# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_sun16
_database_code_depnum_ccdc_archive 'CCDC 1894297'
loop_
_audit_author_name
_audit_author_address
'Wei '
;Shandong University
China
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H57 Cl Co N2 O2 P3 Si'
_chemical_formula_sum            'C45 H57 Cl Co N2 O2 P3 Si'
_chemical_formula_weight         873.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6673 2.8829 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.1744(3)
_cell_length_b                   9.3902(2)
_cell_length_c                   46.7097(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.478(2)
_cell_angle_gamma                90
_cell_volume                     4449.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33542
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      64.38
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.2776
_exptl_absorpt_correction_T_min  0.1139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            25053
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.817
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8106
_reflns_number_total             10346
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+13.5617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C2(H2), C27(H27), C17(H17), C12(H12), C18(H18), C8(H8), C23(H23),
 C11(H11), C19(H19), C41(H41), C37(H37), C40(H40), C3(H3), C24(H24), C9(H9),
 C6(H6), C20(H20), C10(H10), C26(H26), C4(H4), C38(H38), C25(H25), C39(H39),
 C5(H5)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58630(5) 0.60527(5) 0.61378(2) 0.02490(13) Uani 1 1 d . . . . .
P2 P 0.77734(9) 0.50612(10) 0.61469(2) 0.02762(19) Uani 1 1 d . . . . .
P1 P 0.53659(10) 0.75968(10) 0.58045(2) 0.0282(2) Uani 1 1 d . . . . .
P3 P 0.46571(10) 0.42666(10) 0.59666(2) 0.0337(2) Uani 1 1 d . . . . .
Si1 Si 0.49424(10) 0.62797(11) 0.65417(2) 0.0281(2) Uani 1 1 d . . . . .
Cl1 Cl 0.39442(12) 0.45767(11) 0.67580(2) 0.0454(3) Uani 1 1 d . . . . .
O2 O 0.8883(3) 0.6325(3) 0.61678(6) 0.0348(6) Uani 1 1 d . . . . .
O1 O 0.5708(3) 0.9186(3) 0.59356(6) 0.0342(6) Uani 1 1 d . . . . .
N1 N 0.3792(3) 0.7711(3) 0.66613(7) 0.0317(7) Uani 1 1 d . . . . .
N2 N 0.5655(3) 0.7188(3) 0.68849(6) 0.0319(7) Uani 1 1 d . . . . .
C16 C 0.8491(4) 0.3902(4) 0.64383(8) 0.0301(7) Uani 1 1 d . . . . .
C13 C 0.6330(4) 0.9166(4) 0.62235(8) 0.0310(8) Uani 1 1 d . . . . .
H13A H 0.565577 0.931852 0.636225 0.037 Uiso 1 1 calc R U . . .
H13B H 0.697877 0.995067 0.624687 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7018(4) 0.7760(4) 0.62861(8) 0.0290(7) Uani 1 1 d . . . . .
H14 H 0.720556 0.766409 0.649852 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9854(4) 0.3826(4) 0.64941(9) 0.0371(9) Uani 1 1 d . . . . .
H21 H 1.040746 0.440459 0.638782 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6211(4) 0.7751(4) 0.54695(8) 0.0325(8) Uani 1 1 d . . . . .
C15 C 0.8315(4) 0.7727(4) 0.61458(9) 0.0314(8) Uani 1 1 d . . . . .
H15A H 0.816215 0.799671 0.594103 0.038 Uiso 1 1 calc R U . . .
H15B H 0.893338 0.842419 0.624114 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3692(4) 0.7975(4) 0.56385(8) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.2963(4) 0.9120(5) 0.57310(9) 0.0403(9) Uani 1 1 d . . . . .
H2 H 0.335037 0.975217 0.587224 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8440(4) 0.3993(4) 0.58580(8) 0.0329(8) Uani 1 1 d . . . . .
C36 C 0.4440(4) 0.9228(4) 0.70941(8) 0.0354(8) Uani 1 1 d . . . . .
C27 C 0.8162(4) 0.2542(5) 0.58339(9) 0.0405(9) Uani 1 1 d . . . . .
H27 H 0.764564 0.210094 0.596968 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7709(4) 0.3033(4) 0.65936(8) 0.0343(8) Uani 1 1 d . . . . .
H17 H 0.677661 0.307401 0.655973 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4619(4) 0.8057(4) 0.68866(8) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.6848(4) 0.6605(5) 0.53584(9) 0.0408(9) Uani 1 1 d . . . . .
H12 H 0.687058 0.572132 0.545785 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8280(5) 0.2093(5) 0.68002(9) 0.0418(10) Uani 1 1 d . . . . .
H18 H 0.773804 0.148828 0.690374 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6192(5) 0.9047(5) 0.53200(9) 0.0431(10) Uani 1 1 d . . . . .
H8 H 0.575636 0.984816 0.539303 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9247(4) 0.4599(5) 0.56659(9) 0.0440(10) Uani 1 1 d . . . . .
H23 H 0.947193 0.557942 0.568143 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7462(5) 0.6721(6) 0.51017(10) 0.0492(11) Uani 1 1 d . . . . .
H11 H 0.789692 0.592116 0.502774 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2467(4) 0.8246(5) 0.65721(9) 0.0370(9) Uani 1 1 d . . . . .
C34 C 0.1995(4) 0.7362(5) 0.63112(9) 0.0410(9) Uani 1 1 d . . . . .
H34A H 0.268802 0.732690 0.617685 0.061 Uiso 1 1 calc R U . . .
H34B H 0.120049 0.779496 0.621622 0.061 Uiso 1 1 calc R U . . .
H34C H 0.179370 0.639280 0.637236 0.061 Uiso 1 1 calc R U . . .
C19 C 0.9626(5) 0.2047(5) 0.68528(9) 0.0460(11) Uani 1 1 d . . . . .
H19 H 1.001399 0.141087 0.699327 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4880(4) 1.0586(5) 0.70351(9) 0.0395(9) Uani 1 1 d . . . . .
H41 H 0.528585 1.075461 0.686184 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3827(5) 0.8994(6) 0.73468(10) 0.0498(11) Uani 1 1 d . . . . .
H37 H 0.352409 0.806858 0.739105 0.060 Uiso 1 1 calc R U . . .
C40 C 0.4738(5) 1.1699(5) 0.72241(11) 0.0519(12) Uani 1 1 d . . . . .
H40 H 0.505742 1.262117 0.718250 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4932(5) 0.3644(5) 0.56025(10) 0.0461(11) Uani 1 1 d . . . . .
H29A H 0.467570 0.439419 0.546325 0.069 Uiso 1 1 calc R U . . .
H29B H 0.439954 0.279111 0.555819 0.069 Uiso 1 1 calc R U . . .
H29C H 0.586685 0.341585 0.559210 0.069 Uiso 1 1 calc R U . . .
C3 C 0.1686(5) 0.9341(6) 0.56193(10) 0.0512(12) Uani 1 1 d . . . . .
H3 H 0.120082 1.012001 0.568686 0.061 Uiso 1 1 calc R U . . .
C24 C 0.9731(5) 0.3763(6) 0.54479(10) 0.0534(13) Uani 1 1 d . . . . .
H24 H 1.028614 0.418014 0.531668 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6806(5) 0.9165(5) 0.50660(10) 0.0486(11) Uani 1 1 d . . . . .
H9 H 0.679632 1.004751 0.496659 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3115(5) 0.7126(5) 0.54215(10) 0.0472(11) Uani 1 1 d . . . . .
H6 H 0.360864 0.637136 0.534718 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2497(5) 0.9822(5) 0.64949(10) 0.0465(11) Uani 1 1 d . . . . .
H33A H 0.270549 1.038417 0.666939 0.070 Uiso 1 1 calc R U . . .
H33B H 0.163404 1.010925 0.640582 0.070 Uiso 1 1 calc R U . . .
H33C H 0.317232 0.998678 0.635996 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0410(4) 0.2914(5) 0.67034(10) 0.0441(10) Uani 1 1 d . . . . .
H20 H 1.133958 0.289036 0.674323 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7435(5) 0.7995(6) 0.49572(10) 0.0486(11) Uani 1 1 d . . . . .
H10 H 0.784711 0.807557 0.478227 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8626(5) 0.1734(5) 0.56155(10) 0.0463(11) Uani 1 1 d . . . . .
H26 H 0.840265 0.075398 0.559842 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6770(5) 0.7019(5) 0.71031(8) 0.0400(9) Uani 1 1 d . . . . .
C43 C 0.7623(5) 0.5817(5) 0.70024(10) 0.0499(12) Uani 1 1 d . . . . .
H43A H 0.712984 0.492056 0.700207 0.075 Uiso 1 1 calc R U . . .
H43B H 0.842311 0.573431 0.713245 0.075 Uiso 1 1 calc R U . . .
H43C H 0.786639 0.602136 0.680765 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2851(4) 0.4417(5) 0.59348(11) 0.0477(11) Uani 1 1 d . . . . .
H28A H 0.252392 0.439340 0.612660 0.072 Uiso 1 1 calc R U . . .
H28B H 0.247239 0.362135 0.582049 0.072 Uiso 1 1 calc R U . . .
H28C H 0.259370 0.531824 0.584041 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1107(5) 0.8469(6) 0.54142(12) 0.0568(14) Uani 1 1 d . . . . .
H4 H 0.021785 0.862040 0.534293 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4766(5) 0.2545(4) 0.61517(11) 0.0460(11) Uani 1 1 d . . . . .
H30A H 0.565531 0.215466 0.614355 0.069 Uiso 1 1 calc R U . . .
H30B H 0.412191 0.188478 0.605782 0.069 Uiso 1 1 calc R U . . .
H30C H 0.457768 0.267424 0.635262 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3659(5) 1.0130(7) 0.75352(11) 0.0594(14) Uani 1 1 d . . . . .
H38 H 0.322128 0.998137 0.770512 0.071 Uiso 1 1 calc R U . . .
C25 C 0.9409(5) 0.2350(6) 0.54234(10) 0.0523(12) Uani 1 1 d . . . . .
H25 H 0.972701 0.179558 0.527335 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4128(5) 1.1461(6) 0.74738(11) 0.0563(13) Uani 1 1 d . . . . .
H39 H 0.403179 1.222308 0.760432 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1827(6) 0.7358(6) 0.53106(12) 0.0598(14) Uani 1 1 d . . . . .
H5 H 0.144033 0.675471 0.516385 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6291(7) 0.6587(7) 0.73938(11) 0.0702(17) Uani 1 1 d . . . . .
H44A H 0.575566 0.735663 0.746591 0.105 Uiso 1 1 calc R U . . .
H44B H 0.705267 0.640992 0.753077 0.105 Uiso 1 1 calc R U . . .
H44C H 0.575805 0.571976 0.737056 0.105 Uiso 1 1 calc R U . . .
C45 C 0.7602(5) 0.8377(5) 0.71351(12) 0.0573(14) Uani 1 1 d . . . . .
H45A H 0.785087 0.867948 0.694593 0.086 Uiso 1 1 calc R U . . .
H45B H 0.839940 0.818786 0.726092 0.086 Uiso 1 1 calc R U . . .
H45C H 0.708883 0.913160 0.721887 0.086 Uiso 1 1 calc R U . . .
C32 C 0.1523(5) 0.7992(7) 0.68090(11) 0.0610(15) Uani 1 1 d . . . . .
H32A H 0.152958 0.698029 0.686037 0.091 Uiso 1 1 calc R U . . .
H32B H 0.062797 0.827531 0.673887 0.091 Uiso 1 1 calc R U . . .
H32C H 0.181016 0.855967 0.697854 0.091 Uiso 1 1 calc R U . . .


_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 P2 2.1525(10) . ?
Co1 P1 2.1583(10) . ?
Co1 P3 2.1920(11) . ?
Co1 Si1 2.1815(11) . ?
Co1 C14 2.075(4) . ?
P2 O2 1.636(3) . ?
P2 C16 1.848(4) . ?
P2 C22 1.852(4) . ?
P1 O1 1.640(3) . ?
P1 C7 1.849(4) . ?
P1 C1 1.850(4) . ?
P3 C29 1.840(5) . ?
P3 C28 1.837(5) . ?
P3 C30 1.833(4) . ?
Si1 Cl1 2.1839(14) . ?
Si1 N1 1.895(3) . ?
Si1 N2 1.908(3) . ?
O2 C15 1.437(4) . ?
O1 C13 1.441(4) . ?
N1 C35 1.335(5) . ?
N1 C31 1.468(5) . ?
N2 C35 1.334(5) . ?
N2 C42 1.474(5) . ?
C16 C21 1.393(6) . ?
C16 C17 1.384(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.519(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.387(6) . ?
C7 C12 1.379(6) . ?
C7 C8 1.402(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C1 C2 1.393(6) . ?
C1 C6 1.383(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C22 C27 1.394(6) . ?
C22 C23 1.385(6) . ?
C36 C35 1.486(5) . ?
C36 C41 1.386(6) . ?
C36 C37 1.395(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(7) . ?
C31 C34 1.521(6) . ?
C31 C33 1.524(6) . ?
C31 C32 1.540(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.369(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.381(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.359(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C20 H20 0.9500 . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.373(7) . ?
C42 C43 1.521(6) . ?
C42 C44 1.533(7) . ?
C42 C45 1.531(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.376(8) . ?
C25 H25 0.9500 . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Co1 P1 117.73(4) . . ?
P2 Co1 P3 98.92(4) . . ?
P2 Co1 Si1 118.24(4) . . ?
P1 Co1 P3 99.09(4) . . ?
P1 Co1 Si1 117.77(4) . . ?
Si1 Co1 P3 97.14(4) . . ?
C14 Co1 P2 80.85(11) . . ?
C14 Co1 P1 79.41(10) . . ?
C14 Co1 P3 178.10(11) . . ?
C14 Co1 Si1 84.60(11) . . ?
O2 P2 Co1 107.76(10) . . ?
O2 P2 C16 98.78(16) . . ?
O2 P2 C22 98.41(17) . . ?
C16 P2 Co1 125.01(13) . . ?
C16 P2 C22 94.08(16) . . ?
C22 P2 Co1 126.97(13) . . ?
O1 P1 Co1 108.13(10) . . ?
O1 P1 C7 98.36(17) . . ?
O1 P1 C1 98.25(16) . . ?
C7 P1 Co1 124.38(13) . . ?
C7 P1 C1 95.96(17) . . ?
C1 P1 Co1 125.99(13) . . ?
C29 P3 Co1 117.33(17) . . ?
C28 P3 Co1 119.88(16) . . ?
C28 P3 C29 100.0(2) . . ?
C30 P3 Co1 119.44(15) . . ?
C30 P3 C29 98.5(2) . . ?
C30 P3 C28 97.4(2) . . ?
Co1 Si1 Cl1 125.11(6) . . ?
N1 Si1 Co1 129.86(11) . . ?
N1 Si1 Cl1 93.61(11) . . ?
N1 Si1 N2 68.78(14) . . ?
N2 Si1 Co1 127.57(11) . . ?
N2 Si1 Cl1 95.66(11) . . ?
C15 O2 P2 112.9(2) . . ?
C13 O1 P1 113.7(2) . . ?
C35 N1 Si1 92.3(2) . . ?
C35 N1 C31 130.4(3) . . ?
C31 N1 Si1 137.2(3) . . ?
C35 N2 Si1 91.7(2) . . ?
C35 N2 C42 128.9(3) . . ?
C42 N2 Si1 139.0(3) . . ?
C21 C16 P2 119.9(3) . . ?
C17 C16 P2 121.5(3) . . ?
C17 C16 C21 118.5(4) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 C14 110.8(3) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
Co1 C14 H14 108.7 . . ?
C13 C14 Co1 111.6(2) . . ?
C13 C14 H14 108.7 . . ?
C13 C14 C15 109.9(3) . . ?
C15 C14 Co1 109.2(2) . . ?
C15 C14 H14 108.7 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C12 C7 P1 121.4(3) . . ?
C12 C7 C8 118.6(4) . . ?
C8 C7 P1 120.0(3) . . ?
O2 C15 C14 110.3(3) . . ?
O2 C15 H15A 109.6 . . ?
O2 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C2 C1 P1 120.8(3) . . ?
C6 C1 P1 121.4(3) . . ?
C6 C1 C2 117.8(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C27 C22 P2 120.3(3) . . ?
C23 C22 P2 121.2(3) . . ?
C23 C22 C27 118.4(4) . . ?
C41 C36 C35 119.5(4) . . ?
C41 C36 C37 119.1(4) . . ?
C37 C36 C35 121.4(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
N1 C35 C36 126.4(4) . . ?
N2 C35 N1 107.2(3) . . ?
N2 C35 C36 126.4(4) . . ?
C7 C12 H12 119.5 . . ?
C7 C12 C11 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
N1 C31 C34 105.4(3) . . ?
N1 C31 C33 111.3(4) . . ?
N1 C31 C32 110.7(3) . . ?
C34 C31 C33 110.6(3) . . ?
C34 C31 C32 108.4(4) . . ?
C33 C31 C32 110.2(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.1(4) . . ?
C40 C41 H41 119.4 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.5(5) . . ?
C39 C40 H40 120.2 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
P3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
N2 C42 C43 107.1(3) . . ?
N2 C42 C44 111.1(4) . . ?
N2 C42 C45 111.6(3) . . ?
C43 C42 C44 107.8(4) . . ?
C43 C42 C45 108.9(4) . . ?
C45 C42 C44 110.2(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P3 C28 H28A 109.5 . . ?
P3 C28 H28B 109.5 . . ?
P3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
P3 C30 H30A 109.5 . . ?
P3 C30 H30B 109.5 . . ?
P3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P2 O2 C15 -5.8(3) . . . . ?
Co1 P2 C16 C21 -151.5(3) . . . . ?
Co1 P2 C16 C17 32.3(4) . . . . ?
Co1 P2 C22 C27 -85.0(3) . . . . ?
Co1 P2 C22 C23 96.5(3) . . . . ?
Co1 P1 O1 C13 4.4(3) . . . . ?
Co1 P1 C7 C12 25.1(4) . . . . ?
Co1 P1 C7 C8 -156.0(3) . . . . ?
Co1 P1 C1 C2 97.7(3) . . . . ?
Co1 P1 C1 C6 -81.5(4) . . . . ?
Co1 Si1 N1 C35 -120.9(2) . . . . ?
Co1 Si1 N1 C31 63.2(4) . . . . ?
Co1 C14 C15 O2 -48.8(4) . . . . ?
P2 O2 C15 C14 34.5(4) . . . . ?
P2 C16 C21 C20 -177.1(3) . . . . ?
P2 C16 C17 C18 175.7(3) . . . . ?
P2 C22 C27 C26 178.5(3) . . . . ?
P2 C22 C23 C24 -179.6(3) . . . . ?
P1 O1 C13 C14 23.9(4) . . . . ?
P1 C7 C12 C11 178.7(4) . . . . ?
P1 C7 C8 C9 -179.0(4) . . . . ?
P1 C1 C2 C3 -175.8(3) . . . . ?
P1 C1 C6 C5 175.7(4) . . . . ?
Si1 N1 C35 N2 -1.3(3) . . . . ?
Si1 N1 C35 C36 176.6(4) . . . . ?
Si1 N1 C31 C34 -1.2(5) . . . . ?
Si1 N1 C31 C33 -121.2(4) . . . . ?
Si1 N1 C31 C32 115.8(4) . . . . ?
Si1 N2 C35 N1 1.3(3) . . . . ?
Si1 N2 C35 C36 -176.6(4) . . . . ?
Si1 N2 C42 C43 5.7(6) . . . . ?
Si1 N2 C42 C44 -111.9(5) . . . . ?
Si1 N2 C42 C45 124.7(4) . . . . ?
Cl1 Si1 N1 C35 95.6(2) . . . . ?
Cl1 Si1 N1 C31 -80.3(4) . . . . ?
O2 P2 C16 C21 -32.5(3) . . . . ?
O2 P2 C16 C17 151.3(3) . . . . ?
O2 P2 C22 C27 155.1(3) . . . . ?
O2 P2 C22 C23 -23.3(4) . . . . ?
O1 P1 C7 C12 143.9(3) . . . . ?
O1 P1 C7 C8 -37.2(4) . . . . ?
O1 P1 C1 C2 -21.9(4) . . . . ?
O1 P1 C1 C6 158.9(4) . . . . ?
O1 C13 C14 Co1 -43.7(4) . . . . ?
O1 C13 C14 C15 77.5(4) . . . . ?
N2 Si1 N1 C35 1.0(2) . . . . ?
N2 Si1 N1 C31 -175.0(4) . . . . ?
C16 P2 O2 C15 -137.0(3) . . . . ?
C16 P2 C22 C27 55.6(4) . . . . ?
C16 P2 C22 C23 -122.9(4) . . . . ?
C16 C21 C20 C19 1.7(7) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C13 C14 C15 O2 -171.6(3) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
C7 P1 O1 C13 -126.1(3) . . . . ?
C7 P1 C1 C2 -121.2(3) . . . . ?
C7 P1 C1 C6 59.6(4) . . . . ?
C7 C12 C11 C10 0.1(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C1 P1 O1 C13 136.6(3) . . . . ?
C1 P1 C7 C12 -116.8(4) . . . . ?
C1 P1 C7 C8 62.1(4) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C6 C5 C4 1.1(8) . . . . ?
C2 C1 C6 C5 -3.5(7) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C22 P2 O2 C15 127.5(3) . . . . ?
C22 P2 C16 C21 66.7(3) . . . . ?
C22 P2 C16 C17 -109.5(3) . . . . ?
C22 C27 C26 C25 2.1(7) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C36 C41 C40 C39 -1.1(7) . . . . ?
C36 C37 C38 C39 -1.6(8) . . . . ?
C27 C22 C23 C24 1.9(6) . . . . ?
C27 C26 C25 C24 0.0(7) . . . . ?
C17 C16 C21 C20 -0.9(6) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C35 N1 C31 C34 -175.9(4) . . . . ?
C35 N1 C31 C33 64.2(5) . . . . ?
C35 N1 C31 C32 -58.8(6) . . . . ?
C35 N2 C42 C43 176.3(4) . . . . ?
C35 N2 C42 C44 58.8(6) . . . . ?
C35 N2 C42 C45 -64.6(6) . . . . ?
C35 C36 C41 C40 -179.6(4) . . . . ?
C35 C36 C37 C38 -179.0(5) . . . . ?
C12 C7 C8 C9 -0.1(7) . . . . ?
C12 C11 C10 C9 0.3(8) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C23 C22 C27 C26 -3.0(6) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C31 N1 C35 N2 175.0(4) . . . . ?
C31 N1 C35 C36 -7.1(6) . . . . ?
C41 C36 C35 N1 -87.4(5) . . . . ?
C41 C36 C35 N2 90.1(5) . . . . ?
C41 C36 C37 C38 0.4(7) . . . . ?
C41 C40 C39 C38 -0.2(8) . . . . ?
C37 C36 C35 N1 92.0(5) . . . . ?
C37 C36 C35 N2 -90.5(6) . . . . ?
C37 C36 C41 C40 1.0(7) . . . . ?
C37 C38 C39 C40 1.6(9) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C6 C1 C2 C3 3.4(6) . . . . ?
C42 N2 C35 N1 -172.5(4) . . . . ?
C42 N2 C35 C36 9.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sun55
_database_code_depnum_ccdc_archive 'CCDC 1947318'
loop_
_audit_author_name
_audit_author_address
Wei
;Shandong university
China
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co I O2 P3'
_chemical_formula_sum            'C30 H34 Co I O2 P3'
_chemical_formula_weight         705.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6673 2.8829 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.4260(11)
_cell_length_b                   15.1726(7)
_cell_length_c                   18.2179(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5922.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19802
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.11
_cell_measurement_theta_min      3.75
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    9.750
_exptl_absorpt_correction_T_max  0.0434
_exptl_absorpt_correction_T_min  0.0008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30142
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.586
_diffrn_reflns_theta_min         3.755
_diffrn_ambient_temperature      180
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4154
_reflns_number_total             6138
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.49307(2) 0.34280(2) 0.58621(2) 0.04844(9) Uani 1 1 d . . . . .
Co1 Co 0.61216(2) 0.35522(3) 0.56299(2) 0.03088(12) Uani 1 1 d . . . . .
P1 P 0.64574(4) 0.29556(6) 0.46189(4) 0.0338(2) Uani 1 1 d . . . . .
P2 P 0.67143(4) 0.45847(6) 0.60497(4) 0.0345(2) Uani 1 1 d . . . . .
P3 P 0.62920(4) 0.24632(6) 0.64227(4) 0.0368(2) Uani 1 1 d . . . . .
O1 O 0.60842(10) 0.34436(15) 0.39550(11) 0.0402(5) Uani 1 1 d . . . . .
O2 O 0.69919(10) 0.51393(15) 0.53646(11) 0.0405(5) Uani 1 1 d . . . . .
C1 C 0.62527(15) 0.1816(2) 0.44280(16) 0.0378(8) Uani 1 1 d . . . . .
C2 C 0.56262(16) 0.1615(3) 0.43269(19) 0.0492(10) Uani 1 1 d . . . . .
H2 H 0.532685 0.207675 0.431808 0.059 Uiso 1 1 calc R . . . .
C3 C 0.54318(19) 0.0752(3) 0.4239(2) 0.0621(11) Uani 1 1 d . . . . .
H3 H 0.500221 0.062039 0.417084 0.075 Uiso 1 1 calc R . . . .
C4 C 0.58723(19) 0.0081(3) 0.4251(2) 0.0575(10) Uani 1 1 d . . . . .
H4 H 0.574269 -0.051318 0.418940 0.069 Uiso 1 1 calc R . . . .
C5 C 0.64932(18) 0.0269(3) 0.43501(19) 0.0503(9) Uani 1 1 d . . . . .
H5 H 0.679115 -0.019497 0.435774 0.060 Uiso 1 1 calc R . . . .
C6 C 0.66849(16) 0.1131(3) 0.44390(17) 0.0424(8) Uani 1 1 d . . . . .
H6 H 0.711509 0.125783 0.450823 0.051 Uiso 1 1 calc R . . . .
C7 C 0.72582(14) 0.3008(2) 0.43077(16) 0.0357(7) Uani 1 1 d . . . . .
C8 C 0.74010(16) 0.3197(3) 0.35777(17) 0.0481(9) Uani 1 1 d . . . . .
H8 H 0.707489 0.333944 0.324507 0.058 Uiso 1 1 calc R . . . .
C9 C 0.80111(17) 0.3178(3) 0.33319(19) 0.0521(10) Uani 1 1 d . . . . .
H9 H 0.810082 0.331429 0.283402 0.062 Uiso 1 1 calc R . . . .
C10 C 0.84890(16) 0.2964(2) 0.38025(19) 0.0466(9) Uani 1 1 d . . . . .
H10 H 0.890613 0.292993 0.362809 0.056 Uiso 1 1 calc R . . . .
C11 C 0.83572(16) 0.2799(2) 0.45272(19) 0.0476(9) Uani 1 1 d . . . . .
H11 H 0.868615 0.265870 0.485672 0.057 Uiso 1 1 calc R . . . .
C12 C 0.77495(15) 0.2836(2) 0.47816(17) 0.0434(9) Uani 1 1 d . . . . .
H12 H 0.766760 0.274175 0.528803 0.052 Uiso 1 1 calc R . . . .
C13 C 0.57240(16) 0.4201(2) 0.41893(16) 0.0409(8) Uani 1 1 d . . . . .
H13A H 0.528381 0.402488 0.426568 0.049 Uiso 1 1 calc R . . . .
H13B H 0.573469 0.465914 0.380286 0.049 Uiso 1 1 calc R . . . .
C14 C 0.59874(14) 0.4571(2) 0.48958(15) 0.0344(7) Uani 1 1 d . . . . .
H14 H 0.567377 0.498605 0.510906 0.041 Uiso 1 1 calc R . . . .
C15 C 0.65804(15) 0.5086(2) 0.47298(16) 0.0402(8) Uani 1 1 d . . . . .
H15A H 0.680512 0.479840 0.431994 0.048 Uiso 1 1 calc R . . . .
H15B H 0.646723 0.568968 0.457130 0.048 Uiso 1 1 calc R . . . .
C16 C 0.62545(14) 0.5410(2) 0.65333(16) 0.0362(8) Uani 1 1 d . . . . .
C17 C 0.62837(17) 0.6278(3) 0.6324(2) 0.0498(9) Uani 1 1 d . . . . .
H17 H 0.656445 0.644844 0.594577 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5910(2) 0.6912(3) 0.6655(2) 0.0646(12) Uani 1 1 d . . . . .
H18 H 0.593898 0.751194 0.650888 0.077 Uiso 1 1 calc R . . . .
C19 C 0.54970(19) 0.6664(3) 0.7195(2) 0.0646(13) Uani 1 1 d . . . . .
H19 H 0.523738 0.709292 0.742162 0.078 Uiso 1 1 calc R . . . .
C20 C 0.54607(18) 0.5807(3) 0.7404(2) 0.0606(11) Uani 1 1 d . . . . .
H20 H 0.517823 0.563954 0.778128 0.073 Uiso 1 1 calc R . . . .
C21 C 0.58287(16) 0.5181(3) 0.70762(18) 0.0482(9) Uani 1 1 d . . . . .
H21 H 0.579188 0.458215 0.722215 0.058 Uiso 1 1 calc R . . . .
C22 C 0.74144(14) 0.4489(2) 0.66068(16) 0.0366(7) Uani 1 1 d . . . . .
C23 C 0.73796(16) 0.4444(3) 0.73704(18) 0.0490(9) Uani 1 1 d . . . . .
H23 H 0.699035 0.452862 0.760983 0.059 Uiso 1 1 calc R . . . .
C24 C 0.79087(19) 0.4276(3) 0.7780(2) 0.0618(11) Uani 1 1 d . . . . .
H24 H 0.787725 0.422284 0.829787 0.074 Uiso 1 1 calc R . . . .
C25 C 0.84764(19) 0.4184(3) 0.7448(2) 0.0608(11) Uani 1 1 d . . . . .
H25 H 0.883907 0.408064 0.773560 0.073 Uiso 1 1 calc R . . . .
C26 C 0.85211(17) 0.4243(3) 0.6698(2) 0.0556(10) Uani 1 1 d . . . . .
H26 H 0.891645 0.418417 0.646725 0.067 Uiso 1 1 calc R . . . .
C27 C 0.79924(15) 0.4387(2) 0.62760(19) 0.0451(9) Uani 1 1 d . . . . .
H27 H 0.802664 0.441682 0.575667 0.054 Uiso 1 1 calc R . . . .
C28 C 0.60933(16) 0.2727(2) 0.73696(16) 0.0461(9) Uani 1 1 d . . . . .
H28A H 0.640173 0.313959 0.756880 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.609298 0.218591 0.766340 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.567812 0.299738 0.738616 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.70750(16) 0.2017(3) 0.65265(18) 0.0481(9) Uani 1 1 d . . . . .
H29A H 0.721190 0.176095 0.605950 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.707311 0.155925 0.690614 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.736180 0.248966 0.666962 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.58613(17) 0.1451(2) 0.62790(19) 0.0496(9) Uani 1 1 d . . . . .
H30A H 0.541307 0.157952 0.627009 0.074 Uiso 1 1 calc GR . . . .
H30B H 0.595181 0.103857 0.667901 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.598576 0.118751 0.581029 0.074 Uiso 1 1 calc GR . . . .


_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
I1 Co1 2.5934(5) . ?
Co1 P1 2.1748(9) . ?
Co1 P2 2.1567(9) . ?
Co1 P3 2.2247(9) . ?
Co1 C14 2.064(3) . ?
P1 O1 1.628(2) . ?
P1 C1 1.817(4) . ?
P1 C7 1.809(3) . ?
P2 O2 1.619(2) . ?
P2 C16 1.821(3) . ?
P2 C22 1.817(3) . ?
P3 C28 1.821(3) . ?
P3 C29 1.819(3) . ?
P3 C30 1.811(4) . ?
O1 C13 1.448(4) . ?
O2 C15 1.457(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.381(5) . ?
C7 C8 1.394(4) . ?
C7 C12 1.386(4) . ?
C8 C9 1.382(5) . ?
C9 C10 1.374(5) . ?
C10 C11 1.373(5) . ?
C11 C12 1.383(4) . ?
C13 C14 1.513(4) . ?
C14 C15 1.523(4) . ?
C16 C17 1.373(5) . ?
C16 C21 1.390(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.376(6) . ?
C19 C20 1.358(6) . ?
C20 C21 1.372(5) . ?
C22 C23 1.395(4) . ?
C22 C27 1.386(4) . ?
C23 C24 1.380(5) . ?
C24 C25 1.365(6) . ?
C25 C26 1.373(5) . ?
C26 C27 1.387(5) . ?

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
P1 Co1 I1 115.68(3) . . ?
P1 Co1 P3 100.74(4) . . ?
P2 Co1 I1 125.05(3) . . ?
P2 Co1 P1 114.07(4) . . ?
P2 Co1 P3 102.28(3) . . ?
P3 Co1 I1 90.09(3) . . ?
C14 Co1 I1 91.32(9) . . ?
C14 Co1 P1 78.98(9) . . ?
C14 Co1 P2 76.59(9) . . ?
C14 Co1 P3 178.54(9) . . ?
O1 P1 Co1 106.10(9) . . ?
O1 P1 C1 99.89(13) . . ?
O1 P1 C7 102.29(13) . . ?
C1 P1 Co1 118.57(10) . . ?
C7 P1 Co1 124.12(11) . . ?
C7 P1 C1 102.19(15) . . ?
O2 P2 Co1 108.70(9) . . ?
O2 P2 C16 102.38(14) . . ?
O2 P2 C22 99.72(13) . . ?
C16 P2 Co1 110.64(11) . . ?
C22 P2 Co1 128.77(12) . . ?
C22 P2 C16 103.38(14) . . ?
C28 P3 Co1 114.41(12) . . ?
C29 P3 Co1 119.70(12) . . ?
C29 P3 C28 101.48(15) . . ?
C30 P3 Co1 116.90(12) . . ?
C30 P3 C28 101.77(17) . . ?
C30 P3 C29 99.75(18) . . ?
C13 O1 P1 113.80(17) . . ?
C15 O2 P2 111.17(18) . . ?
C2 C1 P1 117.9(3) . . ?
C2 C1 C6 118.7(3) . . ?
C6 C1 P1 123.2(3) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 C4 119.2(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 120.0(4) . . ?
C5 C6 C1 120.5(3) . . ?
C8 C7 P1 121.1(2) . . ?
C12 C7 P1 121.1(2) . . ?
C12 C7 C8 117.8(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 119.3(3) . . ?
C10 C11 C12 120.6(3) . . ?
C11 C12 C7 120.9(3) . . ?
O1 C13 C14 110.3(2) . . ?
C13 C14 Co1 109.0(2) . . ?
C13 C14 C15 109.4(2) . . ?
C15 C14 Co1 113.4(2) . . ?
O2 C15 C14 112.1(2) . . ?
C17 C16 P2 120.0(3) . . ?
C17 C16 C21 117.9(3) . . ?
C21 C16 P2 121.9(3) . . ?
C16 C17 C18 121.2(4) . . ?
C19 C18 C17 119.5(4) . . ?
C20 C19 C18 120.0(4) . . ?
C19 C20 C21 120.5(4) . . ?
C20 C21 C16 121.0(4) . . ?
C23 C22 P2 121.1(2) . . ?
C27 C22 P2 120.2(2) . . ?
C27 C22 C23 118.4(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 120.8(4) . . ?
C24 C25 C26 119.7(4) . . ?
C25 C26 C27 120.4(4) . . ?
C22 C27 C26 120.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_191009c
_database_code_depnum_ccdc_archive 'CCDC 1958714'
loop_
_audit_author_name
_audit_author_address
Wei
;Shandong university
China
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H48 Cl1.007 Co N2 O3 P2 Si'
_chemical_formula_sum            'C43 H48 Cl Co N2 O3 P2 Si'
_chemical_formula_weight         825.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.7134(2)
_cell_length_b                   12.4172(2)
_cell_length_c                   22.7388(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.7760(10)
_cell_angle_gamma                90
_cell_volume                     4718.63(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10511
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.6560
_cell_measurement_theta_min      2.6130
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25008
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  24.00   1.00    0.30    --  -48.45  96.00  43.00  104
  2  ω      9.00  46.00   1.00    0.30    --   48.45 -96.00 -65.00   37
  3  ω   -120.00 -33.00   1.00    0.30    --  -48.45 -57.00 -60.00   87
  4  ω   -159.00 -81.00   1.00    3.00    --  -86.25 -96.00 -65.00   78
  5  ω    -72.00 -47.00   1.00    3.00    --  -86.25  96.00  43.00   25
  6  ω     67.00 109.00   1.00    3.00    --  106.49 -96.00 -65.00   42
  7  ω    105.00 178.00   1.00    3.00    --  106.49  96.00  43.00   73
  8  ω     36.00  89.00   1.00    3.00    --  106.49 -57.00  60.00   53
  9  ω     96.00 121.00   1.00    3.00    --  106.49 -57.00  60.00   25
 10  ω     86.00 178.00   1.00    3.00    --  106.49  77.00 120.00   92
 11  ω     34.00 117.00   1.00    3.00    --  106.49-125.00 -90.00   83
 12  ω     94.00 178.00   1.00    3.00    --  106.49 125.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6664
_reflns_number_total             8225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0934P)²+2.2768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl1A \\sim Cl1C: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
Uanis(Cl1B) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl1C) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
3. Others
 1*[Sof(Cl1A)]+1*[Sof(Cl1B)]+1*[Sof(Cl1C)]=1 with esd of 0.001
4.a Ternary CH refined with riding coordinates:
 C30(H30)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.70269(3) 0.24773(4) 0.60625(2) 0.03673(15) Uani 1 1 d . . . . .
P1 P 0.59276(5) 0.29304(7) 0.64614(3) 0.0415(2) Uani 1 1 d . . . . .
P2 P 0.74145(5) 0.08700(7) 0.62580(3) 0.0405(2) Uani 1 1 d . . . . .
Si1 Si 0.79094(5) 0.35789(7) 0.57025(3) 0.0387(2) Uani 1 1 d . . . . .
O1 O 0.63619(16) 0.2125(3) 0.48994(11) 0.0638(7) Uani 1 1 d . . . . .
O2 O 0.60555(14) 0.3003(2) 0.71697(9) 0.0529(6) Uani 1 1 d . . . . .
O3 O 0.79853(14) 0.0883(2) 0.68461(10) 0.0515(6) Uani 1 1 d . . . . .
N1 N 0.77940(16) 0.5041(2) 0.55325(11) 0.0426(6) Uani 1 1 d . . . . .
N2 N 0.81248(15) 0.3822(2) 0.49179(11) 0.0416(6) Uani 1 1 d . . . . .
C1 C 0.6637(2) 0.2273(3) 0.53630(15) 0.0469(8) Uani 1 1 d . . . . .
C2 C 0.7708(2) 0.6064(3) 0.58666(15) 0.0490(8) Uani 1 1 d . . . . .
C3 C 0.7450(3) 0.5743(3) 0.64837(16) 0.0597(10) Uani 1 1 d . . . . .
H3A H 0.691807 0.541069 0.646291 0.090 Uiso 1 1 calc R U . . .
H3B H 0.743037 0.638457 0.673395 0.090 Uiso 1 1 calc R U . . .
H3C H 0.783438 0.522719 0.665021 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8534(2) 0.6616(3) 0.59051(18) 0.0637(10) Uani 1 1 d . . . . .
H4A H 0.892198 0.612291 0.608748 0.095 Uiso 1 1 calc R U . . .
H4B H 0.849425 0.727071 0.614348 0.095 Uiso 1 1 calc R U . . .
H4C H 0.870953 0.680456 0.550884 0.095 Uiso 1 1 calc R U . . .
C5 C 0.7105(3) 0.6824(3) 0.55878(18) 0.0614(10) Uani 1 1 d . . . . .
H5A H 0.730940 0.708605 0.521225 0.092 Uiso 1 1 calc R U . . .
H5B H 0.701480 0.743516 0.585127 0.092 Uiso 1 1 calc R U . . .
H5C H 0.659872 0.644165 0.551931 0.092 Uiso 1 1 calc R U . . .
C6 C 0.79686(17) 0.4868(3) 0.49677(13) 0.0405(7) Uani 1 1 d . . . . .
C7 C 0.79383(19) 0.5671(3) 0.44812(13) 0.0436(7) Uani 1 1 d . . . . .
C8 C 0.7212(2) 0.5862(3) 0.41968(16) 0.0539(8) Uani 1 1 d . . . . .
H8 H 0.674222 0.549919 0.432000 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7174(3) 0.6581(4) 0.37339(17) 0.0650(10) Uani 1 1 d . . . . .
H9 H 0.667598 0.672510 0.354360 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7855(3) 0.7089(4) 0.35483(17) 0.0678(11) Uani 1 1 d . . . . .
H10 H 0.782775 0.757071 0.322390 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8576(3) 0.6905(3) 0.38293(17) 0.0620(10) Uani 1 1 d . . . . .
H11 H 0.904413 0.726279 0.369951 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8623(2) 0.6203(3) 0.42991(15) 0.0520(8) Uani 1 1 d . . . . .
H12 H 0.911933 0.608410 0.449658 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8436(2) 0.3196(3) 0.44121(14) 0.0498(8) Uani 1 1 d . . . . .
C14 C 0.7896(3) 0.3292(4) 0.38749(16) 0.0718(12) Uani 1 1 d . . . . .
H14A H 0.735043 0.308274 0.397771 0.108 Uiso 1 1 calc R U . . .
H14B H 0.809200 0.281613 0.356428 0.108 Uiso 1 1 calc R U . . .
H14C H 0.789729 0.403790 0.373470 0.108 Uiso 1 1 calc R U . . .
C15 C 0.9288(3) 0.3554(4) 0.4283(2) 0.0806(14) Uani 1 1 d . . . . .
H15A H 0.927806 0.427475 0.410767 0.121 Uiso 1 1 calc R U . . .
H15B H 0.953300 0.304636 0.400903 0.121 Uiso 1 1 calc R U . . .
H15C H 0.960214 0.357147 0.465043 0.121 Uiso 1 1 calc R U . . .
C16 C 0.8455(3) 0.2022(3) 0.46083(18) 0.0663(11) Uani 1 1 d . . . . .
H16A H 0.881647 0.194609 0.494902 0.100 Uiso 1 1 calc R U . . .
H16B H 0.864664 0.157052 0.428575 0.100 Uiso 1 1 calc R U . . .
H16C H 0.791559 0.179397 0.471637 0.100 Uiso 1 1 calc R U . . .
C17 C 0.53896(18) 0.4190(3) 0.63315(14) 0.0444(7) Uani 1 1 d . . . . .
C18 C 0.4845(2) 0.4566(3) 0.67411(17) 0.0595(9) Uani 1 1 d . . . . .
H18 H 0.477842 0.419537 0.710260 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4398(2) 0.5486(4) 0.6619(2) 0.0669(11) Uani 1 1 d . . . . .
H19 H 0.402481 0.573932 0.689905 0.080 Uiso 1 1 calc R U . . .
C20 C 0.4490(2) 0.6033(3) 0.61003(19) 0.0626(10) Uani 1 1 d . . . . .
H20 H 0.417846 0.665814 0.602047 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5025(2) 0.5680(3) 0.57021(18) 0.0611(9) Uani 1 1 d . . . . .
H21 H 0.509110 0.606230 0.534407 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5482(2) 0.4757(3) 0.58143(15) 0.0507(8) Uani 1 1 d . . . . .
H22 H 0.585712 0.451783 0.553281 0.061 Uiso 1 1 calc R U . . .
C23 C 0.50682(19) 0.2016(3) 0.63846(16) 0.0496(8) Uani 1 1 d . . . . .
C24 C 0.4791(2) 0.1421(3) 0.68512(19) 0.0613(10) Uani 1 1 d . . . . .
H24 H 0.503067 0.149802 0.722997 0.074 Uiso 1 1 calc R U . . .
C25 C 0.4156(3) 0.0703(4) 0.6766(3) 0.0813(14) Uani 1 1 d . . . . .
H25 H 0.396531 0.029238 0.708736 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3804(3) 0.0588(4) 0.6214(3) 0.0880(16) Uani 1 1 d . . . . .
H26 H 0.337252 0.010012 0.615512 0.106 Uiso 1 1 calc R U . . .
C27 C 0.4081(3) 0.1179(4) 0.5761(3) 0.0829(14) Uani 1 1 d . . . . .
H27 H 0.384244 0.109337 0.538217 0.099 Uiso 1 1 calc R U . . .
C28 C 0.4703(2) 0.1904(4) 0.5832(2) 0.0649(10) Uani 1 1 d . . . . .
H28 H 0.487934 0.232146 0.550902 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6811(2) 0.2537(3) 0.73533(14) 0.0505(8) Uani 1 1 d . . . . .
H29A H 0.674149 0.175225 0.741017 0.061 Uiso 1 1 calc R U . . .
H29B H 0.697649 0.285226 0.773600 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7471(2) 0.2728(3) 0.69072(13) 0.0455(7) Uani 1 1 d . . . . .
H30 H 0.766420 0.348784 0.694286 0.055 Uiso 1 1 calc R U . . .
C31 C 0.8160(2) 0.1965(3) 0.70454(14) 0.0480(8) Uani 1 1 d . . . . .
H31A H 0.865005 0.222777 0.685180 0.058 Uiso 1 1 calc R U . . .
H31B H 0.826314 0.195689 0.747519 0.058 Uiso 1 1 calc R U . . .
C32 C 0.67125(19) -0.0198(3) 0.64516(15) 0.0461(7) Uani 1 1 d . . . . .
C33 C 0.6852(2) -0.0862(3) 0.69331(15) 0.0539(8) Uani 1 1 d . . . . .
H33 H 0.731327 -0.074897 0.717397 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6330(3) -0.1684(3) 0.70666(17) 0.0634(11) Uani 1 1 d . . . . .
H34 H 0.642726 -0.212922 0.739979 0.076 Uiso 1 1 calc R U . . .
C35 C 0.5665(3) -0.1856(3) 0.67126(19) 0.0682(12) Uani 1 1 d . . . . .
H35 H 0.530566 -0.242369 0.680171 0.082 Uiso 1 1 calc R U . . .
C36 C 0.5519(2) -0.1212(3) 0.62333(18) 0.0615(10) Uani 1 1 d . . . . .
H36 H 0.506190 -0.133792 0.599014 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6040(2) -0.0373(3) 0.61023(17) 0.0525(8) Uani 1 1 d . . . . .
H37 H 0.593436 0.007909 0.577323 0.063 Uiso 1 1 calc R U . . .
C38 C 0.80439(18) 0.0119(3) 0.57492(14) 0.0425(7) Uani 1 1 d . . . . .
C39 C 0.8856(2) -0.0014(3) 0.58628(16) 0.0536(8) Uani 1 1 d . . . . .
H39 H 0.909329 0.027621 0.621022 0.064 Uiso 1 1 calc R U . . .
C40 C 0.9322(2) -0.0580(4) 0.54615(19) 0.0635(10) Uani 1 1 d . . . . .
H40 H 0.987634 -0.067631 0.554150 0.076 Uiso 1 1 calc R U . . .
C41 C 0.8996(2) -0.0997(3) 0.49560(18) 0.0605(10) Uani 1 1 d . . . . .
H41 H 0.932255 -0.137766 0.468768 0.073 Uiso 1 1 calc R U . . .
C42 C 0.8198(2) -0.0863(3) 0.48393(17) 0.0555(9) Uani 1 1 d . . . . .
H42 H 0.797002 -0.115567 0.448928 0.067 Uiso 1 1 calc R U . . .
C43 C 0.7716(2) -0.0301(3) 0.52286(16) 0.0523(8) Uani 1 1 d . . . . .
H43 H 0.716311 -0.020254 0.514054 0.063 Uiso 1 1 calc R U . . .
Cl1A Cl 0.9144(3) 0.3644(9) 0.6037(3) 0.0336(10) Uani 0.56(2) 1 d . U P . .
Cl1B Cl 0.9091(7) 0.3870(12) 0.6109(5) 0.0264(12) Uani 0.21(2) 1 d . U P . .
Cl1C Cl 0.9193(6) 0.3388(10) 0.5978(4) 0.0264(11) Uani 0.235(19) 1 d . U P . .


_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 P1 2.1354(9) . ?
Co1 P2 2.1431(10) . ?
Co1 Si1 2.1793(9) . ?
Co1 C1 1.729(3) . ?
Co1 C30 2.073(3) . ?
P1 O2 1.624(2) . ?
P1 C17 1.826(4) . ?
P1 C23 1.837(4) . ?
P2 O3 1.632(2) . ?
P2 C32 1.828(3) . ?
P2 C38 1.830(3) . ?
Si1 N1 1.866(3) . ?
Si1 N2 1.850(2) . ?
Si1 Cl1A 2.191(4) . ?
Si1 Cl1B 2.199(11) . ?
Si1 Cl1C 2.240(10) . ?
O1 C1 1.159(4) . ?
O2 C29 1.446(4) . ?
O3 C31 1.446(4) . ?
N1 C2 1.488(4) . ?
N1 C6 1.338(4) . ?
N2 C6 1.330(4) . ?
N2 C13 1.488(4) . ?
C2 C3 1.527(5) . ?
C2 C4 1.542(5) . ?
C2 C5 1.514(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.489(4) . ?
C7 C8 1.389(5) . ?
C7 C12 1.389(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.513(5) . ?
C13 C15 1.525(5) . ?
C13 C16 1.525(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 1.392(5) . ?
C17 C22 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.355(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(5) . ?
C23 C28 1.396(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.352(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(6) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.521(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.388(5) . ?
C32 C37 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(5) . ?
C38 C43 1.399(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.367(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C43 H43 0.9500 . ?
Cl1B Cl1C 0.69(2) . ?

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
P1 Co1 P2 114.62(4) . . ?
P1 Co1 Si1 125.79(4) . . ?
P2 Co1 Si1 117.27(4) . . ?
C1 Co1 P1 96.53(11) . . ?
C1 Co1 P2 99.40(13) . . ?
C1 Co1 Si1 89.72(12) . . ?
C1 Co1 C30 178.84(14) . . ?
C30 Co1 P1 82.31(10) . . ?
C30 Co1 P2 81.04(11) . . ?
C30 Co1 Si1 91.03(10) . . ?
O2 P1 Co1 109.48(9) . . ?
O2 P1 C17 99.83(14) . . ?
O2 P1 C23 102.76(15) . . ?
C17 P1 Co1 125.56(11) . . ?
C17 P1 C23 97.53(15) . . ?
C23 P1 Co1 118.23(11) . . ?
O3 P2 Co1 109.41(10) . . ?
O3 P2 C32 100.37(15) . . ?
O3 P2 C38 100.86(14) . . ?
C32 P2 Co1 122.15(11) . . ?
C32 P2 C38 99.15(14) . . ?
C38 P2 Co1 121.21(11) . . ?
Co1 Si1 Cl1A 122.12(13) . . ?
Co1 Si1 Cl1B 123.6(3) . . ?
Co1 Si1 Cl1C 118.6(2) . . ?
N1 Si1 Co1 128.32(9) . . ?
N1 Si1 Cl1A 97.5(3) . . ?
N1 Si1 Cl1B 91.0(4) . . ?
N1 Si1 Cl1C 104.9(3) . . ?
N2 Si1 Co1 127.32(10) . . ?
N2 Si1 N1 70.26(12) . . ?
N2 Si1 Cl1A 97.73(18) . . ?
N2 Si1 Cl1B 101.2(3) . . ?
N2 Si1 Cl1C 95.1(3) . . ?
Cl1A Si1 Cl1B 8.8(3) . . ?
Cl1A Si1 Cl1C 9.2(3) . . ?
Cl1B Si1 Cl1C 17.9(5) . . ?
C29 O2 P1 111.52(19) . . ?
C31 O3 P2 112.3(2) . . ?
C2 N1 Si1 137.3(2) . . ?
C6 N1 Si1 91.1(2) . . ?
C6 N1 C2 130.6(3) . . ?
C6 N2 Si1 92.08(19) . . ?
C6 N2 C13 130.3(3) . . ?
C13 N2 Si1 137.3(2) . . ?
O1 C1 Co1 178.5(3) . . ?
N1 C2 C3 106.1(3) . . ?
N1 C2 C4 108.4(3) . . ?
N1 C2 C5 112.7(3) . . ?
C3 C2 C4 109.2(3) . . ?
C5 C2 C3 110.6(3) . . ?
C5 C2 C4 109.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 126.8(3) . . ?
N2 C6 N1 106.5(3) . . ?
N2 C6 C7 126.5(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 C6 121.3(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
N2 C13 C14 111.8(3) . . ?
N2 C13 C15 109.5(3) . . ?
N2 C13 C16 106.2(3) . . ?
C14 C13 C15 111.7(3) . . ?
C14 C13 C16 108.7(4) . . ?
C16 C13 C15 108.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 120.3(3) . . ?
C22 C17 P1 120.9(2) . . ?
C22 C17 C18 118.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.4(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 P1 121.9(3) . . ?
C24 C23 C28 119.4(4) . . ?
C28 C23 P1 118.6(3) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.9(5) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 H28 120.3 . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 H28 120.3 . . ?
O2 C29 H29A 109.1 . . ?
O2 C29 H29B 109.1 . . ?
O2 C29 C30 112.4(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
Co1 C30 H30 109.1 . . ?
C29 C30 Co1 109.8(2) . . ?
C29 C30 H30 109.1 . . ?
C31 C30 Co1 111.0(2) . . ?
C31 C30 C29 108.5(3) . . ?
C31 C30 H30 109.1 . . ?
O3 C31 C30 111.4(3) . . ?
O3 C31 H31A 109.4 . . ?
O3 C31 H31B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 P2 121.3(3) . . ?
C37 C32 P2 119.6(3) . . ?
C37 C32 C33 119.0(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 120.0(4) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P2 120.8(3) . . ?
C39 C38 C43 119.0(3) . . ?
C43 C38 P2 120.2(2) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(4) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
Cl1C Cl1B Si1 84.3(15) . . ?
Cl1B Cl1C Si1 77.7(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 O2 C29 -11.8(3) . . . . ?
Co1 P1 C17 C18 -158.5(2) . . . . ?
Co1 P1 C17 C22 24.9(3) . . . . ?
Co1 P1 C23 C24 108.4(3) . . . . ?
Co1 P1 C23 C28 -69.8(3) . . . . ?
Co1 P2 O3 C31 -6.6(2) . . . . ?
Co1 P2 C32 C33 -132.4(3) . . . . ?
Co1 P2 C32 C37 49.7(3) . . . . ?
Co1 P2 C38 C39 103.9(3) . . . . ?
Co1 P2 C38 C43 -74.1(3) . . . . ?
Co1 Si1 N1 C2 69.9(3) . . . . ?
Co1 Si1 N1 C6 -121.10(16) . . . . ?
Co1 Si1 N2 C6 122.27(17) . . . . ?
Co1 Si1 N2 C13 -63.8(3) . . . . ?
Co1 C30 C31 O3 -43.7(3) . . . . ?
P1 O2 C29 C30 35.1(4) . . . . ?
P1 C17 C18 C19 -175.6(3) . . . . ?
P1 C17 C22 C21 175.5(3) . . . . ?
P1 C23 C24 C25 -177.4(3) . . . . ?
P1 C23 C28 C27 176.8(3) . . . . ?
P2 O3 C31 C30 31.6(3) . . . . ?
P2 C32 C33 C34 -178.2(3) . . . . ?
P2 C32 C37 C36 177.5(3) . . . . ?
P2 C38 C39 C40 -179.2(3) . . . . ?
P2 C38 C43 C42 179.4(3) . . . . ?
Si1 N1 C2 C3 -18.3(5) . . . . ?
Si1 N1 C2 C4 98.8(3) . . . . ?
Si1 N1 C2 C5 -139.5(3) . . . . ?
Si1 N1 C6 N2 -1.9(2) . . . . ?
Si1 N1 C6 C7 174.2(3) . . . . ?
Si1 N2 C6 N1 1.9(2) . . . . ?
Si1 N2 C6 C7 -174.2(3) . . . . ?
Si1 N2 C13 C14 129.0(3) . . . . ?
Si1 N2 C13 C15 -106.6(4) . . . . ?
Si1 N2 C13 C16 10.5(5) . . . . ?
O2 P1 C17 C18 -35.9(3) . . . . ?
O2 P1 C17 C22 147.6(3) . . . . ?
O2 P1 C23 C24 -12.3(3) . . . . ?
O2 P1 C23 C28 169.5(3) . . . . ?
O2 C29 C30 Co1 -42.8(4) . . . . ?
O2 C29 C30 C31 -164.4(3) . . . . ?
O3 P2 C32 C33 -11.5(3) . . . . ?
O3 P2 C32 C37 170.6(3) . . . . ?
O3 P2 C38 C39 -16.9(3) . . . . ?
O3 P2 C38 C43 165.2(3) . . . . ?
N1 Si1 N2 C6 -1.42(18) . . . . ?
N1 Si1 N2 C13 172.5(4) . . . . ?
N1 C6 C7 C8 -84.3(4) . . . . ?
N1 C6 C7 C12 97.5(4) . . . . ?
N2 Si1 N1 C2 -167.5(3) . . . . ?
N2 Si1 N1 C6 1.41(18) . . . . ?
N2 C6 C7 C8 91.0(4) . . . . ?
N2 C6 C7 C12 -87.2(4) . . . . ?
C2 N1 C6 N2 168.2(3) . . . . ?
C2 N1 C6 C7 -15.7(5) . . . . ?
C6 N1 C2 C3 176.3(3) . . . . ?
C6 N1 C2 C4 -66.6(4) . . . . ?
C6 N1 C2 C5 55.1(4) . . . . ?
C6 N2 C13 C14 -59.0(5) . . . . ?
C6 N2 C13 C15 65.4(5) . . . . ?
C6 N2 C13 C16 -177.5(3) . . . . ?
C6 C7 C8 C9 -178.3(3) . . . . ?
C6 C7 C12 C11 177.1(3) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C8 C7 C12 C11 -1.1(5) . . . . ?
C8 C9 C10 C11 -1.5(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C7 0.9(6) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
C13 N2 C6 N1 -172.6(3) . . . . ?
C13 N2 C6 C7 11.3(5) . . . . ?
C17 P1 O2 C29 -145.3(2) . . . . ?
C17 P1 C23 C24 -114.2(3) . . . . ?
C17 P1 C23 C28 67.6(3) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C17 C22 C21 -1.0(5) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C17 0.3(6) . . . . ?
C22 C17 C18 C19 1.0(5) . . . . ?
C23 P1 O2 C29 114.6(2) . . . . ?
C23 P1 C17 C18 68.6(3) . . . . ?
C23 P1 C17 C22 -108.0(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C23 C28 C27 -1.5(6) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 C23 1.4(7) . . . . ?
C28 C23 C24 C25 0.8(6) . . . . ?
C29 C30 C31 O3 77.1(3) . . . . ?
C32 P2 O3 C31 -136.3(2) . . . . ?
C32 P2 C38 C39 -119.4(3) . . . . ?
C32 P2 C38 C43 62.6(3) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C32 C37 C36 -0.5(5) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C35 C36 C37 C32 0.9(6) . . . . ?
C37 C32 C33 C34 -0.3(5) . . . . ?
C38 P2 O3 C31 122.2(2) . . . . ?
C38 P2 C32 C33 91.5(3) . . . . ?
C38 P2 C32 C37 -86.5(3) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C39 C38 C43 C42 1.4(5) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 C38 -1.0(6) . . . . ?
C43 C38 C39 C40 -1.2(5) . . . . ?
Cl1A Si1 N1 C2 -72.0(4) . . . . ?
Cl1A Si1 N1 C6 97.0(3) . . . . ?
Cl1A Si1 N2 C6 -96.6(4) . . . . ?
Cl1A Si1 N2 C13 77.3(5) . . . . ?
Cl1B Si1 N1 C2 -66.0(5) . . . . ?
Cl1B Si1 N1 C6 102.9(4) . . . . ?
Cl1B Si1 N2 C6 -88.4(4) . . . . ?
Cl1B Si1 N2 C13 85.5(5) . . . . ?
Cl1C Si1 N1 C2 -77.4(4) . . . . ?
Cl1C Si1 N1 C6 91.5(3) . . . . ?
Cl1C Si1 N2 C6 -105.4(4) . . . . ?
Cl1C Si1 N2 C13 68.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.663 0.250 445.9 82.6 '2 (C5 H12)'
2 0.000 -0.950 0.750 445.9 82.6 '2 (C5 H12)'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_sun57
_database_code_depnum_ccdc_archive 'CCDC 1947320'
loop_
_audit_author_name
_audit_author_address
wei
;Shandong university
China
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H59 Cl Co N2 O2 P3 Si'
_chemical_formula_sum            'C46 H59 Cl Co N2 O2 P3 Si'
_chemical_formula_weight         887.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6670 2.8830 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2150 0.2490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.6916(5)
_cell_length_b                   13.9509(8)
_cell_length_c                   47.3618(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9046.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20644
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.34
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_T_max  0.6015
_exptl_absorpt_correction_T_min  0.1210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            31022
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.567
_diffrn_reflns_theta_min         3.244
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8488
_reflns_number_total             10660
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48566(2) 0.28963(2) 0.36319(2) 0.02343(7) Uani 1 1 d . . . . .
Cl1 Cl 0.55291(4) 0.12110(3) 0.42428(2) 0.04273(12) Uani 1 1 d . . . . .
P1 P 0.56919(3) 0.35901(3) 0.33044(2) 0.02915(10) Uani 1 1 d . . . . .
P2 P 0.32974(3) 0.31197(3) 0.36292(2) 0.02790(10) Uani 1 1 d . . . . .
P3 P 0.49380(3) 0.14298(3) 0.34661(2) 0.03085(10) Uani 1 1 d . . . . .
Si1 Si 0.55446(3) 0.26023(3) 0.40370(2) 0.02512(10) Uani 1 1 d . . . . .
O1 O 0.61636(9) 0.45708(9) 0.34369(3) 0.0393(3) Uani 1 1 d . . . . .
O2 O 0.31018(9) 0.42755(9) 0.36642(3) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.54588(9) 0.33165(10) 0.43775(3) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.68032(10) 0.29382(10) 0.41756(3) 0.0306(3) Uani 1 1 d . . . . .
C1 C 0.47126(12) 0.36475(13) 0.45833(4) 0.0322(4) Uani 1 1 d . . . . .
C2 C 0.37267(13) 0.33882(16) 0.44557(4) 0.0423(5) Uani 1 1 d . . . . .
H2A H 0.3632 0.3746 0.4280 0.063 Uiso 1 1 calc GR . . . .
H2B H 0.3206 0.3552 0.4589 0.063 Uiso 1 1 calc GR . . . .
H2C H 0.3707 0.2699 0.4416 0.063 Uiso 1 1 calc GR . . . .
C3 C 0.48178(15) 0.31254(16) 0.48655(4) 0.0448(5) Uani 1 1 d . . . . .
H3A H 0.4843 0.2432 0.4832 0.067 Uiso 1 1 calc GR . . . .
H3B H 0.4257 0.3277 0.4986 0.067 Uiso 1 1 calc GR . . . .
H3C H 0.5421 0.3332 0.4959 0.067 Uiso 1 1 calc GR . . . .
C4 C 0.47648(14) 0.47328(15) 0.46231(4) 0.0420(4) Uani 1 1 d . . . . .
H4A H 0.5373 0.4900 0.4720 0.063 Uiso 1 1 calc GR . . . .
H4B H 0.4207 0.4947 0.4736 0.063 Uiso 1 1 calc GR . . . .
H4C H 0.4748 0.5048 0.4438 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.64297(11) 0.33920(12) 0.43977(4) 0.0275(3) Uani 1 1 d . . . . .
C6 C 0.70033(12) 0.38818(12) 0.46215(4) 0.0302(3) Uani 1 1 d . . . . .
C7 C 0.72700(13) 0.34086(14) 0.48681(4) 0.0373(4) Uani 1 1 d . . . . .
H7 H 0.7052 0.2771 0.4900 0.045 Uiso 1 1 calc R . . . .
C8 C 0.78484(14) 0.38586(15) 0.50664(4) 0.0418(4) Uani 1 1 d . . . . .
H8 H 0.8023 0.3525 0.5234 0.050 Uiso 1 1 calc R . . . .
C9 C 0.81797(13) 0.47856(15) 0.50268(4) 0.0413(4) Uani 1 1 d . . . . .
C10 C 0.79047(14) 0.52574(14) 0.47825(4) 0.0405(4) Uani 1 1 d . . . . .
H10 H 0.8118 0.5897 0.4752 0.049 Uiso 1 1 calc R . . . .
C11 C 0.73244(13) 0.48141(13) 0.45817(4) 0.0363(4) Uani 1 1 d . . . . .
H11 H 0.7145 0.5152 0.4415 0.044 Uiso 1 1 calc R . . . .
C12 C 0.88175(16) 0.52728(19) 0.52444(5) 0.0591(6) Uani 1 1 d . . . . .
H12A H 0.8407 0.5534 0.5396 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.9183 0.5795 0.5155 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.9276 0.4806 0.5324 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.78417(12) 0.27796(13) 0.40982(4) 0.0341(4) Uani 1 1 d . . . . .
C14 C 0.84296(13) 0.23679(16) 0.43428(5) 0.0467(5) Uani 1 1 d . . . . .
H14A H 0.8553 0.2872 0.4482 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.9053 0.2120 0.4272 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.8061 0.1846 0.4431 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.83118(14) 0.37159(14) 0.39973(5) 0.0418(4) Uani 1 1 d . . . . .
H15A H 0.7889 0.4021 0.3857 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.8949 0.3577 0.3912 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.8399 0.4149 0.4158 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.78143(14) 0.20583(14) 0.38585(5) 0.0443(5) Uani 1 1 d . . . . .
H16A H 0.7587 0.1439 0.3930 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.8471 0.1985 0.3779 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.7368 0.2285 0.3711 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.68024(13) 0.31294(13) 0.31330(4) 0.0340(4) Uani 1 1 d . . . . .
C18 C 0.77187(14) 0.33503(17) 0.32381(5) 0.0482(5) Uani 1 1 d . . . . .
H18 H 0.7775 0.3780 0.3393 0.058 Uiso 1 1 calc R . . . .
C19 C 0.85535(16) 0.29563(19) 0.31222(6) 0.0613(7) Uani 1 1 d . . . . .
H19 H 0.9176 0.3116 0.3198 0.074 Uiso 1 1 calc R . . . .
C20 C 0.84848(17) 0.23342(18) 0.28979(6) 0.0603(6) Uani 1 1 d . . . . .
H20 H 0.9057 0.2048 0.2822 0.072 Uiso 1 1 calc R . . . .
C21 C 0.75866(17) 0.21267(16) 0.27835(5) 0.0538(6) Uani 1 1 d . . . . .
H21 H 0.7539 0.1708 0.2626 0.065 Uiso 1 1 calc R . . . .
C22 C 0.67538(14) 0.25289(15) 0.28980(5) 0.0443(5) Uani 1 1 d . . . . .
H22 H 0.6137 0.2394 0.2815 0.053 Uiso 1 1 calc R . . . .
C23 C 0.51451(12) 0.40993(13) 0.29814(4) 0.0325(4) Uani 1 1 d . . . . .
C24 C 0.56131(14) 0.48433(15) 0.28394(4) 0.0413(4) Uani 1 1 d . . . . .
H24 H 0.6209 0.5093 0.2911 0.050 Uiso 1 1 calc R . . . .
C25 C 0.52164(16) 0.52222(16) 0.25943(4) 0.0471(5) Uani 1 1 d . . . . .
H25 H 0.5540 0.5732 0.2500 0.057 Uiso 1 1 calc R . . . .
C26 C 0.43554(16) 0.48637(16) 0.24866(4) 0.0479(5) Uani 1 1 d . . . . .
H26 H 0.4089 0.5124 0.2318 0.057 Uiso 1 1 calc R . . . .
C27 C 0.38827(15) 0.41274(17) 0.26241(4) 0.0478(5) Uani 1 1 d . . . . .
H27 H 0.3288 0.3879 0.2551 0.057 Uiso 1 1 calc R . . . .
C28 C 0.42836(14) 0.37476(15) 0.28715(4) 0.0400(4) Uani 1 1 d . . . . .
H28 H 0.3957 0.3239 0.2965 0.048 Uiso 1 1 calc R . . . .
C29 C 0.57822(13) 0.48219(13) 0.37087(4) 0.0343(4) Uani 1 1 d . . . . .
H29A H 0.5669 0.5522 0.3716 0.041 Uiso 1 1 calc R . . . .
H29B H 0.6270 0.4660 0.3855 0.041 Uiso 1 1 calc R . . . .
C30 C 0.48383(12) 0.43081(12) 0.37731(4) 0.0292(3) Uani 1 1 d . . . . .
H30 H 0.4744 0.4303 0.3982 0.035 Uiso 1 1 calc R . . . .
C31 C 0.39802(12) 0.48294(13) 0.36402(4) 0.0326(4) Uani 1 1 d . . . . .
H31A H 0.3888 0.5455 0.3735 0.039 Uiso 1 1 calc R . . . .
H31B H 0.4121 0.4952 0.3438 0.039 Uiso 1 1 calc R . . . .
C32 C 0.24349(13) 0.28845(14) 0.33367(4) 0.0356(4) Uani 1 1 d . . . . .
C33 C 0.21270(14) 0.36129(17) 0.31598(4) 0.0454(5) Uani 1 1 d . . . . .
H33 H 0.2340 0.4251 0.3193 0.054 Uiso 1 1 calc R . . . .
C34 C 0.15037(16) 0.3418(2) 0.29322(5) 0.0589(6) Uani 1 1 d . . . . .
H34 H 0.1299 0.3923 0.2811 0.071 Uiso 1 1 calc R . . . .
C35 C 0.11870(16) 0.2495(2) 0.28839(5) 0.0613(7) Uani 1 1 d . . . . .
H35 H 0.0769 0.2363 0.2729 0.074 Uiso 1 1 calc R . . . .
C36 C 0.14749(16) 0.1763(2) 0.30602(5) 0.0593(6) Uani 1 1 d . . . . .
H36 H 0.1253 0.1128 0.3027 0.071 Uiso 1 1 calc R . . . .
C37 C 0.20917(15) 0.19577(17) 0.32865(4) 0.0463(5) Uani 1 1 d . . . . .
H37 H 0.2282 0.1452 0.3409 0.056 Uiso 1 1 calc R . . . .
C38 C 0.24680(12) 0.26834(12) 0.39068(3) 0.0292(3) Uani 1 1 d . . . . .
C39 C 0.16739(12) 0.32371(15) 0.39925(4) 0.0376(4) Uani 1 1 d . . . . .
H39 H 0.1563 0.3845 0.3908 0.045 Uiso 1 1 calc R . . . .
C40 C 0.10467(13) 0.29099(15) 0.41993(4) 0.0410(5) Uani 1 1 d . . . . .
H40 H 0.0518 0.3301 0.4259 0.049 Uiso 1 1 calc R . . . .
C41 C 0.11801(13) 0.20236(15) 0.43198(4) 0.0406(4) Uani 1 1 d . . . . .
H41 H 0.0743 0.1800 0.4461 0.049 Uiso 1 1 calc R . . . .
C42 C 0.19584(14) 0.14573(14) 0.42338(4) 0.0393(4) Uani 1 1 d . . . . .
H42 H 0.2047 0.0838 0.4313 0.047 Uiso 1 1 calc R . . . .
C43 C 0.26059(13) 0.17978(13) 0.40321(4) 0.0342(4) Uani 1 1 d . . . . .
H43 H 0.3152 0.1418 0.3979 0.041 Uiso 1 1 calc R . . . .
C44 C 0.42853(15) 0.04272(14) 0.36303(4) 0.0413(4) Uani 1 1 d . . . . .
H44A H 0.4465 0.0385 0.3830 0.062 Uiso 1 1 calc GR . . . .
H44B H 0.4462 -0.0171 0.3535 0.062 Uiso 1 1 calc GR . . . .
H44C H 0.3580 0.0531 0.3614 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.61365(14) 0.08523(14) 0.34385(5) 0.0423(4) Uani 1 1 d . . . . .
H45A H 0.6594 0.1286 0.3344 0.064 Uiso 1 1 calc GR . . . .
H45B H 0.6076 0.0259 0.3329 0.064 Uiso 1 1 calc GR . . . .
H45C H 0.6380 0.0703 0.3628 0.064 Uiso 1 1 calc GR . . . .
C46 C 0.44872(15) 0.12490(15) 0.31045(4) 0.0416(4) Uani 1 1 d . . . . .
H46A H 0.3807 0.1465 0.3092 0.062 Uiso 1 1 calc GR . . . .
H46B H 0.4524 0.0567 0.3056 0.062 Uiso 1 1 calc GR . . . .
H46C H 0.4890 0.1619 0.2972 0.062 Uiso 1 1 calc GR . . . .


_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 P1 2.1564(5) . ?
Co1 P2 2.1575(5) . ?
Co1 P3 2.1943(5) . ?
Co1 Si1 2.1762(5) . ?
Co1 C30 2.0802(16) . ?
Cl1 Si1 2.1722(6) . ?
P1 O1 1.6378(13) . ?
P1 C17 1.8396(18) . ?
P1 C23 1.8455(18) . ?
P2 O2 1.6428(13) . ?
P2 C32 1.8497(18) . ?
P2 C38 1.8409(17) . ?
P3 C44 1.833(2) . ?
P3 C45 1.833(2) . ?
P3 C46 1.838(2) . ?
Si1 N1 1.8995(14) . ?
Si1 N2 1.9028(14) . ?
O1 C29 1.433(2) . ?
O2 C31 1.434(2) . ?
N1 C1 1.486(2) . ?
N1 C5 1.337(2) . ?
N2 C5 1.330(2) . ?
N2 C13 1.485(2) . ?
C1 C2 1.523(2) . ?
C1 C3 1.529(3) . ?
C1 C4 1.527(3) . ?
C5 C6 1.486(2) . ?
C6 C7 1.391(2) . ?
C6 C11 1.386(2) . ?
C7 C8 1.379(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.383(3) . ?
C9 C12 1.512(3) . ?
C10 C11 1.385(2) . ?
C13 C14 1.523(3) . ?
C13 C15 1.533(3) . ?
C13 C16 1.517(3) . ?
C17 C18 1.384(3) . ?
C17 C22 1.395(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.375(4) . ?
C20 C21 1.375(3) . ?
C21 C22 1.382(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.380(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.378(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.398(3) . ?
C29 C30 1.509(2) . ?
C30 C31 1.518(2) . ?
C32 C33 1.383(3) . ?
C32 C37 1.396(3) . ?
C33 C34 1.402(3) . ?
C34 C35 1.378(4) . ?
C35 C36 1.376(4) . ?
C36 C37 1.391(3) . ?
C38 C39 1.394(2) . ?
C38 C43 1.384(2) . ?
C39 C40 1.380(3) . ?
C40 C41 1.374(3) . ?
C41 C42 1.388(3) . ?
C42 C43 1.387(3) . ?

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
P1 Co1 P2 117.106(19) . . ?
P1 Co1 P3 97.711(19) . . ?
P1 Co1 Si1 119.280(19) . . ?
P2 Co1 P3 100.534(19) . . ?
P2 Co1 Si1 117.436(19) . . ?
Si1 Co1 P3 96.766(19) . . ?
C30 Co1 P1 79.20(5) . . ?
C30 Co1 P2 81.56(5) . . ?
C30 Co1 P3 176.84(5) . . ?
C30 Co1 Si1 84.28(5) . . ?
O1 P1 Co1 107.98(5) . . ?
O1 P1 C17 97.76(8) . . ?
O1 P1 C23 98.97(8) . . ?
C17 P1 Co1 126.80(6) . . ?
C17 P1 C23 95.96(8) . . ?
C23 P1 Co1 123.63(6) . . ?
O2 P2 Co1 107.61(5) . . ?
O2 P2 C32 98.37(8) . . ?
O2 P2 C38 98.74(7) . . ?
C32 P2 Co1 127.63(6) . . ?
C38 P2 Co1 123.94(6) . . ?
C38 P2 C32 94.72(8) . . ?
C44 P3 Co1 122.33(7) . . ?
C44 P3 C46 97.30(9) . . ?
C45 P3 Co1 118.74(7) . . ?
C45 P3 C44 97.54(10) . . ?
C45 P3 C46 100.02(10) . . ?
C46 P3 Co1 116.39(7) . . ?
Cl1 Si1 Co1 124.05(2) . . ?
N1 Si1 Co1 128.53(5) . . ?
N1 Si1 Cl1 94.99(5) . . ?
N1 Si1 N2 68.51(6) . . ?
N2 Si1 Co1 130.53(5) . . ?
N2 Si1 Cl1 94.24(5) . . ?
C29 O1 P1 113.87(10) . . ?
C31 O2 P2 112.59(10) . . ?
C1 N1 Si1 139.70(11) . . ?
C5 N1 Si1 92.32(10) . . ?
C5 N1 C1 127.77(14) . . ?
C5 N2 Si1 92.40(10) . . ?
C5 N2 C13 129.39(15) . . ?
C13 N2 Si1 138.17(12) . . ?
N1 C1 C2 105.97(14) . . ?
N1 C1 C3 111.14(14) . . ?
N1 C1 C4 110.90(15) . . ?
C2 C1 C3 108.51(15) . . ?
C2 C1 C4 109.03(15) . . ?
C4 C1 C3 111.11(16) . . ?
N1 C5 C6 127.79(15) . . ?
N2 C5 N1 106.77(14) . . ?
N2 C5 C6 125.44(15) . . ?
C7 C6 C5 121.32(15) . . ?
C11 C6 C5 120.17(15) . . ?
C11 C6 C7 118.44(16) . . ?
C8 C7 C6 120.43(18) . . ?
C7 C8 C9 121.44(18) . . ?
C8 C9 C10 117.96(17) . . ?
C8 C9 C12 121.2(2) . . ?
C10 C9 C12 120.9(2) . . ?
C9 C10 C11 121.20(18) . . ?
C10 C11 C6 120.53(17) . . ?
N2 C13 C14 111.98(16) . . ?
N2 C13 C15 110.62(14) . . ?
N2 C13 C16 105.07(14) . . ?
C14 C13 C15 109.66(16) . . ?
C16 C13 C14 109.38(16) . . ?
C16 C13 C15 110.03(16) . . ?
C18 C17 P1 120.83(15) . . ?
C18 C17 C22 117.64(18) . . ?
C22 C17 P1 121.52(14) . . ?
C19 C18 C17 121.2(2) . . ?
C20 C19 C18 120.1(2) . . ?
C21 C20 C19 119.9(2) . . ?
C20 C21 C22 119.9(2) . . ?
C21 C22 C17 121.2(2) . . ?
C24 C23 P1 120.02(14) . . ?
C28 C23 P1 121.53(14) . . ?
C28 C23 C24 118.43(17) . . ?
C25 C24 C23 120.54(19) . . ?
C26 C25 C24 120.44(19) . . ?
C27 C26 C25 119.8(2) . . ?
C26 C27 C28 119.6(2) . . ?
C23 C28 C27 121.15(18) . . ?
O1 C29 C30 112.18(14) . . ?
C29 C30 Co1 112.00(11) . . ?
C29 C30 C31 110.58(14) . . ?
C31 C30 Co1 109.25(11) . . ?
O2 C31 C30 110.98(14) . . ?
C33 C32 P2 121.19(16) . . ?
C33 C32 C37 118.35(18) . . ?
C37 C32 P2 120.45(15) . . ?
C32 C33 C34 120.6(2) . . ?
C35 C34 C33 120.0(2) . . ?
C36 C35 C34 120.2(2) . . ?
C35 C36 C37 119.8(2) . . ?
C36 C37 C32 121.1(2) . . ?
C39 C38 P2 120.38(14) . . ?
C43 C38 P2 121.17(13) . . ?
C43 C38 C39 118.44(16) . . ?
C40 C39 C38 120.56(18) . . ?
C41 C40 C39 120.64(18) . . ?
C40 C41 C42 119.51(18) . . ?
C43 C42 C41 119.87(18) . . ?
C38 C43 C42 120.93(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
