# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_231108b_auto
_database_code_depnum_ccdc_archive 'CCDC 2306442'
loop_
_audit_author_name
_audit_author_address
'Qingshuang Li'
;shandong university
China
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H80 Cl3 Co N4 P2 Si2'
_chemical_formula_sum            'C44 H80 Cl3 Co N4 P2 Si2'
_chemical_formula_weight         948.52
_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'
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                   21.4451(2)
_cell_length_b                   10.29200(10)
_cell_length_c                   25.0566(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.3210(10)
_cell_angle_gamma                90
_cell_volume                     5249.98(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21194
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.1510
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    5.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39439
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.424
_diffrn_reflns_theta_min         3.668
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -23.00   0.50    0.50    --  -91.75  77.00   0.00  164
  2  ω    -56.00 -20.00   0.50    0.50    --  -91.75  57.00 -30.00   72
  3  ω    -64.00 -24.00   0.50    0.50    --  -91.75  57.00   0.00   80
  4  ω    -45.00 -20.00   0.50    0.50    --  -91.75  57.00  30.00   50
  5  ω    -66.00 -31.00   0.50    0.50    --  -91.75  57.00  60.00   70
  6  ω    -61.00 -19.00   0.50    0.50    --  -91.75  57.00-120.00   84
  7  ω    -66.00 -22.00   0.50    0.50    --  -91.75  57.00 -60.00   88
  8  ω   -121.00 -37.00   0.50    0.10    --  -48.42 -36.00  77.00  168
  9  ω   -121.00 -74.00   0.50    0.10    --  -48.42-125.00  30.00   94
 10  ω   -122.00 -95.00   0.50    0.50    --  -91.75 -36.00  77.00   54
 11  ω     55.00  80.00   0.50    0.10    --   48.42  36.00-126.00   50
 12  ω    113.00 141.00   0.50    0.50    --  106.65  36.00-126.00   56
 13  ω     92.00 173.00   0.50    0.50    --  106.65  57.00-120.00  162
 14  ω    129.00 170.00   0.50    0.50    --  106.65  38.00 -30.00   82
 15  ω     51.00 104.00   0.50    0.50    --  106.65 -77.00 120.00  106
 16  ω     34.00  66.00   0.50    0.50    --  106.65 -57.00 150.00   64
 17  ω     40.00  66.00   0.50    0.50    --  106.65 -57.00 120.00   52
 18  ω     37.00  63.00   0.50    0.50    --  106.65 -57.00  90.00   52
 19  ω     47.00 104.00   0.50    0.50    --  106.65 -77.00  60.00  114
 20  ω    -11.00  36.00   0.50    0.10    --   48.42 -36.00  77.00   94
 21  ω     34.00  66.00   0.50    0.50    --  106.65 -57.00-180.00   64
 22  ω     52.00  78.00   0.50    0.50    --  106.65-125.00 -30.00   52
 23  ω     86.00 111.00   0.50    0.50    --  106.65-125.00 -30.00   50
 24  ω    -39.00 -10.00   0.50    0.10    --  -48.42  36.00-126.00   58
 25  ω    -43.00  23.00   0.50    0.10    --  -48.42  38.00 -90.00  132
 26  ω    -24.00  26.00   0.50    0.10    --  -48.42  19.00  30.00  100
;
_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                9403
_reflns_number_total             10368
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10368
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+3.3138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3 \\sim C4-C3A \\sim C4-C2 \\sim C4-C2A \\sim C4-C1 \\sim C4-C1A
 with sigma of 0.02
 C3A-C1A \\sim C3A-C2A \\sim C2A-C1A
 with sigma of 0.02
 C3-C2 \\sim C3-C1 \\sim C2-C1
 with sigma of 0.02
 C5-C1 \\sim C5-C3 \\sim C5-C2
 with sigma of 0.02
 C5-C1A \\sim C5-C2A \\sim C5-C3A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C3, C2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1A, C3A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C39(H39), C37(H37), C40(H40), C9(H9), C6(H6), C7(H7), C10(H10)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C13(H13A,
 H13B,H13C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C27(H27A,H27B,H27C),
 C31(H31A,H31B,H31C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C30(H30A,H30B,
 H30C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C12(H12A,
 H12B,H12C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C2(H2A,H2B,H2C), C1(H1A,
 H1B,H1C), C3(H3A,H3B,H3C), C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC), C3A(H3AA,
 H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.73395(2) 0.49199(3) 0.48110(2) 0.01719(8) Uani 1 1 d . . . . .
Cl2 Cl 0.70470(2) 0.71663(4) 0.48206(2) 0.02162(10) Uani 1 1 d . . . . .
Cl3 Cl 0.68837(3) 0.30491(5) 0.34224(2) 0.03112(12) Uani 1 1 d . . . . .
P1 P 0.62793(2) 0.46405(5) 0.44260(2) 0.01962(11) Uani 1 1 d . . . . .
Cl1 Cl 0.82378(3) 0.32902(6) 0.62045(2) 0.03416(13) Uani 1 1 d . . . . .
Si1 Si 0.75606(3) 0.42428(5) 0.40678(2) 0.01977(12) Uani 1 1 d . . . . .
Si2 Si 0.73316(3) 0.38206(5) 0.55582(2) 0.01908(11) Uani 1 1 d . . . . .
P2 P 0.83442(3) 0.56557(6) 0.51778(2) 0.02706(12) Uani 1 1 d . . . . .
N3 N 0.68570(9) 0.41221(17) 0.60778(7) 0.0239(4) Uani 1 1 d . . . . .
N4 N 0.68544(8) 0.23344(16) 0.56349(7) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.78563(9) 0.51920(17) 0.35364(7) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.83119(9) 0.34578(18) 0.39607(7) 0.0264(4) Uani 1 1 d . . . . .
C36 C 0.54575(10) 0.2250(2) 0.58603(8) 0.0243(4) Uani 1 1 d . . . . .
H36 H 0.535293 0.255836 0.548515 0.029 Uiso 1 1 calc R U . . .
C39 C 0.57438(11) 0.1380(2) 0.69477(9) 0.0267(4) Uani 1 1 d . . . . .
H39 H 0.584668 0.109647 0.732639 0.032 Uiso 1 1 calc R U . . .
C8 C 0.87809(10) 0.4342(2) 0.32226(9) 0.0253(4) Uani 1 1 d . . . . .
C35 C 0.60954(10) 0.2370(2) 0.62204(8) 0.0224(4) Uani 1 1 d . . . . .
C37 C 0.49690(10) 0.1685(2) 0.60391(8) 0.0236(4) Uani 1 1 d . . . . .
H37 H 0.453591 0.161535 0.578427 0.028 Uiso 1 1 calc R U . . .
C40 C 0.62354(11) 0.1940(2) 0.67722(9) 0.0265(4) Uani 1 1 d . . . . .
H40 H 0.666664 0.202858 0.702847 0.032 Uiso 1 1 calc R U . . .
C38 C 0.51040(10) 0.12184(19) 0.65870(8) 0.0226(4) Uani 1 1 d . . . . .
C9 C 0.94059(11) 0.4856(2) 0.34368(9) 0.0285(5) Uani 1 1 d . . . . .
H9 H 0.955443 0.516284 0.381334 0.034 Uiso 1 1 calc R U . . .
C6 C 0.89840(11) 0.3972(2) 0.23453(9) 0.0307(5) Uani 1 1 d . . . . .
H6 H 0.883293 0.366335 0.196910 0.037 Uiso 1 1 calc R U . . .
C34 C 0.66053(10) 0.29369(19) 0.59988(8) 0.0211(4) Uani 1 1 d . . . . .
C11 C 0.83251(10) 0.4332(2) 0.35667(9) 0.0249(4) Uani 1 1 d . . . . .
C7 C 0.85724(11) 0.3886(2) 0.26755(9) 0.0301(5) Uani 1 1 d . . . . .
H7 H 0.814759 0.351363 0.252544 0.036 Uiso 1 1 calc R U . . .
C44 C 0.45918(10) 0.0531(2) 0.67951(9) 0.0245(4) Uani 1 1 d . . . . .
C28 C 0.72871(12) 0.0776(2) 0.51317(10) 0.0314(5) Uani 1 1 d . . . . .
H28A H 0.732831 -0.014464 0.504864 0.047 Uiso 1 1 calc R U . . .
H28B H 0.772548 0.115705 0.528937 0.047 Uiso 1 1 calc R U . . .
H28C H 0.704796 0.123367 0.478474 0.047 Uiso 1 1 calc R U . . .
C10 C 0.98184(11) 0.4928(2) 0.31081(10) 0.0287(5) Uani 1 1 d . . . . .
H10 H 1.024794 0.527550 0.326416 0.034 Uiso 1 1 calc R U . . .
C5 C 0.96118(10) 0.4499(2) 0.25515(9) 0.0259(4) Uani 1 1 d D . . . .
C42 C 0.39372(11) 0.0369(2) 0.63284(10) 0.0299(5) Uani 1 1 d . . . . .
H42A H 0.400613 -0.012645 0.601769 0.045 Uiso 1 1 calc R U . . .
H42B H 0.375792 0.122669 0.619244 0.045 Uiso 1 1 calc R U . . .
H42C H 0.362775 -0.009676 0.647559 0.045 Uiso 1 1 calc R U . . .
C23 C 0.57760(11) 0.5291(2) 0.48318(9) 0.0291(5) Uani 1 1 d . . . . .
H23A H 0.584479 0.477143 0.517338 0.044 Uiso 1 1 calc R U . . .
H23B H 0.531169 0.525491 0.460467 0.044 Uiso 1 1 calc R U . . .
H23C H 0.590144 0.619415 0.493505 0.044 Uiso 1 1 calc R U . . .
C25 C 0.58932(11) 0.5465(2) 0.37556(9) 0.0279(4) Uani 1 1 d . . . . .
H25A H 0.600024 0.639302 0.379590 0.042 Uiso 1 1 calc R U . . .
H25B H 0.541574 0.535344 0.364631 0.042 Uiso 1 1 calc R U . . .
H25C H 0.605706 0.509006 0.346570 0.042 Uiso 1 1 calc R U . . .
C29 C 0.69133(11) 0.09029(19) 0.55548(9) 0.0249(4) Uani 1 1 d . . . . .
C15 C 0.76482(10) 0.6352(2) 0.31700(9) 0.0262(4) Uani 1 1 d . . . . .
C33 C 0.67619(12) 0.5193(2) 0.64419(9) 0.0272(5) Uani 1 1 d . . . . .
C26 C 0.62526(12) 0.0205(2) 0.53292(10) 0.0319(5) Uani 1 1 d . . . . .
H26A H 0.597144 0.067315 0.500100 0.048 Uiso 1 1 calc R U . . .
H26B H 0.603904 0.017765 0.562208 0.048 Uiso 1 1 calc R U . . .
H26C H 0.632409 -0.068328 0.521999 0.048 Uiso 1 1 calc R U . . .
C24 C 0.59088(11) 0.3032(2) 0.42761(10) 0.0291(5) Uani 1 1 d . . . . .
H24A H 0.611456 0.255140 0.403824 0.044 Uiso 1 1 calc R U . . .
H24B H 0.543707 0.312063 0.408016 0.044 Uiso 1 1 calc R U . . .
H24C H 0.597555 0.256038 0.462945 0.044 Uiso 1 1 calc R U . . .
C4 C 1.00431(12) 0.4666(2) 0.21685(10) 0.0340(5) Uani 1 1 d D . . . .
C16 C 0.86151(13) 0.2140(2) 0.40523(11) 0.0361(5) Uani 1 1 d . . . . .
C21 C 0.85322(12) 0.6544(3) 0.58432(10) 0.0370(5) Uani 1 1 d . . . . .
H21A H 0.897934 0.689288 0.594312 0.056 Uiso 1 1 calc R U . . .
H21B H 0.849825 0.595363 0.613972 0.056 Uiso 1 1 calc R U . . .
H21C H 0.821954 0.726000 0.580261 0.056 Uiso 1 1 calc R U . . .
C13 C 0.72726(13) 0.7231(2) 0.34474(11) 0.0397(6) Uani 1 1 d . . . . .
H13A H 0.756635 0.752764 0.381121 0.060 Uiso 1 1 calc R U . . .
H13B H 0.690469 0.674852 0.350470 0.060 Uiso 1 1 calc R U . . .
H13C H 0.710393 0.798316 0.320540 0.060 Uiso 1 1 calc R U . . .
C41 C 0.48533(13) -0.0818(2) 0.70179(11) 0.0385(6) Uani 1 1 d . . . . .
H41A H 0.451920 -0.128385 0.713451 0.058 Uiso 1 1 calc R U . . .
H41B H 0.525211 -0.072205 0.734064 0.058 Uiso 1 1 calc R U . . .
H41C H 0.495546 -0.130863 0.672067 0.058 Uiso 1 1 calc R U . . .
C43 C 0.44736(13) 0.1314(3) 0.72762(10) 0.0364(5) Uani 1 1 d . . . . .
H43A H 0.431917 0.218744 0.714214 0.055 Uiso 1 1 calc R U . . .
H43B H 0.488484 0.137926 0.758843 0.055 Uiso 1 1 calc R U . . .
H43C H 0.414145 0.087533 0.740514 0.055 Uiso 1 1 calc R U . . .
C27 C 0.73130(14) 0.0273(2) 0.61123(11) 0.0381(6) Uani 1 1 d . . . . .
H27A H 0.739418 -0.064152 0.604789 0.057 Uiso 1 1 calc R U . . .
H27B H 0.706692 0.033085 0.638139 0.057 Uiso 1 1 calc R U . . .
H27C H 0.773324 0.072817 0.626367 0.057 Uiso 1 1 calc R U . . .
C31 C 0.71389(15) 0.4866(3) 0.70561(10) 0.0416(6) Uani 1 1 d . . . . .
H31A H 0.692699 0.413064 0.717840 0.062 Uiso 1 1 calc R U . . .
H31B H 0.713774 0.562187 0.729356 0.062 Uiso 1 1 calc R U . . .
H31C H 0.759287 0.463556 0.708882 0.062 Uiso 1 1 calc R U . . .
C18 C 0.93674(13) 0.2220(3) 0.42598(13) 0.0495(7) Uani 1 1 d . . . . .
H18A H 0.952124 0.259793 0.396468 0.074 Uiso 1 1 calc R U . . .
H18B H 0.955144 0.134595 0.435078 0.074 Uiso 1 1 calc R U . . .
H18C H 0.951009 0.276726 0.459650 0.074 Uiso 1 1 calc R U . . .
C20 C 0.90557(12) 0.4576(3) 0.53232(11) 0.0430(6) Uani 1 1 d . . . . .
H20A H 0.906797 0.417496 0.497190 0.064 Uiso 1 1 calc R U . . .
H20B H 0.902161 0.389689 0.558669 0.064 Uiso 1 1 calc R U . . .
H20C H 0.945859 0.507818 0.548877 0.064 Uiso 1 1 calc R U . . .
C30 C 0.60407(13) 0.5448(3) 0.63781(11) 0.0411(6) Uani 1 1 d . . . . .
H30A H 0.580168 0.564746 0.598437 0.062 Uiso 1 1 calc R U . . .
H30B H 0.600759 0.618500 0.661525 0.062 Uiso 1 1 calc R U . . .
H30C H 0.584980 0.467391 0.649379 0.062 Uiso 1 1 calc R U . . .
C22 C 0.86078(13) 0.6890(3) 0.47690(11) 0.0440(6) Uani 1 1 d . . . . .
H22A H 0.905417 0.717587 0.497664 0.066 Uiso 1 1 calc R U . . .
H22B H 0.830821 0.763428 0.470432 0.066 Uiso 1 1 calc R U . . .
H22C H 0.860234 0.652114 0.440694 0.066 Uiso 1 1 calc R U . . .
C32 C 0.70618(16) 0.6399(2) 0.62732(12) 0.0464(7) Uani 1 1 d . . . . .
H32A H 0.753533 0.627034 0.635451 0.070 Uiso 1 1 calc R U . . .
H32B H 0.698528 0.714814 0.648615 0.070 Uiso 1 1 calc R U . . .
H32C H 0.685837 0.655852 0.587008 0.070 Uiso 1 1 calc R U . . .
C14 C 0.82244(13) 0.7126(3) 0.30946(13) 0.0454(7) Uani 1 1 d . . . . .
H14A H 0.806273 0.794957 0.290516 0.068 Uiso 1 1 calc R U . . .
H14B H 0.843459 0.662171 0.286679 0.068 Uiso 1 1 calc R U . . .
H14C H 0.854468 0.730228 0.346366 0.068 Uiso 1 1 calc R U . . .
C12 C 0.71917(16) 0.5920(3) 0.26001(11) 0.0505(7) Uani 1 1 d . . . . .
H12A H 0.683675 0.538880 0.265337 0.076 Uiso 1 1 calc R U . . .
H12B H 0.743984 0.540790 0.240605 0.076 Uiso 1 1 calc R U . . .
H12C H 0.700460 0.668610 0.237391 0.076 Uiso 1 1 calc R U . . .
C19 C 0.83783(16) 0.1324(3) 0.35163(13) 0.0491(7) Uani 1 1 d . . . . .
H19A H 0.789701 0.130489 0.338318 0.074 Uiso 1 1 calc R U . . .
H19B H 0.854733 0.043627 0.359609 0.074 Uiso 1 1 calc R U . . .
H19C H 0.853871 0.170756 0.322607 0.074 Uiso 1 1 calc R U . . .
C17 C 0.83794(15) 0.1508(3) 0.45026(12) 0.0459(7) Uani 1 1 d . . . . .
H17A H 0.850038 0.205604 0.483944 0.069 Uiso 1 1 calc R U . . .
H17B H 0.858503 0.065207 0.459646 0.069 Uiso 1 1 calc R U . . .
H17C H 0.790091 0.140811 0.436216 0.069 Uiso 1 1 calc R U . . .
C2 C 1.0745(4) 0.4948(16) 0.2498(4) 0.062(3) Uani 0.57(2) 1 d D . P A 1
H2A H 1.077320 0.579653 0.268121 0.094 Uiso 0.57(2) 1 calc R U P A 1
H2B H 1.101119 0.495862 0.224316 0.094 Uiso 0.57(2) 1 calc R U P A 1
H2C H 1.090996 0.427360 0.278336 0.094 Uiso 0.57(2) 1 calc R U P A 1
C1 C 1.0012(6) 0.3433(8) 0.1819(5) 0.055(3) Uani 0.57(2) 1 d D . P A 1
H1A H 1.018244 0.269613 0.206983 0.083 Uiso 0.57(2) 1 calc R U P A 1
H1B H 1.027788 0.355243 0.156807 0.083 Uiso 0.57(2) 1 calc R U P A 1
H1C H 0.955501 0.326186 0.159435 0.083 Uiso 0.57(2) 1 calc R U P A 1
C3 C 0.9753(7) 0.5780(12) 0.1765(5) 0.073(3) Uani 0.57(2) 1 d D . P A 1
H3A H 0.930388 0.555771 0.153590 0.110 Uiso 0.57(2) 1 calc R U P A 1
H3B H 1.002241 0.592661 0.151908 0.110 Uiso 0.57(2) 1 calc R U P A 1
H3C H 0.974511 0.657145 0.198021 0.110 Uiso 0.57(2) 1 calc R U P A 1
C2A C 1.0759(5) 0.4319(19) 0.2486(6) 0.056(3) Uani 0.43(2) 1 d D . P A 2
H2AA H 1.092452 0.489610 0.281115 0.084 Uiso 0.43(2) 1 calc R U P A 2
H2AB H 1.102575 0.442363 0.223548 0.084 Uiso 0.43(2) 1 calc R U P A 2
H2AC H 1.078317 0.341583 0.261488 0.084 Uiso 0.43(2) 1 calc R U P A 2
C1A C 0.9809(10) 0.390(2) 0.1633(6) 0.088(6) Uani 0.43(2) 1 d D . P A 2
H1AA H 0.978734 0.297673 0.172191 0.133 Uiso 0.43(2) 1 calc R U P A 2
H1AB H 1.011584 0.401781 0.141808 0.133 Uiso 0.43(2) 1 calc R U P A 2
H1AC H 0.937206 0.420379 0.141007 0.133 Uiso 0.43(2) 1 calc R U P A 2
C3A C 1.0031(10) 0.6115(11) 0.2017(9) 0.077(5) Uani 0.43(2) 1 d D . P A 2
H3AA H 0.957846 0.638129 0.182005 0.116 Uiso 0.43(2) 1 calc R U P A 2
H3AB H 1.030357 0.625860 0.177369 0.116 Uiso 0.43(2) 1 calc R U P A 2
H3AC H 1.020370 0.662759 0.236193 0.116 Uiso 0.43(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.3977(5) . ?
Co1 P1 2.1918(6) . ?
Co1 Si1 2.1754(6) . ?
Co1 Si2 2.1924(6) . ?
Co1 P2 2.1943(6) . ?
Cl3 Si1 2.1808(7) . ?
P1 C23 1.827(2) . ?
P1 C25 1.831(2) . ?
P1 C24 1.823(2) . ?
Cl1 Si2 2.1722(7) . ?
Si1 N1 1.9132(18) . ?
Si1 N2 1.8955(18) . ?
Si2 N3 1.9129(17) . ?
Si2 N4 1.8835(17) . ?
P2 C21 1.832(2) . ?
P2 C20 1.829(3) . ?
P2 C22 1.829(3) . ?
N3 C34 1.323(3) . ?
N3 C33 1.486(3) . ?
N4 C34 1.344(3) . ?
N4 C29 1.498(3) . ?
N1 C11 1.324(3) . ?
N1 C15 1.487(3) . ?
N2 C11 1.342(3) . ?
N2 C16 1.490(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(3) . ?
C36 C37 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(3) . ?
C39 C38 1.396(3) . ?
C8 C9 1.383(3) . ?
C8 C11 1.493(3) . ?
C8 C7 1.384(3) . ?
C35 C40 1.392(3) . ?
C35 C34 1.492(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(3) . ?
C40 H40 0.9500 . ?
C38 C44 1.529(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C6 C5 1.391(3) . ?
C7 H7 0.9500 . ?
C44 C42 1.528(3) . ?
C44 C41 1.535(3) . ?
C44 C43 1.536(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.522(3) . ?
C10 H10 0.9500 . ?
C10 C5 1.396(3) . ?
C5 C4 1.537(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 C26 1.529(3) . ?
C29 C27 1.534(3) . ?
C15 C13 1.517(3) . ?
C15 C14 1.531(3) . ?
C15 C12 1.522(3) . ?
C33 C31 1.534(3) . ?
C33 C30 1.527(3) . ?
C33 C32 1.518(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 C2 1.500(8) . ?
C4 C1 1.531(7) . ?
C4 C3 1.527(7) . ?
C4 C2A 1.532(9) . ?
C4 C1A 1.500(9) . ?
C4 C3A 1.537(9) . ?
C16 C18 1.534(4) . ?
C16 C19 1.529(4) . ?
C16 C17 1.520(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 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
P1 Co1 Cl2 83.83(2) . . ?
P1 Co1 Si2 91.30(2) . . ?
P1 Co1 P2 167.35(3) . . ?
Si1 Co1 Cl2 116.46(2) . . ?
Si1 Co1 P1 93.23(2) . . ?
Si1 Co1 Si2 128.90(2) . . ?
Si1 Co1 P2 91.12(2) . . ?
Si2 Co1 Cl2 114.63(2) . . ?
Si2 Co1 P2 95.20(2) . . ?
P2 Co1 Cl2 83.60(2) . . ?
C23 P1 Co1 114.82(8) . . ?
C23 P1 C25 99.50(10) . . ?
C25 P1 Co1 116.76(7) . . ?
C24 P1 Co1 122.30(8) . . ?
C24 P1 C23 98.72(11) . . ?
C24 P1 C25 100.93(11) . . ?
Co1 Si1 Cl3 122.81(3) . . ?
N1 Si1 Co1 129.88(6) . . ?
N1 Si1 Cl3 93.47(6) . . ?
N2 Si1 Co1 132.96(6) . . ?
N2 Si1 Cl3 92.99(6) . . ?
N2 Si1 N1 68.69(8) . . ?
Cl1 Si2 Co1 121.40(3) . . ?
N3 Si2 Co1 130.25(6) . . ?
N3 Si2 Cl1 94.37(6) . . ?
N4 Si2 Co1 131.04(6) . . ?
N4 Si2 Cl1 96.16(6) . . ?
N4 Si2 N3 68.90(7) . . ?
C21 P2 Co1 117.37(8) . . ?
C20 P2 Co1 121.43(10) . . ?
C20 P2 C21 100.99(12) . . ?
C20 P2 C22 98.51(13) . . ?
C22 P2 Co1 116.15(9) . . ?
C22 P2 C21 98.32(12) . . ?
C34 N3 Si2 91.61(12) . . ?
C34 N3 C33 130.37(17) . . ?
C33 N3 Si2 138.03(14) . . ?
C34 N4 Si2 92.24(12) . . ?
C34 N4 C29 127.80(16) . . ?
C29 N4 Si2 135.55(13) . . ?
C11 N1 Si1 91.75(13) . . ?
C11 N1 C15 130.37(17) . . ?
C15 N1 Si1 137.65(14) . . ?
C11 N2 Si1 91.94(13) . . ?
C11 N2 C16 127.89(17) . . ?
C16 N2 Si1 135.65(15) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.13(18) . . ?
C37 C36 H36 119.4 . . ?
C40 C39 H39 118.9 . . ?
C40 C39 C38 122.29(19) . . ?
C38 C39 H39 118.9 . . ?
C9 C8 C11 120.60(19) . . ?
C9 C8 C7 119.10(19) . . ?
C7 C8 C11 120.24(19) . . ?
C36 C35 C40 118.56(19) . . ?
C36 C35 C34 118.77(18) . . ?
C40 C35 C34 122.66(19) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.09(19) . . ?
C38 C37 H37 119.5 . . ?
C39 C40 C35 119.9(2) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C39 C38 C37 116.97(19) . . ?
C39 C38 C44 119.98(18) . . ?
C37 C38 C44 123.03(19) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C7 C6 H6 119.1 . . ?
C7 C6 C5 121.7(2) . . ?
C5 C6 H6 119.1 . . ?
N3 C34 N4 107.23(17) . . ?
N3 C34 C35 128.09(18) . . ?
N4 C34 C35 124.47(18) . . ?
N1 C11 N2 107.41(17) . . ?
N1 C11 C8 125.85(19) . . ?
N2 C11 C8 126.74(19) . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C38 C44 C41 108.82(18) . . ?
C38 C44 C43 109.79(17) . . ?
C42 C44 C38 112.03(17) . . ?
C42 C44 C41 108.79(18) . . ?
C42 C44 C43 108.64(19) . . ?
C41 C44 C43 108.70(19) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C5 121.0(2) . . ?
C5 C10 H10 119.5 . . ?
C6 C5 C10 117.42(19) . . ?
C6 C5 C4 120.90(19) . . ?
C10 C5 C4 121.6(2) . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C29 C28 105.24(16) . . ?
N4 C29 C26 113.84(17) . . ?
N4 C29 C27 109.88(18) . . ?
C28 C29 C26 109.36(18) . . ?
C28 C29 C27 109.39(19) . . ?
C26 C29 C27 109.01(18) . . ?
N1 C15 C13 107.18(17) . . ?
N1 C15 C14 113.38(18) . . ?
N1 C15 C12 108.93(19) . . ?
C13 C15 C14 108.2(2) . . ?
C13 C15 C12 109.0(2) . . ?
C12 C15 C14 110.0(2) . . ?
N3 C33 C31 108.79(18) . . ?
N3 C33 C30 113.15(19) . . ?
N3 C33 C32 106.50(17) . . ?
C30 C33 C31 109.9(2) . . ?
C32 C33 C31 108.9(2) . . ?
C32 C33 C30 109.6(2) . . ?
C29 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
C29 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C4 C5 112.0(4) . . ?
C2 C4 C1 109.3(5) . . ?
C2 C4 C3 110.4(5) . . ?
C1 C4 C5 109.7(4) . . ?
C3 C4 C5 107.3(4) . . ?
C3 C4 C1 107.9(5) . . ?
C2A C4 C5 110.5(5) . . ?
C2A C4 C3A 106.9(6) . . ?
C1A C4 C5 113.7(6) . . ?
C1A C4 C2A 109.9(7) . . ?
C1A C4 C3A 108.3(7) . . ?
C3A C4 C5 107.2(5) . . ?
N2 C16 C18 111.4(2) . . ?
N2 C16 C19 110.9(2) . . ?
N2 C16 C17 105.85(18) . . ?
C19 C16 C18 110.5(2) . . ?
C17 C16 C18 109.3(2) . . ?
C17 C16 C19 108.7(2) . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 C30 H30A 109.5 . . ?
C33 C30 H30B 109.5 . . ?
C33 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2A H2AA 109.5 . . ?
C4 C2A H2AB 109.5 . . ?
C4 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4 C1A H1AA 109.5 . . ?
C4 C1A H1AB 109.5 . . ?
C4 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C4 C3A H3AA 109.5 . . ?
C4 C3A H3AB 109.5 . . ?
C4 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 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 Si1 N2 C11 -128.20(12) . . . . ?
Co1 Si1 N2 C16 75.8(2) . . . . ?
Co1 Si2 N4 C34 -124.51(11) . . . . ?
Co1 Si2 N4 C29 79.2(2) . . . . ?
Cl3 Si1 N2 C11 89.62(12) . . . . ?
Cl3 Si1 N2 C16 -66.4(2) . . . . ?
Cl1 Si2 N4 C34 93.42(11) . . . . ?
Cl1 Si2 N4 C29 -62.88(19) . . . . ?
Si1 N1 C11 N2 -4.11(17) . . . . ?
Si1 N1 C11 C8 175.78(19) . . . . ?
Si1 N1 C15 C13 27.1(3) . . . . ?
Si1 N1 C15 C14 146.4(2) . . . . ?
Si1 N1 C15 C12 -90.7(3) . . . . ?
Si1 N2 C11 N1 4.15(17) . . . . ?
Si1 N2 C11 C8 -175.7(2) . . . . ?
Si1 N2 C16 C18 -142.83(19) . . . . ?
Si1 N2 C16 C19 93.6(2) . . . . ?
Si1 N2 C16 C17 -24.1(3) . . . . ?
Si2 N3 C34 N4 1.53(16) . . . . ?
Si2 N3 C34 C35 -173.40(19) . . . . ?
Si2 N3 C33 C31 -106.7(2) . . . . ?
Si2 N3 C33 C30 130.9(2) . . . . ?
Si2 N3 C33 C32 10.5(3) . . . . ?
Si2 N4 C34 N3 -1.55(16) . . . . ?
Si2 N4 C34 C35 173.60(17) . . . . ?
Si2 N4 C29 C28 -25.3(3) . . . . ?
Si2 N4 C29 C26 -145.05(17) . . . . ?
Si2 N4 C29 C27 92.4(2) . . . . ?
N3 Si2 N4 C34 1.10(12) . . . . ?
N3 Si2 N4 C29 -155.2(2) . . . . ?
N1 Si1 N2 C11 -2.94(12) . . . . ?
N1 Si1 N2 C16 -159.0(2) . . . . ?
C36 C35 C40 C39 1.3(3) . . . . ?
C36 C35 C34 N3 103.0(3) . . . . ?
C36 C35 C34 N4 -71.1(3) . . . . ?
C36 C37 C38 C39 1.8(3) . . . . ?
C36 C37 C38 C44 -176.97(19) . . . . ?
C39 C38 C44 C42 -176.08(19) . . . . ?
C39 C38 C44 C41 -55.7(3) . . . . ?
C39 C38 C44 C43 63.1(3) . . . . ?
C8 C9 C10 C5 0.7(3) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C37 C36 C35 C40 -1.5(3) . . . . ?
C37 C36 C35 C34 177.61(19) . . . . ?
C37 C38 C44 C42 2.6(3) . . . . ?
C37 C38 C44 C41 123.0(2) . . . . ?
C37 C38 C44 C43 -118.2(2) . . . . ?
C40 C39 C38 C37 -2.0(3) . . . . ?
C40 C39 C38 C44 176.8(2) . . . . ?
C40 C35 C34 N3 -77.9(3) . . . . ?
C40 C35 C34 N4 107.9(2) . . . . ?
C38 C39 C40 C35 0.4(3) . . . . ?
C9 C8 C11 N1 97.8(3) . . . . ?
C9 C8 C11 N2 -82.4(3) . . . . ?
C9 C8 C7 C6 -1.3(3) . . . . ?
C9 C10 C5 C6 -1.4(3) . . . . ?
C9 C10 C5 C4 175.4(2) . . . . ?
C6 C5 C4 C2 -166.6(7) . . . . ?
C6 C5 C4 C1 -44.9(6) . . . . ?
C6 C5 C4 C3 72.1(8) . . . . ?
C6 C5 C4 C2A -140.1(8) . . . . ?
C6 C5 C4 C1A -15.9(12) . . . . ?
C6 C5 C4 C3A 103.8(10) . . . . ?
C34 N3 C33 C31 73.9(3) . . . . ?
C34 N3 C33 C30 -48.5(3) . . . . ?
C34 N3 C33 C32 -168.9(2) . . . . ?
C34 N4 C29 C28 -174.8(2) . . . . ?
C34 N4 C29 C26 65.5(3) . . . . ?
C34 N4 C29 C27 -57.1(3) . . . . ?
C34 C35 C40 C39 -177.8(2) . . . . ?
C11 N1 C15 C13 -160.0(2) . . . . ?
C11 N1 C15 C14 -40.7(3) . . . . ?
C11 N1 C15 C12 82.1(3) . . . . ?
C11 N2 C16 C18 68.1(3) . . . . ?
C11 N2 C16 C19 -55.4(3) . . . . ?
C11 N2 C16 C17 -173.1(2) . . . . ?
C11 C8 C9 C10 -176.6(2) . . . . ?
C11 C8 C7 C6 176.0(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C11 N1 -79.5(3) . . . . ?
C7 C8 C11 N2 100.4(3) . . . . ?
C7 C6 C5 C10 0.7(3) . . . . ?
C7 C6 C5 C4 -176.1(2) . . . . ?
C10 C5 C4 C2 16.8(8) . . . . ?
C10 C5 C4 C1 138.5(6) . . . . ?
C10 C5 C4 C3 -104.5(8) . . . . ?
C10 C5 C4 C2A 43.3(9) . . . . ?
C10 C5 C4 C1A 167.5(12) . . . . ?
C10 C5 C4 C3A -72.8(10) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C29 N4 C34 N3 157.58(19) . . . . ?
C29 N4 C34 C35 -27.3(3) . . . . ?
C15 N1 C11 N2 -179.3(2) . . . . ?
C15 N1 C11 C8 0.6(4) . . . . ?
C33 N3 C34 N4 -178.9(2) . . . . ?
C33 N3 C34 C35 6.2(4) . . . . ?
C16 N2 C11 N1 163.1(2) . . . . ?
C16 N2 C11 C8 -16.8(4) . . . . ?

_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_231108d_auto
_database_code_depnum_ccdc_archive 'CCDC 2306466'
loop_
_audit_author_name
_audit_author_address
'Qingshuang Li'
;shandong university
China
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H68 Cl3 Co N4 P2 Si2'
_chemical_formula_sum            'C38 H68 Cl3 Co N4 P2 Si2'
_chemical_formula_weight         864.36
_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'
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                   13.65400(10)
_cell_length_b                   20.1812(2)
_cell_length_c                   16.8073(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5000(10)
_cell_angle_gamma                90
_cell_volume                     4626.91(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20312
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.7810
_cell_measurement_theta_min      3.2260
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    5.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.395
_diffrn_reflns_theta_min         3.240
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  85.00   0.50    0.11    --   48.42-157.00 150.00   50
  2  ω     92.00 131.00   0.50    0.50    --  106.65-157.00 150.00   78
  3  ω     50.00 101.00   0.50    0.50    --  106.65 -99.00   0.00  102
  4  ω     40.00 106.00   0.50    0.50    --  106.65 -99.00 -30.00  132
  5  ω     49.00  99.00   0.50    0.50    --  106.65-119.00 -55.00  100
  6  ω     69.00 101.00   0.50    0.50    --  106.65 -99.00 -60.00   64
  7  ω     39.00  88.00   0.50    0.11    --   48.42-119.00 -55.00   98
  8  ω     35.00  66.00   0.50    0.50    --  106.65 -57.00   0.00   62
  9  ω     34.00  59.00   0.50    0.50    --  106.65 -57.00 -30.00   50
 10  ω    -23.00  28.00   0.50    0.11    --   48.42 -38.00   0.00  102
 11  ω     38.00  64.00   0.50    0.50    --  106.65 -57.00 -60.00   52
 12  ω    100.00 125.00   0.50    0.50    --  106.65  57.00 -60.00   50
 13  ω     99.00 133.00   0.50    0.50    --  106.65 119.00  30.00   68
 14  ω     73.00  98.00   0.50    0.11    --   48.42 157.00-175.00   50
 15  ω     74.00 129.00   0.50    0.50    --  106.65 157.00-175.00  110
 16  ω    141.00 176.00   0.50    0.50    --  106.65  57.00 -60.00   70
 17  ω    -24.00  26.00   0.50    0.11    --  -48.42  19.00 120.00  100
 18  ω    -62.00 -19.00   0.50    0.50    --  -91.75  57.00  60.00   86
 19  ω    -21.00   4.00   0.50    0.11    --  -48.42  19.00-120.00   50
 20  ω    -59.00 -19.00   0.50    0.50    --  -91.75  57.00-150.00   80
 21  ω    -64.00 -38.00   0.50    0.50    --  -91.75 125.00-180.00   52
 22  ω    -56.00 -31.00   0.50    0.11    --  -48.42 119.00  30.00   50
 23  ω    -76.00 -51.00   0.50    0.50    --  -91.75 125.00  90.00   50
 24  ω   -119.00 -90.00   0.50    0.50    --  -91.75 -19.00 120.00   58
 25  ω   -166.00-126.00   0.50    0.50    --  -91.75 -19.00 120.00   80
 26  ω   -163.00 -70.00   0.50    0.50    --  -91.75 -77.00-120.00  186
 27  ω   -118.00 -75.00   0.50    0.11    --  -48.42-125.00  60.00   86
 28  ω   -121.00 -96.00   0.50    0.50    --  -91.75-157.00 150.00   50
 29  ω   -107.00 -52.00   0.50    0.11    --  -48.42-157.00 150.00  110
 30  ω   -110.00 -73.00   0.50    0.11    --  -48.42-125.00   0.00   74
 31  ω   -144.00-119.00   0.50    0.50    --  -91.75-119.00 -55.00   50
 32  ω   -163.00-120.00   0.50    0.50    --  -91.75 -99.00 -90.00   86
 33  ω   -114.00 -88.00   0.50    0.50    --  -91.75 -99.00 -90.00   52
;
_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                8195
_reflns_number_total             9161
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.023
_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)+(0.0680P)²+6.8308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C37(H37), C6(H6), C36(H36), C34(H34), C4(H4), C3(H3), C7(H7)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C11(H11A,
 H11B,H11C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C),
 C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C),
  C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C1(H1A,H1B,H1C), C15(H15A,H15B,
 H15C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.25194(3) 0.52599(2) 0.75947(3) 0.01835(12) Uani 1 1 d . . . . .
Cl2 Cl 0.17548(4) 0.46922(3) 0.86855(4) 0.01791(13) Uani 1 1 d . . . . .
Cl3 Cl 0.37827(5) 0.41958(4) 0.60497(4) 0.03441(18) Uani 1 1 d . . . . .
P1 P 0.34097(5) 0.57272(4) 0.85566(4) 0.02300(16) Uani 1 1 d . . . . .
P2 P 0.14648(5) 0.47075(3) 0.68334(4) 0.02352(16) Uani 1 1 d . . . . .
Cl1 Cl 0.24754(6) 0.71530(4) 0.75167(5) 0.0398(2) Uani 1 1 d . . . . .
Si1 Si 0.18399(5) 0.61921(4) 0.72205(4) 0.02167(16) Uani 1 1 d . . . . .
Si2 Si 0.38070(5) 0.47480(4) 0.71599(4) 0.02116(17) Uani 1 1 d . . . . .
N2 N 0.05225(17) 0.64974(12) 0.73143(14) 0.0248(5) Uani 1 1 d . . . . .
N3 N 0.51110(17) 0.50413(13) 0.71333(14) 0.0252(5) Uani 1 1 d . . . . .
N1 N 0.12938(17) 0.64729(12) 0.62252(14) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.46796(17) 0.41421(12) 0.77072(14) 0.0243(5) Uani 1 1 d . . . . .
C32 C 0.6450(2) 0.44683(16) 0.79475(17) 0.0268(6) Uani 1 1 d . . . . .
C8 C 0.0452(2) 0.66517(13) 0.65485(17) 0.0238(6) Uani 1 1 d . . . . .
C33 C 0.7146(2) 0.40154(17) 0.77041(19) 0.0322(7) Uani 1 1 d . . . . .
H33 H 0.700110 0.373536 0.726017 0.039 Uiso 1 1 calc R U . . .
C5 C -0.0411(2) 0.69513(15) 0.61045(17) 0.0266(6) Uani 1 1 d . . . . .
C31 C 0.5444(2) 0.45278(15) 0.75777(16) 0.0244(6) Uani 1 1 d . . . . .
C37 C 0.6693(2) 0.48875(17) 0.85862(18) 0.0301(6) Uani 1 1 d . . . . .
H37 H 0.623471 0.520882 0.874887 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1388(2) 0.48177(16) 0.57565(18) 0.0321(7) Uani 1 1 d . . . . .
H19A H 0.203250 0.473805 0.554083 0.048 Uiso 1 1 calc R U . . .
H19B H 0.117647 0.527110 0.562986 0.048 Uiso 1 1 calc R U . . .
H19C H 0.091223 0.450309 0.551946 0.048 Uiso 1 1 calc R U . . .
C6 C -0.1069(2) 0.65452(17) 0.56841(19) 0.0329(7) Uani 1 1 d . . . . .
H6 H -0.098100 0.607820 0.569459 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4621(2) 0.34955(15) 0.81218(19) 0.0292(6) Uani 1 1 d . . . . .
C36 C 0.7604(2) 0.48373(16) 0.89862(18) 0.0307(7) Uani 1 1 d . . . . .
H36 H 0.775939 0.512496 0.942098 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0177(2) 0.65979(16) 0.79555(18) 0.0296(6) Uani 1 1 d . . . . .
C34 C 0.8050(2) 0.39733(17) 0.8110(2) 0.0342(7) Uani 1 1 d . . . . .
H34 H 0.851834 0.366200 0.793840 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8288(2) 0.43753(17) 0.87610(18) 0.0309(7) Uani 1 1 d . . . . .
C4 C -0.0565(2) 0.76314(16) 0.60974(19) 0.0327(7) Uani 1 1 d . . . . .
H4 H -0.013345 0.791340 0.639966 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4041(2) 0.51505(16) 0.92423(18) 0.0310(7) Uani 1 1 d . . . . .
H22A H 0.356654 0.483493 0.944545 0.047 Uiso 1 1 calc R U . . .
H22B H 0.434964 0.539766 0.968795 0.047 Uiso 1 1 calc R U . . .
H22C H 0.454400 0.490954 0.896120 0.047 Uiso 1 1 calc R U . . .
C17 C 0.0166(2) 0.48357(17) 0.7025(2) 0.0349(7) Uani 1 1 d . . . . .
H17A H -0.001229 0.529750 0.691109 0.052 Uiso 1 1 calc R U . . .
H17B H 0.005313 0.473679 0.758461 0.052 Uiso 1 1 calc R U . . .
H17C H -0.023706 0.454128 0.668211 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1495(2) 0.38057(15) 0.6900(2) 0.0343(7) Uani 1 1 d . . . . .
H18A H 0.093401 0.362044 0.659168 0.051 Uiso 1 1 calc R U . . .
H18B H 0.146254 0.367119 0.745828 0.051 Uiso 1 1 calc R U . . .
H18C H 0.210504 0.364102 0.668519 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5692(2) 0.54433(18) 0.65775(19) 0.0325(7) Uani 1 1 d . . . . .
C12 C 0.1699(2) 0.67020(17) 0.54654(18) 0.0325(7) Uani 1 1 d . . . . .
C20 C 0.2747(2) 0.62088(17) 0.92795(19) 0.0340(7) Uani 1 1 d . . . . .
H20A H 0.246869 0.660565 0.902073 0.051 Uiso 1 1 calc R U . . .
H20B H 0.319879 0.634040 0.972043 0.051 Uiso 1 1 calc R U . . .
H20C H 0.221766 0.593892 0.948533 0.051 Uiso 1 1 calc R U . . .
C3 C -0.1346(3) 0.79014(18) 0.5650(2) 0.0391(8) Uani 1 1 d . . . . .
H3 H -0.143967 0.836791 0.564497 0.047 Uiso 1 1 calc R U . . .
C2 C -0.1995(2) 0.7498(2) 0.52098(19) 0.0387(8) Uani 1 1 d . . . . .
C21 C 0.4420(2) 0.62886(17) 0.8364(2) 0.0345(7) Uani 1 1 d . . . . .
H21A H 0.492301 0.605041 0.807895 0.052 Uiso 1 1 calc R U . . .
H21B H 0.470489 0.645543 0.887045 0.052 Uiso 1 1 calc R U . . .
H21C H 0.417536 0.666140 0.803882 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1086(3) 0.6458(2) 0.4732(2) 0.0441(9) Uani 1 1 d . . . . .
H10A H 0.140768 0.658941 0.424603 0.066 Uiso 1 1 calc R U . . .
H10B H 0.043068 0.665529 0.473256 0.066 Uiso 1 1 calc R U . . .
H10C H 0.103138 0.597415 0.474995 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2729(2) 0.6409(2) 0.5448(2) 0.0422(8) Uani 1 1 d . . . . .
H11A H 0.268932 0.592436 0.547549 0.063 Uiso 1 1 calc R U . . .
H11B H 0.312754 0.657447 0.590426 0.063 Uiso 1 1 calc R U . . .
H11C H 0.302997 0.653881 0.495290 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9249(2) 0.4308(2) 0.9227(2) 0.0407(8) Uani 1 1 d . . . . .
H38A H 0.929091 0.464563 0.964573 0.061 Uiso 1 1 calc R U . . .
H38B H 0.978993 0.436750 0.886902 0.061 Uiso 1 1 calc R U . . .
H38C H 0.929186 0.386646 0.946883 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4953(2) 0.58927(19) 0.6131(2) 0.0388(8) Uani 1 1 d . . . . .
H23A H 0.462127 0.617188 0.651364 0.058 Uiso 1 1 calc R U . . .
H23B H 0.446717 0.562026 0.583566 0.058 Uiso 1 1 calc R U . . .
H23C H 0.529636 0.617422 0.575884 0.058 Uiso 1 1 calc R U . . .
C7 C -0.1857(2) 0.68200(19) 0.5247(2) 0.0384(8) Uani 1 1 d . . . . .
H7 H -0.230876 0.653612 0.496837 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5189(3) 0.34732(19) 0.8925(2) 0.0472(9) Uani 1 1 d . . . . .
H29A H 0.492190 0.380436 0.928239 0.071 Uiso 1 1 calc R U . . .
H29B H 0.588207 0.356955 0.884753 0.071 Uiso 1 1 calc R U . . .
H29C H 0.512818 0.303132 0.915929 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3539(2) 0.33640(18) 0.8241(2) 0.0414(8) Uani 1 1 d . . . . .
H28A H 0.346483 0.293550 0.850614 0.062 Uiso 1 1 calc R U . . .
H28B H 0.318182 0.335639 0.772251 0.062 Uiso 1 1 calc R U . . .
H28C H 0.327334 0.371555 0.857141 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1776(3) 0.74567(19) 0.5445(2) 0.0481(9) Uani 1 1 d . . . . .
H9A H 0.213471 0.759217 0.497950 0.072 Uiso 1 1 calc R U . . .
H9B H 0.212595 0.761271 0.593101 0.072 Uiso 1 1 calc R U . . .
H9C H 0.111677 0.764955 0.541172 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6482(3) 0.5871(2) 0.7003(2) 0.0455(9) Uani 1 1 d . . . . .
H25A H 0.680165 0.614834 0.661222 0.068 Uiso 1 1 calc R U . . .
H25B H 0.697025 0.558406 0.727303 0.068 Uiso 1 1 calc R U . . .
H25C H 0.617763 0.615493 0.739637 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5005(3) 0.29586(18) 0.7577(3) 0.0491(9) Uani 1 1 d . . . . .
H30A H 0.570336 0.303268 0.749966 0.074 Uiso 1 1 calc R U . . .
H30B H 0.464261 0.297521 0.706123 0.074 Uiso 1 1 calc R U . . .
H30C H 0.491452 0.252300 0.782125 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6178(3) 0.4984(2) 0.5990(2) 0.0460(9) Uani 1 1 d . . . . .
H24A H 0.567804 0.470742 0.571736 0.069 Uiso 1 1 calc R U . . .
H24B H 0.665555 0.469990 0.627842 0.069 Uiso 1 1 calc R U . . .
H24C H 0.651411 0.524943 0.559662 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0128(3) 0.6154(2) 0.8638(2) 0.0544(11) Uani 1 1 d . . . . .
H16A H -0.033133 0.620512 0.906570 0.082 Uiso 1 1 calc R U . . .
H16B H 0.078928 0.627435 0.883612 0.082 Uiso 1 1 calc R U . . .
H16C H 0.012404 0.569232 0.845661 0.082 Uiso 1 1 calc R U . . .
C1 C -0.2834(3) 0.7788(3) 0.4708(2) 0.0595(12) Uani 1 1 d . . . . .
H1A H -0.285754 0.826861 0.478992 0.089 Uiso 1 1 calc R U . . .
H1B H -0.345251 0.758967 0.486285 0.089 Uiso 1 1 calc R U . . .
H1C H -0.273707 0.769487 0.414423 0.089 Uiso 1 1 calc R U . . .
C15 C -0.1224(3) 0.6433(4) 0.7696(3) 0.084(2) Uani 1 1 d . . . . .
H15A H -0.124625 0.599413 0.744638 0.126 Uiso 1 1 calc R U . . .
H15B H -0.147195 0.676526 0.731303 0.126 Uiso 1 1 calc R U . . .
H15C H -0.163225 0.643244 0.816174 0.126 Uiso 1 1 calc R U . . .
C14 C -0.0098(5) 0.7311(2) 0.8232(3) 0.0813(18) Uani 1 1 d . . . . .
H14A H -0.048436 0.737117 0.870421 0.122 Uiso 1 1 calc R U . . .
H14B H -0.034801 0.760469 0.780585 0.122 Uiso 1 1 calc R U . . .
H14C H 0.059030 0.741702 0.836435 0.122 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 Cl2 2.4353(7) . ?
Co1 P1 2.1930(8) . ?
Co1 P2 2.1893(8) . ?
Co1 Si1 2.1783(8) . ?
Co1 Si2 2.1917(9) . ?
Cl3 Si2 2.1724(10) . ?
P1 C22 1.827(3) . ?
P1 C20 1.826(3) . ?
P1 C21 1.825(3) . ?
P2 C19 1.822(3) . ?
P2 C17 1.835(3) . ?
P2 C18 1.824(3) . ?
Cl1 Si1 2.1734(10) . ?
Si1 N2 1.914(2) . ?
Si1 N1 1.889(2) . ?
Si2 N3 1.879(2) . ?
Si2 N4 1.915(2) . ?
N2 C8 1.324(4) . ?
N2 C13 1.485(4) . ?
N3 C31 1.345(4) . ?
N3 C26 1.491(4) . ?
N1 C8 1.342(4) . ?
N1 C12 1.487(4) . ?
N4 C31 1.328(4) . ?
N4 C27 1.483(4) . ?
C32 C33 1.392(4) . ?
C32 C31 1.487(4) . ?
C32 C37 1.395(4) . ?
C8 C5 1.495(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C5 C6 1.386(4) . ?
C5 C4 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.391(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.392(5) . ?
C27 C29 1.528(5) . ?
C27 C28 1.523(4) . ?
C27 C30 1.526(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(5) . ?
C13 C16 1.500(5) . ?
C13 C15 1.513(5) . ?
C13 C14 1.514(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(5) . ?
C35 C38 1.504(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C26 C23 1.529(4) . ?
C26 C25 1.534(5) . ?
C26 C24 1.528(5) . ?
C12 C10 1.540(5) . ?
C12 C11 1.527(4) . ?
C12 C9 1.527(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.393(5) . ?
C2 C7 1.381(5) . ?
C2 C1 1.512(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 H7 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
P1 Co1 Cl2 83.65(3) . . ?
P2 Co1 Cl2 84.71(3) . . ?
P2 Co1 P1 168.29(4) . . ?
P2 Co1 Si2 94.69(3) . . ?
Si1 Co1 Cl2 115.63(3) . . ?
Si1 Co1 P1 93.26(3) . . ?
Si1 Co1 P2 90.57(3) . . ?
Si1 Co1 Si2 130.43(3) . . ?
Si2 Co1 Cl2 113.94(3) . . ?
Si2 Co1 P1 91.24(3) . . ?
C22 P1 Co1 114.96(11) . . ?
C20 P1 Co1 116.39(11) . . ?
C20 P1 C22 98.80(15) . . ?
C21 P1 Co1 122.35(11) . . ?
C21 P1 C22 99.68(16) . . ?
C21 P1 C20 100.84(16) . . ?
C19 P2 Co1 121.78(11) . . ?
C19 P2 C17 98.21(16) . . ?
C19 P2 C18 100.53(15) . . ?
C17 P2 Co1 116.21(11) . . ?
C18 P2 Co1 117.37(11) . . ?
C18 P2 C17 98.60(16) . . ?
Cl1 Si1 Co1 122.94(4) . . ?
N2 Si1 Co1 130.10(8) . . ?
N2 Si1 Cl1 93.50(8) . . ?
N1 Si1 Co1 131.43(9) . . ?
N1 Si1 Cl1 94.21(8) . . ?
N1 Si1 N2 68.92(11) . . ?
Cl3 Si2 Co1 123.08(4) . . ?
N3 Si2 Co1 129.36(9) . . ?
N3 Si2 Cl3 96.90(8) . . ?
N3 Si2 N4 69.03(11) . . ?
N4 Si2 Co1 129.22(8) . . ?
N4 Si2 Cl3 94.07(8) . . ?
C8 N2 Si1 91.40(18) . . ?
C8 N2 C13 130.7(2) . . ?
C13 N2 Si1 137.76(19) . . ?
C31 N3 Si2 92.41(18) . . ?
C31 N3 C26 126.2(2) . . ?
C26 N3 Si2 135.78(19) . . ?
C8 N1 Si1 91.95(18) . . ?
C8 N1 C12 128.4(2) . . ?
C12 N1 Si1 135.0(2) . . ?
C31 N4 Si2 91.38(18) . . ?
C31 N4 C27 130.7(2) . . ?
C27 N4 Si2 137.9(2) . . ?
C33 C32 C31 124.0(3) . . ?
C33 C32 C37 118.8(3) . . ?
C37 C32 C31 117.2(3) . . ?
N2 C8 N1 107.7(2) . . ?
N2 C8 C5 127.1(3) . . ?
N1 C8 C5 125.2(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C6 C5 C8 119.6(3) . . ?
C6 C5 C4 119.1(3) . . ?
C4 C5 C8 121.3(3) . . ?
N3 C31 C32 125.3(3) . . ?
N4 C31 N3 107.1(2) . . ?
N4 C31 C32 127.0(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
N4 C27 C29 113.9(3) . . ?
N4 C27 C28 106.7(2) . . ?
N4 C27 C30 108.4(3) . . ?
C28 C27 C29 109.7(3) . . ?
C28 C27 C30 108.4(3) . . ?
C30 C27 C29 109.5(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
N2 C13 C16 107.9(3) . . ?
N2 C13 C15 113.0(3) . . ?
N2 C13 C14 108.2(3) . . ?
C16 C13 C15 108.4(4) . . ?
C16 C13 C14 108.6(4) . . ?
C15 C13 C14 110.6(4) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(3) . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C38 120.1(3) . . ?
C34 C35 C38 121.7(3) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C26 C23 105.8(2) . . ?
N3 C26 C25 113.3(3) . . ?
N3 C26 C24 109.4(3) . . ?
C23 C26 C25 109.3(3) . . ?
C24 C26 C23 109.8(3) . . ?
C24 C26 C25 109.0(3) . . ?
N1 C12 C10 112.3(3) . . ?
N1 C12 C11 105.9(2) . . ?
N1 C12 C9 111.0(3) . . ?
C11 C12 C10 109.2(3) . . ?
C11 C12 C9 108.8(3) . . ?
C9 C12 C10 109.7(3) . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C3 C2 C1 121.2(4) . . ?
C7 C2 C3 118.2(3) . . ?
C7 C2 C1 120.5(4) . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 C23 H23A 109.5 . . ?
C26 C23 H23B 109.5 . . ?
C26 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C7 H7 119.4 . . ?
C2 C7 C6 121.3(3) . . ?
C2 C7 H7 119.4 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 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 . . ?

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 Si1 N1 C8 127.32(15) . . . . ?
Co1 Si1 N1 C12 -76.8(3) . . . . ?
Co1 Si2 N3 C31 121.90(16) . . . . ?
Co1 Si2 N3 C26 -85.1(3) . . . . ?
Cl3 Si2 N3 C31 -93.98(16) . . . . ?
Cl3 Si2 N3 C26 59.0(3) . . . . ?
Cl1 Si1 N1 C8 -90.31(16) . . . . ?
Cl1 Si1 N1 C12 65.5(3) . . . . ?
Si1 N2 C8 N1 2.6(2) . . . . ?
Si1 N2 C8 C5 -179.2(3) . . . . ?
Si1 N2 C13 C16 -23.4(4) . . . . ?
Si1 N2 C13 C15 -143.2(4) . . . . ?
Si1 N2 C13 C14 94.0(4) . . . . ?
Si1 N1 C8 N2 -2.6(2) . . . . ?
Si1 N1 C8 C5 179.1(3) . . . . ?
Si1 N1 C12 C10 143.3(3) . . . . ?
Si1 N1 C12 C11 24.3(4) . . . . ?
Si1 N1 C12 C9 -93.6(3) . . . . ?
Si2 N3 C31 N4 3.2(2) . . . . ?
Si2 N3 C31 C32 -168.6(2) . . . . ?
Si2 N3 C26 C23 26.1(4) . . . . ?
Si2 N3 C26 C25 145.9(3) . . . . ?
Si2 N3 C26 C24 -92.2(3) . . . . ?
Si2 N4 C31 N3 -3.1(2) . . . . ?
Si2 N4 C31 C32 168.4(3) . . . . ?
Si2 N4 C27 C29 -133.8(3) . . . . ?
Si2 N4 C27 C28 -12.6(4) . . . . ?
Si2 N4 C27 C30 104.0(3) . . . . ?
N2 Si1 N1 C8 1.83(16) . . . . ?
N2 Si1 N1 C12 157.7(3) . . . . ?
N2 C8 C5 C6 -96.3(4) . . . . ?
N2 C8 C5 C4 84.3(4) . . . . ?
N1 C8 C5 C6 81.6(4) . . . . ?
N1 C8 C5 C4 -97.8(4) . . . . ?
N4 Si2 N3 C31 -2.25(16) . . . . ?
N4 Si2 N3 C26 150.7(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C32 C37 C36 C35 0.2(5) . . . . ?
C8 N2 C13 C16 162.9(3) . . . . ?
C8 N2 C13 C15 43.0(5) . . . . ?
C8 N2 C13 C14 -79.8(4) . . . . ?
C8 N1 C12 C10 -68.2(4) . . . . ?
C8 N1 C12 C11 172.8(3) . . . . ?
C8 N1 C12 C9 54.9(4) . . . . ?
C8 C5 C6 C7 -177.9(3) . . . . ?
C8 C5 C4 C3 177.0(3) . . . . ?
C33 C32 C31 N3 -110.6(4) . . . . ?
C33 C32 C31 N4 79.3(4) . . . . ?
C33 C32 C37 C36 -2.0(5) . . . . ?
C33 C34 C35 C36 -1.7(5) . . . . ?
C33 C34 C35 C38 177.0(3) . . . . ?
C5 C6 C7 C2 1.0(5) . . . . ?
C5 C4 C3 C2 0.7(5) . . . . ?
C31 N3 C26 C23 171.9(3) . . . . ?
C31 N3 C26 C25 -68.4(4) . . . . ?
C31 N3 C26 C24 53.6(4) . . . . ?
C31 N4 C27 C29 46.8(4) . . . . ?
C31 N4 C27 C28 168.0(3) . . . . ?
C31 N4 C27 C30 -75.4(4) . . . . ?
C31 C32 C33 C34 -176.8(3) . . . . ?
C31 C32 C37 C36 176.8(3) . . . . ?
C37 C32 C33 C34 1.9(5) . . . . ?
C37 C32 C31 N3 70.6(4) . . . . ?
C37 C32 C31 N4 -99.4(4) . . . . ?
C37 C36 C35 C34 1.7(5) . . . . ?
C37 C36 C35 C38 -177.0(3) . . . . ?
C6 C5 C4 C3 -2.4(5) . . . . ?
C27 N4 C31 N3 176.5(3) . . . . ?
C27 N4 C31 C32 -12.0(5) . . . . ?
C13 N2 C8 N1 178.4(3) . . . . ?
C13 N2 C8 C5 -3.3(5) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C4 C3 C2 C7 1.8(5) . . . . ?
C4 C3 C2 C1 -178.7(3) . . . . ?
C26 N3 C31 N4 -153.7(3) . . . . ?
C26 N3 C31 C32 34.6(4) . . . . ?
C12 N1 C8 N2 -160.9(3) . . . . ?
C12 N1 C8 C5 20.8(5) . . . . ?
C3 C2 C7 C6 -2.7(5) . . . . ?
C1 C2 C7 C6 177.8(3) . . . . ?

_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_231208f_auto
_database_code_depnum_ccdc_archive 'CCDC 2312924'
loop_
_audit_author_name
_audit_author_address
'Qingshuang Li'
;shandong university
China
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H68 Cl3 Fe N4 P2 Si2'
_chemical_formula_sum            'C38 H68 Cl3 Fe N4 P2 Si2'
_chemical_formula_weight         861.28
_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'
Fe Fe -1.1336 3.1974 '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'
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                   13.6644(2)
_cell_length_b                   20.2740(3)
_cell_length_c                   16.7641(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5530(10)
_cell_angle_gamma                90
_cell_volume                     4639.58(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18494
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.7720
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    5.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36306
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.555
_diffrn_reflns_theta_min         3.237
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  17.00   0.50    0.10    --  -48.42  19.00 150.00   88
  2  ω    -65.00 -38.00   0.50    0.50    --  -91.75  57.00  90.00   54
  3  ω    -60.00 -25.00   0.50    0.50    --  -91.75  57.00 -30.00   70
  4  ω    -22.00   4.00   0.50    0.10    --  -48.42  19.00-180.00   52
  5  ω    -54.00 -26.00   0.50    0.50    --  -91.75  57.00-120.00   56
  6  ω   -152.00 -85.00   0.50    0.50    --  -91.75 -38.00   0.00  134
  7  ω   -160.00-112.00   0.50    0.50    --  -91.75 -85.00 -55.00   96
  8  ω   -120.00 -74.00   0.50    0.10    --  -48.42-125.00  30.00   92
  9  ω   -120.00 -74.00   0.50    0.10    --  -48.42-125.00  90.00   92
 10  ω   -165.00 -83.00   0.50    0.50    --  -91.75 -38.00 -30.00  164
 11  ω    -69.00 -44.00   0.50    0.50    --  -91.75  85.00  64.00   50
 12  ω    -75.00  24.00   0.50    0.10    --  -48.42  85.00  64.00  198
 13  ω     36.00  62.00   0.50    0.50    --  106.65 -77.00-150.00   52
 14  ω     36.00  61.00   0.50    0.50    --  106.65 -57.00-150.00   50
 15  ω     65.00 105.00   0.50    0.50    --  106.65 -77.00-150.00   80
 16  ω     37.00  66.00   0.50    0.50    --  106.65 -57.00 -30.00   58
 17  ω     37.00  63.00   0.50    0.50    --  106.65 -57.00   0.00   52
 18  ω     36.00  62.00   0.50    0.50    --  106.65 -57.00  90.00   52
 19  ω     34.00  93.00   0.50    0.10    --   48.42-125.00  60.00  118
 20  ω     46.00  71.00   0.50    0.10    --   48.42 -85.00 -55.00   50
 21  ω      4.00  40.00   0.50    0.10    --   48.42 -85.00 -55.00   72
 22  ω     57.00 128.00   0.50    0.50    --  106.65 -85.00 -55.00  142
 23  ω    104.00 176.00   0.50    0.50    --  106.65  38.00-180.00  144
 24  ω     94.00 167.00   0.50    0.50    --  106.65  57.00  30.00  146
 25  ω    104.00 168.00   0.50    0.50    --  106.65  85.00  64.00  128
;
_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                7937
_reflns_number_total             9217
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.033
_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)+(0.0717P)²+7.1359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C6(H6), C5(H5), C3(H3), C34(H34), C4(H4), C36(H36), C35(H35)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C19(H19A,
 H19B,H19C), C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C15(H15A,H15B,H15C), C9(H9A,
 H9B,H9C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C),
 C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C38(H38A,H38B,
 H38C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe1 Fe 0.74564(3) 0.53010(2) 0.24679(3) 0.02169(12) Uani 1 1 d . . . . .
Cl2 Cl 0.82377(5) 0.47306(3) 0.13903(4) 0.02313(15) Uani 1 1 d . . . . .
P2 P 0.85363(6) 0.47397(4) 0.32294(5) 0.02820(18) Uani 1 1 d . . . . .
Cl1 Cl 0.62216(6) 0.41941(5) 0.39545(5) 0.0396(2) Uani 1 1 d . . . . .
Si1 Si 0.61911(6) 0.47258(4) 0.28316(5) 0.02444(18) Uani 1 1 d . . . . .
P1 P 0.65803(6) 0.57408(4) 0.14510(5) 0.02923(18) Uani 1 1 d . . . . .
Si2 Si 0.82228(6) 0.62236(4) 0.27489(5) 0.02492(18) Uani 1 1 d . . . . .
Cl3 Cl 0.75667(6) 0.71700(4) 0.24367(6) 0.0448(2) Uani 1 1 d . . . . .
N2 N 0.53136(18) 0.41286(13) 0.22935(15) 0.0279(5) Uani 1 1 d . . . . .
N4 N 0.95294(18) 0.65298(13) 0.26638(15) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.48992(18) 0.50310(14) 0.28621(15) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.87430(19) 0.65133(13) 0.37480(15) 0.0290(5) Uani 1 1 d . . . . .
C7 C 0.3547(2) 0.44647(17) 0.20517(19) 0.0319(7) Uani 1 1 d . . . . .
C8 C 0.4561(2) 0.45187(16) 0.24200(18) 0.0284(6) Uani 1 1 d . . . . .
C32 C 1.0456(2) 0.69818(17) 0.38775(19) 0.0310(7) Uani 1 1 d . . . . .
C31 C 0.9594(2) 0.66869(15) 0.34315(19) 0.0278(6) Uani 1 1 d . . . . .
C33 C 1.1101(2) 0.65780(19) 0.4309(2) 0.0382(8) Uani 1 1 d . . . . .
H33 H 1.100765 0.611370 0.430179 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3308(2) 0.48771(18) 0.1410(2) 0.0352(7) Uani 1 1 d . . . . .
H6 H 0.377374 0.518859 0.123823 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2852(3) 0.40212(19) 0.2307(2) 0.0387(8) Uani 1 1 d . . . . .
H5 H 0.299999 0.374148 0.275084 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0240(2) 0.66039(17) 0.2027(2) 0.0326(7) Uani 1 1 d . . . . .
C3 C 0.2396(2) 0.48371(18) 0.1019(2) 0.0366(7) Uani 1 1 d . . . . .
H3 H 0.224487 0.512071 0.057955 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5380(2) 0.34859(17) 0.1875(2) 0.0348(7) Uani 1 1 d . . . . .
C34 C 1.0615(3) 0.76570(17) 0.3880(2) 0.0372(7) Uani 1 1 d . . . . .
H34 H 1.018930 0.793658 0.357055 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8600(3) 0.48450(18) 0.4310(2) 0.0385(8) Uani 1 1 d . . . . .
H21A H 0.879158 0.529948 0.444079 0.058 Uiso 1 1 calc R U . . .
H21B H 0.908644 0.453972 0.454838 0.058 Uiso 1 1 calc R U . . .
H21C H 0.795759 0.475237 0.452150 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1697(2) 0.43887(18) 0.1259(2) 0.0370(8) Uani 1 1 d . . . . .
C4 C 0.1941(2) 0.39891(19) 0.1912(2) 0.0398(8) Uani 1 1 d . . . . .
H4 H 0.146980 0.368537 0.209209 0.048 Uiso 1 1 calc R U . . .
C36 C 1.1391(3) 0.7928(2) 0.4332(2) 0.0446(9) Uani 1 1 d . . . . .
H36 H 1.148885 0.839241 0.433411 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5960(3) 0.51517(18) 0.0770(2) 0.0381(8) Uani 1 1 d . . . . .
H18A H 0.643441 0.482645 0.059282 0.057 Uiso 1 1 calc R U . . .
H18B H 0.567442 0.538779 0.030549 0.057 Uiso 1 1 calc R U . . .
H18C H 0.543977 0.492617 0.104739 0.057 Uiso 1 1 calc R U . . .
C22 C 0.9839(2) 0.48789(19) 0.3050(2) 0.0401(8) Uani 1 1 d . . . . .
H22A H 0.995607 0.479821 0.248542 0.060 Uiso 1 1 calc R U . . .
H22B H 1.024126 0.457715 0.338228 0.060 Uiso 1 1 calc R U . . .
H22C H 1.001288 0.533550 0.318529 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7310(3) 0.6469(2) 0.4543(2) 0.0456(9) Uani 1 1 d . . . . .
H24A H 0.690189 0.662660 0.408726 0.068 Uiso 1 1 calc R U . . .
H24B H 0.702181 0.660872 0.504098 0.068 Uiso 1 1 calc R U . . .
H24C H 0.734752 0.598664 0.452843 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8531(3) 0.38426(16) 0.3150(2) 0.0388(8) Uani 1 1 d . . . . .
H20A H 0.792620 0.366848 0.336159 0.058 Uiso 1 1 calc R U . . .
H20B H 0.909673 0.366222 0.345648 0.058 Uiso 1 1 calc R U . . .
H20C H 0.856761 0.371514 0.258781 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5560(3) 0.63017(18) 0.1618(2) 0.0403(8) Uani 1 1 d . . . . .
H17A H 0.506088 0.607129 0.191430 0.060 Uiso 1 1 calc R U . . .
H17B H 0.527322 0.645013 0.110256 0.060 Uiso 1 1 calc R U . . .
H17C H 0.579953 0.668413 0.192637 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5050(3) 0.5884(2) 0.3866(2) 0.0436(9) Uani 1 1 d . . . . .
H11A H 0.555939 0.562078 0.414544 0.065 Uiso 1 1 calc R U . . .
H11B H 0.470425 0.614809 0.425484 0.065 Uiso 1 1 calc R U . . .
H11C H 0.535088 0.617756 0.348284 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8337(3) 0.67579(19) 0.4503(2) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.4324(2) 0.54265(19) 0.3424(2) 0.0363(8) Uani 1 1 d . . . . .
C37 C 1.2029(3) 0.7522(2) 0.4784(2) 0.0451(9) Uani 1 1 d . . . . .
C19 C 0.7239(3) 0.62052(19) 0.0714(2) 0.0404(8) Uani 1 1 d . . . . .
H19A H 0.751325 0.660671 0.096151 0.061 Uiso 1 1 calc R U . . .
H19B H 0.678820 0.632488 0.026694 0.061 Uiso 1 1 calc R U . . .
H19C H 0.777144 0.593377 0.051837 0.061 Uiso 1 1 calc R U . . .
C1 C 0.0724(3) 0.4336(2) 0.0808(3) 0.0496(10) Uani 1 1 d . . . . .
H1A H 0.069131 0.466151 0.037546 0.074 Uiso 1 1 calc R U . . .
H1B H 0.019589 0.441990 0.117183 0.074 Uiso 1 1 calc R U . . .
H1C H 0.064922 0.389174 0.058246 0.074 Uiso 1 1 calc R U . . .
C35 C 1.1886(3) 0.6848(2) 0.4753(2) 0.0447(9) Uani 1 1 d . . . . .
H35 H 1.232968 0.656487 0.503908 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8952(3) 0.6543(2) 0.5244(2) 0.0535(11) Uani 1 1 d . . . . .
H23A H 0.904416 0.606411 0.523417 0.080 Uiso 1 1 calc R U . . .
H23B H 0.861426 0.666711 0.572545 0.080 Uiso 1 1 calc R U . . .
H23C H 0.959239 0.676181 0.524736 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6457(3) 0.3355(2) 0.1774(3) 0.0454(9) Uani 1 1 d . . . . .
H15A H 0.673312 0.370788 0.145347 0.068 Uiso 1 1 calc R U . . .
H15B H 0.653568 0.293119 0.150237 0.068 Uiso 1 1 calc R U . . .
H15C H 0.680020 0.334066 0.229917 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3521(3) 0.5843(2) 0.3005(2) 0.0513(10) Uani 1 1 d . . . . .
H9A H 0.381529 0.613778 0.261875 0.077 Uiso 1 1 calc R U . . .
H9B H 0.318830 0.610597 0.340169 0.077 Uiso 1 1 calc R U . . .
H9C H 0.304629 0.555251 0.272577 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4827(3) 0.3473(2) 0.1064(3) 0.0538(11) Uani 1 1 d . . . . .
H13A H 0.412969 0.355681 0.113551 0.081 Uiso 1 1 calc R U . . .
H13B H 0.490604 0.304024 0.081532 0.081 Uiso 1 1 calc R U . . .
H13C H 0.508892 0.381529 0.071925 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3850(3) 0.4965(2) 0.4021(2) 0.0526(10) Uani 1 1 d . . . . .
H12A H 0.336799 0.468233 0.373596 0.079 Uiso 1 1 calc R U . . .
H12B H 0.352235 0.522727 0.442066 0.079 Uiso 1 1 calc R U . . .
H12C H 0.435585 0.468924 0.428579 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9846(3) 0.6218(3) 0.1317(3) 0.0615(13) Uani 1 1 d . . . . .
H27A H 0.973683 0.575917 0.147469 0.092 Uiso 1 1 calc R U . . .
H27B H 1.031931 0.623061 0.089478 0.092 Uiso 1 1 calc R U . . .
H27C H 0.922518 0.641215 0.111833 0.092 Uiso 1 1 calc R U . . .
C26 C 0.8250(3) 0.7514(2) 0.4487(3) 0.0573(11) Uani 1 1 d . . . . .
H26A H 0.890605 0.771004 0.449494 0.086 Uiso 1 1 calc R U . . .
H26B H 0.790768 0.766346 0.495590 0.086 Uiso 1 1 calc R U . . .
H26C H 0.788052 0.765133 0.400066 0.086 Uiso 1 1 calc R U . . .
C14 C 0.4976(4) 0.2951(2) 0.2411(3) 0.0580(11) Uani 1 1 d . . . . .
H14A H 0.529930 0.298019 0.294379 0.087 Uiso 1 1 calc R U . . .
H14B H 0.510189 0.251598 0.218145 0.087 Uiso 1 1 calc R U . . .
H14C H 0.426925 0.301276 0.245227 0.087 Uiso 1 1 calc R U . . .
C29 C 1.0313(4) 0.7319(2) 0.1803(3) 0.0720(15) Uani 1 1 d . . . . .
H29A H 0.965435 0.749646 0.168607 0.108 Uiso 1 1 calc R U . . .
H29B H 1.070314 0.736264 0.132949 0.108 Uiso 1 1 calc R U . . .
H29C H 1.062742 0.756559 0.224721 0.108 Uiso 1 1 calc R U . . .
C38 C 1.2857(3) 0.7811(3) 0.5301(3) 0.0715(15) Uani 1 1 d . . . . .
H38A H 1.286061 0.829203 0.523969 0.107 Uiso 1 1 calc R U . . .
H38B H 1.348211 0.763093 0.513598 0.107 Uiso 1 1 calc R U . . .
H38C H 1.276487 0.769845 0.586062 0.107 Uiso 1 1 calc R U . . .
C28 C 1.1247(3) 0.6336(3) 0.2270(3) 0.0678(14) Uani 1 1 d . . . . .
H28A H 1.152272 0.658931 0.272403 0.102 Uiso 1 1 calc R U . . .
H28B H 1.167701 0.637317 0.182013 0.102 Uiso 1 1 calc R U . . .
H28C H 1.118987 0.587110 0.242315 0.102 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
Fe1 Cl2 2.4316(7) . ?
Fe1 P2 2.2213(9) . ?
Fe1 Si1 2.1943(9) . ?
Fe1 P1 2.2254(9) . ?
Fe1 Si2 2.1846(9) . ?
P2 C21 1.822(4) . ?
P2 C22 1.840(4) . ?
P2 C20 1.824(3) . ?
Cl1 Si1 2.1680(11) . ?
Si1 N2 1.903(3) . ?
Si1 N1 1.873(3) . ?
P1 C18 1.834(3) . ?
P1 C17 1.830(4) . ?
P1 C19 1.823(4) . ?
Si2 Cl3 2.1720(11) . ?
Si2 N4 1.902(3) . ?
Si2 N3 1.884(3) . ?
N2 C8 1.322(4) . ?
N2 C16 1.485(4) . ?
N4 C31 1.325(4) . ?
N4 C30 1.482(4) . ?
N1 C8 1.346(4) . ?
N1 C10 1.488(4) . ?
N3 C31 1.346(4) . ?
N3 C25 1.489(4) . ?
C7 C8 1.495(4) . ?
C7 C6 1.390(5) . ?
C7 C5 1.390(5) . ?
C32 C31 1.492(4) . ?
C32 C33 1.383(5) . ?
C32 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C35 1.389(5) . ?
C6 H6 0.9500 . ?
C6 C3 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(5) . ?
C30 C27 1.504(5) . ?
C30 C29 1.503(5) . ?
C30 C28 1.518(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(5) . ?
C16 C15 1.512(5) . ?
C16 C13 1.526(5) . ?
C16 C14 1.528(5) . ?
C34 H34 0.9500 . ?
C34 C36 1.389(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 C4 1.390(5) . ?
C2 C1 1.505(5) . ?
C4 H4 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.398(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.526(5) . ?
C25 C23 1.532(5) . ?
C25 C26 1.538(6) . ?
C10 C9 1.530(5) . ?
C10 C12 1.534(6) . ?
C37 C35 1.381(6) . ?
C37 C38 1.512(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C35 H35 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 Fe1 Cl2 83.16(3) . . ?
P2 Fe1 P1 165.10(4) . . ?
Si1 Fe1 Cl2 109.34(3) . . ?
Si1 Fe1 P2 94.56(3) . . ?
Si1 Fe1 P1 91.27(3) . . ?
P1 Fe1 Cl2 81.98(3) . . ?
Si2 Fe1 Cl2 110.20(3) . . ?
Si2 Fe1 P2 90.86(3) . . ?
Si2 Fe1 Si1 140.46(4) . . ?
Si2 Fe1 P1 93.35(3) . . ?
C21 P2 Fe1 120.83(12) . . ?
C21 P2 C22 98.10(18) . . ?
C21 P2 C20 100.93(17) . . ?
C22 P2 Fe1 116.74(12) . . ?
C20 P2 Fe1 117.94(12) . . ?
C20 P2 C22 98.14(17) . . ?
Cl1 Si1 Fe1 121.37(4) . . ?
N2 Si1 Fe1 133.96(9) . . ?
N2 Si1 Cl1 94.74(9) . . ?
N1 Si1 Fe1 125.96(9) . . ?
N1 Si1 Cl1 97.01(9) . . ?
N1 Si1 N2 69.42(12) . . ?
C18 P1 Fe1 115.72(12) . . ?
C17 P1 Fe1 121.28(12) . . ?
C17 P1 C18 99.54(18) . . ?
C19 P1 Fe1 117.44(12) . . ?
C19 P1 C18 98.23(16) . . ?
C19 P1 C17 100.69(18) . . ?
Cl3 Si2 Fe1 121.04(4) . . ?
N4 Si2 Fe1 134.91(9) . . ?
N4 Si2 Cl3 94.15(9) . . ?
N3 Si2 Fe1 128.08(9) . . ?
N3 Si2 Cl3 94.25(9) . . ?
N3 Si2 N4 69.31(11) . . ?
C8 N2 Si1 91.2(2) . . ?
C8 N2 C16 131.7(3) . . ?
C16 N2 Si1 137.0(2) . . ?
C31 N4 Si2 91.58(19) . . ?
C31 N4 C30 131.1(3) . . ?
C30 N4 Si2 137.3(2) . . ?
C8 N1 Si1 91.8(2) . . ?
C8 N1 C10 125.9(3) . . ?
C10 N1 Si1 136.1(2) . . ?
C31 N3 Si2 91.68(19) . . ?
C31 N3 C25 127.5(3) . . ?
C25 N3 Si2 136.0(2) . . ?
C6 C7 C8 117.2(3) . . ?
C5 C7 C8 123.6(3) . . ?
C5 C7 C6 119.1(3) . . ?
N2 C8 N1 107.4(3) . . ?
N2 C8 C7 127.1(3) . . ?
N1 C8 C7 125.0(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 C34 119.1(3) . . ?
C34 C32 C31 121.2(3) . . ?
N4 C31 N3 107.4(3) . . ?
N4 C31 C32 126.9(3) . . ?
N3 C31 C32 125.7(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C35 120.3(4) . . ?
C35 C33 H33 119.8 . . ?
C7 C6 H6 119.8 . . ?
C3 C6 C7 120.5(3) . . ?
C3 C6 H6 119.8 . . ?
C7 C5 H5 120.2 . . ?
C4 C5 C7 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
N4 C30 C27 107.1(3) . . ?
N4 C30 C29 109.3(3) . . ?
N4 C30 C28 112.7(3) . . ?
C27 C30 C28 108.3(4) . . ?
C29 C30 C27 109.2(4) . . ?
C29 C30 C28 110.1(4) . . ?
C6 C3 H3 119.4 . . ?
C6 C3 C2 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
N2 C16 C15 106.7(3) . . ?
N2 C16 C13 113.4(3) . . ?
N2 C16 C14 108.3(3) . . ?
C15 C16 C13 110.1(3) . . ?
C15 C16 C14 108.7(3) . . ?
C13 C16 C14 109.6(3) . . ?
C32 C34 H34 119.7 . . ?
C32 C34 C36 120.6(3) . . ?
C36 C34 H34 119.7 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C2 C1 120.3(4) . . ?
C4 C2 C3 117.7(3) . . ?
C4 C2 C1 122.0(3) . . ?
C5 C4 C2 121.9(3) . . ?
C5 C4 H4 119.1 . . ?
C2 C4 H4 119.1 . . ?
C34 C36 H36 119.9 . . ?
C34 C36 C37 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
N3 C25 C24 106.8(3) . . ?
N3 C25 C23 112.5(3) . . ?
N3 C25 C26 110.4(3) . . ?
C24 C25 C23 109.1(3) . . ?
C24 C25 C26 108.2(3) . . ?
C23 C25 C26 109.6(3) . . ?
N1 C10 C11 106.6(3) . . ?
N1 C10 C9 113.2(3) . . ?
N1 C10 C12 109.5(3) . . ?
C11 C10 C9 108.9(3) . . ?
C11 C10 C12 109.8(3) . . ?
C9 C10 C12 108.7(3) . . ?
C36 C37 C38 120.9(4) . . ?
C35 C37 C36 118.6(3) . . ?
C35 C37 C38 120.4(4) . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C35 H35 119.5 . . ?
C37 C35 C33 121.0(4) . . ?
C37 C35 H35 119.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Fe1 Si1 N1 C8 127.67(17) . . . . ?
Fe1 Si1 N1 C10 -80.9(3) . . . . ?
Fe1 Si2 N3 C31 132.83(16) . . . . ?
Fe1 Si2 N3 C25 -72.1(3) . . . . ?
Cl1 Si1 N1 C8 -94.83(18) . . . . ?
Cl1 Si1 N1 C10 56.6(3) . . . . ?
Si1 N2 C8 N1 -3.3(2) . . . . ?
Si1 N2 C8 C7 168.6(3) . . . . ?
Si1 N2 C16 C15 -10.7(4) . . . . ?
Si1 N2 C16 C13 -132.0(3) . . . . ?
Si1 N2 C16 C14 106.1(4) . . . . ?
Si1 N1 C8 N2 3.4(2) . . . . ?
Si1 N1 C8 C7 -168.8(3) . . . . ?
Si1 N1 C10 C11 28.6(5) . . . . ?
Si1 N1 C10 C9 148.3(3) . . . . ?
Si1 N1 C10 C12 -90.1(4) . . . . ?
Si2 N4 C31 N3 1.8(2) . . . . ?
Si2 N4 C31 C32 -180.0(3) . . . . ?
Si2 N4 C30 C27 -13.4(5) . . . . ?
Si2 N4 C30 C29 104.8(4) . . . . ?
Si2 N4 C30 C28 -132.4(4) . . . . ?
Si2 N3 C31 N4 -1.9(2) . . . . ?
Si2 N3 C31 C32 179.9(3) . . . . ?
Si2 N3 C25 C24 25.8(5) . . . . ?
Si2 N3 C25 C23 145.5(3) . . . . ?
Si2 N3 C25 C26 -91.6(4) . . . . ?
Cl3 Si2 N3 C31 -91.51(18) . . . . ?
Cl3 Si2 N3 C25 63.6(3) . . . . ?
N2 Si1 N1 C8 -2.39(18) . . . . ?
N2 Si1 N1 C10 149.0(4) . . . . ?
N4 Si2 N3 C31 1.32(18) . . . . ?
N4 Si2 N3 C25 156.4(4) . . . . ?
C7 C6 C3 C2 0.3(5) . . . . ?
C7 C5 C4 C2 0.2(6) . . . . ?
C8 N2 C16 C15 168.1(3) . . . . ?
C8 N2 C16 C13 46.7(5) . . . . ?
C8 N2 C16 C14 -75.1(4) . . . . ?
C8 N1 C10 C11 172.4(3) . . . . ?
C8 N1 C10 C9 -67.9(4) . . . . ?
C8 N1 C10 C12 53.6(4) . . . . ?
C8 C7 C6 C3 177.5(3) . . . . ?
C8 C7 C5 C4 -177.7(3) . . . . ?
C32 C33 C35 C37 1.1(6) . . . . ?
C32 C34 C36 C37 0.7(6) . . . . ?
C31 N4 C30 C27 168.8(4) . . . . ?
C31 N4 C30 C29 -72.9(5) . . . . ?
C31 N4 C30 C28 49.8(5) . . . . ?
C31 N3 C25 C24 173.8(3) . . . . ?
C31 N3 C25 C23 -66.5(5) . . . . ?
C31 N3 C25 C26 56.3(5) . . . . ?
C31 C32 C33 C35 -177.4(3) . . . . ?
C31 C32 C34 C36 176.6(3) . . . . ?
C33 C32 C31 N4 -96.8(4) . . . . ?
C33 C32 C31 N3 81.1(4) . . . . ?
C33 C32 C34 C36 -2.2(5) . . . . ?
C6 C7 C8 N2 -99.6(4) . . . . ?
C6 C7 C8 N1 71.0(4) . . . . ?
C6 C7 C5 C4 1.1(5) . . . . ?
C6 C3 C2 C4 0.9(5) . . . . ?
C6 C3 C2 C1 -177.8(3) . . . . ?
C5 C7 C8 N2 79.3(4) . . . . ?
C5 C7 C8 N1 -110.1(4) . . . . ?
C5 C7 C6 C3 -1.4(5) . . . . ?
C30 N4 C31 N3 -179.7(3) . . . . ?
C30 N4 C31 C32 -1.5(5) . . . . ?
C3 C2 C4 C5 -1.2(5) . . . . ?
C16 N2 C8 N1 177.5(3) . . . . ?
C16 N2 C8 C7 -10.5(5) . . . . ?
C34 C32 C31 N4 84.5(4) . . . . ?
C34 C32 C31 N3 -97.7(4) . . . . ?
C34 C32 C33 C35 1.4(5) . . . . ?
C34 C36 C37 C35 1.7(6) . . . . ?
C34 C36 C37 C38 -177.9(4) . . . . ?
C36 C37 C35 C33 -2.6(6) . . . . ?
C25 N3 C31 N4 -160.2(3) . . . . ?
C25 N3 C31 C32 21.6(5) . . . . ?
C10 N1 C8 N2 -152.4(3) . . . . ?
C10 N1 C8 C7 35.4(5) . . . . ?
C1 C2 C4 C5 177.5(3) . . . . ?
C38 C37 C35 C33 177.1(4) . . . . ?

_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_231124a_auto
_database_code_depnum_ccdc_archive 'CCDC 2310168'
loop_
_audit_author_name
_audit_author_address
'Qingshuang Li'
;shandong university
China
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H80 Cl3 Fe N4 P2 Si2'
_chemical_formula_sum            'C44 H80 Cl3 Fe N4 P2 Si2'
_chemical_formula_weight         945.44
_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'
Fe Fe -1.1336 3.1974 '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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.6307(4)
_cell_length_b                   10.3205(2)
_cell_length_c                   24.7701(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.412(2)
_cell_angle_gamma                90
_cell_volume                     5148.01(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    173.01(18)
_cell_measurement_theta_max      76.3030
_cell_measurement_theta_min      3.8100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17284
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.834
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00 103.00   0.50    0.20    --  106.65 -77.00-180.00   60
  2  ω     75.00 103.00   0.50    0.20    --  106.65 -99.00-150.00   56
  3  ω     42.00  90.00   0.50    0.20    --  106.65 -99.00 -60.00   96
  4  ω     34.00  63.00   0.50    0.20    --  106.65 -57.00   0.00   58
  5  ω     34.00  66.00   0.50    0.20    --  106.65 -57.00  30.00   64
  6  ω     49.00  94.00   0.50    0.20    --  106.65 -99.00  60.00   90
  7  ω     66.00  98.00   0.50    0.20    --  106.65 -77.00  60.00   64
  8  ω     34.00  59.00   0.50    0.20    --  106.65 -57.00  90.00   50
  9  ω     34.00  65.00   0.50    0.20    --  106.65 -57.00  60.00   62
 10  ω     55.00 117.00   0.50    0.07    --   48.42  32.00 164.00  124
 11  ω     94.00 171.00   0.50    0.20    --  106.65  32.00 164.00  154
 12  ω      2.00  37.00   0.50    0.07    --   48.42 -32.00   5.00   70
 13  ω     -5.00  24.00   0.50    0.07    --  -48.42  32.00 164.00   58
 14  ω    -37.00  -8.00   0.50    0.07    --  -48.42  32.00 164.00   58
 15  ω    -25.00  25.00   0.50    0.07    --  -48.42  19.00 -30.00  100
 16  ω    -66.00 -32.00   0.50    0.20    --  -91.75  57.00 -30.00   68
 17  ω    -66.00 -29.00   0.50    0.20    --  -91.75  57.00-120.00   74
 18  ω    -64.00 -20.00   0.50    0.20    --  -91.75  57.00-150.00   88
 19  ω    -62.00 -24.00   0.50    0.20    --  -91.75  57.00-180.00   76
 20  ω   -148.00 -78.00   0.50    0.20    --  -91.75 -57.00-120.00  140
 21  ω   -104.00 -74.00   0.50    0.07    --  -48.42-125.00 -60.00   60
 22  ω   -111.00 -75.00   0.50    0.07    --  -48.42-125.00 -30.00   72
 23  ω   -104.00 -79.00   0.50    0.20    --  -91.75 -32.00   5.00   50
 24  ω   -122.00 -42.00   0.50    0.07    --  -48.42 -32.00   5.00  160
 25  ω   -159.00-103.00   0.50    0.20    --  -91.75 -99.00 150.00  112
;
_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                3998
_reflns_number_total             4515
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.373
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²+15.8662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C7(H7)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C), C21(H21A,H21B,
 H21C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C14(H14A,H14B,H14C), C13(H13A,
 H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe1 Fe 0.250000 0.36705(7) 0.500000 0.0205(2) Uani 1 2 d S T P . .
Cl2 Cl 0.250000 0.60545(10) 0.500000 0.0177(3) Uani 1 2 d S T P . .
Cl1 Cl 0.19432(4) 0.21801(9) 0.34908(4) 0.0301(2) Uani 1 1 d . . . . .
Si1 Si 0.27143(4) 0.30002(9) 0.42472(4) 0.0204(2) Uani 1 1 d . . . . .
P1 P 0.35848(5) 0.38897(10) 0.55109(4) 0.0276(3) Uani 1 1 d . . . . .
N1 N 0.32019(15) 0.3686(3) 0.38109(13) 0.0248(7) Uani 1 1 d . . . . .
N2 N 0.33697(14) 0.1826(3) 0.42330(13) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.35715(17) 0.2630(4) 0.39003(15) 0.0245(8) Uani 1 1 d . . . . .
C10 C 0.41223(18) 0.2374(4) 0.36880(16) 0.0269(8) Uani 1 1 d . . . . .
C6 C 0.52928(18) 0.2125(4) 0.38864(17) 0.0287(8) Uani 1 1 d . . . . .
H6 H 0.573710 0.214757 0.415663 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3209(2) 0.4915(4) 0.34958(17) 0.0300(9) Uani 1 1 d . . . . .
C8 C 0.47773(19) 0.2398(4) 0.40743(16) 0.0299(8) Uani 1 1 d . . . . .
H8 H 0.487192 0.260385 0.447028 0.036 Uiso 1 1 calc R U . . .
C5 C 0.51732(18) 0.1817(4) 0.33090(16) 0.0262(8) Uani 1 1 d . . . . .
C19 C 0.34489(19) 0.0390(4) 0.42753(17) 0.0275(8) Uani 1 1 d . . . . .
C9 C 0.39951(19) 0.2085(4) 0.31080(16) 0.0295(8) Uani 1 1 d . . . . .
H9 H 0.355094 0.207053 0.283735 0.035 Uiso 1 1 calc R U . . .
C7 C 0.45140(19) 0.1820(4) 0.29257(16) 0.0301(8) Uani 1 1 d . . . . .
H7 H 0.441918 0.163459 0.252786 0.036 Uiso 1 1 calc R U . . .
C4 C 0.57267(19) 0.1461(4) 0.30888(17) 0.0300(8) Uani 1 1 d . . . . .
C18 C 0.3034(2) -0.0087(4) 0.46222(19) 0.0324(9) Uani 1 1 d . . . . .
H18A H 0.319877 0.031168 0.500783 0.049 Uiso 1 1 calc R U . . .
H18B H 0.307081 -0.103160 0.466151 0.049 Uiso 1 1 calc R U . . .
H18C H 0.256842 0.015348 0.441900 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6405(2) 0.1358(4) 0.3581(2) 0.0373(10) Uani 1 1 d . . . . .
H2A H 0.652370 0.219907 0.377502 0.056 Uiso 1 1 calc R U . . .
H2B H 0.674029 0.110425 0.342178 0.056 Uiso 1 1 calc R U . . .
H2C H 0.638374 0.070523 0.386106 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3187(2) -0.0229(4) 0.36681(18) 0.0342(9) Uani 1 1 d . . . . .
H16A H 0.273325 0.007082 0.345521 0.051 Uiso 1 1 calc R U . . .
H16B H 0.318892 -0.117428 0.370559 0.051 Uiso 1 1 calc R U . . .
H16C H 0.347340 0.002259 0.345680 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3829(2) 0.4826(4) 0.61808(18) 0.0356(9) Uani 1 1 d . . . . .
H22A H 0.370048 0.435651 0.646758 0.053 Uiso 1 1 calc R U . . .
H22B H 0.360619 0.566989 0.610273 0.053 Uiso 1 1 calc R U . . .
H22C H 0.431105 0.495382 0.633196 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5571(2) 0.0136(4) 0.2782(2) 0.0397(10) Uani 1 1 d . . . . .
H3A H 0.550587 -0.051027 0.304608 0.060 Uiso 1 1 calc R U . . .
H3B H 0.594285 -0.012848 0.266973 0.060 Uiso 1 1 calc R U . . .
H3C H 0.516675 0.020360 0.243505 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3910(2) 0.5451(5) 0.3644(2) 0.0434(11) Uani 1 1 d . . . . .
H12A H 0.412045 0.556494 0.406453 0.065 Uiso 1 1 calc R U . . .
H12B H 0.388751 0.628821 0.345107 0.065 Uiso 1 1 calc R U . . .
H12C H 0.417248 0.484261 0.351099 0.065 Uiso 1 1 calc R U . . .
C1 C 0.5767(2) 0.2494(5) 0.26552(19) 0.0397(10) Uani 1 1 d . . . . .
H1A H 0.534625 0.251776 0.232231 0.060 Uiso 1 1 calc R U . . .
H1B H 0.612904 0.227851 0.252221 0.060 Uiso 1 1 calc R U . . .
H1C H 0.585065 0.334360 0.284486 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4113(2) 0.2460(4) 0.57471(18) 0.0369(9) Uani 1 1 d . . . . .
H21A H 0.456146 0.272828 0.599448 0.055 Uiso 1 1 calc R U . . .
H21B H 0.413042 0.199920 0.540724 0.055 Uiso 1 1 calc R U . . .
H21C H 0.392900 0.188667 0.596624 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4169(2) -0.0033(4) 0.4588(2) 0.0402(10) Uani 1 1 d . . . . .
H17A H 0.442621 0.015593 0.434418 0.060 Uiso 1 1 calc R U . . .
H17B H 0.418263 -0.096570 0.466628 0.060 Uiso 1 1 calc R U . . .
H17C H 0.435866 0.043914 0.495548 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4077(2) 0.4797(5) 0.51681(19) 0.0432(11) Uani 1 1 d . . . . .
H20A H 0.387894 0.565440 0.505022 0.065 Uiso 1 1 calc R U . . .
H20B H 0.408079 0.432358 0.482642 0.065 Uiso 1 1 calc R U . . .
H20C H 0.453296 0.489593 0.544535 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2886(2) 0.4675(5) 0.28411(18) 0.0430(11) Uani 1 1 d . . . . .
H14A H 0.316146 0.407382 0.271994 0.064 Uiso 1 1 calc R U . . .
H14B H 0.284742 0.549785 0.263374 0.064 Uiso 1 1 calc R U . . .
H14C H 0.244343 0.430055 0.275128 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2785(3) 0.5870(4) 0.3668(2) 0.0449(11) Uani 1 1 d . . . . .
H13A H 0.233480 0.552005 0.356479 0.067 Uiso 1 1 calc R U . . .
H13B H 0.276577 0.669074 0.346400 0.067 Uiso 1 1 calc R U . . .
H13C H 0.297798 0.601791 0.408758 0.067 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
Fe1 Cl2 2.4604(12) . ?
Fe1 Si1 2.1914(9) 2_556 ?
Fe1 Si1 2.1914(9) . ?
Fe1 P1 2.2341(9) 2_556 ?
Fe1 P1 2.2340(10) . ?
Cl1 Si1 2.1741(12) . ?
Si1 N1 1.901(3) . ?
Si1 N2 1.875(3) . ?
P1 C22 1.824(4) . ?
P1 C21 1.826(4) . ?
P1 C20 1.841(4) . ?
N1 C11 1.322(5) . ?
N1 C15 1.492(5) . ?
N2 C11 1.349(5) . ?
N2 C19 1.491(5) . ?
C11 C10 1.491(5) . ?
C10 C8 1.391(5) . ?
C10 C9 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C8 1.385(5) . ?
C6 C5 1.394(5) . ?
C15 C12 1.529(6) . ?
C15 C14 1.533(6) . ?
C15 C13 1.510(6) . ?
C8 H8 0.9500 . ?
C5 C7 1.395(5) . ?
C5 C4 1.531(5) . ?
C19 C18 1.532(5) . ?
C19 C16 1.539(5) . ?
C19 C17 1.528(6) . ?
C9 H9 0.9500 . ?
C9 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C4 C2 1.530(6) . ?
C4 C3 1.541(6) . ?
C4 C1 1.538(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Fe1 Cl2 108.40(3) . . ?
Si1 Fe1 Cl2 108.40(3) 2_556 . ?
Si1 Fe1 Si1 143.19(6) 2_556 . ?
Si1 Fe1 P1 90.53(3) 2_556 2_556 ?
Si1 Fe1 P1 93.14(3) . 2_556 ?
Si1 Fe1 P1 90.53(3) . . ?
Si1 Fe1 P1 93.13(3) 2_556 . ?
P1 Fe1 Cl2 84.19(3) 2_556 . ?
P1 Fe1 Cl2 84.19(3) . . ?
P1 Fe1 P1 168.38(7) . 2_556 ?
Cl1 Si1 Fe1 121.48(5) . . ?
N1 Si1 Fe1 134.42(10) . . ?
N1 Si1 Cl1 93.75(10) . . ?
N2 Si1 Fe1 128.04(10) . . ?
N2 Si1 Cl1 94.58(10) . . ?
N2 Si1 N1 69.48(13) . . ?
C22 P1 Fe1 117.67(15) . . ?
C22 P1 C21 101.4(2) . . ?
C22 P1 C20 97.2(2) . . ?
C21 P1 Fe1 120.28(15) . . ?
C21 P1 C20 99.2(2) . . ?
C20 P1 Fe1 117.05(15) . . ?
C11 N1 Si1 91.4(2) . . ?
C11 N1 C15 131.9(3) . . ?
C15 N1 Si1 136.6(2) . . ?
C11 N2 Si1 91.7(2) . . ?
C11 N2 C19 126.8(3) . . ?
C19 N2 Si1 135.2(2) . . ?
N1 C11 N2 107.4(3) . . ?
N1 C11 C10 126.8(3) . . ?
N2 C11 C10 125.8(3) . . ?
C8 C10 C11 119.9(3) . . ?
C8 C10 C9 118.8(3) . . ?
C9 C10 C11 121.3(3) . . ?
C8 C6 H6 119.3 . . ?
C8 C6 C5 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
N1 C15 C12 112.4(3) . . ?
N1 C15 C14 109.2(3) . . ?
N1 C15 C13 106.5(3) . . ?
C12 C15 C14 109.9(3) . . ?
C13 C15 C12 110.4(4) . . ?
C13 C15 C14 108.4(4) . . ?
C10 C8 H8 119.7 . . ?
C6 C8 C10 120.5(3) . . ?
C6 C8 H8 119.7 . . ?
C6 C5 C7 117.3(3) . . ?
C6 C5 C4 123.0(3) . . ?
C7 C5 C4 119.7(3) . . ?
N2 C19 C18 106.4(3) . . ?
N2 C19 C16 110.6(3) . . ?
N2 C19 C17 112.9(3) . . ?
C18 C19 C16 109.4(3) . . ?
C17 C19 C18 108.7(3) . . ?
C17 C19 C16 108.7(3) . . ?
C10 C9 H9 120.0 . . ?
C7 C9 C10 120.1(3) . . ?
C7 C9 H9 120.0 . . ?
C5 C7 H7 119.0 . . ?
C9 C7 C5 121.9(3) . . ?
C9 C7 H7 119.0 . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 C1 109.5(3) . . ?
C2 C4 C5 112.3(3) . . ?
C2 C4 C3 107.7(3) . . ?
C2 C4 C1 108.8(3) . . ?
C1 C4 C3 109.2(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C16 H16A 109.5 . . ?
C19 C16 H16B 109.5 . . ?
C19 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Fe1 Si1 N2 C11 -131.69(18) . . . . ?
Fe1 Si1 N2 C19 76.6(3) . . . . ?
Cl1 Si1 N2 C11 91.6(2) . . . . ?
Cl1 Si1 N2 C19 -60.1(3) . . . . ?
Si1 N1 C11 N2 -1.0(3) . . . . ?
Si1 N1 C11 C10 -179.6(3) . . . . ?
Si1 N1 C15 C12 132.6(4) . . . . ?
Si1 N1 C15 C14 -105.2(4) . . . . ?
Si1 N1 C15 C13 11.7(5) . . . . ?
Si1 N2 C11 N1 1.0(3) . . . . ?
Si1 N2 C11 C10 179.6(3) . . . . ?
Si1 N2 C19 C18 -26.6(5) . . . . ?
Si1 N2 C19 C16 92.3(4) . . . . ?
Si1 N2 C19 C17 -145.7(3) . . . . ?
N1 Si1 N2 C11 -0.7(2) . . . . ?
N1 Si1 N2 C19 -152.4(4) . . . . ?
N1 C11 C10 C8 107.1(5) . . . . ?
N1 C11 C10 C9 -74.1(5) . . . . ?
N2 C11 C10 C8 -71.3(5) . . . . ?
N2 C11 C10 C9 107.5(4) . . . . ?
C11 N1 C15 C12 -45.5(5) . . . . ?
C11 N1 C15 C14 76.7(5) . . . . ?
C11 N1 C15 C13 -166.4(4) . . . . ?
C11 N2 C19 C18 -170.2(3) . . . . ?
C11 N2 C19 C16 -51.4(5) . . . . ?
C11 N2 C19 C17 70.6(5) . . . . ?
C11 C10 C8 C6 178.1(4) . . . . ?
C11 C10 C9 C7 -178.3(4) . . . . ?
C10 C9 C7 C5 0.7(6) . . . . ?
C6 C5 C7 C9 -1.5(6) . . . . ?
C6 C5 C4 C2 5.5(5) . . . . ?
C6 C5 C4 C3 125.0(4) . . . . ?
C6 C5 C4 C1 -115.5(4) . . . . ?
C15 N1 C11 N2 177.7(3) . . . . ?
C15 N1 C11 C10 -0.8(6) . . . . ?
C8 C10 C9 C7 0.4(6) . . . . ?
C8 C6 C5 C7 1.2(6) . . . . ?
C8 C6 C5 C4 -177.7(4) . . . . ?
C5 C6 C8 C10 -0.1(6) . . . . ?
C19 N2 C11 N1 156.3(3) . . . . ?
C19 N2 C11 C10 -25.1(5) . . . . ?
C9 C10 C8 C6 -0.7(6) . . . . ?
C7 C5 C4 C2 -173.4(4) . . . . ?
C7 C5 C4 C3 -53.9(5) . . . . ?
C7 C5 C4 C1 65.6(5) . . . . ?
C4 C5 C7 C9 177.4(4) . . . . ?

_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
;
