(19) 0.1456(8) 0.1857(11) 0.098(7) Uani 0.322(9) 1 d . . P A 2
H35D H 0.015941 0.102968 0.157388 0.147 Uiso 0.322(9) 1 calc R U P A 2
H35E H -0.023350 0.156722 0.212727 0.147 Uiso 0.322(9) 1 calc R U P A 2
H35F H 0.128325 0.140326 0.222634 0.147 Uiso 0.322(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C31 1.793(2) . ?
Co1 C26 1.830(2) . ?
Co1 P2 2.1832(7) . ?
Co1 P1 2.1846(7) . ?
Co1 Si1 2.2591(7) . ?
P1 C2 1.839(2) . ?
P1 C14 1.877(2) . ?
P1 C17 1.885(2) . ?
Si1 C13 1.894(2) . ?
Si1 C7 1.899(2) . ?
Si1 C1 1.900(2) . ?
N1 C26 1.172(3) . ?
N1 C27 1.445(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.402(3) . ?
N2 C31 1.168(3) . ?
N2 C32 1.432(3) . ?
C2 C3 1.393(3) . ?
P2 C8 1.841(2) . ?
P2 C23 1.883(2) . ?
P2 C20 1.884(2) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(3) . ?
C7 C8 1.401(3) . ?
C9 C10 1.379(4) . ?
C9 C8 1.399(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(4) . ?
C14 C16 1.525(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.520(4) . ?
C17 C18 1.538(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.526(4) . ?
C20 C21 1.530(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.526(4) . ?
C23 C24 1.535(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C30 1.513(4) . ?
C27 C28 1.518(4) . ?
C27 C29 1.524(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C34B 1.435(12) . ?
C32 C35B 1.476(15) . ?
C32 C33A 1.476(6) . ?
C32 C34A 1.484(6) . ?
C32 C35A 1.581(5) . ?
C32 C33B 1.636(11) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?

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
C31 Co1 C26 91.68(10) . . ?
C31 Co1 P2 115.33(7) . . ?
C26 Co1 P2 96.31(7) . . ?
C31 Co1 P1 111.12(7) . . ?
C26 Co1 P1 96.95(7) . . ?
P2 Co1 P1 131.05(3) . . ?
C31 Co1 Si1 85.25(8) . . ?
C26 Co1 Si1 176.81(7) . . ?
P2 Co1 Si1 84.25(3) . . ?
P1 Co1 Si1 84.98(3) . . ?
C2 P1 C14 100.34(11) . . ?
C2 P1 C17 98.38(11) . . ?
C14 P1 C17 100.81(11) . . ?
C2 P1 Co1 114.20(8) . . ?
C14 P1 Co1 124.33(8) . . ?
C17 P1 Co1 114.76(8) . . ?
C13 Si1 C7 102.07(10) . . ?
C13 Si1 C1 102.52(10) . . ?
C7 Si1 C1 110.31(10) . . ?
C13 Si1 Co1 121.08(8) . . ?
C7 Si1 Co1 110.38(8) . . ?
C1 Si1 Co1 109.89(7) . . ?
C26 N1 C27 174.9(2) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 Si1 115.52(17) . . ?
C6 C1 Si1 125.87(17) . . ?
C31 N2 C32 171.0(3) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 P1 124.61(19) . . ?
C1 C2 P1 115.31(16) . . ?
C8 P2 C23 97.56(11) . . ?
C8 P2 C20 101.20(11) . . ?
C23 P2 C20 100.78(11) . . ?
C8 P2 Co1 114.71(7) . . ?
C23 P2 Co1 115.03(8) . . ?
C20 P2 Co1 123.51(8) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C12 C7 C8 117.8(2) . . ?
C12 C7 Si1 126.79(18) . . ?
C8 C7 Si1 115.09(17) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 P2 124.65(19) . . ?
C7 C8 P2 114.83(17) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 109.6(2) . . ?
C15 C14 P1 110.99(17) . . ?
C16 C14 P1 113.39(17) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
P1 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 108.8(2) . . ?
C19 C17 P1 113.21(16) . . ?
C18 C17 P1 110.35(17) . . ?
C19 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
P1 C17 H17 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.5(2) . . ?
C22 C20 P2 112.36(16) . . ?
C21 C20 P2 110.56(16) . . ?
C22 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
P2 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 109.7(2) . . ?
C25 C23 P2 112.82(17) . . ?
C24 C23 P2 110.83(17) . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
P2 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 Co1 173.9(2) . . ?
N1 C27 C30 108.1(2) . . ?
N1 C27 C28 107.6(2) . . ?
C30 C27 C28 111.9(3) . . ?
N1 C27 C29 108.2(2) . . ?
C30 C27 C29 110.8(3) . . ?
C28 C27 C29 110.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 Co1 178.3(2) . . ?
N2 C32 C34B 112.9(6) . . ?
N2 C32 C35B 111.4(7) . . ?
C34B C32 C35B 115.0(12) . . ?
N2 C32 C33A 108.8(3) . . ?
N2 C32 C34A 107.8(3) . . ?
C33A C32 C34A 114.5(5) . . ?
N2 C32 C35A 106.1(3) . . ?
C33A C32 C35A 110.2(4) . . ?
C34A C32 C35A 109.0(3) . . ?
N2 C32 C33B 104.5(4) . . ?
C34B C32 C33B 108.7(8) . . ?
C35B C32 C33B 103.2(9) . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C34A H34A 109.5 . . ?
C32 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32 C35A H35A 109.5 . . ?
C32 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32 C34B H34D 109.5 . . ?
C32 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32 C35B H35D 109.5 . . ?
C32 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.061



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0901A-1_a
_database_code_depnum_ccdc_archive 'CCDC 1954683'
loop_
_audit_author_name
_audit_author_address
'Jongho So'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (MeSiNAdP2)Co(CO)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H54 Co N O P2 Si'
_chemical_formula_sum            'C36 H54 Co N O P2 Si'
_chemical_formula_weight         665.76

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.4843(14)
_cell_length_b                   11.8547(9)
_cell_length_c                   14.1780(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3442.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    73364
_cell_measurement_theta_min      2.450
_cell_measurement_theta_max      26.345

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   0.5196
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73364
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         26.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6989
_reflns_number_gt                5850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6989
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.31970(3) 0.34551(6) 0.55755(5) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.3312(3) 0.3772(6) 0.7615(4) 0.0629(16) Uani 1 1 d . . . . .
N1 N 0.3563(2) 0.4246(4) 0.4511(3) 0.0244(9) Uani 1 1 d . . . . .
Si1 Si 0.33174(8) 0.35332(14) 0.35447(11) 0.0256(4) Uani 1 1 d . . . . .
P1 P 0.34360(7) 0.15440(11) 0.53121(9) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.3811(3) 0.2166(5) 0.3452(4) 0.0270(11) Uani 1 1 d . . . . .
C2 C 0.3907(3) 0.1405(5) 0.4210(4) 0.0264(12) Uani 1 1 d . . . . .
P2 P 0.21262(7) 0.38549(13) 0.53351(11) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.4374(3) 0.0529(5) 0.4115(4) 0.0340(13) Uani 1 1 d . . . . .
H3 H 0.444355 0.002269 0.462470 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4729(3) 0.0402(6) 0.3294(5) 0.0398(15) Uani 1 1 d . . . . .
H4 H 0.504658 -0.018012 0.324904 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4627(3) 0.1110(6) 0.2541(5) 0.0411(16) Uani 1 1 d . . . . .
H5 H 0.486478 0.100757 0.197230 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2408(3) 0.3143(5) 0.3506(4) 0.0327(13) Uani 1 1 d . . . . .
C6 C 0.4172(3) 0.1980(6) 0.2618(4) 0.0361(14) Uani 1 1 d . . . . .
H6 H 0.410201 0.246280 0.209221 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1259(3) 0.2959(6) 0.3976(5) 0.0475(18) Uani 1 1 d . . . . .
H9 H 0.092407 0.308057 0.442910 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1908(3) 0.3305(5) 0.4191(5) 0.0345(14) Uani 1 1 d . . . . .
C10 C 0.1104(3) 0.2459(7) 0.3138(6) 0.0537(19) Uani 1 1 d . . . . .
H10 H 0.066848 0.222688 0.301428 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1580(4) 0.2295(7) 0.2481(5) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.147558 0.194042 0.189942 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2223(3) 0.2646(6) 0.2656(5) 0.0457(17) Uani 1 1 d . . . . .
H12 H 0.254295 0.254174 0.217910 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3646(3) 0.0839(6) 0.7160(4) 0.0400(15) Uani 1 1 d . . . . .
H16A H 0.393281 0.046114 0.761396 0.060 Uiso 1 1 calc R U . . .
H16B H 0.325964 0.037101 0.704612 0.060 Uiso 1 1 calc R U . . .
H16C H 0.351061 0.157145 0.741372 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2840(3) 0.0347(5) 0.5230(4) 0.0302(12) Uani 1 1 d . . . . .
H17 H 0.254812 0.040215 0.579342 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2404(3) 0.0439(5) 0.4365(4) 0.0397(15) Uani 1 1 d . . . . .
H18A H 0.212677 -0.023193 0.432128 0.060 Uiso 1 1 calc R U . . .
H18B H 0.267596 0.049661 0.379842 0.060 Uiso 1 1 calc R U . . .
H18C H 0.212958 0.111293 0.441916 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3139(3) -0.0845(5) 0.5242(5) 0.0443(16) Uani 1 1 d . . . . .
H19A H 0.279136 -0.140698 0.517227 0.067 Uiso 1 1 calc R U . . .
H19B H 0.336656 -0.096604 0.584123 0.067 Uiso 1 1 calc R U . . .
H19C H 0.344925 -0.092034 0.471948 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1972(3) 0.5383(6) 0.5150(6) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.218690 0.556380 0.453469 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1241(4) 0.5674(7) 0.4999(8) 0.072(3) Uani 1 1 d . . . . .
H21A H 0.119849 0.647662 0.484330 0.108 Uiso 1 1 calc R U . . .
H21B H 0.099702 0.551171 0.557707 0.108 Uiso 1 1 calc R U . . .
H21C H 0.106672 0.521904 0.447978 0.108 Uiso 1 1 calc R U . . .
C22 C 0.2289(5) 0.6088(8) 0.5821(8) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.231001 0.686088 0.557724 0.113 Uiso 1 1 calc R U . . .
H22B H 0.273166 0.580801 0.593493 0.113 Uiso 1 1 calc R U . . .
H22C H 0.204195 0.608123 0.641337 0.113 Uiso 1 1 calc R U . . .
C23 C 0.1482(3) 0.3393(5) 0.6169(6) 0.0446(17) Uani 1 1 d . . . . .
H23 H 0.104954 0.363832 0.591398 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1479(4) 0.2098(6) 0.6246(6) 0.0525(19) Uani 1 1 d . . . . .
H24A H 0.112537 0.185930 0.666556 0.079 Uiso 1 1 calc R U . . .
H24B H 0.189830 0.184126 0.650188 0.079 Uiso 1 1 calc R U . . .
H24C H 0.141333 0.176914 0.561900 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1568(4) 0.3908(7) 0.7124(6) 0.0538(19) Uani 1 1 d . . . . .
H25A H 0.123116 0.361975 0.755140 0.081 Uiso 1 1 calc R U . . .
H25B H 0.152954 0.473022 0.707591 0.081 Uiso 1 1 calc R U . . .
H25C H 0.200050 0.371264 0.737111 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3254(3) 0.3598(6) 0.6835(5) 0.0374(15) Uani 1 1 d . . . . .
C27 C 0.4135(3) 0.5013(4) 0.4572(4) 0.0246(11) Uani 1 1 d . . . . .
C28 C 0.4316(3) 0.5236(4) 0.5611(4) 0.0307(11) Uani 1 1 d . . . . .
H28A H 0.393382 0.555437 0.594498 0.037 Uiso 1 1 calc R U . . .
H28B H 0.443191 0.451333 0.591927 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3978(3) 0.6160(5) 0.4118(5) 0.0362(14) Uani 1 1 d . . . . .
H29A H 0.359558 0.649878 0.443863 0.043 Uiso 1 1 calc R U . . .
H29B H 0.386345 0.604708 0.344660 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4750(3) 0.4508(5) 0.4094(4) 0.0284(12) Uani 1 1 d . . . . .
H30A H 0.486460 0.378503 0.440260 0.034 Uiso 1 1 calc R U . . .
H30B H 0.465607 0.435270 0.342189 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4894(3) 0.6058(5) 0.5692(5) 0.0418(14) Uani 1 1 d . . . . .
H31 H 0.499452 0.619075 0.637313 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4566(4) 0.6977(6) 0.4190(5) 0.0445(16) Uani 1 1 d . . . . .
H32 H 0.445355 0.771000 0.388100 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5334(3) 0.5334(6) 0.4170(5) 0.0390(15) Uani 1 1 d . . . . .
H33 H 0.572367 0.500106 0.385004 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4722(3) 0.7175(5) 0.5224(5) 0.0444(16) Uani 1 1 d . . . . .
H34A H 0.434021 0.751616 0.554337 0.053 Uiso 1 1 calc R U . . .
H34B H 0.509404 0.770395 0.528013 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5149(4) 0.6444(6) 0.3690(5) 0.0486(18) Uani 1 1 d . . . . .
H35A H 0.552484 0.696821 0.370926 0.058 Uiso 1 1 calc R U . . .
H35B H 0.503833 0.630104 0.302098 0.058 Uiso 1 1 calc R U . . .
C36 C 0.5487(3) 0.5538(6) 0.5211(5) 0.0431(15) Uani 1 1 d . . . . .
H36A H 0.560033 0.481471 0.551946 0.052 Uiso 1 1 calc R U . . .
H36B H 0.586576 0.605206 0.526844 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4585(3) 0.1820(6) 0.6341(5) 0.0359(14) Uani 1 1 d . . . . .
H15A H 0.490604 0.149356 0.677460 0.054 Uiso 1 1 calc R U . . .
H15B H 0.442953 0.254126 0.659382 0.054 Uiso 1 1 calc R U . . .
H15C H 0.478798 0.194370 0.572422 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4012(3) 0.1016(5) 0.6235(4) 0.0313(13) Uani 1 1 d . . . . .
H14 H 0.418541 0.026903 0.602325 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3413(3) 0.4309(6) 0.2393(4) 0.0385(15) Uani 1 1 d . . . . .
H13A H 0.328891 0.381121 0.187148 0.058 Uiso 1 1 calc R U . . .
H13B H 0.386862 0.454303 0.231661 0.058 Uiso 1 1 calc R U . . .
H13C H 0.313067 0.497664 0.239323 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C26 1.798(7) . ?
Co1 N1 1.928(4) . ?
Co1 P2 2.2698(15) . ?
Co1 P1 2.3478(14) . ?
Co1 Si1 2.8914(16) . ?
O1 C26 1.131(9) . ?
N1 C27 1.486(7) . ?
N1 Si1 1.687(5) . ?
Si1 C13 1.884(6) . ?
Si1 C1 1.915(6) . ?
Si1 C7 1.919(6) . ?
P1 C2 1.844(6) . ?
P1 C14 1.870(6) . ?
P1 C17 1.876(6) . ?
C1 C6 1.412(8) . ?
C1 C2 1.417(8) . ?
C2 C3 1.418(8) . ?
P2 C8 1.805(7) . ?
P2 C23 1.855(7) . ?
P2 C20 1.858(7) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(10) . ?
C5 H5 0.9500 . ?
C7 C12 1.394(9) . ?
C7 C8 1.425(9) . ?
C6 H6 0.9500 . ?
C9 C10 1.366(11) . ?
C9 C8 1.425(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C16 C14 1.525(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.519(8) . ?
C17 C19 1.540(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.423(12) . ?
C20 C21 1.551(10) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.496(11) . ?
C23 C24 1.538(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C29 1.538(8) . ?
C27 C28 1.542(8) . ?
C27 C30 1.551(7) . ?
C28 C31 1.537(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.548(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C33 1.549(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.525(10) . ?
C31 C34 1.523(10) . ?
C31 H31 1.0000 . ?
C32 C34 1.519(9) . ?
C32 C35 1.526(11) . ?
C32 H32 1.0000 . ?
C33 C35 1.528(10) . ?
C33 C36 1.528(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C15 C14 1.519(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
C26 Co1 N1 135.0(3) . . ?
C26 Co1 P2 101.1(2) . . ?
N1 Co1 P2 98.99(14) . . ?
C26 Co1 P1 103.6(2) . . ?
N1 Co1 P1 105.30(13) . . ?
P2 Co1 P1 112.28(6) . . ?
C26 Co1 Si1 168.8(2) . . ?
N1 Co1 Si1 34.10(13) . . ?
P2 Co1 Si1 85.77(6) . . ?
P1 Co1 Si1 81.64(5) . . ?
C27 N1 Si1 126.1(4) . . ?
C27 N1 Co1 124.0(3) . . ?
Si1 N1 Co1 106.1(2) . . ?
N1 Si1 C13 115.4(3) . . ?
N1 Si1 C1 108.8(2) . . ?
C13 Si1 C1 107.4(3) . . ?
N1 Si1 C7 115.7(3) . . ?
C13 Si1 C7 101.1(3) . . ?
C1 Si1 C7 107.8(3) . . ?
N1 Si1 Co1 39.85(15) . . ?
C13 Si1 Co1 152.5(2) . . ?
C1 Si1 Co1 94.96(16) . . ?
C7 Si1 Co1 86.45(18) . . ?
C2 P1 C14 103.5(3) . . ?
C2 P1 C17 102.7(3) . . ?
C14 P1 C17 101.6(3) . . ?
C2 P1 Co1 109.27(18) . . ?
C14 P1 Co1 110.1(2) . . ?
C17 P1 Co1 127.17(19) . . ?
C6 C1 C2 117.7(5) . . ?
C6 C1 Si1 117.8(4) . . ?
C2 C1 Si1 124.0(4) . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 P1 120.9(4) . . ?
C3 C2 P1 119.9(4) . . ?
C8 P2 C23 106.9(3) . . ?
C8 P2 C20 100.6(3) . . ?
C23 P2 C20 104.9(3) . . ?
C8 P2 Co1 107.4(2) . . ?
C23 P2 Co1 122.0(2) . . ?
C20 P2 Co1 112.9(2) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C12 C7 C8 116.7(6) . . ?
C12 C7 Si1 113.0(5) . . ?
C8 C7 Si1 130.2(5) . . ?
C5 C6 C1 122.0(6) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 P2 121.8(6) . . ?
C7 C8 P2 118.9(4) . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 122.3(7) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 108.0(5) . . ?
C18 C17 P1 112.2(4) . . ?
C19 C17 P1 115.7(4) . . ?
C18 C17 H17 106.8 . . ?
C19 C17 H17 106.8 . . ?
P1 C17 H17 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 113.7(8) . . ?
C22 C20 P2 113.6(6) . . ?
C21 C20 P2 113.6(5) . . ?
C22 C20 H20 104.9 . . ?
C21 C20 H20 104.9 . . ?
P2 C20 H20 104.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.1(6) . . ?
C25 C23 P2 111.8(5) . . ?
C24 C23 P2 110.0(4) . . ?
C25 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
P2 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 Co1 174.3(7) . . ?
N1 C27 C29 110.6(4) . . ?
N1 C27 C28 110.5(4) . . ?
C29 C27 C28 107.4(5) . . ?
N1 C27 C30 112.3(4) . . ?
C29 C27 C30 109.2(5) . . ?
C28 C27 C30 106.7(4) . . ?
C31 C28 C27 111.4(5) . . ?
C31 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C31 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C27 C29 C32 111.2(5) . . ?
C27 C29 H29A 109.4 . . ?
C32 C29 H29A 109.4 . . ?
C27 C29 H29B 109.4 . . ?
C32 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C33 C30 C27 110.6(5) . . ?
C33 C30 H30A 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C33 C30 H30B 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C36 C31 C34 109.9(6) . . ?
C36 C31 C28 108.9(5) . . ?
C34 C31 C28 110.0(5) . . ?
C36 C31 H31 109.3 . . ?
C34 C31 H31 109.3 . . ?
C28 C31 H31 109.3 . . ?
C34 C32 C35 110.3(6) . . ?
C34 C32 C29 108.9(5) . . ?
C35 C32 C29 108.7(5) . . ?
C34 C32 H32 109.7 . . ?
C35 C32 H32 109.7 . . ?
C29 C32 H32 109.7 . . ?
C35 C33 C36 110.2(6) . . ?
C35 C33 C30 108.8(5) . . ?
C36 C33 C30 109.0(5) . . ?
C35 C33 H33 109.6 . . ?
C36 C33 H33 109.6 . . ?
C30 C33 H33 109.6 . . ?
C32 C34 C31 109.5(5) . . ?
C32 C34 H34A 109.8 . . ?
C31 C34 H34A 109.8 . . ?
C32 C34 H34B 109.8 . . ?
C31 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C32 C35 C33 110.1(5) . . ?
C32 C35 H35A 109.6 . . ?
C33 C35 H35A 109.6 . . ?
C32 C35 H35B 109.6 . . ?
C33 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
C31 C36 C33 109.4(5) . . ?
C31 C36 H36A 109.8 . . ?
C33 C36 H36A 109.8 . . ?
C31 C36 H36B 109.8 . . ?
C33 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 C14 C16 112.3(5) . . ?
C15 C14 P1 110.3(4) . . ?
C16 C14 P1 109.7(4) . . ?
C15 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
P1 C14 H14 108.1 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.106



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0825A-1_a
_database_code_depnum_ccdc_archive 'CCDC 1954681'
loop_
_audit_author_name
_audit_author_address
'Jongho So'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (MeSiP2)Co(CO)(PMe3)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H48 Co O P3 Si'
_chemical_formula_sum            'C29 H48 Co O P3 Si'
_chemical_formula_weight         592.60

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   36.6282(18)
_cell_length_b                   10.3484(5)
_cell_length_c                   16.3466(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6196.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    87059
_cell_measurement_theta_min      2.045
_cell_measurement_theta_max      26.473

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   0.6764
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87059
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6371
_reflns_number_gt                4168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1319P)²+15.9026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6371
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_restrained_S_all      0.802
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.61593(2) 0.20779(5) 0.51147(4) 0.02762(18) Uani 1 1 d . . . . .
C1 C 0.60186(13) 0.0500(5) 0.4931(3) 0.0353(10) Uani 1 1 d . . . . .
O1 O 0.59243(10) -0.0552(3) 0.4775(2) 0.0473(9) Uani 1 1 d . . . . .
Si1 Si 0.63676(3) 0.41425(11) 0.53305(7) 0.0273(3) Uani 1 1 d . . . . .
P1 P 0.67284(3) 0.15795(11) 0.53847(8) 0.0344(3) Uani 1 1 d . . . . .
P3 P 0.59731(3) 0.27171(12) 0.39165(7) 0.0345(3) Uani 1 1 d . . . . .
C3 C 0.69429(12) 0.2790(4) 0.6057(3) 0.0349(10) Uani 1 1 d . . . . .
P2 P 0.57718(3) 0.25671(10) 0.61089(6) 0.0254(2) Uani 1 1 d . . . . .
C2 C 0.67694(12) 0.3993(4) 0.6051(3) 0.0317(9) Uani 1 1 d . . . . .
C7 C 0.68985(13) 0.4967(5) 0.6580(3) 0.0395(11) Uani 1 1 d . . . . .
H7 H 0.678953 0.580000 0.656708 0.047 Uiso 1 1 calc R U . . .
C6 C 0.71812(15) 0.4726(6) 0.7118(3) 0.0509(14) Uani 1 1 d . . . . .
H6 H 0.725766 0.537671 0.749013 0.061 Uiso 1 1 calc R U . . .
C5 C 0.73525(15) 0.3540(6) 0.7113(3) 0.0567(15) Uani 1 1 d . . . . .
H5 H 0.754951 0.337912 0.747664 0.068 Uiso 1 1 calc R U . . .
C4 C 0.72371(14) 0.2574(6) 0.6574(3) 0.0511(13) Uani 1 1 d . . . . .
H4 H 0.736044 0.176696 0.656278 0.061 Uiso 1 1 calc R U . . .
C8 C 0.59822(11) 0.5069(4) 0.5840(3) 0.0271(9) Uani 1 1 d . . . . .
C9 C 0.57022(11) 0.4323(4) 0.6191(2) 0.0269(9) Uani 1 1 d . . . . .
C10 C 0.53952(12) 0.4940(4) 0.6527(3) 0.0316(9) Uani 1 1 d . . . . .
H10 H 0.520623 0.443693 0.676601 0.038 Uiso 1 1 calc R U . . .
C11 C 0.53653(12) 0.6266(4) 0.6513(3) 0.0332(10) Uani 1 1 d . . . . .
H11 H 0.515545 0.667025 0.673943 0.040 Uiso 1 1 calc R U . . .
C12 C 0.56392(13) 0.7014(4) 0.6173(3) 0.0361(10) Uani 1 1 d . . . . .
H12 H 0.561743 0.792836 0.616376 0.043 Uiso 1 1 calc R U . . .
C13 C 0.59460(13) 0.6420(4) 0.5844(3) 0.0342(10) Uani 1 1 d . . . . .
H13 H 0.613481 0.693780 0.561716 0.041 Uiso 1 1 calc R U . . .
C14 C 0.65547(13) 0.5327(5) 0.4548(3) 0.0399(11) Uani 1 1 d . . . . .
H14A H 0.664617 0.609849 0.482967 0.060 Uiso 1 1 calc R U . . .
H14B H 0.636004 0.557514 0.416816 0.060 Uiso 1 1 calc R U . . .
H14C H 0.675435 0.491994 0.424398 0.060 Uiso 1 1 calc R U . . .
C15 C 0.68450(14) 0.0044(5) 0.5916(4) 0.0518(14) Uani 1 1 d . . . . .
H15 H 0.710839 0.009216 0.607353 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6627(2) -0.0112(7) 0.6691(5) 0.101(3) Uani 1 1 d . . . . .
H16A H 0.669076 -0.093512 0.695118 0.152 Uiso 1 1 calc R U . . .
H16B H 0.636619 -0.010383 0.656059 0.152 Uiso 1 1 calc R U . . .
H16C H 0.668346 0.060069 0.706468 0.152 Uiso 1 1 calc R U . . .
C17 C 0.6798(2) -0.1161(6) 0.5356(6) 0.092(3) Uani 1 1 d . . . . .
H17A H 0.682624 -0.194850 0.568291 0.138 Uiso 1 1 calc R U . . .
H17B H 0.698344 -0.114558 0.492396 0.138 Uiso 1 1 calc R U . . .
H17C H 0.655431 -0.114859 0.510783 0.138 Uiso 1 1 calc R U . . .
C18 C 0.70525(13) 0.1565(5) 0.4499(3) 0.0467(12) Uani 1 1 d . . . . .
H18 H 0.704501 0.244803 0.425080 0.056 Uiso 1 1 calc R U . . .
C19 C 0.74496(15) 0.1284(8) 0.4699(4) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.759985 0.142571 0.421122 0.111 Uiso 1 1 calc R U . . .
H19B H 0.747401 0.038408 0.487763 0.111 Uiso 1 1 calc R U . . .
H19C H 0.753121 0.186105 0.513795 0.111 Uiso 1 1 calc R U . . .
C20 C 0.6921(2) 0.0628(10) 0.3844(5) 0.111(3) Uani 1 1 d . . . . .
H20A H 0.702050 0.088348 0.331181 0.167 Uiso 1 1 calc R U . . .
H20B H 0.665322 0.064523 0.382014 0.167 Uiso 1 1 calc R U . . .
H20C H 0.700291 -0.024760 0.397827 0.167 Uiso 1 1 calc R U . . .
C21 C 0.58784(12) 0.2098(4) 0.7204(2) 0.0293(9) Uani 1 1 d . . . . .
H21 H 0.594833 0.116436 0.719304 0.035 Uiso 1 1 calc R U . . .
C22 C 0.62090(13) 0.2830(4) 0.7524(3) 0.0378(11) Uani 1 1 d . . . . .
H22A H 0.627342 0.250502 0.806849 0.057 Uiso 1 1 calc R U . . .
H22B H 0.615123 0.375295 0.755921 0.057 Uiso 1 1 calc R U . . .
H22C H 0.641539 0.270325 0.715117 0.057 Uiso 1 1 calc R U . . .
C23 C 0.55624(13) 0.2220(5) 0.7820(3) 0.0370(10) Uani 1 1 d . . . . .
H23A H 0.564708 0.195994 0.836426 0.056 Uiso 1 1 calc R U . . .
H23B H 0.536055 0.165955 0.765007 0.056 Uiso 1 1 calc R U . . .
H23C H 0.547836 0.311891 0.783776 0.056 Uiso 1 1 calc R U . . .
C24 C 0.52907(12) 0.1962(4) 0.6045(3) 0.0307(9) Uani 1 1 d . . . . .
H24 H 0.515795 0.232987 0.652582 0.037 Uiso 1 1 calc R U . . .
C25 C 0.50888(13) 0.2418(5) 0.5287(3) 0.0389(11) Uani 1 1 d . . . . .
H25A H 0.483462 0.212459 0.531120 0.058 Uiso 1 1 calc R U . . .
H25B H 0.520636 0.206091 0.479837 0.058 Uiso 1 1 calc R U . . .
H25C H 0.509490 0.336429 0.526231 0.058 Uiso 1 1 calc R U . . .
C26 C 0.52690(14) 0.0498(4) 0.6125(3) 0.0419(12) Uani 1 1 d . . . . .
H26A H 0.501400 0.023884 0.620331 0.063 Uiso 1 1 calc R U . . .
H26B H 0.541416 0.021792 0.659613 0.063 Uiso 1 1 calc R U . . .
H26C H 0.536469 0.009482 0.562656 0.063 Uiso 1 1 calc R U . . .
C27 C 0.56744(13) 0.4127(5) 0.3825(3) 0.0408(11) Uani 1 1 d . . . . .
H27A H 0.561879 0.428218 0.324723 0.061 Uiso 1 1 calc R U . . .
H27B H 0.579726 0.488617 0.405489 0.061 Uiso 1 1 calc R U . . .
H27C H 0.544708 0.396807 0.412522 0.061 Uiso 1 1 calc R U . . .
C28 C 0.56976(15) 0.1520(5) 0.3341(3) 0.0483(13) Uani 1 1 d . . . . .
H28A H 0.561237 0.190757 0.282832 0.072 Uiso 1 1 calc R U . . .
H28B H 0.548685 0.125829 0.367116 0.072 Uiso 1 1 calc R U . . .
H28C H 0.584788 0.076031 0.321879 0.072 Uiso 1 1 calc R U . . .
C29 C 0.63005(15) 0.3088(5) 0.3098(3) 0.0522(14) Uani 1 1 d . . . . .
H29A H 0.616759 0.331947 0.259850 0.078 Uiso 1 1 calc R U . . .
H29B H 0.645344 0.232933 0.299255 0.078 Uiso 1 1 calc R U . . .
H29C H 0.645511 0.381434 0.326576 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.738(5) . ?
Co1 P3 2.1769(13) . ?
Co1 P1 2.1923(13) . ?
Co1 P2 2.2162(12) . ?
Co1 Si1 2.2959(12) . ?
C1 O1 1.170(5) . ?
Si1 C2 1.891(5) . ?
Si1 C8 1.899(4) . ?
Si1 C14 1.899(5) . ?
P1 C3 1.842(5) . ?
P1 C15 1.861(5) . ?
P1 C18 1.873(5) . ?
P3 C27 1.830(5) . ?
P3 C29 1.838(5) . ?
P3 C28 1.855(5) . ?
C3 C4 1.388(7) . ?
C3 C2 1.399(6) . ?
P2 C9 1.840(4) . ?
P2 C24 1.873(4) . ?
P2 C21 1.895(4) . ?
C2 C7 1.410(6) . ?
C7 C6 1.381(7) . ?
C7 H7 0.9500 . ?
C6 C5 1.378(8) . ?
C6 H6 0.9500 . ?
C5 C4 1.397(8) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C8 C13 1.405(6) . ?
C8 C9 1.406(6) . ?
C9 C10 1.405(6) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.506(8) . ?
C15 C17 1.556(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.519(8) . ?
C18 C20 1.523(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.521(6) . ?
C21 C23 1.539(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.518(6) . ?
C24 C26 1.522(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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 P3 92.13(16) . . ?
C1 Co1 P1 95.48(16) . . ?
P3 Co1 P1 123.40(5) . . ?
C1 Co1 P2 98.71(15) . . ?
P3 Co1 P2 112.94(5) . . ?
P1 Co1 P2 121.00(5) . . ?
C1 Co1 Si1 177.62(16) . . ?
P3 Co1 Si1 87.68(5) . . ?
P1 Co1 Si1 82.65(5) . . ?
P2 Co1 Si1 83.55(4) . . ?
O1 C1 Co1 177.4(4) . . ?
C2 Si1 C8 110.27(19) . . ?
C2 Si1 C14 101.0(2) . . ?
C8 Si1 C14 103.7(2) . . ?
C2 Si1 Co1 106.16(14) . . ?
C8 Si1 Co1 106.87(13) . . ?
C14 Si1 Co1 128.12(16) . . ?
C3 P1 C15 101.8(2) . . ?
C3 P1 C18 101.3(2) . . ?
C15 P1 C18 102.0(2) . . ?
C3 P1 Co1 111.46(16) . . ?
C15 P1 Co1 120.88(17) . . ?
C18 P1 Co1 116.67(18) . . ?
C27 P3 C29 99.5(2) . . ?
C27 P3 C28 99.6(2) . . ?
C29 P3 C28 97.2(2) . . ?
C27 P3 Co1 120.19(16) . . ?
C29 P3 Co1 121.0(2) . . ?
C28 P3 Co1 115.09(17) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 P1 125.9(4) . . ?
C2 C3 P1 114.1(3) . . ?
C9 P2 C24 101.78(19) . . ?
C9 P2 C21 102.26(18) . . ?
C24 P2 C21 99.27(19) . . ?
C9 P2 Co1 111.59(14) . . ?
C24 P2 Co1 119.01(14) . . ?
C21 P2 Co1 120.14(14) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 Si1 115.5(3) . . ?
C7 C2 Si1 125.8(4) . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C13 C8 C9 118.4(4) . . ?
C13 C8 Si1 125.1(3) . . ?
C9 C8 Si1 116.4(3) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 P2 126.0(3) . . ?
C8 C9 P2 114.3(3) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.5(6) . . ?
C16 C15 P1 111.3(4) . . ?
C17 C15 P1 112.6(4) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
P1 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 109.5(5) . . ?
C19 C18 P1 116.2(4) . . ?
C20 C18 P1 110.3(4) . . ?
C19 C18 H18 106.8 . . ?
C20 C18 H18 106.8 . . ?
P1 C18 H18 106.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 109.4(4) . . ?
C22 C21 P2 111.2(3) . . ?
C23 C21 P2 116.2(3) . . ?
C22 C21 H21 106.5 . . ?
C23 C21 H21 106.5 . . ?
P2 C21 H21 106.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.8(4) . . ?
C25 C24 P2 113.6(3) . . ?
C26 C24 P2 112.2(3) . . ?
C25 C24 H24 106.6 . . ?
C26 C24 H24 106.6 . . ?
P2 C24 H24 106.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C27 H27A 109.5 . . ?
P3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P3 C28 H28A 109.5 . . ?
P3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         1.733
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.095



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_N0919A-1_a
_database_code_depnum_ccdc_archive 'CCDC 1954686'
loop_
_audit_author_name
_audit_author_address
'Jongho So'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H108 Co2 N4 P4 Si2, 2(C7 H8)'
_chemical_formula_sum            'C84 H124 Co2 N4 P4 Si2'
_chemical_formula_weight         1487.78

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   10.971(2)
_cell_length_b                   12.496(2)
_cell_length_c                   14.510(3)
_cell_angle_alpha                81.037(9)
_cell_angle_beta                 86.840(9)
_cell_angle_gamma                85.140(9)
_cell_volume                     1956.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    138112
_cell_measurement_theta_min      2.845
_cell_measurement_theta_max      26.000

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             798
_exptl_transmission_factor_min   0.7119
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138111
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7683
_reflns_number_gt                6370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1191P)²+3.5171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7683
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_restrained_S_all      0.745
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.48388(3) 0.60939(2) 0.34435(2) 0.01603(11) Uani 1 1 d . . . . .
P1 P 0.68225(5) 0.63616(5) 0.29170(4) 0.01896(15) Uani 1 1 d . . . . .
Si1 Si 0.42018(6) 0.77867(5) 0.18514(5) 0.02002(16) Uani 1 1 d . . . . .
C1 C 0.5758(2) 0.7406(2) 0.12659(17) 0.0227(5) Uani 1 1 d . . . . .
N1 N 0.41520(19) 0.75725(16) 0.30347(14) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.6849(2) 0.6910(2) 0.16671(17) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.49824(17) 0.52057(16) 0.46221(14) 0.0185(4) Uani 1 1 d . . . . .
P2 P 0.38121(6) 0.50657(5) 0.25727(4) 0.01948(15) Uani 1 1 d . . . . .
C3 C 0.7925(3) 0.6829(2) 0.1110(2) 0.0319(6) Uani 1 1 d . . . . .
H3 H 0.865866 0.651232 0.138984 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7944(3) 0.7198(3) 0.0160(2) 0.0371(7) Uani 1 1 d . . . . .
H4 H 0.868681 0.714675 -0.020484 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3116(2) 0.6970(2) 0.13075(17) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.5816(3) 0.7740(2) 0.02932(19) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.508868 0.804822 -0.000175 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6876(3) 0.7642(3) -0.02523(19) 0.0359(7) Uani 1 1 d . . . . .
H5 H 0.687163 0.787885 -0.090695 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2343(3) 0.5287(2) 0.1026(2) 0.0335(6) Uani 1 1 d . . . . .
H9 H 0.233718 0.451907 0.116755 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3056(2) 0.5831(2) 0.15433(17) 0.0240(5) Uani 1 1 d . . . . .
C10 C 0.1643(3) 0.5842(3) 0.0311(2) 0.0399(7) Uani 1 1 d . . . . .
H10 H 0.116336 0.545788 -0.003218 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1649(3) 0.6951(3) 0.0103(2) 0.0399(7) Uani 1 1 d . . . . .
H11 H 0.114763 0.734206 -0.036969 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3894(3) 0.9261(2) 0.1297(2) 0.0332(6) Uani 1 1 d . . . . .
H13A H 0.303894 0.950439 0.143067 0.050 Uiso 1 1 calc R U . . .
H13B H 0.405038 0.932461 0.062020 0.050 Uiso 1 1 calc R U . . .
H13C H 0.443500 0.971416 0.155561 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2389(3) 0.7500(2) 0.05844(19) 0.0325(6) Uani 1 1 d . . . . .
H12 H 0.240418 0.826447 0.041720 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7314(2) 0.7553(2) 0.34043(19) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.677263 0.819330 0.312679 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8623(3) 0.7851(3) 0.3140(2) 0.0414(7) Uani 1 1 d . . . . .
H15A H 0.872407 0.857426 0.329235 0.062 Uiso 1 1 calc R U . . .
H15B H 0.878538 0.785246 0.246922 0.062 Uiso 1 1 calc R U . . .
H15C H 0.919813 0.731631 0.348999 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7077(3) 0.7460(2) 0.4457(2) 0.0330(6) Uani 1 1 d . . . . .
H16A H 0.709747 0.817730 0.464701 0.050 Uiso 1 1 calc R U . . .
H16B H 0.770994 0.695757 0.477458 0.050 Uiso 1 1 calc R U . . .
H16C H 0.627129 0.718619 0.462640 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8182(2) 0.5364(2) 0.30499(19) 0.0254(5) Uani 1 1 d . . . . .
H17 H 0.892728 0.575820 0.283657 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8141(3) 0.4441(3) 0.2482(3) 0.0438(8) Uani 1 1 d . . . . .
H18A H 0.888932 0.395653 0.256863 0.066 Uiso 1 1 calc R U . . .
H18B H 0.807893 0.474158 0.181944 0.066 Uiso 1 1 calc R U . . .
H18C H 0.742761 0.403155 0.269282 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8293(3) 0.4898(3) 0.4085(2) 0.0391(7) Uani 1 1 d . . . . .
H19A H 0.892957 0.429513 0.415139 0.059 Uiso 1 1 calc R U . . .
H19B H 0.750880 0.463464 0.433900 0.059 Uiso 1 1 calc R U . . .
H19C H 0.851255 0.546692 0.442647 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4493(3) 0.3821(2) 0.2142(2) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.381698 0.345746 0.191077 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5399(3) 0.4114(3) 0.1319(2) 0.0426(8) Uani 1 1 d . . . . .
H21A H 0.589655 0.345867 0.119506 0.064 Uiso 1 1 calc R U . . .
H21B H 0.593375 0.464636 0.147062 0.064 Uiso 1 1 calc R U . . .
H21C H 0.494769 0.442624 0.076304 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5057(3) 0.3045(3) 0.2954(2) 0.0414(7) Uani 1 1 d . . . . .
H22A H 0.547606 0.240957 0.272101 0.062 Uiso 1 1 calc R U . . .
H22B H 0.440987 0.280933 0.341544 0.062 Uiso 1 1 calc R U . . .
H22C H 0.564721 0.341779 0.324722 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2476(2) 0.4570(2) 0.33352(19) 0.0265(6) Uani 1 1 d . . . . .
H23 H 0.279848 0.432122 0.397076 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1824(3) 0.3622(3) 0.3091(3) 0.0428(8) Uani 1 1 d . . . . .
H24A H 0.120900 0.340627 0.358514 0.064 Uiso 1 1 calc R U . . .
H24B H 0.242375 0.300609 0.303354 0.064 Uiso 1 1 calc R U . . .
H24C H 0.142288 0.384777 0.249722 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1553(3) 0.5534(3) 0.3432(2) 0.0349(7) Uani 1 1 d . . . . .
H25A H 0.092555 0.531279 0.391508 0.052 Uiso 1 1 calc R U . . .
H25B H 0.116609 0.577954 0.283513 0.052 Uiso 1 1 calc R U . . .
H25C H 0.197467 0.612773 0.360800 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3437(2) 0.82371(19) 0.36571(17) 0.0196(5) Uani 1 1 d . . . . .
C27 C 0.3313(2) 0.7582(2) 0.46418(17) 0.0221(5) Uani 1 1 d . . . . .
H27A H 0.413979 0.735666 0.487799 0.026 Uiso 1 1 calc R U . . .
H27B H 0.289863 0.691639 0.460853 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2582(2) 0.8241(2) 0.53281(18) 0.0276(6) Uani 1 1 d . . . . .
H28 H 0.251582 0.778603 0.595750 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3240(3) 0.9252(2) 0.53973(19) 0.0307(6) Uani 1 1 d . . . . .
H29A H 0.277285 0.968635 0.583271 0.037 Uiso 1 1 calc R U . . .
H29B H 0.406383 0.903626 0.564231 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3356(2) 0.9931(2) 0.4432(2) 0.0280(6) Uani 1 1 d . . . . .
H30 H 0.379391 1.058996 0.447664 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4075(2) 0.9267(2) 0.37507(18) 0.0239(5) Uani 1 1 d . . . . .
H31A H 0.490995 0.905444 0.397523 0.029 Uiso 1 1 calc R U . . .
H31B H 0.415204 0.972108 0.313017 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2073(3) 1.0287(2) 0.4071(2) 0.0313(6) Uani 1 1 d . . . . .
H32A H 0.213823 1.073684 0.344765 0.038 Uiso 1 1 calc R U . . .
H32B H 0.160689 1.072849 0.450163 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1408(2) 0.9269(2) 0.4008(2) 0.0284(6) Uani 1 1 d . . . . .
H33 H 0.057097 0.949382 0.377171 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2130(2) 0.8596(2) 0.33327(19) 0.0247(5) Uani 1 1 d . . . . .
H34A H 0.217695 0.903381 0.270308 0.030 Uiso 1 1 calc R U . . .
H34B H 0.169401 0.794544 0.328860 0.030 Uiso 1 1 calc R U . . .
C35 C 0.1297(2) 0.8588(2) 0.4968(2) 0.0308(6) Uani 1 1 d . . . . .
H35A H 0.085831 0.793673 0.492974 0.037 Uiso 1 1 calc R U . . .
H35B H 0.082388 0.901608 0.540504 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8070(5) 1.0571(3) 0.1695(3) 0.0623(11) Uani 1 1 d . . . . .
C37 C 0.8982(6) 0.9995(5) 0.1181(3) 0.0827(16) Uani 1 1 d . . . . .
H37 H 0.878418 0.947918 0.080758 0.099 Uiso 1 1 calc R U . . .
C38 C 1.0099(6) 1.0223(4) 0.1259(3) 0.0842(17) Uani 1 1 d . . . . .
H38 H 1.071582 0.983547 0.092963 0.101 Uiso 1 1 calc R U . . .
C39 C 1.0514(4) 1.0998(5) 0.1789(4) 0.096(2) Uani 1 1 d . . . . .
H39 H 1.135528 1.112420 0.179492 0.115 Uiso 1 1 calc R U . . .
C40 C 0.9672(5) 1.1519(4) 0.2263(3) 0.0716(13) Uani 1 1 d . . . . .
H40 H 0.988342 1.203368 0.263334 0.086 Uiso 1 1 calc R U . . .
C41 C 0.8380(4) 1.1282(3) 0.2204(2) 0.0517(9) Uani 1 1 d . . . . .
H41 H 0.775792 1.165369 0.254200 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6836(5) 1.0371(5) 0.1651(4) 0.0951(18) Uani 1 1 d . . . . .
H42A H 0.649145 1.015756 0.228377 0.143 Uiso 1 1 calc R U . . .
H42B H 0.677656 0.978498 0.128256 0.143 Uiso 1 1 calc R U . . .
H42C H 0.637919 1.103216 0.135536 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.895(2) . ?
Co1 N1 1.951(2) . ?
Co1 P1 2.3006(8) . ?
Co1 P2 2.3290(7) . ?
P1 C2 1.836(3) . ?
P1 C17 1.859(3) . ?
P1 C14 1.875(3) . ?
Si1 N1 1.695(2) . ?
Si1 C13 1.902(3) . ?
Si1 C7 1.909(3) . ?
Si1 C1 1.921(3) . ?
C1 C6 1.408(4) . ?
C1 C2 1.413(4) . ?
N1 C26 1.472(3) . ?
C2 C3 1.399(4) . ?
N2 N2 1.138(4) 2_666 ?
P2 C8 1.842(3) . ?
P2 C20 1.850(3) . ?
P2 C23 1.875(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C7 C12 1.400(4) . ?
C7 C8 1.417(4) . ?
C6 C5 1.378(4) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.385(4) . ?
C9 C8 1.397(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12 0.9500 . ?
C14 C16 1.523(4) . ?
C14 C15 1.527(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(4) . ?
C17 C19 1.531(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.529(4) . ?
C20 C21 1.531(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.525(4) . ?
C23 C24 1.531(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.537(3) . ?
C26 C34 1.542(3) . ?
C26 C31 1.544(3) . ?
C27 C28 1.539(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(4) . ?
C28 C35 1.534(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.526(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.532(4) . ?
C30 C32 1.534(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.537(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C35 1.521(4) . ?
C33 C34 1.534(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.317(6) . ?
C36 C42 1.403(7) . ?
C36 C37 1.427(7) . ?
C37 C38 1.297(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.443(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.310(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.483(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
N2 Co1 N1 134.05(8) . . ?
N2 Co1 P1 104.83(6) . . ?
N1 Co1 P1 96.91(7) . . ?
N2 Co1 P2 103.96(6) . . ?
N1 Co1 P2 103.04(7) . . ?
P1 Co1 P2 114.26(3) . . ?
C2 P1 C17 104.48(12) . . ?
C2 P1 C14 100.20(12) . . ?
C17 P1 C14 103.49(12) . . ?
C2 P1 Co1 109.51(8) . . ?
C17 P1 Co1 127.65(9) . . ?
C14 P1 Co1 108.14(9) . . ?
N1 Si1 C13 114.94(12) . . ?
N1 Si1 C7 114.38(11) . . ?
C13 Si1 C7 106.52(12) . . ?
N1 Si1 C1 115.25(11) . . ?
C13 Si1 C1 101.57(12) . . ?
C7 Si1 C1 102.64(11) . . ?
C6 C1 C2 116.3(2) . . ?
C6 C1 Si1 113.58(19) . . ?
C2 C1 Si1 129.99(19) . . ?
C26 N1 Si1 126.76(16) . . ?
C26 N1 Co1 123.52(16) . . ?
Si1 N1 Co1 107.86(10) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 P1 121.0(2) . . ?
C1 C2 P1 119.05(19) . . ?
N2 N2 Co1 170.9(3) 2_666 . ?
C8 P2 C20 103.02(12) . . ?
C8 P2 C23 102.11(12) . . ?
C20 P2 C23 103.02(13) . . ?
C8 P2 Co1 115.60(9) . . ?
C20 P2 Co1 124.37(9) . . ?
C23 P2 Co1 105.96(9) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C12 C7 C8 116.9(2) . . ?
C12 C7 Si1 118.9(2) . . ?
C8 C7 Si1 123.98(19) . . ?
C5 C6 C1 123.2(3) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 P2 119.1(2) . . ?
C7 C8 P2 121.16(19) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 C7 122.6(3) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C16 C14 C15 110.2(2) . . ?
C16 C14 P1 112.78(19) . . ?
C15 C14 P1 115.9(2) . . ?
C16 C14 H14 105.7 . . ?
C15 C14 H14 105.7 . . ?
P1 C14 H14 105.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 109.7(3) . . ?
C18 C17 P1 113.5(2) . . ?
C19 C17 P1 109.00(18) . . ?
C18 C17 H17 108.2 . . ?
C19 C17 H17 108.2 . . ?
P1 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 113.7(3) . . ?
C22 C20 P2 109.1(2) . . ?
C21 C20 P2 110.3(2) . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
P2 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.1(2) . . ?
C25 C23 P2 108.74(19) . . ?
C24 C23 P2 118.9(2) . . ?
C25 C23 H23 106.1 . . ?
C24 C23 H23 106.1 . . ?
P2 C23 H23 106.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 109.70(19) . . ?
N1 C26 C34 113.2(2) . . ?
C27 C26 C34 107.2(2) . . ?
N1 C26 C31 111.5(2) . . ?
C27 C26 C31 107.0(2) . . ?
C34 C26 C31 108.0(2) . . ?
C26 C27 C28 112.1(2) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C35 109.2(2) . . ?
C29 C28 C27 109.1(2) . . ?
C35 C28 C27 109.4(2) . . ?
C29 C28 H28 109.7 . . ?
C35 C28 H28 109.7 . . ?
C27 C28 H28 109.7 . . ?
C30 C29 C28 109.3(2) . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 C31 110.3(2) . . ?
C29 C30 C32 109.3(2) . . ?
C31 C30 C32 109.4(2) . . ?
C29 C30 H30 109.3 . . ?
C31 C30 H30 109.3 . . ?
C32 C30 H30 109.3 . . ?
C30 C31 C26 111.3(2) . . ?
C30 C31 H31A 109.4 . . ?
C26 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C26 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C30 C32 C33 108.8(2) . . ?
C30 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C30 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C35 C33 C34 109.5(2) . . ?
C35 C33 C32 109.8(2) . . ?
C34 C33 C32 109.6(2) . . ?
C35 C33 H33 109.3 . . ?
C34 C33 H33 109.3 . . ?
C32 C33 H33 109.3 . . ?
C33 C34 C26 111.6(2) . . ?
C33 C34 H34A 109.3 . . ?
C26 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C26 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C33 C35 C28 109.3(2) . . ?
C33 C35 H35A 109.8 . . ?
C28 C35 H35A 109.8 . . ?
C33 C35 H35B 109.8 . . ?
C28 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C41 C36 C42 120.3(5) . . ?
C41 C36 C37 120.5(5) . . ?
C42 C36 C37 119.3(5) . . ?
C38 C37 C36 115.5(6) . . ?
C38 C37 H37 122.2 . . ?
C36 C37 H37 122.2 . . ?
C37 C38 C39 127.5(5) . . ?
C37 C38 H38 116.2 . . ?
C39 C38 H38 116.2 . . ?
C40 C39 C38 116.6(5) . . ?
C40 C39 H39 121.7 . . ?
C38 C39 H39 121.7 . . ?
C39 C40 C41 118.0(5) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
C36 C41 C40 121.8(4) . . ?
C36 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         1.492
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.064



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_N0824A-1_a
_database_code_depnum_ccdc_archive 'CCDC 1954685'
loop_
_audit_author_name
_audit_author_address
'Jongho So'
;Korea Advanced Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_N0824A-1_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Theta min = 3.315 deg. The theta values of the missing reflections are less than 3.315 deg. and therefore those reflections were excluded. _diffrn_reflns_theta_full = 24.321 and _diffrn_measured_fraction_theta_full = 0.996, which are enough for a good refinement of data.
;
# Added during the CSD deposition process: Tuesday 17 September 2019 08:51 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (MeSiP2)Co(CO)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H39 Co O2 P2 Si'
_chemical_formula_sum            'C27 H39 Co O2 P2 Si'
_chemical_formula_weight         544.54

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2544(6)
_cell_length_b                   15.4033(8)
_cell_length_c                   15.7698(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.7810(10)
_cell_angle_gamma                90
_cell_volume                     2724.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    96087
_cell_measurement_theta_min      3.315
_cell_measurement_theta_max      24.321

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   0.6609
_exptl_transmission_factor_max   0.7450
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.813
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96087
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.315
_diffrn_reflns_theta_max         24.321
_diffrn_reflns_theta_full        24.321
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4417
_reflns_number_gt                3423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+0.5517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4417
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.42643(3) 0.79876(2) 0.27451(2) 0.01613(13) Uani 1 1 d . . . . .
C1 C 0.3426(3) 0.8447(2) 0.1807(2) 0.0220(7) Uani 1 1 d . . . . .
O1 O 0.2920(2) 0.86926(14) 0.12892(15) 0.0296(5) Uani 1 1 d . . . . .
P1 P 0.58858(7) 0.87673(5) 0.25870(5) 0.01721(19) Uani 1 1 d . . . . .
Si1 Si 0.54478(7) 0.73234(5) 0.38049(5) 0.01624(19) Uani 1 1 d . . . . .
P2 P 0.37716(7) 0.66435(5) 0.23875(5) 0.01631(19) Uani 1 1 d . . . . .
C2 C 0.3381(3) 0.83566(19) 0.3531(2) 0.0237(7) Uani 1 1 d . . . . .
O2 O 0.2746(2) 0.85865(15) 0.40270(15) 0.0381(6) Uani 1 1 d . . . . .
C8 C 0.8031(3) 0.7328(2) 0.42324(18) 0.0226(7) Uani 1 1 d . . . . .
H8 H 0.791723 0.686592 0.461585 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9164(3) 0.7641(2) 0.41570(18) 0.0246(7) Uani 1 1 d . . . . .
H7 H 0.982496 0.738782 0.448047 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9340(3) 0.8327(2) 0.36068(19) 0.0249(7) Uani 1 1 d . . . . .
H6 H 1.012074 0.854395 0.355402 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8377(3) 0.8689(2) 0.31395(18) 0.0216(7) Uani 1 1 d . . . . .
H5 H 0.849650 0.916234 0.276986 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7232(3) 0.83708(18) 0.32018(17) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.7043(3) 0.76817(19) 0.37530(17) 0.0178(6) Uani 1 1 d . . . . .
C9 C 0.5369(2) 0.61074(18) 0.36741(17) 0.0175(6) Uani 1 1 d . . . . .
C10 C 0.4574(2) 0.58007(18) 0.30149(17) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.4359(3) 0.49067(19) 0.29143(19) 0.0222(7) Uani 1 1 d . . . . .
H11 H 0.380858 0.470391 0.246878 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4949(3) 0.43241(19) 0.34643(18) 0.0217(7) Uani 1 1 d . . . . .
H12 H 0.480829 0.371920 0.339495 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5750(3) 0.46194(19) 0.41191(19) 0.0223(7) Uani 1 1 d . . . . .
H13 H 0.616072 0.421651 0.449353 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5948(3) 0.55024(19) 0.42260(18) 0.0195(7) Uani 1 1 d . . . . .
H14 H 0.648600 0.569978 0.468139 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5118(3) 0.7525(2) 0.49382(18) 0.0248(7) Uani 1 1 d . . . . .
H15A H 0.568014 0.719600 0.532231 0.037 Uiso 1 1 calc R U . . .
H15B H 0.430191 0.733803 0.501708 0.037 Uiso 1 1 calc R U . . .
H15C H 0.519916 0.814587 0.506560 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6447(3) 0.8906(2) 0.15229(18) 0.0252(7) Uani 1 1 d . . . . .
H16 H 0.721571 0.923249 0.160881 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6732(3) 0.8030(2) 0.1142(2) 0.0359(9) Uani 1 1 d . . . . .
H17A H 0.705781 0.811864 0.059150 0.054 Uiso 1 1 calc R U . . .
H17B H 0.600210 0.768261 0.106232 0.054 Uiso 1 1 calc R U . . .
H17C H 0.731980 0.772561 0.152781 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5629(3) 0.9429(3) 0.0900(2) 0.0480(11) Uani 1 1 d . . . . .
H18A H 0.603659 0.954973 0.038724 0.072 Uiso 1 1 calc R U . . .
H18B H 0.542191 0.997764 0.116557 0.072 Uiso 1 1 calc R U . . .
H18C H 0.490025 0.909667 0.074498 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5723(3) 0.99113(19) 0.2949(2) 0.0235(7) Uani 1 1 d . . . . .
H19 H 0.497222 1.013843 0.264434 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5545(3) 0.9947(2) 0.3896(2) 0.0359(9) Uani 1 1 d . . . . .
H20A H 0.536846 1.054451 0.405652 0.054 Uiso 1 1 calc R U . . .
H20B H 0.627318 0.974947 0.422346 0.054 Uiso 1 1 calc R U . . .
H20C H 0.487903 0.956865 0.401571 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6718(3) 1.0538(2) 0.2749(3) 0.0428(10) Uani 1 1 d . . . . .
H21A H 0.651378 1.112658 0.292104 0.064 Uiso 1 1 calc R U . . .
H21B H 0.680991 1.052826 0.213620 0.064 Uiso 1 1 calc R U . . .
H21C H 0.746795 1.035872 0.306044 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3915(3) 0.63523(19) 0.12479(18) 0.0213(7) Uani 1 1 d . . . . .
H22 H 0.385361 0.691053 0.092352 0.026 Uiso 1 1 calc R U . . .
C23 C 0.5160(3) 0.5999(2) 0.1145(2) 0.0288(8) Uani 1 1 d . . . . .
H23A H 0.533199 0.604563 0.054735 0.043 Uiso 1 1 calc R U . . .
H23B H 0.520014 0.538866 0.132005 0.043 Uiso 1 1 calc R U . . .
H23C H 0.574860 0.633580 0.150042 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2979(3) 0.5748(2) 0.0810(2) 0.0342(8) Uani 1 1 d . . . . .
H24A H 0.310354 0.570507 0.020405 0.051 Uiso 1 1 calc R U . . .
H24B H 0.218164 0.598076 0.087547 0.051 Uiso 1 1 calc R U . . .
H24C H 0.305235 0.517084 0.107062 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2208(3) 0.63531(19) 0.25871(19) 0.0221(7) Uani 1 1 d . . . . .
H25 H 0.202056 0.577789 0.231380 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1320(3) 0.7014(2) 0.2190(2) 0.0291(8) Uani 1 1 d . . . . .
H26A H 0.050617 0.681752 0.226252 0.044 Uiso 1 1 calc R U . . .
H26B H 0.142599 0.707135 0.158209 0.044 Uiso 1 1 calc R U . . .
H26C H 0.145632 0.757706 0.247011 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2067(3) 0.6262(2) 0.3542(2) 0.0295(8) Uani 1 1 d . . . . .
H27A H 0.123566 0.612262 0.362775 0.044 Uiso 1 1 calc R U . . .
H27B H 0.228778 0.680975 0.383003 0.044 Uiso 1 1 calc R U . . .
H27C H 0.258674 0.579631 0.377878 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.747(3) . ?
Co1 C1 1.830(4) . ?
Co1 P2 2.2046(8) . ?
Co1 P1 2.2160(8) . ?
Co1 Si1 2.2898(8) . ?
C1 O1 1.027(4) . ?
P1 C4 1.834(3) . ?
P1 C16 1.854(3) . ?
P1 C19 1.866(3) . ?
Si1 C15 1.881(3) . ?
Si1 C9 1.886(3) . ?
Si1 C3 1.887(3) . ?
P2 C10 1.825(3) . ?
P2 C25 1.868(3) . ?
P2 C22 1.872(3) . ?
C2 O2 1.158(4) . ?
C8 C7 1.377(4) . ?
C8 C3 1.401(4) . ?
C8 H8 0.9500 . ?
C7 C6 1.392(4) . ?
C7 H7 0.9500 . ?
C6 C5 1.377(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.390(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.399(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.399(4) . ?
C10 C11 1.405(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.521(4) . ?
C16 C17 1.521(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.523(4) . ?
C19 C21 1.531(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.524(4) . ?
C22 C24 1.526(4) . ?
C22 H22 1.0000 . ?
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 C26 1.524(4) . ?
C25 C27 1.534(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C2 Co1 C1 99.31(13) . . ?
C2 Co1 P2 109.95(10) . . ?
C1 Co1 P2 93.15(9) . . ?
C2 Co1 P1 115.22(10) . . ?
C1 Co1 P1 94.21(9) . . ?
P2 Co1 P1 132.23(3) . . ?
C2 Co1 Si1 87.62(10) . . ?
C1 Co1 Si1 172.99(9) . . ?
P2 Co1 Si1 83.43(3) . . ?
P1 Co1 Si1 83.68(3) . . ?
O1 C1 Co1 177.4(3) . . ?
C4 P1 C16 100.84(13) . . ?
C4 P1 C19 104.50(13) . . ?
C16 P1 C19 102.59(14) . . ?
C4 P1 Co1 114.31(10) . . ?
C16 P1 Co1 120.67(10) . . ?
C19 P1 Co1 112.00(10) . . ?
C15 Si1 C9 104.87(13) . . ?
C15 Si1 C3 104.88(13) . . ?
C9 Si1 C3 108.81(13) . . ?
C15 Si1 Co1 118.08(10) . . ?
C9 Si1 Co1 110.16(9) . . ?
C3 Si1 Co1 109.60(9) . . ?
C10 P2 C25 99.72(13) . . ?
C10 P2 C22 105.76(13) . . ?
C25 P2 C22 105.20(13) . . ?
C10 P2 Co1 115.27(10) . . ?
C25 P2 Co1 113.71(10) . . ?
C22 P2 Co1 115.51(10) . . ?
O2 C2 Co1 176.6(3) . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 P1 125.1(2) . . ?
C3 C4 P1 114.8(2) . . ?
C4 C3 C8 118.4(3) . . ?
C4 C3 Si1 116.3(2) . . ?
C8 C3 Si1 125.3(2) . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 Si1 116.1(2) . . ?
C14 C9 Si1 125.3(2) . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 P2 114.9(2) . . ?
C11 C10 P2 124.3(2) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.6(3) . . ?
C18 C16 P1 114.3(2) . . ?
C17 C16 P1 110.7(2) . . ?
C18 C16 H16 106.9 . . ?
C17 C16 H16 106.9 . . ?
P1 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.8(3) . . ?
C20 C19 P1 111.0(2) . . ?
C21 C19 P1 116.1(2) . . ?
C20 C19 H19 106.5 . . ?
C21 C19 H19 106.5 . . ?
P1 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.9(3) . . ?
C23 C22 P2 110.0(2) . . ?
C24 C22 P2 117.9(2) . . ?
C23 C22 H22 106.1 . . ?
C24 C22 H22 106.1 . . ?
P2 C22 H22 106.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 110.3(3) . . ?
C26 C25 P2 111.4(2) . . ?
C27 C25 P2 111.3(2) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
P2 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.067


