# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1984164'
loop_
_audit_author_name
_audit_author_address
'Jeremy Krogman'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_3                   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack value is 0.099(10).
;
# Added during the CSD deposition process: Friday 14 February 2020 08:19 PM
# end Validation Reply Form

_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 Cl4 Fe N4 Si2'
_chemical_formula_sum            'C30 H46 Cl4 Fe N4 Si2'
_chemical_formula_weight         716.54
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4312(7)
_cell_length_b                   17.2983(12)
_cell_length_c                   19.8767(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.599(2)
_cell_angle_gamma                90
_cell_volume                     3785.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.407
_cell_measurement_theta_min      2.355
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0777 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.8988. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                12310
_reflns_number_total             15507
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 4990 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.099(10)
_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     763
_refine_ls_number_reflns         15507
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0579
_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)+(0.0998P)²+4.1885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1709
_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:
 C118(H118), C120(H120), C119(H119), C21(H21), C22(H22), C18(H18), C103(H103),
 C3(H3), C122(H122), C20(H20), C104(H104), C19(H19), C7(H7), C107(H107), C4(H4),
  C121(H121), C5(H5), C106(H106), C105(H105), C6(H6)
2.b Idealised Me refined as rotating group:
 C126(H12A,H12B,H12C), C110(H11D,H11E,H11F), C124(H12D,H12E,H12F), C30(H30A,
 H30B,H30C), C114(H11G,H11H,H11I), C24(H24A,H24B,H24C), C129(H12G,H12H,H12I),
 C125(H12J,H12K,H12L), C130(H13D,H13E,H13F), C111(H11J,H11K,H11L), C109(H10D,
 H10E,H10F), C10(H10A,H10B,H10C), C115(H11M,H11N,H11O), C113(H11P,H11Q,H11R),
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C9(H9A,
 H9B,H9C), C128(H12M,H12N,H12O), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.16735(10) 0.35913(6) 0.50019(6) 0.0281(3) Uani 1 1 d . . . . .
Fe11 Fe 1.20171(9) 0.65386(6) 0.97249(6) 0.0280(3) Uani 1 1 d . . . . .
Cl1 Cl -0.02066(15) 0.30547(9) 0.45619(10) 0.0239(4) Uani 1 1 d . . . . .
Cl12 Cl 1.05774(15) 0.71685(11) 1.01215(10) 0.0280(4) Uani 1 1 d . . . . .
Cl11 Cl 1.35369(17) 0.71713(11) 0.94220(11) 0.0342(4) Uani 1 1 d . . . . .
Cl2 Cl -0.31398(18) 0.28706(12) 0.52734(12) 0.0378(5) Uani 1 1 d . . . . .
Cl14 Cl 1.16974(19) 0.52386(14) 0.80315(12) 0.0427(5) Uani 1 1 d . . . . .
Cl13 Cl 1.21944(19) 0.48795(14) 1.11495(12) 0.0427(5) Uani 1 1 d . . . . .
Cl3 Cl -0.13677(19) 0.48349(14) 0.67378(11) 0.0408(5) Uani 1 1 d . . . . .
Cl4 Cl -0.1859(2) 0.52862(14) 0.36400(12) 0.0447(5) Uani 1 1 d . . . . .
Si1 Si -0.27691(19) 0.45269(12) 0.41411(12) 0.0277(5) Uani 1 1 d . . . . .
Si2 Si -0.05433(19) 0.42470(12) 0.60684(12) 0.0276(5) Uani 1 1 d . . . . .
Si12 Si 1.30860(19) 0.56451(13) 1.06431(12) 0.0285(5) Uani 1 1 d . . . . .
Si11 Si 1.08633(19) 0.58371(12) 0.86919(12) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.0901(6) 0.4738(4) 0.6109(3) 0.0291(14) Uani 1 1 d . . . . .
N101 N 1.4504(6) 0.5180(4) 1.0611(3) 0.0296(14) Uani 1 1 d . . . . .
N4 N 0.0687(6) 0.3680(4) 0.6641(4) 0.0312(15) Uani 1 1 d . . . . .
N104 N 0.9460(5) 0.5327(4) 0.8676(3) 0.0279(14) Uani 1 1 d . . . . .
N2 N -0.4076(6) 0.4188(4) 0.3451(4) 0.0317(15) Uani 1 1 d . . . . .
N1 N -0.4126(6) 0.5047(4) 0.4225(4) 0.0311(15) Uani 1 1 d . . . . .
N103 N 0.9588(6) 0.6359(4) 0.8125(4) 0.0314(15) Uani 1 1 d . . . . .
N102 N 1.4331(6) 0.6062(4) 1.1337(4) 0.0320(15) Uani 1 1 d . . . . .
C16 C 0.1505(7) 0.4104(5) 0.6439(4) 0.0285(17) Uani 1 1 d . . . . .
C118 C 0.7232(8) 0.6554(5) 0.8778(4) 0.0356(18) Uani 1 1 d . . . . .
H118 H 0.786238 0.675866 0.914824 0.043 Uiso 1 1 calc R . . . .
C120 C 0.5092(8) 0.6396(5) 0.8191(5) 0.040(2) Uani 1 1 d . . . . .
H120 H 0.426330 0.649159 0.816693 0.048 Uiso 1 1 calc R . . . .
C117 C 0.7511(7) 0.6078(5) 0.8267(4) 0.0301(17) Uani 1 1 d . . . . .
C17 C 0.2796(7) 0.3909(5) 0.6492(4) 0.0317(18) Uani 1 1 d . . . . .
C27 C 0.1259(7) 0.5395(5) 0.5738(4) 0.0318(17) Uani 1 1 d . . . . .
C119 C 0.6007(8) 0.6723(5) 0.8733(5) 0.043(2) Uani 1 1 d . . . . .
H119 H 0.580385 0.705306 0.906668 0.052 Uiso 1 1 calc R . . . .
C21 C 0.4922(8) 0.3972(5) 0.7085(6) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.556349 0.414173 0.746700 0.054 Uiso 1 1 calc R . . . .
C116 C 0.8805(7) 0.5918(5) 0.8336(4) 0.0260(16) Uani 1 1 d . . . . .
C22 C 0.3717(7) 0.4159(5) 0.7058(5) 0.0381(19) Uani 1 1 d . . . . .
H22 H 0.353477 0.445159 0.742095 0.046 Uiso 1 1 calc R . . . .
C1 C -0.4828(7) 0.4574(4) 0.3743(4) 0.0281(16) Uani 1 1 d . . . . .
C2 C -0.6166(7) 0.4487(5) 0.3588(4) 0.0332(18) Uani 1 1 d . . . . .
C112 C 1.4872(7) 0.4613(5) 1.0147(5) 0.0341(18) Uani 1 1 d . . . . .
C18 C 0.3043(8) 0.3472(5) 0.5967(4) 0.0359(19) Uani 1 1 d . . . . .
H18 H 0.240121 0.330015 0.558570 0.043 Uiso 1 1 calc R . . . .
C102 C 1.6465(7) 0.5868(5) 1.1199(4) 0.0321(18) Uani 1 1 d . . . . .
C103 C 1.6840(8) 0.6349(5) 1.0735(5) 0.041(2) Uani 1 1 d . . . . .
H103 H 1.625933 0.659091 1.036185 0.050 Uiso 1 1 calc R . . . .
C127 C 0.9412(8) 0.7113(5) 0.7726(5) 0.039(2) Uani 1 1 d . . . . .
C101 C 1.5144(7) 0.5704(5) 1.1068(4) 0.0291(16) Uani 1 1 d . . . . .
C3 C -0.6934(8) 0.4872(6) 0.3043(5) 0.046(2) Uani 1 1 d . . . . .
H3 H -0.661358 0.519254 0.274716 0.056 Uiso 1 1 calc R . . . .
C123 C 0.9149(7) 0.4683(5) 0.9089(4) 0.0295(17) Uani 1 1 d . . . . .
C108 C 1.4458(8) 0.6765(5) 1.1784(5) 0.0357(19) Uani 1 1 d . . . . .
C12 C -0.4307(8) 0.3526(5) 0.2961(5) 0.0381(19) Uani 1 1 d . . . . .
C126 C 1.0255(9) 0.4151(5) 0.9262(6) 0.047(2) Uani 1 1 d . . . . .
H12A H 1.038814 0.394699 0.882922 0.070 Uiso 1 1 calc GR . . . .
H12B H 1.011511 0.372232 0.955324 0.070 Uiso 1 1 calc GR . . . .
H12C H 1.097214 0.444384 0.951672 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.0788(8) 0.2926(5) 0.7003(5) 0.037(2) Uani 1 1 d . . . . .
C110 C 1.4801(9) 0.7474(6) 1.1420(5) 0.048(2) Uani 1 1 d . . . . .
H11D H 1.560511 0.739557 1.134371 0.072 Uiso 1 1 calc GR . . . .
H11E H 1.481908 0.793165 1.171307 0.072 Uiso 1 1 calc GR . . . .
H11F H 1.420013 0.754924 1.096933 0.072 Uiso 1 1 calc GR . . . .
C122 C 0.6597(8) 0.5779(5) 0.7730(5) 0.039(2) Uani 1 1 d . . . . .
H122 H 0.679165 0.546348 0.738372 0.047 Uiso 1 1 calc R . . . .
C20 C 0.5179(8) 0.3541(6) 0.6557(5) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.599859 0.342254 0.657606 0.050 Uiso 1 1 calc R . . . .
C124 C 0.8906(8) 0.4979(6) 0.9760(5) 0.042(2) Uani 1 1 d . . . . .
H12D H 0.954303 0.534602 0.998700 0.062 Uiso 1 1 calc GR . . . .
H12E H 0.890490 0.454301 1.007513 0.062 Uiso 1 1 calc GR . . . .
H12F H 0.811482 0.523732 0.965032 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.0168(9) 0.5928(5) 0.5545(5) 0.044(2) Uani 1 1 d . . . . .
H30A H -0.050781 0.566465 0.521609 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.037796 0.639759 0.532796 0.066 Uiso 1 1 calc GR . . . .
H30C H -0.007227 0.606624 0.596747 0.066 Uiso 1 1 calc GR . . . .
C104 C 1.8084(9) 0.6472(7) 1.0825(5) 0.053(3) Uani 1 1 d . . . . .
H104 H 1.835300 0.678741 1.050579 0.064 Uiso 1 1 calc R . . . .
C19 C 0.4259(8) 0.3283(6) 0.6003(5) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.444133 0.297881 0.564648 0.053 Uiso 1 1 calc R . . . .
C114 C 1.4980(9) 0.5019(6) 0.9472(5) 0.047(2) Uani 1 1 d . . . . .
H11G H 1.425483 0.533376 0.928010 0.070 Uiso 1 1 calc GR . . . .
H11H H 1.505328 0.462818 0.912869 0.070 Uiso 1 1 calc GR . . . .
H11I H 1.570139 0.535069 0.958102 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.1803(9) 0.2960(6) 0.7686(5) 0.052(3) Uani 1 1 d . . . . .
H24A H 0.259345 0.296510 0.758157 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.175124 0.250608 0.797193 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.171423 0.343052 0.794258 0.077 Uiso 1 1 calc GR . . . .
C7 C -0.6629(9) 0.3991(6) 0.4018(5) 0.044(2) Uani 1 1 d . . . . .
H7 H -0.609696 0.370729 0.438389 0.053 Uiso 1 1 calc R . . . .
C107 C 1.7295(8) 0.5541(6) 1.1761(5) 0.044(2) Uani 1 1 d . . . . .
H107 H 1.703011 0.523087 1.208679 0.053 Uiso 1 1 calc R . . . .
C129 C 0.9085(13) 0.7765(7) 0.8159(7) 0.071(4) Uani 1 1 d . . . . .
H12G H 0.827596 0.767031 0.822277 0.107 Uiso 1 1 calc GR . . . .
H12H H 0.908398 0.825775 0.791582 0.107 Uiso 1 1 calc GR . . . .
H12I H 0.968305 0.778502 0.861580 0.107 Uiso 1 1 calc GR . . . .
C125 C 0.8039(8) 0.4222(6) 0.8645(5) 0.048(2) Uani 1 1 d . . . . .
H12J H 0.730129 0.453292 0.858202 0.072 Uiso 1 1 calc GR . . . .
H12K H 0.795238 0.373942 0.888586 0.072 Uiso 1 1 calc GR . . . .
H12L H 0.816458 0.410206 0.818736 0.072 Uiso 1 1 calc GR . . . .
C130 C 0.8419(10) 0.7005(6) 0.7042(5) 0.057(3) Uani 1 1 d . . . . .
H13D H 0.859244 0.654160 0.680159 0.086 Uiso 1 1 calc GR . . . .
H13E H 0.839708 0.745775 0.674253 0.086 Uiso 1 1 calc GR . . . .
H13F H 0.763063 0.694602 0.714327 0.086 Uiso 1 1 calc GR . . . .
C111 C 1.3209(8) 0.6885(6) 1.1911(5) 0.044(2) Uani 1 1 d . . . . .
H11J H 1.260276 0.696567 1.146320 0.066 Uiso 1 1 calc GR . . . .
H11K H 1.323291 0.733930 1.220924 0.066 Uiso 1 1 calc GR . . . .
H11L H 1.299125 0.642768 1.214192 0.066 Uiso 1 1 calc GR . . . .
C109 C 1.5401(8) 0.6600(6) 1.2484(5) 0.044(2) Uani 1 1 d . . . . .
H10D H 1.526346 0.608276 1.264844 0.065 Uiso 1 1 calc GR . . . .
H10E H 1.532002 0.698543 1.283071 0.065 Uiso 1 1 calc GR . . . .
H10F H 1.622005 0.662824 1.241940 0.065 Uiso 1 1 calc GR . . . .
C4 C -0.8166(8) 0.4794(8) 0.2925(6) 0.061(3) Uani 1 1 d . . . . .
H4 H -0.869562 0.506278 0.254711 0.073 Uiso 1 1 calc R . . . .
C8 C -0.4402(8) 0.5594(5) 0.4730(5) 0.0376(19) Uani 1 1 d . . . . .
C10 C -0.3293(9) 0.6079(6) 0.4986(6) 0.052(3) Uani 1 1 d . . . . .
H10A H -0.265205 0.577247 0.529837 0.078 Uiso 1 1 calc GR . . . .
H10B H -0.348434 0.652663 0.523981 0.078 Uiso 1 1 calc GR . . . .
H10C H -0.301465 0.625825 0.458719 0.078 Uiso 1 1 calc GR . . . .
C115 C 1.3887(10) 0.4003(6) 0.9985(7) 0.062(3) Uani 1 1 d . . . . .
H11M H 1.385276 0.374492 1.041807 0.093 Uiso 1 1 calc GR . . . .
H11N H 1.406758 0.362146 0.966228 0.093 Uiso 1 1 calc GR . . . .
H11O H 1.310204 0.424732 0.976892 0.093 Uiso 1 1 calc GR . . . .
C121 C 0.5382(8) 0.5940(5) 0.7694(5) 0.042(2) Uani 1 1 d . . . . .
H121 H 0.475420 0.573220 0.732327 0.051 Uiso 1 1 calc R . . . .
C5 C -0.8642(10) 0.4332(8) 0.3346(7) 0.066(4) Uani 1 1 d . . . . .
H5 H -0.949737 0.429039 0.326209 0.079 Uiso 1 1 calc R . . . .
C113 C 1.6088(9) 0.4220(6) 1.0514(6) 0.049(2) Uani 1 1 d . . . . .
H11P H 1.674071 0.460561 1.060758 0.073 Uiso 1 1 calc GR . . . .
H11Q H 1.626373 0.381353 1.021248 0.073 Uiso 1 1 calc GR . . . .
H11R H 1.603248 0.399274 1.095614 0.073 Uiso 1 1 calc GR . . . .
C26 C -0.0405(9) 0.2819(7) 0.7182(6) 0.059(3) Uani 1 1 d . . . . .
H26A H -0.058240 0.328103 0.742210 0.088 Uiso 1 1 calc GR . . . .
H26B H -0.035087 0.236835 0.748780 0.088 Uiso 1 1 calc GR . . . .
H26C H -0.105518 0.273774 0.675224 0.088 Uiso 1 1 calc GR . . . .
C13 C -0.3094(9) 0.3351(7) 0.2836(6) 0.058(3) Uani 1 1 d . . . . .
H13A H -0.277479 0.381768 0.266925 0.087 Uiso 1 1 calc GR . . . .
H13B H -0.318990 0.294217 0.248338 0.087 Uiso 1 1 calc GR . . . .
H13C H -0.252764 0.317773 0.327255 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.2338(9) 0.5813(6) 0.6218(5) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.214662 0.594948 0.665499 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.251017 0.628424 0.598816 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.305121 0.547411 0.631948 0.073 Uiso 1 1 calc GR . . . .
C106 C 1.8541(9) 0.5672(7) 1.1847(6) 0.055(3) Uani 1 1 d . . . . .
H106 H 1.912376 0.544190 1.222698 0.066 Uiso 1 1 calc R . . . .
C28 C 0.1563(9) 0.5105(6) 0.5066(5) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.226867 0.476068 0.519347 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.174744 0.554855 0.480508 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.086480 0.482378 0.477510 0.066 Uiso 1 1 calc GR . . . .
C105 C 1.8918(8) 0.6131(7) 1.1382(5) 0.052(3) Uani 1 1 d . . . . .
H105 H 1.976097 0.621589 1.144321 0.062 Uiso 1 1 calc R . . . .
C6 C -0.7881(9) 0.3926(7) 0.3894(6) 0.053(3) Uani 1 1 d . . . . .
H6 H -0.821545 0.360421 0.418237 0.063 Uiso 1 1 calc R . . . .
C15 C -0.5188(10) 0.3759(7) 0.2271(5) 0.058(3) Uani 1 1 d . . . . .
H15A H -0.597690 0.388722 0.234744 0.088 Uiso 1 1 calc GR . . . .
H15B H -0.528542 0.332811 0.193983 0.088 Uiso 1 1 calc GR . . . .
H15C H -0.486780 0.420988 0.208084 0.088 Uiso 1 1 calc GR . . . .
C25 C 0.0983(12) 0.2279(6) 0.6525(6) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.031397 0.227696 0.609684 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.100788 0.178114 0.676477 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.175268 0.236110 0.640743 0.090 Uiso 1 1 calc GR . . . .
C11 C -0.5485(9) 0.6098(6) 0.4387(6) 0.053(3) Uani 1 1 d . . . . .
H11A H -0.534422 0.634960 0.397417 0.080 Uiso 1 1 calc GR . . . .
H11B H -0.559436 0.649205 0.471885 0.080 Uiso 1 1 calc GR . . . .
H11C H -0.621711 0.577658 0.424632 0.080 Uiso 1 1 calc GR . . . .
C9 C -0.4621(10) 0.5148(7) 0.5352(5) 0.054(3) Uani 1 1 d . . . . .
H9A H -0.533371 0.481394 0.519064 0.081 Uiso 1 1 calc GR . . . .
H9B H -0.476016 0.551434 0.569857 0.081 Uiso 1 1 calc GR . . . .
H9C H -0.390722 0.483010 0.556511 0.081 Uiso 1 1 calc GR . . . .
C128 C 1.0608(9) 0.7261(7) 0.7563(7) 0.063(3) Uani 1 1 d . . . . .
H12M H 1.122962 0.738271 0.799603 0.094 Uiso 1 1 calc GR . . . .
H12N H 1.052029 0.769750 0.723918 0.094 Uiso 1 1 calc GR . . . .
H12O H 1.085090 0.679913 0.734900 0.094 Uiso 1 1 calc GR . . . .
C14 C -0.4774(12) 0.2826(6) 0.3289(6) 0.062(3) Uani 1 1 d . . . . .
H14A H -0.422434 0.272150 0.375112 0.094 Uiso 1 1 calc GR . . . .
H14B H -0.480712 0.237230 0.298892 0.094 Uiso 1 1 calc GR . . . .
H14C H -0.558928 0.293667 0.333626 0.094 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2862(18) . ?
Fe1 Cl2 2.2674(19) . ?
Fe1 Si1 2.442(2) . ?
Fe1 Si2 2.445(2) . ?
Fe11 Cl12 2.2836(19) . ?
Fe11 Cl11 2.267(2) . ?
Fe11 Si12 2.452(2) . ?
Fe11 Si11 2.444(2) . ?
Cl14 Si11 2.092(3) . ?
Cl13 Si12 2.088(3) . ?
Cl3 Si2 2.090(3) . ?
Cl4 Si1 2.087(3) . ?
Si1 N2 1.831(7) . ?
Si1 N1 1.840(7) . ?
Si1 C1 2.274(8) . ?
Si2 N3 1.840(7) . ?
Si2 N4 1.837(7) . ?
Si2 C16 2.271(8) . ?
Si12 N101 1.826(7) . ?
Si12 N102 1.842(7) . ?
Si12 C101 2.278(8) . ?
Si11 N104 1.824(7) . ?
Si11 N103 1.824(7) . ?
Si11 C116 2.271(8) . ?
N3 C16 1.367(10) . ?
N3 C27 1.470(10) . ?
N101 C112 1.482(10) . ?
N101 C101 1.351(10) . ?
N4 C16 1.332(11) . ?
N4 C23 1.479(11) . ?
N104 C116 1.338(10) . ?
N104 C123 1.483(10) . ?
N2 C1 1.337(10) . ?
N2 C12 1.481(11) . ?
N1 C1 1.349(10) . ?
N1 C8 1.474(10) . ?
N103 C116 1.326(10) . ?
N103 C127 1.512(11) . ?
N102 C101 1.342(11) . ?
N102 C108 1.490(10) . ?
C16 C17 1.490(11) . ?
C118 C117 1.408(12) . ?
C118 C119 1.409(12) . ?
C120 C119 1.404(14) . ?
C120 C121 1.373(14) . ?
C117 C116 1.476(10) . ?
C117 C122 1.378(11) . ?
C17 C22 1.387(12) . ?
C17 C18 1.377(12) . ?
C27 C30 1.516(12) . ?
C27 C29 1.524(12) . ?
C27 C28 1.551(12) . ?
C21 C22 1.401(12) . ?
C21 C20 1.381(14) . ?
C1 C2 1.484(11) . ?
C2 C3 1.370(13) . ?
C2 C7 1.411(13) . ?
C112 C114 1.548(13) . ?
C112 C115 1.513(13) . ?
C112 C113 1.543(12) . ?
C18 C19 1.411(12) . ?
C102 C103 1.393(12) . ?
C102 C101 1.489(11) . ?
C102 C107 1.379(12) . ?
C103 C104 1.400(13) . ?
C127 C129 1.525(15) . ?
C127 C130 1.531(13) . ?
C127 C128 1.509(13) . ?
C3 C4 1.371(13) . ?
C123 C126 1.525(12) . ?
C123 C124 1.523(12) . ?
C123 C125 1.556(11) . ?
C108 C110 1.528(13) . ?
C108 C111 1.529(12) . ?
C108 C109 1.540(12) . ?
C12 C13 1.505(13) . ?
C12 C15 1.522(13) . ?
C12 C14 1.538(14) . ?
C23 C24 1.532(13) . ?
C23 C26 1.511(13) . ?
C23 C25 1.522(14) . ?
C122 C121 1.399(12) . ?
C20 C19 1.377(14) . ?
C104 C105 1.383(15) . ?
C7 C6 1.390(13) . ?
C107 C106 1.407(13) . ?
C4 C5 1.370(17) . ?
C8 C10 1.492(12) . ?
C8 C11 1.517(12) . ?
C8 C9 1.534(14) . ?
C5 C6 1.388(17) . ?
C106 C105 1.372(16) . ?

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
Cl1 Fe1 Si1 106.97(8) . . ?
Cl1 Fe1 Si2 104.43(8) . . ?
Cl2 Fe1 Cl1 122.21(8) . . ?
Cl2 Fe1 Si1 104.98(9) . . ?
Cl2 Fe1 Si2 107.50(9) . . ?
Si1 Fe1 Si2 110.60(8) . . ?
Cl12 Fe11 Si12 107.75(9) . . ?
Cl12 Fe11 Si11 104.52(8) . . ?
Cl11 Fe11 Cl12 122.42(8) . . ?
Cl11 Fe11 Si12 103.76(8) . . ?
Cl11 Fe11 Si11 107.19(9) . . ?
Si11 Fe11 Si12 111.14(8) . . ?
Cl4 Si1 Fe1 121.59(11) . . ?
Cl4 Si1 C1 114.4(2) . . ?
N2 Si1 Fe1 118.3(2) . . ?
N2 Si1 Cl4 104.8(3) . . ?
N2 Si1 N1 71.7(3) . . ?
N2 Si1 C1 36.0(3) . . ?
N1 Si1 Fe1 123.2(2) . . ?
N1 Si1 Cl4 106.0(2) . . ?
N1 Si1 C1 36.4(3) . . ?
C1 Si1 Fe1 123.7(2) . . ?
Cl3 Si2 Fe1 123.66(12) . . ?
Cl3 Si2 C16 116.7(2) . . ?
N3 Si2 Fe1 120.7(2) . . ?
N3 Si2 Cl3 107.5(2) . . ?
N3 Si2 C16 37.0(3) . . ?
N4 Si2 Fe1 115.3(2) . . ?
N4 Si2 Cl3 105.4(2) . . ?
N4 Si2 N3 72.0(3) . . ?
N4 Si2 C16 35.9(3) . . ?
C16 Si2 Fe1 119.3(2) . . ?
Cl13 Si12 Fe11 123.27(11) . . ?
Cl13 Si12 C101 116.0(2) . . ?
N101 Si12 Fe11 121.4(2) . . ?
N101 Si12 Cl13 106.9(2) . . ?
N101 Si12 N102 71.6(3) . . ?
N101 Si12 C101 36.4(3) . . ?
N102 Si12 Fe11 116.1(2) . . ?
N102 Si12 Cl13 105.5(3) . . ?
N102 Si12 C101 36.1(3) . . ?
C101 Si12 Fe11 120.4(2) . . ?
Cl14 Si11 Fe11 122.61(11) . . ?
Cl14 Si11 C116 116.3(2) . . ?
N104 Si11 Fe11 121.9(2) . . ?
N104 Si11 Cl14 107.3(2) . . ?
N104 Si11 N103 71.0(3) . . ?
N104 Si11 C116 36.1(3) . . ?
N103 Si11 Fe11 115.8(2) . . ?
N103 Si11 Cl14 106.3(3) . . ?
N103 Si11 C116 35.7(3) . . ?
C116 Si11 Fe11 120.7(2) . . ?
C16 N3 Si2 88.9(5) . . ?
C16 N3 C27 133.5(7) . . ?
C27 N3 Si2 134.6(5) . . ?
C112 N101 Si12 135.7(5) . . ?
C101 N101 Si12 90.3(5) . . ?
C101 N101 C112 132.1(7) . . ?
C16 N4 Si2 90.1(5) . . ?
C16 N4 C23 131.5(7) . . ?
C23 N4 Si2 136.0(6) . . ?
C116 N104 Si11 90.5(5) . . ?
C116 N104 C123 132.0(6) . . ?
C123 N104 Si11 134.0(5) . . ?
C1 N2 Si1 90.4(5) . . ?
C1 N2 C12 130.5(7) . . ?
C12 N2 Si1 134.9(6) . . ?
C1 N1 Si1 89.6(5) . . ?
C1 N1 C8 132.7(7) . . ?
C8 N1 Si1 135.7(6) . . ?
C116 N103 Si11 90.9(5) . . ?
C116 N103 C127 131.0(7) . . ?
C127 N103 Si11 136.2(6) . . ?
C101 N102 Si12 90.0(5) . . ?
C101 N102 C108 130.3(7) . . ?
C108 N102 Si12 134.3(5) . . ?
N3 C16 Si2 54.1(4) . . ?
N3 C16 C17 125.3(7) . . ?
N4 C16 Si2 54.0(4) . . ?
N4 C16 N3 106.4(6) . . ?
N4 C16 C17 128.1(7) . . ?
C17 C16 Si2 164.4(6) . . ?
C117 C118 C119 119.3(8) . . ?
C121 C120 C119 120.6(8) . . ?
C118 C117 C116 117.3(7) . . ?
C122 C117 C118 120.4(8) . . ?
C122 C117 C116 122.3(8) . . ?
C22 C17 C16 120.6(8) . . ?
C18 C17 C16 118.1(8) . . ?
C18 C17 C22 121.3(8) . . ?
N3 C27 C30 106.0(7) . . ?
N3 C27 C29 109.9(7) . . ?
N3 C27 C28 109.8(7) . . ?
C30 C27 C29 110.0(8) . . ?
C30 C27 C28 109.8(7) . . ?
C29 C27 C28 111.2(8) . . ?
C120 C119 C118 119.2(9) . . ?
C20 C21 C22 120.2(9) . . ?
N104 C116 Si11 53.4(4) . . ?
N104 C116 C117 126.9(7) . . ?
N103 C116 Si11 53.4(4) . . ?
N103 C116 N104 105.4(6) . . ?
N103 C116 C117 127.4(7) . . ?
C117 C116 Si11 165.8(6) . . ?
C17 C22 C21 118.9(9) . . ?
N2 C1 Si1 53.6(4) . . ?
N2 C1 N1 106.4(7) . . ?
N2 C1 C2 127.3(7) . . ?
N1 C1 Si1 54.0(4) . . ?
N1 C1 C2 126.3(7) . . ?
C2 C1 Si1 168.8(6) . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 C7 120.6(8) . . ?
C7 C2 C1 118.0(8) . . ?
N101 C112 C114 110.0(7) . . ?
N101 C112 C115 106.0(7) . . ?
N101 C112 C113 111.5(7) . . ?
C115 C112 C114 111.1(8) . . ?
C115 C112 C113 108.5(8) . . ?
C113 C112 C114 109.7(7) . . ?
C17 C18 C19 119.3(9) . . ?
C103 C102 C101 118.5(8) . . ?
C107 C102 C103 121.0(8) . . ?
C107 C102 C101 120.6(8) . . ?
C102 C103 C104 119.3(10) . . ?
N103 C127 C129 111.1(8) . . ?
N103 C127 C130 108.8(7) . . ?
C129 C127 C130 110.8(9) . . ?
C128 C127 N103 105.0(8) . . ?
C128 C127 C129 111.7(9) . . ?
C128 C127 C130 109.2(9) . . ?
N101 C101 Si12 53.3(4) . . ?
N101 C101 C102 125.8(7) . . ?
N102 C101 Si12 54.0(4) . . ?
N102 C101 N101 105.7(7) . . ?
N102 C101 C102 128.4(7) . . ?
C102 C101 Si12 166.2(6) . . ?
C2 C3 C4 119.9(10) . . ?
N104 C123 C126 105.7(6) . . ?
N104 C123 C124 111.1(7) . . ?
N104 C123 C125 110.6(7) . . ?
C126 C123 C125 108.6(8) . . ?
C124 C123 C126 109.8(7) . . ?
C124 C123 C125 110.8(7) . . ?
N102 C108 C110 111.6(7) . . ?
N102 C108 C111 105.3(7) . . ?
N102 C108 C109 108.7(7) . . ?
C110 C108 C111 109.8(8) . . ?
C110 C108 C109 111.7(8) . . ?
C111 C108 C109 109.5(7) . . ?
N2 C12 C13 104.8(7) . . ?
N2 C12 C15 110.3(8) . . ?
N2 C12 C14 110.6(7) . . ?
C13 C12 C15 108.6(8) . . ?
C13 C12 C14 110.6(9) . . ?
C15 C12 C14 111.7(9) . . ?
N4 C23 C24 109.8(8) . . ?
N4 C23 C26 105.4(7) . . ?
N4 C23 C25 110.6(7) . . ?
C26 C23 C24 108.2(8) . . ?
C26 C23 C25 110.5(9) . . ?
C25 C23 C24 112.2(8) . . ?
C117 C122 C121 120.0(9) . . ?
C19 C20 C21 120.6(8) . . ?
C105 C104 C103 119.7(10) . . ?
C20 C19 C18 119.7(9) . . ?
C6 C7 C2 118.6(10) . . ?
C102 C107 C106 119.0(10) . . ?
C5 C4 C3 120.7(11) . . ?
N1 C8 C10 106.0(7) . . ?
N1 C8 C11 111.1(8) . . ?
N1 C8 C9 109.7(7) . . ?
C10 C8 C11 110.2(8) . . ?
C10 C8 C9 108.4(8) . . ?
C11 C8 C9 111.2(8) . . ?
C120 C121 C122 120.4(9) . . ?
C4 C5 C6 120.4(9) . . ?
C105 C106 C107 120.2(10) . . ?
C106 C105 C104 120.8(9) . . ?
C5 C6 C7 119.7(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl Ether'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1984166'
loop_
_audit_author_name
_audit_author_address
'Jeremy Krogman'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 Cl2 Co N4 Si2, 0.5(Cl6 Co2), 2(C6 H6)'
_chemical_formula_sum            'C48 H64 Cl5 Co2 N4 Si2'
_chemical_formula_weight         1048.32
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.502(2)
_cell_length_b                   13.2285(9)
_cell_length_c                   18.1814(15)
_cell_angle_alpha                90
_cell_angle_beta                 117.706(2)
_cell_angle_gamma                90
_cell_volume                     5643.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.369
_cell_measurement_theta_min      2.530
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0866 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.3768. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36261
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4111
_reflns_number_total             5730
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.130
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.054
_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)+(0.1451P)²+14.0619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2481
_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. Rigid body (RIGU) restrains
 C26, H26, C27, H27, C28, H28, C29, H29, C30, H30, C31, H31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26A, H26A, C27A, H27A, C28A, H28A, C29A, H29A, C30A, H30A, C31A, H31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=
 Sof(H26A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(C26)=Sof(H26)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=
 Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C25(H25)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C26(H26), C31(H31), C30(H30), C29(H29), C28(H28), C27(H27),
  C29A(H29A), C28A(H28A), C27A(H27A), C26A(H26A), C31A(H31A), C30A(H30A)
4.c Fitted hexagon refined as free rotating group:
 C26(C31,C30,C29,C28,C27), C29A(C28A,C27A,C26A,C31A,C30A)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45285(4) 0.5000 0.77819(6) 0.0699(4) Uani 1 2 d S T P . .
Co2 Co 0.05853(4) 0.5000 0.08283(7) 0.0583(3) Uani 1 2 d S T P . .
Cl1 Cl 0.51478(11) 0.5000 0.64080(18) 0.198(3) Uani 1 2 d S T P . .
Cl2 Cl 0.29553(7) 0.5000 0.61668(10) 0.0593(4) Uani 1 2 d S T P . .
Cl3 Cl 0.13788(7) 0.5000 0.06888(12) 0.0601(4) Uani 1 2 d S T P . .
Cl4 Cl 0.06834(7) 0.5000 0.21576(10) 0.0498(4) Uani 1 2 d S T P . .
Cl5 Cl 0.0000 0.36491(12) 0.0000 0.0570(4) Uani 1 2 d S T P . .
Si1 Si 0.43850(10) 0.5000 0.65194(15) 0.1021(11) Uani 1 2 d S T P . .
Si2 Si 0.36285(8) 0.5000 0.73911(11) 0.0500(4) Uani 1 2 d S T P . .
N1 N 0.3950(2) 0.5808(6) 0.5626(3) 0.096(2) Uani 1 1 d . . . . .
N2 N 0.33309(17) 0.4194(3) 0.7918(2) 0.0498(9) Uani 1 1 d . . . . .
C1 C 0.3729(3) 0.5000 0.5147(5) 0.087(3) Uani 1 2 d S T P . .
C2 C 0.3344(4) 0.5000 0.4242(5) 0.084(3) Uani 1 2 d S T P . .
C3 C 0.2744(3) 0.5000 0.3917(6) 0.075(2) Uani 1 2 d S T P . .
H3 H 0.2572 0.5000 0.4273 0.090 Uiso 1 2 calc RS T P . .
C4 C 0.2416(4) 0.5000 0.3057(7) 0.085(3) Uani 1 2 d S T P . .
H4 H 0.2012 0.5000 0.2821 0.102 Uiso 1 2 calc RS T P . .
C5 C 0.2666(5) 0.5000 0.2546(5) 0.082(3) Uani 1 2 d S T P . .
H5 H 0.2435 0.5000 0.1960 0.098 Uiso 1 2 calc RS T P . .
C6 C 0.3230(5) 0.5000 0.2865(5) 0.092(3) Uani 1 2 d S T P . .
H6 H 0.3396 0.5000 0.2500 0.111 Uiso 1 2 calc RS T P . .
C7 C 0.3573(5) 0.5000 0.3687(6) 0.100(3) Uani 1 2 d S T P . .
H7 H 0.3974 0.5000 0.3894 0.120 Uiso 1 2 calc RS T P . .
C8 C 0.3899(4) 0.6903(8) 0.5436(4) 0.113(3) Uani 1 1 d . . . . .
C9 C 0.3282(4) 0.7268(7) 0.5140(5) 0.120(3) Uani 1 1 d . . . . .
H9A H 0.3030 0.6944 0.4610 0.180 Uiso 1 1 calc GR . . . .
H9B H 0.3264 0.8004 0.5066 0.180 Uiso 1 1 calc GR . . . .
H9C H 0.3159 0.7090 0.5555 0.180 Uiso 1 1 calc GR . . . .
C10 C 0.4100(6) 0.7164(10) 0.4797(6) 0.172(6) Uani 1 1 d . . . . .
H10A H 0.4452 0.6794 0.4927 0.259 Uiso 1 1 calc GR . . . .
H10B H 0.4172 0.7893 0.4812 0.259 Uiso 1 1 calc GR . . . .
H10C H 0.3806 0.6974 0.4241 0.259 Uiso 1 1 calc GR . . . .
C11 C 0.4291(4) 0.7453(9) 0.6251(5) 0.136(4) Uani 1 1 d . . . . .
H11A H 0.4138 0.7375 0.6646 0.204 Uiso 1 1 calc GR . . . .
H11B H 0.4309 0.8172 0.6138 0.204 Uiso 1 1 calc GR . . . .
H11C H 0.4674 0.7160 0.6488 0.204 Uiso 1 1 calc GR . . . .
C12 C 0.3181(3) 0.5000 0.8208(4) 0.0465(13) Uani 1 2 d S T P . .
C13 C 0.2913(3) 0.5000 0.8770(4) 0.0468(13) Uani 1 2 d S T P . .
C14 C 0.3266(3) 0.5000 0.9630(4) 0.0523(15) Uani 1 2 d S T P . .
H14 H 0.3669 0.5000 0.9845 0.063 Uiso 1 2 calc RS T P . .
C15 C 0.3034(4) 0.5000 1.0158(5) 0.0650(19) Uani 1 2 d S T P . .
H15 H 0.3274 0.5000 1.0741 0.078 Uiso 1 2 calc RS T P . .
C16 C 0.2440(4) 0.5000 0.9844(6) 0.068(2) Uani 1 2 d S T P . .
H16 H 0.2277 0.5000 1.0211 0.082 Uiso 1 2 calc RS T P . .
C17 C 0.2096(3) 0.5000 0.8999(6) 0.068(2) Uani 1 2 d S T P . .
H17 H 0.1694 0.5000 0.8784 0.082 Uiso 1 2 calc RS T P . .
C18 C 0.2329(3) 0.5000 0.8460(5) 0.0548(15) Uani 1 2 d S T P . .
H18 H 0.2088 0.5000 0.7876 0.066 Uiso 1 2 calc RS T P . .
C19 C 0.3198(3) 0.3100(4) 0.7937(3) 0.0620(13) Uani 1 1 d . . . . .
C20 C 0.3328(4) 0.2765(5) 0.8810(4) 0.097(2) Uani 1 1 d . . . . .
H20A H 0.3724 0.2927 0.9198 0.146 Uiso 1 1 calc GR . . . .
H20B H 0.3268 0.2035 0.8813 0.146 Uiso 1 1 calc GR . . . .
H20C H 0.3073 0.3119 0.8979 0.146 Uiso 1 1 calc GR . . . .
C21 C 0.2568(3) 0.2931(4) 0.7351(5) 0.0823(18) Uani 1 1 d . . . . .
H21A H 0.2339 0.3294 0.7560 0.123 Uiso 1 1 calc GR . . . .
H21B H 0.2483 0.2207 0.7319 0.123 Uiso 1 1 calc GR . . . .
H21C H 0.2478 0.3184 0.6797 0.123 Uiso 1 1 calc GR . . . .
C22 C 0.3559(3) 0.2524(4) 0.7636(4) 0.0798(17) Uani 1 1 d . . . . .
H22A H 0.3456 0.2729 0.7066 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.3491 0.1797 0.7648 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.3962 0.2671 0.7998 0.120 Uiso 1 1 calc GR . . . .
C23 C 0.4760(2) 0.5530(5) 0.8985(3) 0.0818(19) Uani 1 1 d . . . . .
H23 H 0.4466 0.5889 0.9086 0.098 Uiso 1 1 calc R . . . .
C24 C 0.5067(3) 0.6080(7) 0.8685(4) 0.0856(19) Uani 1 1 d . . . . .
H24 H 0.4996 0.6821 0.8575 0.103 Uiso 1 1 calc R . . . .
C25 C 0.5375(2) 0.5532(6) 0.8347(4) 0.097(3) Uani 1 1 d . . . . .
H25 H 0.5518 0.5900 0.8000 0.117 Uiso 1 1 calc R . . . .
C26 C 0.1635(3) 0.2276(5) 0.8436(6) 0.065(2) Uani 0.697(15) 1 d . U . A 1
H26 H 0.1959 0.1873 0.8546 0.078 Uiso 0.697(15) 1 calc R U . A 1
C31 C 0.1263(5) 0.2558(8) 0.7626(4) 0.068(3) Uani 0.697(15) 1 d G U . A 1
H31 H 0.1333 0.2348 0.7182 0.082 Uiso 0.697(15) 1 calc R U . A 1
C30 C 0.0789(3) 0.3148(8) 0.7465(5) 0.082(3) Uani 0.697(15) 1 d G U . A 1
H30 H 0.0535 0.3341 0.6911 0.099 Uiso 0.697(15) 1 calc R U . A 1
C29 C 0.0687(3) 0.3456(5) 0.8115(9) 0.081(3) Uani 0.697(15) 1 d G U . A 1
H29 H 0.0363 0.3860 0.8005 0.097 Uiso 0.697(15) 1 calc R U . A 1
C28 C 0.1059(5) 0.3174(7) 0.8925(7) 0.077(3) Uani 0.697(15) 1 d G U . A 1
H28 H 0.0989 0.3384 0.9370 0.093 Uiso 0.697(15) 1 calc R U . A 1
C27 C 0.1533(4) 0.2584(7) 0.9086(3) 0.069(3) Uani 0.697(15) 1 d G U . A 1
H27 H 0.1787 0.2391 0.9640 0.083 Uiso 0.697(15) 1 calc R U . A 1
C29A C 0.0820(9) 0.3511(14) 0.8551(14) 0.065(5) Uani 0.303(15) 1 d . U . A 2
H29A H 0.0609 0.3897 0.8754 0.078 Uiso 0.303(15) 1 calc R U . A 2
C28A C 0.1315(11) 0.3015(19) 0.9103(6) 0.080(7) Uani 0.303(15) 1 d G U . A 2
H28A H 0.1442 0.3063 0.9684 0.096 Uiso 0.303(15) 1 calc R U . A 2
C27A C 0.1623(6) 0.2449(14) 0.8805(19) 0.081(6) Uani 0.303(15) 1 d G U . A 2
H27A H 0.1961 0.2111 0.9183 0.097 Uiso 0.303(15) 1 calc R U . A 2
C26A C 0.1436(11) 0.2379(15) 0.795(2) 0.081(7) Uani 0.303(15) 1 d G U . A 2
H26A H 0.1647 0.1993 0.7751 0.097 Uiso 0.303(15) 1 calc R U . A 2
C31A C 0.0942(13) 0.2875(18) 0.7403(9) 0.080(7) Uani 0.303(15) 1 d G U . A 2
H31A H 0.0815 0.2827 0.6822 0.096 Uiso 0.303(15) 1 calc R U . A 2
C30A C 0.0634(7) 0.3440(13) 0.7701(11) 0.072(6) Uani 0.303(15) 1 d G U . A 2
H30A H 0.0296 0.3779 0.7323 0.087 Uiso 0.303(15) 1 calc R U . 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 Si1 2.145(3) . ?
Co1 Si2 2.149(2) . ?
Co1 C23 2.099(6) . ?
Co1 C23 2.099(6) 6_565 ?
Co1 C24 2.143(7) 6_565 ?
Co1 C24 2.143(7) . ?
Co1 C25 2.107(6) . ?
Co1 C25 2.107(6) 6_565 ?
Co2 Cl3 2.2322(19) . ?
Co2 Cl4 2.3075(19) . ?
Co2 Cl5 2.3865(13) . ?
Co2 Cl5 2.3865(13) 5_565 ?
Cl1 Si1 2.123(3) . ?
Cl2 Si2 2.108(2) . ?
Cl5 Co2 2.3866(13) 5_565 ?
Si1 N1 1.835(7) . ?
Si1 N1 1.835(7) 6_565 ?
Si1 C1 2.283(9) . ?
Si2 N2 1.838(4) 6_565 ?
Si2 N2 1.838(4) . ?
Si2 C12 2.290(7) . ?
N1 C1 1.331(8) . ?
N1 C8 1.480(12) . ?
N2 C12 1.328(5) . ?
N2 C19 1.494(6) . ?
C1 N1 1.331(8) 6_565 ?
C1 C2 1.479(11) . ?
C2 C3 1.416(12) . ?
C2 C7 1.397(12) . ?
C3 C4 1.391(13) . ?
C4 C5 1.371(15) . ?
C5 C6 1.328(15) . ?
C6 C7 1.340(13) . ?
C8 C9 1.543(13) . ?
C8 C10 1.526(9) . ?
C8 C11 1.540(10) . ?
C12 N2 1.328(5) 6_565 ?
C12 C13 1.492(9) . ?
C13 C14 1.399(9) . ?
C13 C18 1.380(9) . ?
C14 C15 1.362(10) . ?
C15 C16 1.402(12) . ?
C16 C17 1.374(12) . ?
C17 C18 1.381(11) . ?
C19 C20 1.524(8) . ?
C19 C21 1.522(9) . ?
C19 C22 1.510(7) . ?
C23 C23 1.402(14) 6_565 ?
C23 C24 1.381(9) . ?
C24 C25 1.426(10) . ?
C25 C25 1.409(17) 6_565 ?
C26 C31 1.3900 . ?
C26 C27 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C29A C28A 1.3900 . ?
C29A C30A 1.3900 . ?
C28A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C26A C31A 1.3900 . ?
C31A C30A 1.3900 . ?

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 Co1 Si2 91.66(9) . . ?
C23 Co1 Si1 159.4(2) . . ?
C23 Co1 Si1 159.35(19) 6_565 . ?
C23 Co1 Si2 94.92(17) 6_565 . ?
C23 Co1 Si2 94.92(17) . . ?
C23 Co1 C23 39.0(4) 6_565 . ?
C23 Co1 C24 38.0(2) . . ?
C23 Co1 C24 69.9(3) . 6_565 ?
C23 Co1 C24 38.0(2) 6_565 6_565 ?
C23 Co1 C24 69.9(3) 6_565 . ?
C23 Co1 C25 69.6(3) . . ?
C23 Co1 C25 82.8(2) . 6_565 ?
C23 Co1 C25 82.8(2) 6_565 . ?
C23 Co1 C25 69.6(3) 6_565 6_565 ?
C24 Co1 Si1 122.9(2) . . ?
C24 Co1 Si1 122.9(2) 6_565 . ?
C24 Co1 Si2 119.66(19) 6_565 . ?
C24 Co1 Si2 119.66(19) . . ?
C24 Co1 C24 83.6(4) . 6_565 ?
C25 Co1 Si1 98.07(19) . . ?
C25 Co1 Si1 98.07(19) 6_565 . ?
C25 Co1 Si2 158.0(2) . . ?
C25 Co1 Si2 158.0(2) 6_565 . ?
C25 Co1 C24 39.2(3) . . ?
C25 Co1 C24 39.2(3) 6_565 6_565 ?
C25 Co1 C24 70.8(3) 6_565 . ?
C25 Co1 C24 70.8(3) . 6_565 ?
C25 Co1 C25 39.1(5) . 6_565 ?
Cl3 Co2 Cl4 117.75(7) . . ?
Cl3 Co2 Cl5 107.37(5) . 5_565 ?
Cl3 Co2 Cl5 107.37(5) . . ?
Cl4 Co2 Cl5 112.62(4) . . ?
Cl4 Co2 Cl5 112.62(4) . 5_565 ?
Cl5 Co2 Cl5 96.98(6) 5_565 . ?
Co2 Cl5 Co2 83.02(6) . 5_565 ?
Co1 Si1 C1 146.7(2) . . ?
Cl1 Si1 Co1 113.52(13) . . ?
Cl1 Si1 C1 99.8(2) . . ?
N1 Si1 Co1 132.3(2) 6_565 . ?
N1 Si1 Co1 132.3(2) . . ?
N1 Si1 Cl1 98.61(19) 6_565 . ?
N1 Si1 Cl1 98.61(19) . . ?
N1 Si1 N1 71.3(5) . 6_565 ?
Co1 Si2 C12 127.95(18) . . ?
Cl2 Si2 Co1 127.83(10) . . ?
Cl2 Si2 C12 104.22(19) . . ?
N2 Si2 Co1 120.46(14) . . ?
N2 Si2 Co1 120.46(14) 6_565 . ?
N2 Si2 Cl2 101.12(15) . . ?
N2 Si2 Cl2 101.12(15) 6_565 . ?
N2 Si2 N2 70.9(2) 6_565 . ?
C1 N1 Si1 90.9(5) . . ?
C1 N1 C8 131.9(5) . . ?
C8 N1 Si1 136.8(5) . . ?
C12 N2 Si2 91.2(3) . . ?
C12 N2 C19 130.7(4) . . ?
C19 N2 Si2 137.5(3) . . ?
N1 C1 Si1 53.5(4) 6_565 . ?
N1 C1 Si1 53.5(4) . . ?
N1 C1 N1 106.9(8) . 6_565 ?
N1 C1 C2 126.5(4) 6_565 . ?
N1 C1 C2 126.5(4) . . ?
C2 C1 Si1 175.3(6) . . ?
C3 C2 C1 121.6(8) . . ?
C7 C2 C1 119.8(8) . . ?
C7 C2 C3 118.5(8) . . ?
C4 C3 C2 117.6(9) . . ?
C5 C4 C3 121.0(9) . . ?
C6 C5 C4 120.3(9) . . ?
C5 C6 C7 121.9(10) . . ?
C6 C7 C2 120.7(10) . . ?
N1 C8 C9 110.8(6) . . ?
N1 C8 C10 111.9(9) . . ?
N1 C8 C11 106.8(7) . . ?
C10 C8 C9 110.7(9) . . ?
C10 C8 C11 107.9(7) . . ?
C11 C8 C9 108.6(8) . . ?
N2 C12 Si2 53.4(3) 6_565 . ?
N2 C12 Si2 53.4(3) . . ?
N2 C12 N2 106.8(5) . 6_565 ?
N2 C12 C13 126.6(3) . . ?
N2 C12 C13 126.6(3) 6_565 . ?
C13 C12 Si2 177.7(5) . . ?
C14 C13 C12 118.7(6) . . ?
C18 C13 C12 121.4(6) . . ?
C18 C13 C14 119.9(6) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C16 120.2(8) . . ?
C17 C16 C15 119.5(7) . . ?
C16 C17 C18 120.7(7) . . ?
C13 C18 C17 119.8(7) . . ?
N2 C19 C20 111.3(4) . . ?
N2 C19 C21 108.6(4) . . ?
N2 C19 C22 106.6(4) . . ?
C21 C19 C20 109.2(6) . . ?
C22 C19 C20 110.9(5) . . ?
C22 C19 C21 110.2(5) . . ?
C23 C23 Co1 70.49(19) 6_565 . ?
C24 C23 Co1 72.8(4) . . ?
C24 C23 C23 121.8(4) . 6_565 ?
C23 C24 Co1 69.3(4) . . ?
C23 C24 C25 117.6(7) . . ?
C25 C24 Co1 69.0(4) . . ?
C24 C25 Co1 71.8(4) . . ?
C25 C25 Co1 70.5(2) 6_565 . ?
C25 C25 C24 120.5(4) 6_565 . ?
C31 C26 C27 120.0 . . ?
C26 C31 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C31A C26A C27A 120.0 . . ?
C26A C31A C30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 310.4 44.4 ?
2 0.500 0.000 0.500 310.4 44.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1984168'
loop_
_audit_author_name
_audit_author_address
'Jeremy Krogman'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H82 Cl4 Fe2 N6 Si6'
_chemical_formula_sum            'C42 H82 Cl4 Fe2 N6 Si6'
_chemical_formula_weight         1093.17
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0727(9)
_cell_length_b                   12.8695(12)
_cell_length_c                   13.2383(11)
_cell_angle_alpha                67.489(4)
_cell_angle_beta                 85.051(5)
_cell_angle_gamma                67.086(4)
_cell_volume                     1456.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.355
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0807 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.8852. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27756
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3741
_reflns_number_total             5688
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.020
_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)+(0.0577P)²+2.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1393
_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:
 C3(H3), C7(H7), C4(H4), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,
 H19B,H19C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58958(6) 0.84663(6) 0.58000(5) 0.02228(17) Uani 1 1 d . . . . .
Cl1 Cl 0.38020(10) 0.96586(9) 0.44830(8) 0.0216(2) Uani 1 1 d . . . . .
Si1 Si 0.77437(13) 0.73457(11) 0.48342(9) 0.0244(3) Uani 1 1 d . . . . .
Cl2 Cl 0.90359(14) 0.56122(11) 0.59221(9) 0.0427(3) Uani 1 1 d . . . . .
Si3 Si 0.71031(14) 0.73043(12) 0.82732(9) 0.0267(3) Uani 1 1 d . . . . .
Si2 Si 0.49635(14) 0.65199(12) 0.76303(10) 0.0288(3) Uani 1 1 d . . . . .
N3 N 0.5996(4) 0.7378(3) 0.7300(3) 0.0228(8) Uani 1 1 d . . . . .
N1 N 0.7552(4) 0.7140(3) 0.3564(3) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.8969(4) 0.7877(3) 0.3865(3) 0.0264(8) Uani 1 1 d . . . . .
C1 C 0.8417(4) 0.7723(4) 0.3073(3) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.8664(5) 0.8179(4) 0.1889(3) 0.0256(10) Uani 1 1 d . . . . .
C12 C 0.9895(5) 0.8563(4) 0.3799(4) 0.0306(11) Uani 1 1 d . . . . .
C8 C 0.6598(5) 0.6756(4) 0.3106(4) 0.0291(10) Uani 1 1 d . . . . .
C3 C 0.9832(5) 0.7465(5) 0.1477(4) 0.0357(11) Uani 1 1 d . . . . .
H3 H 1.0453 0.6676 0.1952 0.043 Uiso 1 1 calc R . . . .
C21 C 0.8696(5) 0.7661(5) 0.7678(4) 0.0376(12) Uani 1 1 d . . . . .
H21A H 0.9228 0.7117 0.7299 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.9331 0.7544 0.8266 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.8364 0.8510 0.7155 0.056 Uiso 1 1 calc GR . . . .
C7 C 0.7760(5) 0.9310(4) 0.1195(4) 0.0338(11) Uani 1 1 d . . . . .
H7 H 0.6954 0.9789 0.1470 0.041 Uiso 1 1 calc R . . . .
C16 C 0.3650(5) 0.7005(5) 0.6476(4) 0.0411(12) Uani 1 1 d . . . . .
H16A H 0.2976 0.7849 0.6314 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.3111 0.6472 0.6680 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.4170 0.6949 0.5826 0.062 Uiso 1 1 calc GR . . . .
C14 C 0.9084(6) 0.9912(5) 0.3142(4) 0.0416(12) Uani 1 1 d . . . . .
H14A H 0.8985 1.0049 0.2366 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.9620 1.0372 0.3223 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.8122 1.0187 0.3411 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.6072(5) 0.4859(4) 0.7958(4) 0.0407(12) Uani 1 1 d . . . . .
H17A H 0.6597 0.4758 0.7322 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.5435 0.4410 0.8139 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.6764 0.4541 0.8586 0.061 Uiso 1 1 calc GR . . . .
C13 C 1.0171(6) 0.8383(6) 0.4986(4) 0.0451(14) Uani 1 1 d . . . . .
H13A H 0.9248 0.8713 0.5286 0.068 Uiso 1 1 calc GR . . . .
H13B H 1.0783 0.8810 0.5005 0.068 Uiso 1 1 calc GR . . . .
H13C H 1.0659 0.7511 0.5427 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.3842(6) 0.6692(5) 0.8804(4) 0.0469(14) Uani 1 1 d . . . . .
H18A H 0.4477 0.6374 0.9465 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.3218 0.6236 0.8932 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.3243 0.7557 0.8629 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.6089(6) 0.8400(5) 0.8938(4) 0.0443(13) Uani 1 1 d . . . . .
H20A H 0.5667 0.9225 0.8375 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.6751 0.8382 0.9451 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.5317 0.8170 0.9336 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.7897(6) 0.5755(5) 0.9403(4) 0.0459(13) Uani 1 1 d . . . . .
H19A H 0.7117 0.5498 0.9748 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.8451 0.5793 0.9952 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.8537 0.5167 0.9097 0.069 Uiso 1 1 calc GR . . . .
C4 C 1.0085(6) 0.7902(5) 0.0386(4) 0.0439(13) Uani 1 1 d . . . . .
H4 H 1.0883 0.7420 0.0107 0.053 Uiso 1 1 calc R . . . .
C11 C 0.7405(5) 0.6084(5) 0.2377(4) 0.0418(13) Uani 1 1 d . . . . .
H11A H 0.7648 0.6649 0.1720 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.6794 0.5759 0.2160 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.8294 0.5412 0.2778 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.8013(6) 0.9759(5) 0.0097(4) 0.0460(14) Uani 1 1 d . . . . .
H6 H 0.7398 1.0550 -0.0380 0.055 Uiso 1 1 calc R . . . .
C9 C 0.5275(5) 0.7847(5) 0.2487(5) 0.0522(15) Uani 1 1 d . . . . .
H9A H 0.4808 0.8303 0.2955 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.4599 0.7574 0.2277 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.5558 0.8376 0.1827 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.9172(7) 0.9041(6) -0.0297(4) 0.0486(15) Uani 1 1 d . . . . .
H5 H 0.9341 0.9340 -0.1052 0.058 Uiso 1 1 calc R . . . .
C15 C 1.1327(6) 0.8036(6) 0.3329(5) 0.0574(17) Uani 1 1 d . . . . .
H15A H 1.1769 0.7152 0.3734 0.086 Uiso 1 1 calc GR . . . .
H15B H 1.1979 0.8409 0.3399 0.086 Uiso 1 1 calc GR . . . .
H15C H 1.1151 0.8210 0.2554 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.6165(8) 0.5889(6) 0.4112(4) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.7033 0.5181 0.4508 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.5510 0.5614 0.3875 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.5677 0.6316 0.4597 0.100 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.4307(11) . ?
Fe1 Cl1 2.4324(12) 2_676 ?
Fe1 Si1 2.4678(13) . ?
Fe1 N3 1.926(3) . ?
Cl1 Fe1 2.4323(12) 2_676 ?
Si1 Cl2 2.0850(17) . ?
Si1 N1 1.836(4) . ?
Si1 N2 1.830(4) . ?
Si1 C1 2.291(4) . ?
Si3 N3 1.727(3) . ?
Si3 C21 1.867(5) . ?
Si3 C20 1.865(5) . ?
Si3 C19 1.879(5) . ?
Si2 N3 1.714(3) . ?
Si2 C16 1.858(5) . ?
Si2 C17 1.876(5) . ?
Si2 C18 1.872(5) . ?
N1 C1 1.336(5) . ?
N1 C8 1.494(5) . ?
N2 C1 1.338(5) . ?
N2 C12 1.491(5) . ?
C1 C2 1.485(5) . ?
C2 C3 1.399(6) . ?
C2 C7 1.371(6) . ?
C12 C14 1.517(7) . ?
C12 C13 1.532(6) . ?
C12 C15 1.527(6) . ?
C8 C11 1.516(6) . ?
C8 C9 1.506(7) . ?
C8 C10 1.533(6) . ?
C3 C4 1.376(6) . ?
C7 C6 1.386(6) . ?
C4 C5 1.375(8) . ?
C6 C5 1.383(8) . ?

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
Cl1 Fe1 Cl1 88.97(4) . 2_676 ?
Cl1 Fe1 Si1 103.98(4) . . ?
Cl1 Fe1 Si1 108.70(4) 2_676 . ?
N3 Fe1 Cl1 116.35(11) . 2_676 ?
N3 Fe1 Cl1 128.11(11) . . ?
N3 Fe1 Si1 108.47(11) . . ?
Fe1 Cl1 Fe1 91.03(4) . 2_676 ?
Cl2 Si1 Fe1 110.90(6) . . ?
Cl2 Si1 C1 112.40(12) . . ?
N1 Si1 Fe1 129.75(13) . . ?
N1 Si1 Cl2 104.70(13) . . ?
N1 Si1 C1 35.67(15) . . ?
N2 Si1 Fe1 128.08(13) . . ?
N2 Si1 Cl2 105.35(13) . . ?
N2 Si1 N1 71.06(16) . . ?
N2 Si1 C1 35.74(15) . . ?
C1 Si1 Fe1 136.70(12) . . ?
N3 Si3 C21 112.37(19) . . ?
N3 Si3 C20 110.8(2) . . ?
N3 Si3 C19 113.7(2) . . ?
C21 Si3 C19 104.8(2) . . ?
C20 Si3 C21 107.8(2) . . ?
C20 Si3 C19 106.9(2) . . ?
N3 Si2 C16 111.62(19) . . ?
N3 Si2 C17 112.6(2) . . ?
N3 Si2 C18 112.0(2) . . ?
C16 Si2 C17 105.7(2) . . ?
C16 Si2 C18 105.3(2) . . ?
C18 Si2 C17 109.1(2) . . ?
Si3 N3 Fe1 119.37(18) . . ?
Si2 N3 Fe1 118.68(18) . . ?
Si2 N3 Si3 122.0(2) . . ?
C1 N1 Si1 91.1(3) . . ?
C1 N1 C8 130.9(3) . . ?
C8 N1 Si1 136.8(3) . . ?
C1 N2 Si1 91.3(3) . . ?
C1 N2 C12 130.3(4) . . ?
C12 N2 Si1 136.2(3) . . ?
N1 C1 Si1 53.3(2) . . ?
N1 C1 N2 105.6(3) . . ?
N1 C1 C2 127.9(4) . . ?
N2 C1 Si1 53.0(2) . . ?
N2 C1 C2 126.4(4) . . ?
C2 C1 Si1 170.3(3) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.2(4) . . ?
C7 C2 C3 119.6(4) . . ?
N2 C12 C14 110.2(4) . . ?
N2 C12 C13 105.0(4) . . ?
N2 C12 C15 110.6(4) . . ?
C14 C12 C13 108.7(4) . . ?
C14 C12 C15 112.2(4) . . ?
C15 C12 C13 109.9(4) . . ?
N1 C8 C11 111.2(4) . . ?
N1 C8 C9 110.3(4) . . ?
N1 C8 C10 104.8(4) . . ?
C11 C8 C10 109.6(4) . . ?
C9 C8 C11 110.7(4) . . ?
C9 C8 C10 110.1(5) . . ?
C4 C3 C2 120.3(5) . . ?
C2 C7 C6 120.5(5) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C6 C7 119.2(5) . . ?
C4 C5 C6 121.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl Ether'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2019029'
loop_
_audit_author_name
_audit_author_address
'Na Yu'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H120 Cl2 Fe2 N8 Si10'
_chemical_formula_sum            'C60 H120 Cl2 Fe2 N8 Si10'
_chemical_formula_weight         1417.13
_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'
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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.0728(13)
_cell_length_b                   13.2937(5)
_cell_length_c                   17.4231(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.4720(10)
_cell_angle_gamma                90
_cell_volume                     8044.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.52
_cell_measurement_theta_min      5.08
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.6523.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18524
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      149.87
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6272
_reflns_number_total             7108
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.077
_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)+(0.0579P)²+3.0977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1190
_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:
 C1(H1), C3(H3), C8(H8), C5(H5), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C14(H14A,H14B,H14C), C20(H20A,
 H20B,H20C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C),
 C00Z(H00A,H00B,H00C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C012(H01A,H01B,
 H01C), C22(H22A,H22B,H22C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65495(2) 0.50608(3) 0.28974(2) 0.02084(12) Uani 1 1 d . . . . .
Si4 Si 0.72069(2) 0.62941(5) 0.25181(3) 0.02301(15) Uani 1 1 d . . . . .
Si1 Si 0.60492(2) 0.64016(5) 0.27785(3) 0.02247(15) Uani 1 1 d . . . . .
Cl1 Cl 0.56926(2) 0.62612(6) 0.34869(4) 0.04329(18) Uani 1 1 d . . . . .
Si2 Si 0.62681(2) 0.31453(5) 0.18204(4) 0.03224(17) Uani 1 1 d . . . . .
Si5 Si 0.74103(2) 0.49522(5) 0.40058(4) 0.03144(18) Uani 1 1 d . . . . .
Si3 Si 0.61440(2) 0.33670(7) 0.34753(5) 0.0437(2) Uani 1 1 d . . . . .
N3 N 0.70808(5) 0.54625(15) 0.31310(10) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.61067(5) 0.77636(15) 0.27836(10) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.57107(5) 0.69170(15) 0.18172(11) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.62889(6) 0.37666(15) 0.26953(11) 0.0298(4) Uani 1 1 d . . . . .
C10 C 0.58478(6) 0.78471(18) 0.20215(12) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.52311(6) 0.94325(19) 0.19993(14) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.54676(6) 0.94607(19) 0.14593(13) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.51119(7) 1.0327(2) 0.22555(16) 0.0336(5) Uani 1 1 d . . . . .
H1 H 0.518645 1.095079 0.208984 0.040 Uiso 1 1 calc R . . . .
C15 C 0.54606(6) 0.6452(2) 0.10363(14) 0.0307(5) Uani 1 1 d . . . . .
C9 C 0.57534(6) 0.87482(18) 0.14841(13) 0.0256(5) Uani 1 1 d . . . . .
C11 C 0.63424(7) 0.85176(19) 0.33781(13) 0.0298(5) Uani 1 1 d . . . . .
C3 C 0.51125(6) 0.85354(18) 0.22570(15) 0.0304(5) Uani 1 1 d . . . . .
H3 H 0.518850 0.791201 0.209426 0.036 Uiso 1 1 calc R . . . .
C25 C 0.67677(7) 0.6850(2) 0.17253(13) 0.0304(5) Uani 1 1 d . . . . .
H25A H 0.661695 0.631313 0.137136 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.684676 0.733808 0.139327 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.661050 0.718765 0.199765 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.74875(7) 0.5697(2) 0.19328(15) 0.0377(6) Uani 1 1 d . . . . .
H24A H 0.773768 0.547304 0.231507 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.752711 0.618767 0.154995 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.734483 0.511764 0.162663 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.59615(7) 0.8839(2) 0.09611(14) 0.0357(6) Uani 1 1 d . . . . .
H8 H 0.615707 0.836295 0.099218 0.043 Uiso 1 1 calc R . . . .
C16 C 0.57123(7) 0.6081(2) 0.05668(15) 0.0397(6) Uani 1 1 d . . . . .
H16A H 0.584012 0.665517 0.041827 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.555196 0.573273 0.006836 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.590687 0.561546 0.091139 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.74931(7) 0.7386(2) 0.31064(15) 0.0359(6) Uani 1 1 d . . . . .
H23A H 0.735443 0.769918 0.343064 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.752985 0.788015 0.272315 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.774457 0.714742 0.347278 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.54012(7) 1.0227(2) 0.08789(15) 0.0344(6) Uani 1 1 d . . . . .
H5 H 0.520868 1.071437 0.084482 0.041 Uiso 1 1 calc R . . . .
C7 C 0.58888(8) 0.9609(2) 0.03992(16) 0.0427(7) Uani 1 1 d . . . . .
H7 H 0.603283 0.966233 0.004473 0.051 Uiso 1 1 calc R . . . .
C13 C 0.66210(8) 0.7894(2) 0.40717(14) 0.0423(7) Uani 1 1 d . . . . .
H13A H 0.647447 0.746826 0.431697 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.678876 0.834496 0.448998 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.677817 0.746921 0.385222 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.65518(8) 0.3853(2) 0.12935(15) 0.0422(7) Uani 1 1 d . . . . .
H19A H 0.643425 0.451437 0.112269 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.655243 0.347537 0.081100 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.681695 0.393987 0.167119 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.56040(8) 1.0304(2) 0.03541(16) 0.0416(6) Uani 1 1 d . . . . .
H6 H 0.554891 1.083234 -0.003747 0.050 Uiso 1 1 calc R . . . .
C14 C 0.65699(8) 0.9180(2) 0.29996(16) 0.0422(7) Uani 1 1 d . . . . .
H14A H 0.674059 0.875919 0.281395 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.672415 0.966121 0.340910 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.639181 0.954530 0.253175 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.63525(9) 0.4234(3) 0.43796(15) 0.0497(8) Uani 1 1 d . . . . .
H20A H 0.659195 0.394618 0.475819 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.616759 0.431623 0.466227 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.640626 0.489147 0.418821 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.52685(8) 0.5561(2) 0.12947(18) 0.0457(7) Uani 1 1 d . . . . .
H18A H 0.546671 0.511046 0.164723 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.510838 0.519393 0.080665 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.510707 0.580756 0.159589 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.79218(8) 0.4962(2) 0.40356(19) 0.0489(8) Uani 1 1 d . . . . .
H27A H 0.793919 0.458478 0.356660 0.073 Uiso 1 1 calc GR . . . .
H27B H 0.808874 0.464892 0.454530 0.073 Uiso 1 1 calc GR . . . .
H27C H 0.800441 0.565789 0.401057 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.51527(8) 0.7163(3) 0.04969(18) 0.0580(9) Uani 1 1 d . . . . .
H17A H 0.500313 0.743888 0.081369 0.087 Uiso 1 1 calc GR . . . .
H17B H 0.498108 0.679386 0.002299 0.087 Uiso 1 1 calc GR . . . .
H17C H 0.527627 0.771428 0.030769 0.087 Uiso 1 1 calc GR . . . .
C00Z C 0.64620(9) 0.1842(2) 0.2005(2) 0.0520(8) Uani 1 1 d . . . . .
H00A H 0.671437 0.184828 0.244486 0.078 Uiso 1 1 calc GR . . . .
H00B H 0.648878 0.157754 0.150317 0.078 Uiso 1 1 calc GR . . . .
H00C H 0.628503 0.141445 0.216594 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.73091(9) 0.3594(2) 0.4132(2) 0.0566(9) Uani 1 1 d . . . . .
H28A H 0.704704 0.352326 0.413874 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.749368 0.334174 0.464943 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.733375 0.320480 0.367536 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.74014(8) 0.5675(3) 0.49245(14) 0.0480(8) Uani 1 1 d . . . . .
H26A H 0.745372 0.638699 0.486003 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.759840 0.540856 0.541844 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.714726 0.560816 0.497451 0.072 Uiso 1 1 calc GR . . . .
C012 C 0.57624(8) 0.3031(2) 0.1069(2) 0.0578(9) Uani 1 1 d . . . . .
H01A H 0.561054 0.261034 0.130456 0.087 Uiso 1 1 calc GR . . . .
H01B H 0.576730 0.272249 0.056175 0.087 Uiso 1 1 calc GR . . . .
H01C H 0.564584 0.370101 0.094847 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.56063(10) 0.3359(3) 0.3187(2) 0.0706(11) Uani 1 1 d . . . . .
H22A H 0.550727 0.404546 0.305558 0.106 Uiso 1 1 calc GR . . . .
H22B H 0.553887 0.310211 0.364622 0.106 Uiso 1 1 calc GR . . . .
H22C H 0.549205 0.292614 0.270754 0.106 Uiso 1 1 calc GR . . . .
C12 C 0.60862(9) 0.9159(3) 0.3694(2) 0.0627(10) Uani 1 1 d . . . . .
H12A H 0.591300 0.955994 0.324305 0.094 Uiso 1 1 calc GR . . . .
H12B H 0.624602 0.960859 0.412460 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.593400 0.872340 0.391787 0.094 Uiso 1 1 calc GR . . . .
C21 C 0.63145(16) 0.2072(3) 0.3864(3) 0.0908(15) Uani 1 1 d . . . . .
H21A H 0.617632 0.157283 0.345264 0.136 Uiso 1 1 calc GR . . . .
H21B H 0.626489 0.194940 0.437292 0.136 Uiso 1 1 calc GR . . . .
H21C H 0.659140 0.201843 0.396995 0.136 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Si1 2.5282(7) . ?
Fe1 N3 1.9414(18) . ?
Fe1 N4 1.944(2) . ?
Si4 N3 1.712(2) . ?
Si4 C25 1.879(2) . ?
Si4 C24 1.869(3) . ?
Si4 C23 1.877(3) . ?
Si1 Cl1 2.1089(8) . ?
Si1 N1 1.823(2) . ?
Si1 N2 1.8382(18) . ?
Si1 C10 2.302(2) . ?
Si2 N4 1.712(2) . ?
Si2 C19 1.873(3) . ?
Si2 C00Z 1.860(3) . ?
Si2 C012 1.880(3) . ?
Si5 N3 1.7244(17) . ?
Si5 C27 1.879(3) . ?
Si5 C28 1.873(3) . ?
Si5 C26 1.877(3) . ?
Si3 N4 1.711(2) . ?
Si3 C20 1.886(3) . ?
Si3 C22 1.878(4) . ?
Si3 C21 1.877(4) . ?
N1 C10 1.344(3) . ?
N1 C11 1.486(3) . ?
N2 C10 1.337(3) . ?
N2 C15 1.487(3) . ?
C10 C9 1.485(3) . ?
C2 C4 1.494(3) . ?
C2 C1 1.395(4) . ?
C2 C3 1.398(3) . ?
C4 C9 1.411(3) . ?
C4 C5 1.396(4) . ?
C1 C1 1.382(5) 2_655 ?
C15 C16 1.522(4) . ?
C15 C18 1.529(4) . ?
C15 C17 1.527(4) . ?
C9 C8 1.390(3) . ?
C11 C13 1.530(3) . ?
C11 C14 1.520(4) . ?
C11 C12 1.516(4) . ?
C3 C3 1.381(5) 2_655 ?
C8 C7 1.375(4) . ?
C5 C6 1.376(4) . ?
C7 C6 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 Si1 118.99(6) . . ?
N3 Fe1 N4 133.23(9) . . ?
N4 Fe1 Si1 107.77(6) . . ?
N3 Si4 C25 110.92(10) . . ?
N3 Si4 C24 113.06(12) . . ?
N3 Si4 C23 112.60(10) . . ?
C24 Si4 C25 105.68(11) . . ?
C24 Si4 C23 108.06(12) . . ?
C23 Si4 C25 106.06(12) . . ?
Cl1 Si1 Fe1 118.80(3) . . ?
Cl1 Si1 C10 105.37(6) . . ?
N1 Si1 Fe1 128.22(6) . . ?
N1 Si1 Cl1 100.44(7) . . ?
N1 Si1 N2 71.08(8) . . ?
N1 Si1 C10 35.68(7) . . ?
N2 Si1 Fe1 125.80(6) . . ?
N2 Si1 Cl1 101.44(7) . . ?
N2 Si1 C10 35.48(8) . . ?
C10 Si1 Fe1 135.81(6) . . ?
N4 Si2 C19 109.64(11) . . ?
N4 Si2 C00Z 113.62(13) . . ?
N4 Si2 C012 112.48(13) . . ?
C19 Si2 C012 107.05(15) . . ?
C00Z Si2 C19 107.68(15) . . ?
C00Z Si2 C012 106.04(14) . . ?
N3 Si5 C27 114.70(12) . . ?
N3 Si5 C28 111.97(12) . . ?
N3 Si5 C26 109.51(11) . . ?
C28 Si5 C27 104.19(15) . . ?
C28 Si5 C26 109.23(16) . . ?
C26 Si5 C27 106.95(14) . . ?
N4 Si3 C20 108.84(12) . . ?
N4 Si3 C22 112.82(14) . . ?
N4 Si3 C21 114.32(17) . . ?
C22 Si3 C20 108.27(16) . . ?
C21 Si3 C20 105.74(19) . . ?
C21 Si3 C22 106.5(2) . . ?
Si4 N3 Fe1 121.69(9) . . ?
Si4 N3 Si5 122.81(11) . . ?
Si5 N3 Fe1 115.48(10) . . ?
C10 N1 Si1 92.02(14) . . ?
C10 N1 C11 132.5(2) . . ?
C11 N1 Si1 135.46(15) . . ?
C10 N2 Si1 91.56(13) . . ?
C10 N2 C15 133.3(2) . . ?
C15 N2 Si1 133.40(16) . . ?
Si2 N4 Fe1 116.93(11) . . ?
Si3 N4 Fe1 113.89(11) . . ?
Si3 N4 Si2 128.95(13) . . ?
N1 C10 Si1 52.30(12) . . ?
N1 C10 C9 128.2(2) . . ?
N2 C10 Si1 52.95(11) . . ?
N2 C10 N1 105.10(19) . . ?
N2 C10 C9 126.47(18) . . ?
C9 C10 Si1 172.85(16) . . ?
C1 C2 C4 120.1(2) . . ?
C1 C2 C3 117.0(2) . . ?
C3 C2 C4 122.9(2) . . ?
C9 C4 C2 124.3(2) . . ?
C5 C4 C2 118.8(2) . . ?
C5 C4 C9 116.9(2) . . ?
C1 C1 C2 121.53(15) 2_655 . ?
N2 C15 C16 108.86(18) . . ?
N2 C15 C18 105.0(2) . . ?
N2 C15 C17 113.5(2) . . ?
C16 C15 C18 110.1(2) . . ?
C16 C15 C17 109.7(2) . . ?
C17 C15 C18 109.6(2) . . ?
C4 C9 C10 124.7(2) . . ?
C8 C9 C10 114.9(2) . . ?
C8 C9 C4 120.3(2) . . ?
N1 C11 C13 104.8(2) . . ?
N1 C11 C14 111.62(19) . . ?
N1 C11 C12 110.01(19) . . ?
C14 C11 C13 109.4(2) . . ?
C12 C11 C13 110.7(2) . . ?
C12 C11 C14 110.2(3) . . ?
C3 C3 C2 121.48(14) 2_655 . ?
C7 C8 C9 121.1(3) . . ?
C6 C5 C4 122.5(3) . . ?
C8 C7 C6 119.5(3) . . ?
C5 C6 C7 119.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1984165'
loop_
_audit_author_name
_audit_author_address
'Jeremy Krogman'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 Br0.84 Cl3.16 Mn N4 Si2'
_chemical_formula_sum            'C30 H46 Br0.84 Cl3.16 Mn N4 Si2'
_chemical_formula_weight         752.97
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5954(9)
_cell_length_b                   10.9184(8)
_cell_length_c                   17.2222(14)
_cell_angle_alpha                77.080(4)
_cell_angle_beta                 79.212(4)
_cell_angle_gamma                73.855(4)
_cell_volume                     1848.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    150.03
_cell_measurement_theta_max      26.433
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.0277
_exptl_absorpt_correction_T_min  0.0104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0768 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.3755. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35332
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      150.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4630
_reflns_number_total             7211
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7211
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.022
_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)+(0.0372P)²+1.5811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1096
_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
 C11-C28 \\sim C11-C33
 with sigma of 0.02
 C11-C29 \\sim C11-C32
 with sigma of 0.02
 C11-C30 \\sim C11-C31
 with sigma of 0.02
3. Others
 Sof(Br1)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
 Sof(Br2)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(3)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C13(H13), C15(H15), C17(H17), C18(H18), C21(H21), C24(H24),
 C25(H25), C26(H26)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.40094(6) 0.32460(6) 0.27152(3) 0.03573(17) Uani 1 1 d . . . . .
Cl3 Cl 0.59086(11) -0.01859(10) 0.19499(6) 0.0463(3) Uani 1 1 d . . . . .
Cl4 Cl 0.77815(11) 0.25791(13) 0.19055(6) 0.0573(3) Uani 1 1 d . . . . .
Si1 Si 0.43299(11) 0.14597(10) 0.18448(6) 0.0350(3) Uani 1 1 d . . . . .
Si2 Si 0.64471(11) 0.31095(11) 0.28973(6) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.7241(3) 0.2201(3) 0.37830(17) 0.0330(7) Uani 1 1 d . . . . .
N2 N 0.7142(3) 0.4190(3) 0.32688(19) 0.0395(8) Uani 1 1 d . . . . .
N3 N 0.4097(3) 0.1876(3) 0.07840(18) 0.0354(7) Uani 1 1 d . . . . .
N4 N 0.2913(3) 0.0905(3) 0.17284(18) 0.0369(7) Uani 1 1 d . . . . .
C1 C 0.7478(4) 0.3276(4) 0.3908(2) 0.0348(9) Uani 1 1 d . . . . .
C2 C 0.7931(4) 0.3446(3) 0.4636(2) 0.0345(9) Uani 1 1 d . . . . .
C3 C 0.9264(4) 0.3202(4) 0.4693(2) 0.0405(9) Uani 1 1 d . . . . .
H3 H 0.9910 0.2922 0.4265 0.049 Uiso 1 1 calc R . . . .
C4 C 0.7166(4) 0.0957(4) 0.4345(2) 0.0361(9) Uani 1 1 d . . . . .
C5 C 0.2932(4) 0.1540(4) 0.0969(2) 0.0367(9) Uani 1 1 d . . . . .
C6 C 0.6039(4) 0.1168(4) 0.5024(2) 0.0405(9) Uani 1 1 d . . . . .
H6A H 0.6217 0.1703 0.5358 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.5960 0.0329 0.5353 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.5209 0.1609 0.4800 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.1873(4) 0.1885(4) 0.0440(2) 0.0389(9) Uani 1 1 d . . . . .
C8 C 0.5004(4) 0.1880(4) -0.0641(2) 0.0421(10) Uani 1 1 d . . . . .
H8A H 0.5512 0.0992 -0.0466 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.5524 0.2311 -0.1097 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.4173 0.1858 -0.0803 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.3798(4) 0.3962(4) -0.0177(2) 0.0465(10) Uani 1 1 d . . . . .
H9A H 0.2996 0.3880 -0.0346 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.4265 0.4474 -0.0620 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.3551 0.4398 0.0289 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.4697(4) 0.2623(4) 0.0049(2) 0.0375(9) Uani 1 1 d . . . . .
C11 C 0.7370(4) 0.5507(4) 0.2992(2) 0.0443(10) Uani 1 1 d D . . . .
C12 C 0.6987(4) 0.3864(4) 0.5262(2) 0.0433(10) Uani 1 1 d . . . . .
H12 H 0.6070 0.4052 0.5218 0.052 Uiso 1 1 calc R . . . .
C13 C 0.0834(4) 0.2969(4) 0.0508(3) 0.0514(11) Uani 1 1 d . . . . .
H13 H 0.0804 0.3497 0.0885 0.062 Uiso 1 1 calc R . . . .
C14 C 0.6926(5) 0.0092(4) 0.3829(2) 0.0477(11) Uani 1 1 d . . . . .
H14A H 0.6063 0.0475 0.3636 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.6935 -0.0771 0.4152 0.071 Uiso 1 1 calc GR . . . .
H14C H 0.7626 0.0019 0.3369 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.9652(5) 0.3366(4) 0.5380(3) 0.0500(11) Uani 1 1 d . . . . .
H15 H 1.0568 0.3207 0.5421 0.060 Uiso 1 1 calc R . . . .
C16 C 0.8482(4) 0.0324(4) 0.4671(3) 0.0475(11) Uani 1 1 d . . . . .
H16A H 0.9199 0.0211 0.4222 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.8446 -0.0524 0.5004 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.8647 0.0878 0.4998 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.7387(5) 0.4005(4) 0.5947(3) 0.0523(11) Uani 1 1 d . . . . .
H17 H 0.6746 0.4270 0.6381 0.063 Uiso 1 1 calc R . . . .
C18 C 0.8717(5) 0.3759(4) 0.6000(3) 0.0527(12) Uani 1 1 d . . . . .
H18 H 0.8990 0.3863 0.6471 0.063 Uiso 1 1 calc R . . . .
C19 C 0.5990(4) 0.2738(4) 0.0260(3) 0.0494(11) Uani 1 1 d . . . . .
H19A H 0.5795 0.3209 0.0708 0.074 Uiso 1 1 calc GR . . . .
H19B H 0.6450 0.3210 -0.0208 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.6555 0.1870 0.0417 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.1852(4) 0.0410(4) 0.2306(2) 0.0468(11) Uani 1 1 d . . . . .
C21 C 0.1910(4) 0.1132(4) -0.0114(3) 0.0496(11) Uani 1 1 d . . . . .
H21 H 0.2619 0.0387 -0.0167 0.060 Uiso 1 1 calc R . . . .
C22 C 0.2564(5) -0.0546(5) 0.2965(3) 0.0623(13) Uani 1 1 d . . . . .
H22A H 0.3215 -0.1247 0.2734 0.093 Uiso 1 1 calc GR . . . .
H22B H 0.1919 -0.0908 0.3371 0.093 Uiso 1 1 calc GR . . . .
H22C H 0.3020 -0.0099 0.3217 0.093 Uiso 1 1 calc GR . . . .
C23 C 0.1149(5) -0.0275(5) 0.1904(3) 0.0620(13) Uani 1 1 d . . . . .
H23A H 0.0658 0.0356 0.1496 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.0530 -0.0677 0.2310 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.1806 -0.0946 0.1649 0.093 Uiso 1 1 calc GR . . . .
C24 C -0.0163(5) 0.3283(5) 0.0024(3) 0.0628(14) Uani 1 1 d . . . . .
H24 H -0.0883 0.4020 0.0073 0.075 Uiso 1 1 calc R . . . .
C25 C 0.0904(5) 0.1470(5) -0.0594(3) 0.0629(13) Uani 1 1 d . . . . .
H25 H 0.0930 0.0951 -0.0974 0.075 Uiso 1 1 calc R . . . .
C26 C -0.0106(5) 0.2522(5) -0.0527(3) 0.0642(14) Uani 1 1 d . . . . .
H26 H -0.0783 0.2742 -0.0862 0.077 Uiso 1 1 calc R . . . .
C27 C 0.0875(4) 0.1537(5) 0.2649(3) 0.0578(12) Uani 1 1 d . . . . .
H27A H 0.1340 0.1927 0.2932 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.0170 0.1220 0.3025 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.0486 0.2190 0.2210 0.087 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.2871(15) 0.5253(13) 0.1937(6) 0.047(3) Uani 0.453(4) 1 d . . P A 1
Cl2 Cl 0.2872(6) 0.2591(6) 0.3990(4) 0.057(3) Uani 0.707(4) 1 d . . P A 1
C28 C 0.690(5) 0.603(4) 0.2175(19) 0.081(11) Uani 0.38(6) 1 d D . P B 1
H28A H 0.7506 0.5560 0.1776 0.121 Uiso 0.38(6) 1 calc GR . P B 1
H28B H 0.6891 0.6957 0.2021 0.121 Uiso 0.38(6) 1 calc GR . P B 1
H28C H 0.6006 0.5927 0.2200 0.121 Uiso 0.38(6) 1 calc GR . P B 1
C29 C 0.8798(19) 0.560(4) 0.292(3) 0.079(11) Uani 0.38(6) 1 d D . P B 1
H29A H 0.9079 0.5384 0.3454 0.118 Uiso 0.38(6) 1 calc GR . P B 1
H29B H 0.8855 0.6492 0.2672 0.118 Uiso 0.38(6) 1 calc GR . P B 1
H29C H 0.9377 0.5001 0.2581 0.118 Uiso 0.38(6) 1 calc GR . P B 1
C30 C 0.645(6) 0.643(3) 0.352(2) 0.092(13) Uani 0.38(6) 1 d D . P B 1
H30A H 0.5525 0.6498 0.3469 0.138 Uiso 0.38(6) 1 calc GR . P B 1
H30B H 0.6634 0.7287 0.3352 0.138 Uiso 0.38(6) 1 calc GR . P B 1
H30C H 0.6596 0.6094 0.4083 0.138 Uiso 0.38(6) 1 calc GR . P B 1
Br1 Br 0.2984(6) 0.5287(5) 0.1925(3) 0.0549(11) Uani 0.547(4) 1 d . . P A 2
Br2 Br 0.2853(5) 0.2609(5) 0.4000(3) 0.0384(19) Uani 0.293(4) 1 d . . P A 2
C31 C 0.694(3) 0.6296(18) 0.3664(10) 0.071(5) Uani 0.62(6) 1 d D . P B 2
H31A H 0.6026 0.6289 0.3897 0.107 Uiso 0.62(6) 1 calc GR . P B 2
H31B H 0.7000 0.7191 0.3446 0.107 Uiso 0.62(6) 1 calc GR . P B 2
H31C H 0.7526 0.5916 0.4081 0.107 Uiso 0.62(6) 1 calc GR . P B 2
C32 C 0.8856(12) 0.529(3) 0.2745(17) 0.072(5) Uani 0.62(6) 1 d D . P B 2
H32A H 0.9313 0.4892 0.3218 0.108 Uiso 0.62(6) 1 calc GR . P B 2
H32B H 0.9068 0.6130 0.2512 0.108 Uiso 0.62(6) 1 calc GR . P B 2
H32C H 0.9146 0.4724 0.2346 0.108 Uiso 0.62(6) 1 calc GR . P B 2
C33 C 0.661(4) 0.6081(19) 0.2290(15) 0.094(9) Uani 0.62(6) 1 d D . P B 2
H33A H 0.6868 0.5488 0.1905 0.141 Uiso 0.62(6) 1 calc GR . P B 2
H33B H 0.6809 0.6913 0.2029 0.141 Uiso 0.62(6) 1 calc GR . P B 2
H33C H 0.5659 0.6217 0.2478 0.141 Uiso 0.62(6) 1 calc GR . P B 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
Mn01 Si1 2.6295(12) . ?
Mn01 Si2 2.6192(12) . ?
Mn01 Cl1 2.424(10) . ?
Mn01 Cl2 2.360(6) . ?
Mn01 Br1 2.419(4) . ?
Mn01 Br2 2.377(5) . ?
Cl3 Si1 2.0870(15) . ?
Cl4 Si2 2.0821(16) . ?
Si1 N3 1.827(3) . ?
Si1 N4 1.826(3) . ?
Si1 C5 2.277(4) . ?
Si2 N1 1.832(3) . ?
Si2 N2 1.827(3) . ?
Si2 C1 2.285(4) . ?
N1 C1 1.337(4) . ?
N1 C4 1.494(5) . ?
N2 C1 1.338(5) . ?
N2 C11 1.483(5) . ?
N3 C5 1.347(5) . ?
N3 C10 1.482(5) . ?
N4 C5 1.336(5) . ?
N4 C20 1.491(5) . ?
C1 C2 1.488(5) . ?
C2 C3 1.380(5) . ?
C2 C12 1.391(5) . ?
C3 H3 0.9500 . ?
C3 C15 1.385(5) . ?
C4 C6 1.514(5) . ?
C4 C14 1.529(5) . ?
C4 C16 1.524(5) . ?
C5 C7 1.492(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C13 1.384(5) . ?
C7 C21 1.380(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C10 1.521(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.519(5) . ?
C10 C19 1.525(5) . ?
C11 C28 1.515(14) . ?
C11 C29 1.526(15) . ?
C11 C30 1.526(15) . ?
C11 C31 1.523(11) . ?
C11 C32 1.518(11) . ?
C11 C33 1.498(11) . ?
C12 H12 0.9500 . ?
C12 C17 1.378(6) . ?
C13 H13 0.9500 . ?
C13 C24 1.390(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C18 1.370(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.517(6) . ?
C20 C23 1.526(6) . ?
C20 C27 1.524(6) . ?
C21 H21 0.9500 . ?
C21 C25 1.388(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C26 1.377(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.344(7) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
Si2 Mn01 Si1 102.66(4) . . ?
Cl1 Mn01 Si1 105.6(3) . . ?
Cl1 Mn01 Si2 115.7(4) . . ?
Cl2 Mn01 Si1 108.42(16) . . ?
Cl2 Mn01 Si2 108.01(15) . . ?
Cl2 Mn01 Cl1 115.4(4) . . ?
Br1 Mn01 Si1 106.52(13) . . ?
Br1 Mn01 Si2 112.66(16) . . ?
Br2 Mn01 Si1 108.90(12) . . ?
Br2 Mn01 Si2 108.16(14) . . ?
Br2 Mn01 Br1 116.92(19) . . ?
Cl3 Si1 Mn01 120.55(5) . . ?
Cl3 Si1 C5 115.44(11) . . ?
N3 Si1 Mn01 121.93(11) . . ?
N3 Si1 Cl3 106.03(11) . . ?
N4 Si1 Mn01 120.37(11) . . ?
N4 Si1 Cl3 105.97(11) . . ?
N4 Si1 N3 71.45(14) . . ?
C5 Si1 Mn01 123.98(10) . . ?
Cl4 Si2 Mn01 111.53(5) . . ?
Cl4 Si2 C1 112.51(11) . . ?
N1 Si2 Mn01 124.49(11) . . ?
N1 Si2 Cl4 105.99(11) . . ?
N2 Si2 Mn01 131.27(12) . . ?
N2 Si2 Cl4 105.08(12) . . ?
N2 Si2 N1 71.39(14) . . ?
C1 Si2 Mn01 135.76(11) . . ?
C1 N1 Si2 90.9(2) . . ?
C1 N1 C4 130.5(3) . . ?
C4 N1 Si2 134.3(2) . . ?
C1 N2 Si2 91.1(2) . . ?
C1 N2 C11 131.7(3) . . ?
C11 N2 Si2 137.1(2) . . ?
C5 N3 Si1 90.3(2) . . ?
C5 N3 C10 132.2(3) . . ?
C10 N3 Si1 135.5(2) . . ?
C5 N4 Si1 90.7(2) . . ?
C5 N4 C20 131.8(3) . . ?
C20 N4 Si1 133.7(3) . . ?
N1 C1 Si2 53.30(18) . . ?
N1 C1 N2 105.9(3) . . ?
N1 C1 C2 126.9(3) . . ?
N2 C1 Si2 53.08(18) . . ?
N2 C1 C2 127.1(3) . . ?
C2 C1 Si2 170.8(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C12 120.1(3) . . ?
C12 C2 C1 118.9(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C15 119.6(4) . . ?
C15 C3 H3 120.2 . . ?
N1 C4 C6 111.3(3) . . ?
N1 C4 C14 105.0(3) . . ?
N1 C4 C16 110.2(3) . . ?
C6 C4 C14 110.3(3) . . ?
C6 C4 C16 110.8(3) . . ?
C16 C4 C14 109.0(3) . . ?
N3 C5 Si1 53.39(18) . . ?
N3 C5 C7 126.3(3) . . ?
N4 C5 Si1 53.33(19) . . ?
N4 C5 N3 105.3(3) . . ?
N4 C5 C7 128.3(4) . . ?
C7 C5 Si1 167.2(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C7 C5 119.6(4) . . ?
C21 C7 C5 120.9(4) . . ?
C21 C7 C13 119.5(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C8 H8A 109.5 . . ?
C10 C8 H8B 109.5 . . ?
C10 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C8 110.1(3) . . ?
N3 C10 C9 111.2(3) . . ?
N3 C10 C19 105.3(3) . . ?
C8 C10 C19 109.4(3) . . ?
C9 C10 C8 110.7(3) . . ?
C9 C10 C19 110.1(3) . . ?
N2 C11 C28 107.8(15) . . ?
N2 C11 C29 116.2(15) . . ?
N2 C11 C30 109.9(16) . . ?
N2 C11 C31 111.5(8) . . ?
N2 C11 C32 105.2(10) . . ?
N2 C11 C33 104.8(8) . . ?
C28 C11 C29 108(3) . . ?
C28 C11 C30 104(3) . . ?
C29 C11 C30 110(2) . . ?
C32 C11 C31 109.3(12) . . ?
C33 C11 C31 113.5(14) . . ?
C33 C11 C32 112.3(18) . . ?
C2 C12 H12 120.1 . . ?
C17 C12 C2 119.8(4) . . ?
C17 C12 H12 120.1 . . ?
C7 C13 H13 120.2 . . ?
C7 C13 C24 119.7(4) . . ?
C24 C13 H13 120.2 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15 120.0 . . ?
C18 C15 C3 120.0(4) . . ?
C18 C15 H15 120.0 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17 120.1 . . ?
C18 C17 C12 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C15 C18 C17 120.7(4) . . ?
C15 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C22 105.1(3) . . ?
N4 C20 C23 111.2(3) . . ?
N4 C20 C27 109.1(3) . . ?
C22 C20 C23 110.0(4) . . ?
C22 C20 C27 110.2(4) . . ?
C27 C20 C23 111.0(4) . . ?
C7 C21 H21 120.2 . . ?
C7 C21 C25 119.6(4) . . ?
C25 C21 H21 120.2 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24 120.1 . . ?
C26 C24 C13 119.9(4) . . ?
C26 C24 H24 120.1 . . ?
C21 C25 H25 119.5 . . ?
C26 C25 C21 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C26 H26 119.8 . . ?
C25 C26 C24 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
C11 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C29 H29A 109.5 . . ?
C11 C29 H29B 109.5 . . ?
C11 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
C11 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C32 H32A 109.5 . . ?
C11 C32 H32B 109.5 . . ?
C11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 H33A 109.5 . . ?
C11 C33 H33B 109.5 . . ?
C11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl Ether'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1984170'
loop_
_audit_author_name
_audit_author_address
'Jeremy Krogman'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_9                   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack value is 0.045(10).
;
# Added during the CSD deposition process: Friday 14 February 2020 08:42 PM
# end Validation Reply Form

_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H59 Cl Fe N4 Si5'
_chemical_formula_sum            'C27 H59 Cl Fe N4 Si5'
_chemical_formula_weight         671.53
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.9482(14)
_cell_length_b                   16.5518(8)
_cell_length_c                   8.8695(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3956.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.575
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1091 before and 0.0873 after correction. The Ratio of minimum to maximum transmission is 0.3913. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            47547
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_temperature      149.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                7021
_reflns_number_total             8032
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 2868 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.056
_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)+(0.0625P)²+1.6383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1220
_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:
 C3(H3), C4(H4), C5(H5), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C26(H26A,H26B,
 H26C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C00S(H00A,H00B,H00C),
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C15(H15A,H15B,
 H15C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.66362(2) 0.65339(4) 0.54823(8) 0.03558(16) Uani 1 1 d . . . . .
Cl1 Cl 0.63742(5) 0.88000(7) 0.66374(17) 0.0494(3) Uani 1 1 d . . . . .
Si1 Si 0.61360(4) 0.78025(7) 0.52971(17) 0.0387(3) Uani 1 1 d . . . . .
Si5 Si 0.58399(5) 0.52384(8) 0.44395(17) 0.0423(3) Uani 1 1 d . . . . .
Si2 Si 0.76386(5) 0.72995(10) 0.67118(19) 0.0488(3) Uani 1 1 d . . . . .
Si3 Si 0.76210(5) 0.63975(9) 0.37187(18) 0.0452(3) Uani 1 1 d . . . . .
Si4 Si 0.63999(5) 0.50368(9) 0.74143(19) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.59344(15) 0.8322(2) 0.3556(5) 0.0405(9) Uani 1 1 d . . . . .
N2 N 0.54561(13) 0.7901(2) 0.5322(5) 0.0393(8) Uani 1 1 d . . . . .
N3 N 0.73404(13) 0.6766(2) 0.5311(5) 0.0409(9) Uani 1 1 d . . . . .
N4 N 0.62455(14) 0.5555(2) 0.5799(5) 0.0397(9) Uani 1 1 d . . . . .
C1 C 0.54543(18) 0.8238(3) 0.3961(7) 0.0433(12) Uani 1 1 d . . . . .
C25 C 0.5712(2) 0.6078(3) 0.3051(7) 0.0507(13) Uani 1 1 d . . . . .
H25A H 0.555490 0.653142 0.357484 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.549064 0.587936 0.225700 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.602540 0.625758 0.259975 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.6174(2) 0.8667(3) 0.2205(7) 0.0512(13) Uani 1 1 d . . . . .
C2 C 0.50129(19) 0.8467(3) 0.3037(7) 0.0499(14) Uani 1 1 d . . . . .
C8 C 0.50440(19) 0.7725(3) 0.6392(7) 0.0463(12) Uani 1 1 d . . . . .
C9 C 0.5273(2) 0.7153(4) 0.7567(7) 0.0539(14) Uani 1 1 d . . . . .
H9A H 0.540340 0.667173 0.706107 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.501810 0.699265 0.829657 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.554326 0.743089 0.809449 0.081 Uiso 1 1 calc GR . . . .
C3 C 0.4808(2) 0.7919(4) 0.2026(7) 0.0567(15) Uani 1 1 d . . . . .
H3 H 0.495345 0.740074 0.190214 0.068 Uiso 1 1 calc R . . . .
C10 C 0.4607(2) 0.7296(4) 0.5611(9) 0.0622(16) Uani 1 1 d . . . . .
H10A H 0.442914 0.768295 0.497419 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.438126 0.707928 0.637607 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.473391 0.685315 0.498701 0.093 Uiso 1 1 calc GR . . . .
C26 C 0.52108(19) 0.4930(4) 0.5182(9) 0.0606(15) Uani 1 1 d . . . . .
H26A H 0.522625 0.437366 0.555466 0.091 Uiso 1 1 calc GR . . . .
H26B H 0.496532 0.496618 0.436959 0.091 Uiso 1 1 calc GR . . . .
H26C H 0.511453 0.529182 0.600688 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.7252(2) 0.7304(4) 0.8474(7) 0.0614(15) Uani 1 1 d . . . . .
H17A H 0.692098 0.751694 0.824500 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.741083 0.764515 0.923659 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.722161 0.675111 0.886046 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.6234(2) 0.5648(4) 0.9106(8) 0.0649(17) Uani 1 1 d . . . . .
H23A H 0.640377 0.617114 0.905987 0.097 Uiso 1 1 calc GR . . . .
H23B H 0.633559 0.535993 1.001950 0.097 Uiso 1 1 calc GR . . . .
H23C H 0.587397 0.573586 0.912718 0.097 Uiso 1 1 calc GR . . . .
C24 C 0.6076(3) 0.4349(4) 0.3321(9) 0.0669(18) Uani 1 1 d . . . . .
H24A H 0.638241 0.450034 0.279728 0.100 Uiso 1 1 calc GR . . . .
H24B H 0.582518 0.418704 0.257949 0.100 Uiso 1 1 calc GR . . . .
H24C H 0.614301 0.389627 0.400380 0.100 Uiso 1 1 calc GR . . . .
C18 C 0.8012(2) 0.7178(4) 0.2727(9) 0.0656(17) Uani 1 1 d . . . . .
H18A H 0.781354 0.766361 0.254475 0.098 Uiso 1 1 calc GR . . . .
H18B H 0.812842 0.695918 0.176237 0.098 Uiso 1 1 calc GR . . . .
H18C H 0.829859 0.731544 0.335806 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.4392(2) 0.8129(5) 0.1200(9) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.424766 0.775348 0.051899 0.088 Uiso 1 1 calc R . . . .
C19 C 0.8028(3) 0.5504(4) 0.4094(9) 0.0709(19) Uani 1 1 d . . . . .
H19A H 0.829662 0.566147 0.477965 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.817023 0.531127 0.314228 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.783157 0.507227 0.455575 0.106 Uiso 1 1 calc GR . . . .
C21 C 0.7081(2) 0.4837(5) 0.7477(9) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.717320 0.447839 0.664348 0.108 Uiso 1 1 calc GR . . . .
H21B H 0.716630 0.457884 0.843790 0.108 Uiso 1 1 calc GR . . . .
H21C H 0.726208 0.534806 0.738422 0.108 Uiso 1 1 calc GR . . . .
C00S C 0.4886(3) 0.8518(4) 0.7154(10) 0.077(2) Uani 1 1 d . . . . .
H00A H 0.517975 0.879144 0.755978 0.115 Uiso 1 1 calc GR . . . .
H00B H 0.465443 0.839958 0.797603 0.115 Uiso 1 1 calc GR . . . .
H00C H 0.472402 0.886795 0.641178 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.7137(2) 0.6059(4) 0.2355(8) 0.0629(16) Uani 1 1 d . . . . .
H20A H 0.693165 0.564022 0.282233 0.094 Uiso 1 1 calc GR . . . .
H20B H 0.729765 0.584031 0.145137 0.094 Uiso 1 1 calc GR . . . .
H20C H 0.692829 0.651995 0.207385 0.094 Uiso 1 1 calc GR . . . .
C5 C 0.4187(2) 0.8899(6) 0.1376(11) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.390475 0.904873 0.079992 0.104 Uiso 1 1 calc R . . . .
C16 C 0.8255(2) 0.6851(5) 0.7233(10) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.821203 0.627727 0.747182 0.116 Uiso 1 1 calc GR . . . .
H16B H 0.838839 0.713390 0.811441 0.116 Uiso 1 1 calc GR . . . .
H16C H 0.848492 0.690817 0.638466 0.116 Uiso 1 1 calc GR . . . .
C7 C 0.4804(2) 0.9231(4) 0.3220(10) 0.0682(19) Uani 1 1 d . . . . .
H7 H 0.494100 0.960679 0.391425 0.082 Uiso 1 1 calc R . . . .
C12 C 0.6725(2) 0.8622(5) 0.2462(10) 0.078(2) Uani 1 1 d . . . . .
H12A H 0.682190 0.902038 0.322392 0.117 Uiso 1 1 calc GR . . . .
H12B H 0.689919 0.873591 0.151553 0.117 Uiso 1 1 calc GR . . . .
H12C H 0.681332 0.807897 0.281343 0.117 Uiso 1 1 calc GR . . . .
C15 C 0.7763(3) 0.8382(4) 0.6178(9) 0.0688(18) Uani 1 1 d . . . . .
H15A H 0.801404 0.839984 0.537995 0.103 Uiso 1 1 calc GR . . . .
H15B H 0.788356 0.867772 0.706205 0.103 Uiso 1 1 calc GR . . . .
H15C H 0.745547 0.863128 0.581453 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.6070(3) 0.4036(4) 0.7646(10) 0.0722(19) Uani 1 1 d . . . . .
H22A H 0.571157 0.412932 0.772200 0.108 Uiso 1 1 calc GR . . . .
H22B H 0.618786 0.376876 0.856380 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.613903 0.369239 0.677125 0.108 Uiso 1 1 calc GR . . . .
C6 C 0.4387(2) 0.9431(5) 0.2356(13) 0.092(3) Uani 1 1 d . . . . .
H6 H 0.424140 0.995074 0.246128 0.110 Uiso 1 1 calc R . . . .
C13 C 0.6040(3) 0.8173(8) 0.0830(9) 0.110(4) Uani 1 1 d . . . . .
H13A H 0.616614 0.762123 0.095092 0.165 Uiso 1 1 calc GR . . . .
H13B H 0.618856 0.841849 -0.006759 0.165 Uiso 1 1 calc GR . . . .
H13C H 0.567825 0.815801 0.071683 0.165 Uiso 1 1 calc GR . . . .
C14 C 0.6013(4) 0.9530(5) 0.1995(15) 0.126(5) Uani 1 1 d . . . . .
H14A H 0.564977 0.956222 0.204556 0.188 Uiso 1 1 calc GR . . . .
H14B H 0.612557 0.972505 0.100949 0.188 Uiso 1 1 calc GR . . . .
H14C H 0.615730 0.986558 0.279204 0.188 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Si1 2.5006(14) . ?
Fe1 N3 1.942(4) . ?
Fe1 N4 1.953(4) . ?
Cl1 Si1 2.1334(18) . ?
Si1 N1 1.849(4) . ?
Si1 N2 1.840(4) . ?
Si1 C1 2.302(5) . ?
Si5 N4 1.709(4) . ?
Si5 C25 1.888(6) . ?
Si5 C26 1.889(5) . ?
Si5 C24 1.886(6) . ?
Si2 N3 1.723(5) . ?
Si2 C17 1.879(6) . ?
Si2 C16 1.876(7) . ?
Si2 C15 1.883(7) . ?
Si3 N3 1.714(5) . ?
Si3 C18 1.885(6) . ?
Si3 C19 1.871(6) . ?
Si3 C20 1.864(7) . ?
Si4 N4 1.721(4) . ?
Si4 C23 1.865(7) . ?
Si4 C21 1.867(6) . ?
Si4 C22 1.891(7) . ?
N1 C1 1.350(6) . ?
N1 C11 1.475(7) . ?
N2 C1 1.330(7) . ?
N2 C8 1.490(6) . ?
C1 C2 1.493(8) . ?
C11 C12 1.505(8) . ?
C11 C13 1.512(11) . ?
C11 C14 1.505(9) . ?
C2 C3 1.389(9) . ?
C2 C7 1.394(8) . ?
C8 C9 1.537(8) . ?
C8 C10 1.538(8) . ?
C8 C00S 1.537(8) . ?
C3 C4 1.383(8) . ?
C4 C5 1.398(12) . ?
C5 C6 1.349(14) . ?
C7 C6 1.400(10) . ?

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
N3 Fe1 Si1 110.81(12) . . ?
N3 Fe1 N4 134.60(17) . . ?
N4 Fe1 Si1 114.57(12) . . ?
Cl1 Si1 Fe1 116.81(7) . . ?
Cl1 Si1 C1 106.53(14) . . ?
N1 Si1 Fe1 127.14(15) . . ?
N1 Si1 Cl1 101.16(15) . . ?
N1 Si1 C1 35.89(18) . . ?
N2 Si1 Fe1 127.63(13) . . ?
N2 Si1 Cl1 102.97(14) . . ?
N2 Si1 N1 71.10(19) . . ?
N2 Si1 C1 35.27(19) . . ?
C1 Si1 Fe1 136.64(14) . . ?
N4 Si5 C25 110.6(2) . . ?
N4 Si5 C26 114.2(3) . . ?
N4 Si5 C24 113.2(3) . . ?
C25 Si5 C26 105.2(3) . . ?
C24 Si5 C25 107.0(3) . . ?
C24 Si5 C26 106.0(3) . . ?
N3 Si2 C17 110.1(2) . . ?
N3 Si2 C16 112.8(3) . . ?
N3 Si2 C15 112.9(3) . . ?
C17 Si2 C15 107.7(3) . . ?
C16 Si2 C17 106.7(4) . . ?
C16 Si2 C15 106.3(4) . . ?
N3 Si3 C18 112.8(3) . . ?
N3 Si3 C19 113.2(3) . . ?
N3 Si3 C20 109.5(3) . . ?
C19 Si3 C18 107.2(3) . . ?
C20 Si3 C18 107.1(3) . . ?
C20 Si3 C19 106.8(3) . . ?
N4 Si4 C23 110.0(3) . . ?
N4 Si4 C21 110.6(3) . . ?
N4 Si4 C22 114.4(3) . . ?
C23 Si4 C21 108.0(4) . . ?
C23 Si4 C22 106.0(3) . . ?
C21 Si4 C22 107.7(3) . . ?
C1 N1 Si1 90.7(3) . . ?
C1 N1 C11 132.4(4) . . ?
C11 N1 Si1 136.9(3) . . ?
C1 N2 Si1 91.7(3) . . ?
C1 N2 C8 131.1(4) . . ?
C8 N2 Si1 137.1(4) . . ?
Si2 N3 Fe1 120.0(3) . . ?
Si3 N3 Fe1 115.1(2) . . ?
Si3 N3 Si2 124.8(2) . . ?
Si5 N4 Fe1 119.8(2) . . ?
Si5 N4 Si4 126.1(2) . . ?
Si4 N4 Fe1 113.7(2) . . ?
N1 C1 Si1 53.4(3) . . ?
N1 C1 C2 126.3(5) . . ?
N2 C1 Si1 53.0(2) . . ?
N2 C1 N1 106.3(4) . . ?
N2 C1 C2 127.4(5) . . ?
C2 C1 Si1 176.0(4) . . ?
N1 C11 C12 106.8(5) . . ?
N1 C11 C13 110.0(5) . . ?
N1 C11 C14 110.0(6) . . ?
C12 C11 C13 109.3(7) . . ?
C14 C11 C12 110.6(7) . . ?
C14 C11 C13 110.2(8) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C7 120.4(6) . . ?
C7 C2 C1 119.2(6) . . ?
N2 C8 C9 104.7(4) . . ?
N2 C8 C10 112.0(5) . . ?
N2 C8 C00S 108.6(4) . . ?
C9 C8 C10 109.2(4) . . ?
C00S C8 C9 109.8(6) . . ?
C00S C8 C10 112.3(5) . . ?
C4 C3 C2 120.0(6) . . ?
C3 C4 C5 119.3(8) . . ?
C6 C5 C4 120.7(7) . . ?
C2 C7 C6 118.3(7) . . ?
C5 C6 C7 121.2(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2019028'
loop_
_audit_author_name
_audit_author_address
'Na Yu'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 Cl4 N4 Si2, C7 H8'
_chemical_formula_sum            'C43 H56 Cl4 N4 Si2'
_chemical_formula_weight         826.89
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9514(9)
_cell_length_b                   19.3184(16)
_cell_length_c                   19.1714(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.199(2)
_cell_angle_gamma                90
_cell_volume                     4425.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9383
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      25.529
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            146405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6557
_reflns_number_total             9066
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     459
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0989
_refine_ls_restrained_S_all      1.134
_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)+(0.0512P)²+11.3538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2012
_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
 Si2-Cl3 \\sim Si2-Cl4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 1*[Sof(Si2)+Sof(Cl4)+Sof(Cl3)]+1*[Sof(Si2A)+Sof(Cl4A)+Sof(Cl3A)]+1*[Sof(Si2B)+
 Sof(Cl4B)+Sof(Cl3B)]=1 with esd of 0.0001
 1*[Sof(Cl1)]+1*[Sof(Cl1A)]+1*[Sof(Cl1B)]=1 with esd of 0.0001
 Sof(Si2)=Sof(Cl4)=Sof(Cl3)=FVAR(1)
 Sof(Si2A)=Sof(Cl4A)=Sof(Cl3A)=FVAR(5)
 Sof(Si2B)=Sof(Cl4B)=Sof(Cl3B)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C17(H17), C18(H18), C11(H11), C14(H14), C13(H13),
 C12(H12), C26(H26), C23(H23), C24(H24), C25(H25), C017(H017), C018(H018),
 C01B(H01B), C01C(H01C), C01E(H01E)
5.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C4(H4A,H4B,H4C), C30(H30A,H30B,H30C), C2(H2A,H2B,H2C), C32(H32A,H32B,H32C),
 C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C),
 C01I(H01A,H01D,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.44790(10) 0.36637(6) 0.65480(7) 0.0527(3) Uani 1 1 d . . . . .
N2 N 0.6751(3) 0.41330(17) 0.62312(17) 0.0341(8) Uani 1 1 d . U . . .
Si1 Si 0.60953(11) 0.34973(6) 0.69125(7) 0.0440(3) Uani 1 1 d . U . . .
N1 N 0.3156(3) 0.76383(17) 0.87495(18) 0.0363(8) Uani 1 1 d . U . . .
Cl1 Cl 0.69183(14) 0.26318(7) 0.65590(8) 0.0544(5) Uani 0.797(2) 1 d . . P A 1
Cl1A Cl 0.5512(15) 0.2995(7) 0.7693(8) 0.077(4) Uani 0.124(3) 1 d . U P A 2
Cl1B Cl 0.6021(17) 0.2699(9) 0.7493(10) 0.054(5) Uani 0.079(3) 1 d . U P A 3
N4 N 0.6804(3) 0.41918(17) 0.73439(17) 0.0313(7) Uani 1 1 d . U . . .
Si2 Si 0.3970(13) 0.8218(7) 0.8288(7) 0.0326(19) Uani 0.299(3) 1 d D U P B 1
Cl4 Cl 0.3359(19) 0.9077(12) 0.8705(14) 0.053(4) Uani 0.299(3) 1 d D U P B 1
Cl3 Cl 0.5573(3) 0.8085(2) 0.8323(2) 0.0434(11) Uani 0.299(3) 1 d D U P B 1
Si2A Si 0.3993(12) 0.8331(6) 0.8142(6) 0.042(2) Uani 0.367(3) 1 d . U P B 2
Cl4A Cl 0.3427(11) 0.9170(8) 0.8795(9) 0.0358(18) Uani 0.367(3) 1 d . U P B 2
Cl3A Cl 0.4983(3) 0.8774(2) 0.7512(2) 0.0535(11) Uani 0.367(3) 1 d . U P B 2
Si2B Si 0.3441(4) 0.8484(2) 0.8243(2) 0.0311(9) Uani 0.334(3) 1 d . U P B 3
Cl4B Cl 0.3748(5) 0.9195(3) 0.9106(3) 0.0559(15) Uani 0.334(3) 1 d . U P B 3
Cl3B Cl 0.5063(3) 0.8498(3) 0.7889(3) 0.0601(15) Uani 0.334(3) 1 d . U P B 3
C21 C 0.4017(3) 0.55704(18) 0.70524(19) 0.0242(8) Uani 1 1 d . U . . .
H21 H 0.342307 0.531101 0.684467 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3794(3) 0.60025(17) 0.76159(19) 0.0241(8) Uani 1 1 d . U . . .
C10 C 0.2148(3) 0.66702(18) 0.81216(18) 0.0240(8) Uani 1 1 d . U . . .
C5 C 0.2775(3) 0.73367(19) 0.8168(2) 0.0272(8) Uani 1 1 d . U . . .
C19 C 0.5974(3) 0.58838(18) 0.7079(2) 0.0262(8) Uani 1 1 d . U . . .
C28 C 0.7103(3) 0.4524(2) 0.6748(2) 0.0277(8) Uani 1 1 d . U . . .
C20 C 0.5083(3) 0.55092(18) 0.6788(2) 0.0262(8) Uani 1 1 d . U . . .
H20 H 0.520779 0.520948 0.640409 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4694(3) 0.63721(18) 0.7910(2) 0.0283(8) Uani 1 1 d . U . . .
H17 H 0.457526 0.666345 0.830081 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2630(3) 0.60518(18) 0.78776(19) 0.0250(8) Uani 1 1 d . U . . .
C27 C 0.7688(3) 0.5205(2) 0.67011(19) 0.0288(8) Uani 1 1 d . U . . .
C18 C 0.5753(3) 0.63192(19) 0.7640(2) 0.0305(9) Uani 1 1 d . U . . .
H18 H 0.634527 0.658547 0.784153 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1030(3) 0.6684(2) 0.8320(2) 0.0310(9) Uani 1 1 d . U . . .
H11 H 0.071374 0.710320 0.848265 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1955(3) 0.54616(19) 0.7863(2) 0.0307(9) Uani 1 1 d . U . . .
H14 H 0.226433 0.503458 0.771394 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7149(3) 0.5835(2) 0.68246(19) 0.0278(8) Uani 1 1 d . U . . .
C13 C 0.0850(3) 0.5483(2) 0.8058(2) 0.0358(9) Uani 1 1 d . U . . .
H13 H 0.041033 0.507329 0.803752 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0381(3) 0.6093(2) 0.8282(2) 0.0356(9) Uani 1 1 d . U . . .
H12 H -0.038296 0.610705 0.840972 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8821(3) 0.5201(3) 0.6525(2) 0.0413(10) Uani 1 1 d . U . . .
H26 H 0.919064 0.477263 0.644929 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7764(3) 0.6449(2) 0.6755(2) 0.0396(10) Uani 1 1 d . U . . .
H23 H 0.740835 0.688073 0.683495 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2755(4) 0.7741(2) 0.6881(2) 0.0369(9) Uani 1 1 d . U . . .
C33 C 0.7006(3) 0.4326(2) 0.8103(2) 0.0374(10) Uani 1 1 d . U . . .
C35 C 0.5876(4) 0.4461(3) 0.8440(2) 0.0459(11) Uani 1 1 d . U . . .
H35A H 0.598525 0.451434 0.894471 0.069 Uiso 1 1 calc R U . . .
H35B H 0.537317 0.406942 0.834488 0.069 Uiso 1 1 calc R U . . .
H35C H 0.554554 0.488457 0.824433 0.069 Uiso 1 1 calc R U . . .
C36 C 0.7777(4) 0.4941(2) 0.8250(2) 0.0435(11) Uani 1 1 d . U . . .
H36A H 0.793606 0.497345 0.875216 0.065 Uiso 1 1 calc R U . . .
H36B H 0.741178 0.536797 0.808806 0.065 Uiso 1 1 calc R U . . .
H36C H 0.847939 0.487762 0.800241 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8871(4) 0.6438(3) 0.6573(2) 0.0498(12) Uani 1 1 d . U . . .
H24 H 0.927042 0.685984 0.652583 0.060 Uiso 1 1 calc R U . . .
C1 C 0.3160(4) 0.7408(2) 0.9490(2) 0.0440(11) Uani 1 1 d . U . . .
C25 C 0.9403(4) 0.5815(3) 0.6460(2) 0.0505(12) Uani 1 1 d . U . . .
H25 H 1.016908 0.580879 0.633706 0.061 Uiso 1 1 calc R U . . .
C011 C 0.6402(4) 0.0863(3) 0.4857(2) 0.0516(12) Uani 1 1 d . U . . .
C29 C 0.6891(4) 0.4201(3) 0.5460(2) 0.0487(11) Uani 1 1 d . U . . .
C8 C 0.3780(4) 0.7546(2) 0.6467(2) 0.0486(12) Uani 1 1 d . U . . .
H8A H 0.359750 0.756824 0.596728 0.073 Uiso 1 1 calc R U . . .
H8B H 0.401265 0.707398 0.659061 0.073 Uiso 1 1 calc R U . . .
H8C H 0.439089 0.786847 0.657827 0.073 Uiso 1 1 calc R U . . .
C7 C 0.2366(4) 0.8473(2) 0.6692(3) 0.0553(13) Uani 1 1 d . U . . .
H7A H 0.214469 0.849004 0.619767 0.083 Uiso 1 1 calc R U . . .
H7B H 0.297870 0.880087 0.678171 0.083 Uiso 1 1 calc R U . . .
H7C H 0.172543 0.859826 0.697746 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3084(5) 0.6619(3) 0.9579(2) 0.0559(13) Uani 1 1 d . U . . .
H4A H 0.323212 0.649819 1.006858 0.084 Uiso 1 1 calc R U . . .
H4B H 0.363817 0.639458 0.928530 0.084 Uiso 1 1 calc R U . . .
H4C H 0.233199 0.646224 0.943978 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6753(4) 0.4940(3) 0.5200(2) 0.0533(13) Uani 1 1 d . U . . .
H30A H 0.676462 0.494493 0.468894 0.080 Uiso 1 1 calc R U . . .
H30B H 0.736670 0.522554 0.538675 0.080 Uiso 1 1 calc R U . . .
H30C H 0.603731 0.512565 0.535633 0.080 Uiso 1 1 calc R U . . .
C017 C 0.7081(4) 0.0328(3) 0.4641(3) 0.0534(12) Uani 1 1 d . U . . .
H017 H 0.676059 -0.004842 0.438825 0.064 Uiso 1 1 calc R U . . .
C018 C 0.8029(5) 0.1386(3) 0.5394(3) 0.0600(13) Uani 1 1 d . U . . .
H018 H 0.835545 0.174990 0.566221 0.072 Uiso 1 1 calc R U . . .
C2 C 0.2171(5) 0.7745(3) 0.9851(3) 0.0615(15) Uani 1 1 d . U . . .
H2A H 0.221271 0.764317 1.035145 0.092 Uiso 1 1 calc R U . . .
H2B H 0.146936 0.756155 0.965226 0.092 Uiso 1 1 calc R U . . .
H2C H 0.219625 0.824733 0.978020 0.092 Uiso 1 1 calc R U . . .
C32 C 0.5984(5) 0.3754(3) 0.5109(3) 0.0650(15) Uani 1 1 d . U . . .
H32A H 0.608784 0.375305 0.460293 0.097 Uiso 1 1 calc R U . . .
H32B H 0.524530 0.394371 0.521173 0.097 Uiso 1 1 calc R U . . .
H32C H 0.603906 0.327955 0.528656 0.097 Uiso 1 1 calc R U . . .
C01B C 0.6890(5) 0.1395(3) 0.5247(3) 0.0559(12) Uani 1 1 d . U . . .
H01B H 0.644125 0.176339 0.541308 0.067 Uiso 1 1 calc R U . . .
C01C C 0.8690(5) 0.0864(3) 0.5159(3) 0.0630(14) Uani 1 1 d . U . . .
H01C H 0.947337 0.087079 0.525476 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1808(5) 0.7239(3) 0.6700(3) 0.0653(16) Uani 1 1 d . U . . .
H9A H 0.159626 0.728715 0.620620 0.098 Uiso 1 1 calc R U . . .
H9B H 0.116012 0.734277 0.698777 0.098 Uiso 1 1 calc R U . . .
H9C H 0.205791 0.676367 0.679167 0.098 Uiso 1 1 calc R U . . .
C01E C 0.8224(5) 0.0332(3) 0.4787(3) 0.0598(13) Uani 1 1 d . U . . .
H01E H 0.868016 -0.003629 0.462837 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4266(5) 0.7655(3) 0.9831(3) 0.0671(16) Uani 1 1 d . U . . .
H3A H 0.430736 0.749821 1.031702 0.101 Uiso 1 1 calc R U . . .
H3B H 0.429915 0.816177 0.981722 0.101 Uiso 1 1 calc R U . . .
H3C H 0.489692 0.746285 0.957603 0.101 Uiso 1 1 calc R U . . .
N3 N 0.3068(3) 0.77424(15) 0.76401(17) 0.0303(7) Uani 1 1 d . U . . .
C34 C 0.7551(5) 0.3677(3) 0.8418(3) 0.0596(14) Uani 1 1 d . U . . .
H34A H 0.767957 0.374493 0.891999 0.089 Uiso 1 1 calc R U . . .
H34B H 0.826646 0.359083 0.819355 0.089 Uiso 1 1 calc R U . . .
H34C H 0.705453 0.327844 0.834255 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8053(5) 0.3917(4) 0.5278(3) 0.082(2) Uani 1 1 d . U . . .
H31A H 0.812289 0.389999 0.476983 0.123 Uiso 1 1 calc R U . . .
H31B H 0.814091 0.344993 0.547079 0.123 Uiso 1 1 calc R U . . .
H31C H 0.863374 0.422021 0.547743 0.123 Uiso 1 1 calc R U . . .
C01I C 0.5166(5) 0.0889(4) 0.4665(3) 0.0773(18) Uani 1 1 d . U . . .
H01A H 0.476678 0.114888 0.502114 0.116 Uiso 1 1 calc R U . . .
H01D H 0.486847 0.041650 0.463756 0.116 Uiso 1 1 calc R U . . .
H01F H 0.506308 0.111715 0.421157 0.116 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
Cl2 Si1 2.0656(17) . ?
N2 Si1 1.967(4) . ?
N2 C28 1.309(5) . ?
N2 C29 1.498(5) . ?
Si1 Cl1 2.0616(18) . ?
Si1 Cl1A 1.926(13) . ?
Si1 Cl1B 1.905(14) . ?
Si1 N4 1.781(3) . ?
Si1 C28 2.346(4) . ?
N1 Si2 1.738(13) . ?
N1 Si2A 2.049(12) . ?
N1 Si2B 1.934(6) . ?
N1 C5 1.330(5) . ?
N1 C1 1.488(6) . ?
N4 C28 1.366(5) . ?
N4 C33 1.493(5) . ?
Si2 Cl4 1.988(18) . ?
Si2 Cl3 1.933(15) . ?
Si2 C5 2.230(16) . ?
Si2 N3 1.868(17) . ?
Si2A Cl4A 2.166(15) . ?
Si2A Cl3A 1.910(11) . ?
Si2A C5 2.411(14) . ?
Si2A N3 1.844(15) . ?
Si2B Cl4B 2.176(7) . ?
Si2B Cl3B 2.068(6) . ?
Si2B C5 2.358(5) . ?
Si2B N3 1.889(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.396(5) . ?
C21 C20 1.386(5) . ?
C16 C17 1.401(5) . ?
C16 C15 1.491(5) . ?
C10 C5 1.492(5) . ?
C10 C15 1.410(5) . ?
C10 C11 1.397(5) . ?
C5 N3 1.332(5) . ?
C19 C20 1.394(5) . ?
C19 C18 1.395(5) . ?
C19 C22 1.499(5) . ?
C28 C27 1.493(5) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C15 C14 1.397(5) . ?
C27 C22 1.401(5) . ?
C27 C26 1.402(5) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(6) . ?
C22 C23 1.402(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.383(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(6) . ?
C6 C8 1.520(6) . ?
C6 C7 1.529(6) . ?
C6 C9 1.526(6) . ?
C6 N3 1.496(5) . ?
C33 C35 1.531(6) . ?
C33 C36 1.528(6) . ?
C33 C34 1.531(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.380(7) . ?
C1 C4 1.535(7) . ?
C1 C2 1.528(6) . ?
C1 C3 1.539(7) . ?
C25 H25 0.9500 . ?
C011 C017 1.383(7) . ?
C011 C01B 1.391(7) . ?
C011 C01I 1.516(7) . ?
C29 C30 1.519(7) . ?
C29 C32 1.531(7) . ?
C29 C31 1.540(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C017 H017 0.9500 . ?
C017 C01E 1.388(7) . ?
C018 H018 0.9500 . ?
C018 C01B 1.385(7) . ?
C018 C01C 1.363(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01E 1.364(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C01E H01E 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C01I H01A 0.9800 . ?
C01I H01D 0.9800 . ?
C01I H01F 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
C28 N2 Si1 89.1(2) . . ?
C28 N2 C29 130.9(4) . . ?
C29 N2 Si1 139.9(3) . . ?
Cl2 Si1 C28 107.59(10) . . ?
N2 Si1 Cl2 93.48(11) . . ?
N2 Si1 Cl1 95.09(12) . . ?
N2 Si1 C28 33.90(13) . . ?
Cl1 Si1 Cl2 117.66(8) . . ?
Cl1 Si1 C28 113.06(12) . . ?
Cl1A Si1 Cl2 89.4(5) . . ?
Cl1A Si1 N2 170.3(4) . . ?
Cl1A Si1 C28 136.5(4) . . ?
Cl1B Si1 Cl2 105.6(6) . . ?
Cl1B Si1 N2 156.5(8) . . ?
Cl1B Si1 C28 142.5(4) . . ?
N4 Si1 Cl2 118.18(13) . . ?
N4 Si1 N2 69.28(15) . . ?
N4 Si1 Cl1 122.55(14) . . ?
N4 Si1 Cl1A 101.2(4) . . ?
N4 Si1 Cl1B 111.5(5) . . ?
N4 Si1 C28 35.41(14) . . ?
C5 N1 Si2 92.3(6) . . ?
C5 N1 Si2A 88.4(4) . . ?
C5 N1 Si2B 90.6(3) . . ?
C5 N1 C1 131.5(4) . . ?
C1 N1 Si2 133.5(6) . . ?
C1 N1 Si2A 138.3(5) . . ?
C1 N1 Si2B 137.3(3) . . ?
C28 N4 Si1 95.5(3) . . ?
C28 N4 C33 134.0(3) . . ?
C33 N4 Si1 130.4(3) . . ?
N1 Si2 Cl4 96.8(10) . . ?
N1 Si2 Cl3 117.5(7) . . ?
N1 Si2 C5 36.6(3) . . ?
N1 Si2 N3 72.6(6) . . ?
Cl4 Si2 C5 116.1(10) . . ?
Cl3 Si2 Cl4 118.0(11) . . ?
Cl3 Si2 C5 122.3(6) . . ?
N3 Si2 Cl4 117.8(10) . . ?
N3 Si2 Cl3 121.0(7) . . ?
N3 Si2 C5 36.6(3) . . ?
N1 Si2A Cl4A 89.9(7) . . ?
N1 Si2A C5 33.5(2) . . ?
Cl4A Si2A C5 112.9(7) . . ?
Cl3A Si2A N1 165.5(7) . . ?
Cl3A Si2A Cl4A 103.6(7) . . ?
Cl3A Si2A C5 138.7(6) . . ?
N3 Si2A N1 66.3(4) . . ?
N3 Si2A Cl4A 124.9(8) . . ?
N3 Si2A Cl3A 108.6(6) . . ?
N3 Si2A C5 33.2(3) . . ?
N1 Si2B Cl4B 100.4(3) . . ?
N1 Si2B Cl3B 110.6(3) . . ?
N1 Si2B C5 34.34(15) . . ?
Cl4B Si2B C5 133.8(3) . . ?
Cl3B Si2B Cl4B 95.6(3) . . ?
Cl3B Si2B C5 108.0(3) . . ?
N3 Si2B N1 67.95(19) . . ?
N3 Si2B Cl4B 168.1(3) . . ?
N3 Si2B Cl3B 91.2(2) . . ?
N3 Si2B C5 34.35(15) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C16 121.8(3) . . ?
C21 C16 C17 117.3(3) . . ?
C21 C16 C15 119.6(3) . . ?
C17 C16 C15 123.1(3) . . ?
C15 C10 C5 122.8(3) . . ?
C11 C10 C5 116.8(3) . . ?
C11 C10 C15 120.4(3) . . ?
N1 C5 Si2 51.1(4) . . ?
N1 C5 Si2A 58.1(3) . . ?
N1 C5 Si2B 55.1(2) . . ?
N1 C5 C10 126.2(4) . . ?
N1 C5 N3 106.8(3) . . ?
C10 C5 Si2 170.0(4) . . ?
C10 C5 Si2A 171.6(4) . . ?
C10 C5 Si2B 169.5(3) . . ?
N3 C5 Si2 56.7(4) . . ?
N3 C5 Si2A 49.3(3) . . ?
N3 C5 Si2B 53.1(2) . . ?
N3 C5 C10 127.0(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C22 123.3(3) . . ?
C18 C19 C22 118.8(3) . . ?
N2 C28 Si1 57.0(2) . . ?
N2 C28 N4 106.0(3) . . ?
N2 C28 C27 127.4(3) . . ?
N4 C28 Si1 49.09(19) . . ?
N4 C28 C27 126.6(3) . . ?
C27 C28 Si1 174.5(3) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C10 C15 C16 123.8(3) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 C10 117.3(3) . . ?
C22 C27 C28 122.5(3) . . ?
C22 C27 C26 119.8(4) . . ?
C26 C27 C28 117.7(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
C27 C22 C19 123.2(3) . . ?
C27 C22 C23 118.3(4) . . ?
C23 C22 C19 118.3(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C8 C6 C7 110.6(4) . . ?
C8 C6 C9 109.0(4) . . ?
C9 C6 C7 108.3(4) . . ?
N3 C6 C8 108.7(3) . . ?
N3 C6 C7 107.3(4) . . ?
N3 C6 C9 113.0(3) . . ?
N4 C33 C35 108.3(3) . . ?
N4 C33 C36 113.5(3) . . ?
N4 C33 C34 107.5(4) . . ?
C35 C33 C34 110.2(4) . . ?
C36 C33 C35 109.0(4) . . ?
C36 C33 C34 108.4(4) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
N1 C1 C4 113.8(3) . . ?
N1 C1 C2 108.5(4) . . ?
N1 C1 C3 107.3(4) . . ?
C4 C1 C3 108.3(4) . . ?
C2 C1 C4 108.9(4) . . ?
C2 C1 C3 109.9(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C017 C011 C01B 118.1(5) . . ?
C017 C011 C01I 121.8(5) . . ?
C01B C011 C01I 120.1(6) . . ?
N2 C29 C30 113.1(4) . . ?
N2 C29 C32 106.9(4) . . ?
N2 C29 C31 108.2(4) . . ?
C30 C29 C32 108.3(4) . . ?
C30 C29 C31 110.7(5) . . ?
C32 C29 C31 109.4(5) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C011 C017 H017 119.5 . . ?
C011 C017 C01E 121.1(5) . . ?
C01E C017 H017 119.5 . . ?
C01B C018 H018 119.5 . . ?
C01C C018 H018 119.5 . . ?
C01C C018 C01B 121.1(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C011 C01B H01B 120.0 . . ?
C018 C01B C011 119.9(5) . . ?
C018 C01B H01B 120.0 . . ?
C018 C01C H01C 120.1 . . ?
C018 C01C C01E 119.8(5) . . ?
C01E C01C H01C 120.1 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C017 C01E H01E 120.0 . . ?
C01C C01E C017 119.9(6) . . ?
C01C C01E H01E 120.0 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 N3 Si2 86.7(4) . . ?
C5 N3 Si2A 97.5(4) . . ?
C5 N3 Si2B 92.5(3) . . ?
C5 N3 C6 132.4(3) . . ?
C6 N3 Si2 140.9(4) . . ?
C6 N3 Si2A 130.1(4) . . ?
C6 N3 Si2B 130.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C011 C01I H01A 109.5 . . ?
C011 C01I H01D 109.5 . . ?
C011 C01I H01F 109.5 . . ?
H01A C01I H01D 109.5 . . ?
H01A C01I H01F 109.5 . . ?
H01D C01I H01F 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
Cl2 Si1 N4 C28 -80.7(2) . . . . ?
Cl2 Si1 N4 C33 100.9(3) . . . . ?
N2 Si1 N4 C28 1.9(2) . . . . ?
N2 Si1 N4 C33 -176.5(4) . . . . ?
N2 C28 C27 C22 103.9(5) . . . . ?
N2 C28 C27 C26 -75.9(5) . . . . ?
Si1 N2 C28 N4 2.5(3) . . . . ?
Si1 N2 C28 C27 -176.1(3) . . . . ?
Si1 N2 C29 C30 141.2(4) . . . . ?
Si1 N2 C29 C32 22.0(6) . . . . ?
Si1 N2 C29 C31 -95.8(6) . . . . ?
Si1 N4 C28 N2 -2.8(3) . . . . ?
Si1 N4 C28 C27 175.8(3) . . . . ?
Si1 N4 C33 C35 -65.9(5) . . . . ?
Si1 N4 C33 C36 173.0(3) . . . . ?
Si1 N4 C33 C34 53.2(5) . . . . ?
N1 Si2 N3 C5 -8.5(4) . . . . ?
N1 Si2 N3 C6 172.9(5) . . . . ?
N1 Si2A N3 C5 -6.3(3) . . . . ?
N1 Si2A N3 C6 173.1(4) . . . . ?
N1 Si2B N3 C5 9.5(2) . . . . ?
N1 Si2B N3 C6 166.9(4) . . . . ?
N1 C5 N3 Si2 11.1(5) . . . . ?
N1 C5 N3 Si2A 9.4(5) . . . . ?
N1 C5 N3 Si2B -13.4(3) . . . . ?
N1 C5 N3 C6 -170.1(4) . . . . ?
Cl1 Si1 N4 C28 84.5(2) . . . . ?
Cl1 Si1 N4 C33 -93.9(4) . . . . ?
Cl1A Si1 N4 C28 -176.1(6) . . . . ?
Cl1A Si1 N4 C33 5.5(7) . . . . ?
Cl1B Si1 N4 C28 156.7(8) . . . . ?
Cl1B Si1 N4 C33 -21.7(9) . . . . ?
N4 C28 C27 C22 -74.4(5) . . . . ?
N4 C28 C27 C26 105.8(4) . . . . ?
Si2 N1 C5 C10 167.8(5) . . . . ?
Si2 N1 C5 N3 -11.9(5) . . . . ?
Si2 N1 C1 C4 -133.0(7) . . . . ?
Si2 N1 C1 C2 105.5(7) . . . . ?
Si2 N1 C1 C3 -13.3(8) . . . . ?
Si2 C5 N3 C6 178.8(6) . . . . ?
Cl4 Si2 N3 C5 -97.0(11) . . . . ?
Cl4 Si2 N3 C6 84.3(13) . . . . ?
Cl3 Si2 N3 C5 103.6(7) . . . . ?
Cl3 Si2 N3 C6 -75.1(10) . . . . ?
Si2A N1 C5 C10 171.4(5) . . . . ?
Si2A N1 C5 N3 -8.4(5) . . . . ?
Si2A N1 C1 C4 -136.3(6) . . . . ?
Si2A N1 C1 C2 102.2(7) . . . . ?
Si2A N1 C1 C3 -16.6(8) . . . . ?
Si2A C5 N3 C6 -179.5(6) . . . . ?
Cl4A Si2A N3 C5 -78.4(9) . . . . ?
Cl4A Si2A N3 C6 101.1(9) . . . . ?
Cl3A Si2A N3 C5 159.1(5) . . . . ?
Cl3A Si2A N3 C6 -21.4(9) . . . . ?
Si2B N1 C5 C10 -167.2(4) . . . . ?
Si2B N1 C5 N3 13.1(3) . . . . ?
Si2B N1 C1 C4 -168.6(4) . . . . ?
Si2B N1 C1 C2 70.0(6) . . . . ?
Si2B N1 C1 C3 -48.8(6) . . . . ?
Si2B C5 N3 C6 -156.7(5) . . . . ?
Cl4B Si2B N3 C5 -3.2(18) . . . . ?
Cl4B Si2B N3 C6 154.3(16) . . . . ?
Cl3B Si2B N3 C5 121.3(3) . . . . ?
Cl3B Si2B N3 C6 -81.2(4) . . . . ?
C21 C16 C17 C18 1.4(5) . . . . ?
C21 C16 C15 C10 -142.7(4) . . . . ?
C21 C16 C15 C14 35.1(5) . . . . ?
C16 C21 C20 C19 -0.2(5) . . . . ?
C16 C17 C18 C19 -1.8(6) . . . . ?
C16 C15 C14 C13 -176.1(4) . . . . ?
C10 C5 N3 Si2 -168.6(5) . . . . ?
C10 C5 N3 Si2A -170.3(5) . . . . ?
C10 C5 N3 Si2B 166.9(4) . . . . ?
C10 C5 N3 C6 10.2(6) . . . . ?
C10 C15 C14 C13 1.9(6) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C5 N1 Si2 Cl4 125.5(9) . . . . ?
C5 N1 Si2 Cl3 -108.0(8) . . . . ?
C5 N1 Si2 N3 8.5(4) . . . . ?
C5 N1 C1 C4 23.2(6) . . . . ?
C5 N1 C1 C2 -98.2(5) . . . . ?
C5 N1 C1 C3 143.0(4) . . . . ?
C5 Si2 N3 C6 -178.6(7) . . . . ?
C5 Si2A N3 C6 179.5(6) . . . . ?
C5 Si2B N3 C6 157.5(5) . . . . ?
C5 C10 C15 C16 -2.4(6) . . . . ?
C5 C10 C15 C14 179.7(3) . . . . ?
C5 C10 C11 C12 178.9(4) . . . . ?
C19 C22 C23 C24 175.2(4) . . . . ?
C28 N2 C29 C30 -41.5(6) . . . . ?
C28 N2 C29 C32 -160.6(4) . . . . ?
C28 N2 C29 C31 81.6(6) . . . . ?
C28 Si1 N4 C33 -178.4(5) . . . . ?
C28 N4 C33 C35 116.3(5) . . . . ?
C28 N4 C33 C36 -4.8(6) . . . . ?
C28 N4 C33 C34 -124.6(5) . . . . ?
C28 C27 C22 C19 6.0(6) . . . . ?
C28 C27 C22 C23 -178.8(4) . . . . ?
C28 C27 C26 C25 178.7(4) . . . . ?
C20 C21 C16 C17 -0.4(5) . . . . ?
C20 C21 C16 C15 179.7(3) . . . . ?
C20 C19 C18 C17 1.1(5) . . . . ?
C20 C19 C22 C27 -47.9(5) . . . . ?
C20 C19 C22 C23 136.9(4) . . . . ?
C17 C16 C15 C10 37.4(5) . . . . ?
C17 C16 C15 C14 -144.8(4) . . . . ?
C15 C16 C17 C18 -178.7(3) . . . . ?
C15 C10 C5 N1 -106.6(5) . . . . ?
C15 C10 C5 Si2 -36(3) . . . . ?
C15 C10 C5 Si2B 160.1(15) . . . . ?
C15 C10 C5 N3 73.0(5) . . . . ?
C15 C10 C11 C12 0.1(6) . . . . ?
C15 C14 C13 C12 -0.6(6) . . . . ?
C27 C22 C23 C24 -0.3(6) . . . . ?
C27 C26 C25 C24 0.4(7) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C18 C19 C22 C27 131.5(4) . . . . ?
C18 C19 C22 C23 -43.7(5) . . . . ?
C11 C10 C5 N1 74.7(5) . . . . ?
C11 C10 C5 Si2 145(2) . . . . ?
C11 C10 C5 Si2B -18.5(18) . . . . ?
C11 C10 C5 N3 -105.6(4) . . . . ?
C11 C10 C15 C16 176.2(3) . . . . ?
C11 C10 C15 C14 -1.6(5) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
C22 C19 C20 C21 179.2(3) . . . . ?
C22 C19 C18 C17 -178.3(3) . . . . ?
C22 C27 C26 C25 -1.1(6) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C26 C27 C22 C19 -174.2(4) . . . . ?
C26 C27 C22 C23 1.1(6) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C33 N4 C28 N2 175.5(4) . . . . ?
C33 N4 C28 Si1 178.3(5) . . . . ?
C33 N4 C28 C27 -5.9(6) . . . . ?
C1 N1 Si2 Cl4 -72.0(11) . . . . ?
C1 N1 Si2 Cl3 54.4(11) . . . . ?
C1 N1 Si2 C5 162.4(7) . . . . ?
C1 N1 Si2 N3 170.9(4) . . . . ?
C1 N1 C5 Si2 -163.0(7) . . . . ?
C1 N1 C5 Si2A -166.5(6) . . . . ?
C1 N1 C5 Si2B 172.0(5) . . . . ?
C1 N1 C5 C10 4.8(7) . . . . ?
C1 N1 C5 N3 -174.9(4) . . . . ?
C011 C017 C01E C01C 1.1(8) . . . . ?
C29 N2 C28 Si1 -178.3(5) . . . . ?
C29 N2 C28 N4 -175.8(4) . . . . ?
C29 N2 C28 C27 5.6(6) . . . . ?
C8 C6 N3 Si2 66.3(8) . . . . ?
C8 C6 N3 Si2A 68.8(7) . . . . ?
C8 C6 N3 Si2B 99.4(4) . . . . ?
C8 C6 N3 C5 -111.9(5) . . . . ?
C7 C6 N3 Si2 -53.3(8) . . . . ?
C7 C6 N3 Si2A -50.7(7) . . . . ?
C7 C6 N3 Si2B -20.2(5) . . . . ?
C7 C6 N3 C5 128.6(4) . . . . ?
C017 C011 C01B C018 1.6(7) . . . . ?
C018 C01C C01E C017 0.8(8) . . . . ?
C01B C011 C017 C01E -2.3(7) . . . . ?
C01B C018 C01C C01E -1.5(9) . . . . ?
C01C C018 C01B C011 0.2(8) . . . . ?
C9 C6 N3 Si2 -172.6(7) . . . . ?
C9 C6 N3 Si2A -170.1(6) . . . . ?
C9 C6 N3 Si2B -139.5(4) . . . . ?
C9 C6 N3 C5 9.3(6) . . . . ?
C01I C011 C017 C01E 176.3(5) . . . . ?
C01I C011 C01B C018 -177.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A
_database_code_depnum_ccdc_archive 'CCDC 2019027'
loop_
_audit_author_name
_audit_author_address
'Na Yu'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 N4'
_chemical_formula_sum            'C36 H52 N4'
_chemical_formula_weight         540.81
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7897(4)
_cell_length_b                   27.7273(18)
_cell_length_c                   7.9686(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.039(2)
_cell_angle_gamma                90
_cell_volume                     1669.71(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0724 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.9286. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            30553
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2631
_reflns_number_total             3278
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.044
_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)+(0.0625P)²+0.8322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1361
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C5(H5), C6(H6), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.69852(17) 0.63395(5) 0.37275(16) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.43886(18) 0.66476(5) 0.41607(17) 0.0268(3) Uani 1 1 d . . . . .
H2 H 0.359780 0.681148 0.339713 0.032 Uiso 1 1 d R . . . .
C1 C 0.56130(19) 0.45435(5) 0.47547(18) 0.0225(3) Uani 1 1 d . . . . .
H1 H 0.603326 0.423096 0.457249 0.027 Uiso 1 1 calc R . . . .
C2 C 0.4906(2) 0.48355(5) 0.33483(19) 0.0228(3) Uani 1 1 d . . . . .
H2A H 0.484349 0.471911 0.221368 0.027 Uiso 1 1 calc R . . . .
C3 C 0.42846(19) 0.52975(5) 0.35655(18) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.35215(19) 0.56009(5) 0.20187(18) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.2305(2) 0.53906(6) 0.06333(19) 0.0258(3) Uani 1 1 d . . . . .
H5 H 0.196505 0.506425 0.072116 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1580(2) 0.56458(6) -0.0867(2) 0.0319(4) Uani 1 1 d . . . . .
H6 H 0.075900 0.549474 -0.179618 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2058(2) 0.61210(6) -0.1002(2) 0.0319(4) Uani 1 1 d . . . . .
H7 H 0.156182 0.629879 -0.202336 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3263(2) 0.63386(6) 0.0354(2) 0.0257(3) Uani 1 1 d . . . . .
H8 H 0.358201 0.666625 0.025515 0.031 Uiso 1 1 calc R . . . .
C9 C 0.40163(18) 0.60833(5) 0.18641(18) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.5303(2) 0.63490(5) 0.32861(19) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.8188(2) 0.60598(6) 0.2941(2) 0.0266(4) Uani 1 1 d . . . . .
C12 C 0.9584(3) 0.64217(7) 0.2701(3) 0.0499(5) Uani 1 1 d . . . . .
H12A H 0.903355 0.666315 0.183998 0.075 Uiso 1 1 calc GR . . . .
H12B H 1.051757 0.625269 0.230472 0.075 Uiso 1 1 calc GR . . . .
H12C H 1.009643 0.658173 0.380578 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.9059(3) 0.56818(8) 0.4272(3) 0.0484(5) Uani 1 1 d . . . . .
H13A H 0.960308 0.584125 0.536977 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.996993 0.550938 0.385091 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.816219 0.545236 0.444928 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.7450(2) 0.58128(7) 0.1208(2) 0.0360(4) Uani 1 1 d . . . . .
H14A H 0.664703 0.555284 0.135544 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.842595 0.567821 0.077885 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.680210 0.604864 0.037465 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.5162(3) 0.69748(6) 0.5604(2) 0.0333(4) Uani 1 1 d . . . . .
C16 C 0.6249(3) 0.66901(7) 0.7140(2) 0.0454(5) Uani 1 1 d . . . . .
H16A H 0.549632 0.644639 0.749420 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.670882 0.691033 0.810589 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.723810 0.653096 0.680353 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.6281(3) 0.73655(7) 0.5033(3) 0.0537(6) Uani 1 1 d . . . . .
H17A H 0.728774 0.721596 0.469775 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.671498 0.759031 0.599075 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.555665 0.754096 0.404362 0.081 Uiso 1 1 calc GR . . . .
C18 C 0.3578(3) 0.72074(7) 0.6116(3) 0.0477(5) Uani 1 1 d . . . . .
H18A H 0.287527 0.738944 0.513276 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.400369 0.742601 0.709501 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.284208 0.695537 0.644816 0.072 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C10 1.272(2) . ?
N1 C11 1.469(2) . ?
N2 C10 1.3852(19) . ?
N2 C15 1.474(2) . ?
C1 C2 1.384(2) . ?
C1 C3 1.393(2) 3_666 ?
C2 C3 1.395(2) . ?
C3 C4 1.491(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.406(2) . ?
C5 C6 1.386(2) . ?
C6 C7 1.381(2) . ?
C7 C8 1.386(2) . ?
C8 C9 1.397(2) . ?
C9 C10 1.510(2) . ?
C11 C12 1.525(2) . ?
C11 C13 1.528(2) . ?
C11 C14 1.523(2) . ?
C15 C16 1.528(3) . ?
C15 C17 1.527(2) . ?
C15 C18 1.533(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C11 127.88(13) . . ?
C10 N2 C15 126.71(14) . . ?
C2 C1 C3 120.79(14) . 3_666 ?
C1 C2 C3 121.23(13) . . ?
C1 C3 C2 117.96(13) 3_666 . ?
C1 C3 C4 122.29(13) 3_666 . ?
C2 C3 C4 119.74(13) . . ?
C5 C4 C3 118.42(13) . . ?
C5 C4 C9 118.43(13) . . ?
C9 C4 C3 123.11(13) . . ?
C6 C5 C4 121.68(14) . . ?
C7 C6 C5 119.54(15) . . ?
C6 C7 C8 119.97(15) . . ?
C7 C8 C9 120.96(14) . . ?
C4 C9 C10 123.00(13) . . ?
C8 C9 C4 119.41(13) . . ?
C8 C9 C10 117.57(13) . . ?
N1 C10 N2 119.61(14) . . ?
N1 C10 C9 130.46(13) . . ?
N2 C10 C9 109.92(13) . . ?
N1 C11 C12 104.71(13) . . ?
N1 C11 C13 106.71(13) . . ?
N1 C11 C14 118.99(13) . . ?
C12 C11 C13 109.16(15) . . ?
C14 C11 C12 107.82(15) . . ?
C14 C11 C13 109.11(15) . . ?
N2 C15 C16 110.43(13) . . ?
N2 C15 C17 111.04(14) . . ?
N2 C15 C18 105.28(15) . . ?
C16 C15 C18 109.23(15) . . ?
C17 C15 C16 111.10(17) . . ?
C17 C15 C18 109.58(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1984167'
loop_
_audit_author_name
_audit_author_address
'Jeremy Krogman'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H82 Cl4 Mn2 N6 Si6'
_chemical_formula_sum            'C42 H82 Cl4 Mn2 N6 Si6'
_chemical_formula_weight         1091.35
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.052(3)
_cell_length_b                   13.466(2)
_cell_length_c                   16.318(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.756(6)
_cell_angle_gamma                90
_cell_volume                     2956.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.724
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0774 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.3659. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19446
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3395
_reflns_number_total             5774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0919P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1937
_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
 C131-C133 \\sim C131-C132 \\sim C133-C132 \\sim C14-C13 \\sim C14-C15 \\sim
C13-C15
 with sigma of 0.04
 C12-N2 \\sim C12-C131 \\sim C12-C133 \\sim C12-C132 \\sim C12-C14 \\sim
C12-C13 \\sim C12-C15
 with sigma of 0.02
3. Others
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C13)=Sof(H13J)=Sof(H13K)=Sof(H13L)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(C131)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C133)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C132)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C6(H6), C5(H5), C4(H4)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C10(H10A,H10B,
 H10C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C11(H11A,
 H11B,H11C), C18(H18A,H18B,H18C), C131(H13A,H13B,H13C), C133(H13D,H13E,H13F),
 C132(H13G,H13H,H13I), C14(H14A,H14B,H14C), C13(H13J,H13K,H13L), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.54597(7) 0.57610(5) 0.43054(5) 0.0346(2) Uani 1 1 d . . . . .
Cl1 Cl 0.38587(9) 0.48610(9) 0.41827(7) 0.0303(3) Uani 1 1 d . . . . .
Si1 Si 0.60808(13) 0.46039(11) 0.32589(9) 0.0379(4) Uani 1 1 d . . . . .
Si3 Si 0.48022(13) 0.79084(11) 0.33976(9) 0.0387(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73578(13) 0.50332(12) 0.29428(10) 0.0574(4) Uani 1 1 d . . . . .
Si2 Si 0.67840(13) 0.76960(11) 0.47226(9) 0.0386(4) Uani 1 1 d . . . . .
N3 N 0.5664(4) 0.7207(3) 0.4126(2) 0.0364(10) Uani 1 1 d . . . . .
N2 N 0.6176(4) 0.3256(3) 0.3283(3) 0.0401(11) Uani 1 1 d D . . . .
N1 N 0.5272(4) 0.4095(3) 0.2249(3) 0.0371(11) Uani 1 1 d . . . . .
C1 C 0.5497(4) 0.3161(4) 0.2525(3) 0.0368(12) Uani 1 1 d . . . . .
C2 C 0.5071(4) 0.2240(4) 0.2081(3) 0.0379(12) Uani 1 1 d . . . . .
C12 C 0.6791(4) 0.2503(4) 0.3893(3) 0.0443(14) Uani 1 1 d D . . . .
C16 C 0.7772(5) 0.6728(4) 0.5008(4) 0.0490(15) Uani 1 1 d . . . . .
H16A H 0.761725 0.625032 0.540381 0.074 Uiso 1 1 calc GR . . . .
H16B H 0.841383 0.704291 0.528142 0.074 Uiso 1 1 calc GR . . . .
H16C H 0.780430 0.638276 0.448794 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.3571(5) 0.7253(4) 0.3061(4) 0.0496(15) Uani 1 1 d . . . . .
H21A H 0.364809 0.661036 0.280679 0.074 Uiso 1 1 calc GR . . . .
H21B H 0.309034 0.765938 0.263945 0.074 Uiso 1 1 calc GR . . . .
H21C H 0.333089 0.714881 0.356225 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.4497(4) 0.4497(4) 0.1503(3) 0.0409(13) Uani 1 1 d . . . . .
C20 C 0.5173(5) 0.8170(4) 0.2403(3) 0.0498(15) Uani 1 1 d . . . . .
H20A H 0.568058 0.869213 0.252037 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.459000 0.839117 0.194731 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.544163 0.756503 0.222059 0.075 Uiso 1 1 calc GR . . . .
C3 C 0.4208(5) 0.1821(4) 0.2190(4) 0.0448(14) Uani 1 1 d . . . . .
H3 H 0.388680 0.211665 0.256793 0.054 Uiso 1 1 calc R . . . .
C10 C 0.4732(5) 0.5606(4) 0.1493(4) 0.0508(16) Uani 1 1 d . . . . .
H10A H 0.470446 0.591008 0.203160 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.424234 0.592598 0.101333 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.539835 0.569323 0.142774 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.6685(5) 0.8219(5) 0.5756(4) 0.0580(17) Uani 1 1 d . . . . .
H17A H 0.616730 0.873133 0.563903 0.087 Uiso 1 1 calc GR . . . .
H17B H 0.732260 0.851282 0.607325 0.087 Uiso 1 1 calc GR . . . .
H17C H 0.651171 0.768773 0.609793 0.087 Uiso 1 1 calc GR . . . .
C9 C 0.4561(5) 0.4020(4) 0.0672(3) 0.0528(17) Uani 1 1 d . . . . .
H9A H 0.523887 0.408933 0.062794 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.409501 0.435118 0.018448 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.439101 0.331439 0.067047 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.5543(5) 0.1805(4) 0.1523(4) 0.0493(15) Uani 1 1 d . . . . .
H7 H 0.612588 0.209469 0.144388 0.059 Uiso 1 1 calc R . . . .
C19 C 0.4549(6) 0.9142(4) 0.3830(4) 0.0553(17) Uani 1 1 d . . . . .
H19A H 0.427796 0.903672 0.431324 0.083 Uiso 1 1 calc GR . . . .
H19B H 0.406701 0.951288 0.337933 0.083 Uiso 1 1 calc GR . . . .
H19C H 0.516874 0.952126 0.402218 0.083 Uiso 1 1 calc GR . . . .
C6 C 0.5145(5) 0.0935(5) 0.1082(4) 0.0557(17) Uani 1 1 d . . . . .
H6 H 0.546872 0.062540 0.071289 0.067 Uiso 1 1 calc R . . . .
C5 C 0.4286(5) 0.0529(4) 0.1185(4) 0.0557(17) Uani 1 1 d . . . . .
H5 H 0.400892 -0.005118 0.087570 0.067 Uiso 1 1 calc R . . . .
C11 C 0.3475(5) 0.4347(5) 0.1622(4) 0.0546(16) Uani 1 1 d . . . . .
H11A H 0.333596 0.363528 0.163365 0.082 Uiso 1 1 calc GR . . . .
H11B H 0.297312 0.465931 0.114594 0.082 Uiso 1 1 calc GR . . . .
H11C H 0.345472 0.465140 0.216218 0.082 Uiso 1 1 calc GR . . . .
C4 C 0.3826(5) 0.0971(4) 0.1741(4) 0.0559(17) Uani 1 1 d . . . . .
H4 H 0.323843 0.068234 0.181447 0.067 Uiso 1 1 calc R . . . .
C18 C 0.7280(5) 0.8704(5) 0.4158(4) 0.0618(18) Uani 1 1 d . . . . .
H18A H 0.741281 0.842930 0.364569 0.093 Uiso 1 1 calc GR . . . .
H18B H 0.789663 0.897011 0.454261 0.093 Uiso 1 1 calc GR . . . .
H18C H 0.678735 0.923782 0.399100 0.093 Uiso 1 1 calc GR . . . .
C131 C 0.7190(17) 0.3011(14) 0.4748(9) 0.069(6) Uani 0.65(3) 1 d D . P A 1
H13A H 0.724465 0.372647 0.465949 0.103 Uiso 0.65(3) 1 calc GR . P A 1
H13B H 0.784686 0.274203 0.504396 0.103 Uiso 0.65(3) 1 calc GR . P A 1
H13C H 0.673650 0.289598 0.509591 0.103 Uiso 0.65(3) 1 calc GR . P A 1
C133 C 0.7655(14) 0.2232(18) 0.3524(10) 0.077(6) Uani 0.65(3) 1 d D . P A 1
H13D H 0.738574 0.195427 0.294858 0.116 Uiso 0.65(3) 1 calc GR . P A 1
H13E H 0.808563 0.174011 0.389530 0.116 Uiso 0.65(3) 1 calc GR . P A 1
H13F H 0.804139 0.282998 0.349506 0.116 Uiso 0.65(3) 1 calc GR . P A 1
C132 C 0.6212(14) 0.1549(13) 0.3954(16) 0.103(8) Uani 0.65(3) 1 d D . P A 1
H13G H 0.556469 0.172426 0.402810 0.155 Uiso 0.65(3) 1 calc GR . P A 1
H13H H 0.658952 0.115408 0.444455 0.155 Uiso 0.65(3) 1 calc GR . P A 1
H13I H 0.611177 0.116044 0.342786 0.155 Uiso 0.65(3) 1 calc GR . P A 1
C14 C 0.6066(14) 0.200(2) 0.4316(15) 0.054(7) Uani 0.35(3) 1 d D . P A 2
H14A H 0.575070 0.251194 0.458012 0.081 Uiso 0.35(3) 1 calc GR . P A 2
H14B H 0.643182 0.153778 0.475653 0.081 Uiso 0.35(3) 1 calc GR . P A 2
H14C H 0.555479 0.164315 0.388213 0.081 Uiso 0.35(3) 1 calc GR . P A 2
C13 C 0.755(2) 0.313(2) 0.4551(17) 0.052(7) Uani 0.35(3) 1 d D . P A 2
H13J H 0.804602 0.338532 0.429351 0.078 Uiso 0.35(3) 1 calc GR . P A 2
H13K H 0.787161 0.271466 0.504694 0.078 Uiso 0.35(3) 1 calc GR . P A 2
H13L H 0.720537 0.368264 0.473369 0.078 Uiso 0.35(3) 1 calc GR . P A 2
C15 C 0.7322(19) 0.1747(18) 0.3500(14) 0.050(7) Uani 0.35(3) 1 d D . P A 2
H15A H 0.685299 0.122945 0.321502 0.075 Uiso 0.35(3) 1 calc GR . P A 2
H15B H 0.786466 0.144686 0.394959 0.075 Uiso 0.35(3) 1 calc GR . P A 2
H15C H 0.759411 0.207486 0.308029 0.075 Uiso 0.35(3) 1 calc GR . 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
Mn1 Cl1 2.5121(15) . ?
Mn1 Cl1 2.5186(13) 3_666 ?
Mn1 Si1 2.6392(17) . ?
Mn1 N3 2.002(4) . ?
Si1 Cl2 2.087(2) . ?
Si1 N2 1.820(4) . ?
Si1 N1 1.843(4) . ?
Si1 C1 2.305(5) . ?
Si3 N3 1.715(4) . ?
Si3 C21 1.878(6) . ?
Si3 C20 1.876(6) . ?
Si3 C19 1.879(6) . ?
Si2 N3 1.725(5) . ?
Si2 C16 1.863(6) . ?
Si2 C17 1.870(6) . ?
Si2 C18 1.884(6) . ?
N2 C1 1.333(7) . ?
N2 C12 1.506(6) . ?
N1 C1 1.341(6) . ?
N1 C8 1.483(7) . ?
C1 C2 1.474(7) . ?
C2 C3 1.395(8) . ?
C2 C7 1.400(8) . ?
C12 C131 1.510(10) . ?
C12 C133 1.546(11) . ?
C12 C132 1.540(10) . ?
C12 C14 1.541(12) . ?
C12 C13 1.526(13) . ?
C12 C15 1.510(12) . ?
C8 C10 1.531(8) . ?
C8 C9 1.526(7) . ?
C8 C11 1.517(9) . ?
C3 C4 1.382(8) . ?
C7 C6 1.403(8) . ?
C6 C5 1.379(9) . ?
C5 C4 1.392(9) . ?

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
Cl1 Mn1 Cl1 89.80(5) . 3_666 ?
Cl1 Mn1 Si1 96.85(5) . . ?
Cl1 Mn1 Si1 109.52(5) 3_666 . ?
N3 Mn1 Cl1 128.36(15) . . ?
N3 Mn1 Cl1 115.90(12) . 3_666 ?
N3 Mn1 Si1 113.03(13) . . ?
Mn1 Cl1 Mn1 90.20(5) . 3_666 ?
Cl2 Si1 Mn1 117.69(8) . . ?
Cl2 Si1 C1 107.92(16) . . ?
N2 Si1 Mn1 127.65(15) . . ?
N2 Si1 Cl2 102.63(17) . . ?
N2 Si1 N1 70.78(19) . . ?
N2 Si1 C1 35.29(19) . . ?
N1 Si1 Mn1 124.37(17) . . ?
N1 Si1 Cl2 103.56(16) . . ?
N1 Si1 C1 35.57(18) . . ?
C1 Si1 Mn1 134.35(16) . . ?
N3 Si3 C21 110.5(2) . . ?
N3 Si3 C20 112.7(3) . . ?
N3 Si3 C19 113.6(3) . . ?
C21 Si3 C19 105.5(3) . . ?
C20 Si3 C21 107.3(3) . . ?
C20 Si3 C19 106.8(3) . . ?
N3 Si2 C16 111.5(3) . . ?
N3 Si2 C17 111.1(3) . . ?
N3 Si2 C18 113.9(3) . . ?
C16 Si2 C17 106.4(3) . . ?
C16 Si2 C18 105.8(3) . . ?
C17 Si2 C18 107.7(3) . . ?
Si3 N3 Mn1 122.3(3) . . ?
Si3 N3 Si2 121.9(2) . . ?
Si2 N3 Mn1 115.8(2) . . ?
C1 N2 Si1 92.7(3) . . ?
C1 N2 C12 132.0(4) . . ?
C12 N2 Si1 135.3(3) . . ?
C1 N1 Si1 91.4(3) . . ?
C1 N1 C8 131.6(5) . . ?
C8 N1 Si1 135.7(3) . . ?
N2 C1 Si1 52.0(3) . . ?
N2 C1 N1 105.0(4) . . ?
N2 C1 C2 128.1(5) . . ?
N1 C1 Si1 53.1(3) . . ?
N1 C1 C2 126.9(5) . . ?
C2 C1 Si1 176.3(4) . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 C7 120.4(5) . . ?
C7 C2 C1 118.1(5) . . ?
N2 C12 C131 107.1(8) . . ?
N2 C12 C133 105.5(7) . . ?
N2 C12 C132 113.0(7) . . ?
N2 C12 C14 105.2(9) . . ?
N2 C12 C13 104.1(13) . . ?
N2 C12 C15 115.7(10) . . ?
C131 C12 C133 110.0(9) . . ?
C131 C12 C132 112.4(9) . . ?
C132 C12 C133 108.5(9) . . ?
C13 C12 C14 109.9(11) . . ?
C15 C12 C14 111.6(10) . . ?
C15 C12 C13 110.0(13) . . ?
N1 C8 C10 104.8(4) . . ?
N1 C8 C9 111.0(5) . . ?
N1 C8 C11 110.2(4) . . ?
C9 C8 C10 109.4(4) . . ?
C11 C8 C10 110.2(5) . . ?
C11 C8 C9 111.0(5) . . ?
C4 C3 C2 119.1(6) . . ?
C2 C7 C6 119.3(6) . . ?
C5 C6 C7 120.2(6) . . ?
C6 C5 C4 119.8(6) . . ?
C3 C4 C5 121.2(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.019 0.275 0.444 12.7 0.3 ?
2 0.019 0.725 0.556 12.7 0.3 ?
3 0.481 0.225 0.944 12.7 0.3 ?
4 0.519 0.775 0.056 12.7 0.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl Ether'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1984169'
loop_
_audit_author_name
_audit_author_address
'Jeremy Krogman'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H82 Cl4 Co2 N6 Si6'
_chemical_formula_sum            'C42 H82 Cl4 Co2 N6 Si6'
_chemical_formula_weight         1099.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9455(12)
_cell_length_b                   14.6642(16)
_cell_length_c                   18.3130(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.479(3)
_cell_angle_gamma                90
_cell_volume                     2890.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.41
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.9298.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66630
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4178
_reflns_number_total             5657
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.108
_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)+(0.0602P)²+8.5208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1489
_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:
 C3(H3), C7(H7), C6(H6), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C9(H9A,H9B,
 H9C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C20(H20A,
 H20B,H20C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64423(5) 0.53194(4) 0.54418(3) 0.02236(16) Uani 1 1 d . . . . .
Cl1 Cl 0.80224(9) 0.43092(7) 0.57964(5) 0.0229(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54135(9) 0.52499(7) 0.41934(5) 0.0217(2) Uani 1 1 d . . . . .
Si1 Si 0.70583(11) 0.67674(8) 0.60410(6) 0.0213(3) Uani 1 1 d . . . . .
Si3 Si 0.93370(11) 0.69811(9) 0.53692(7) 0.0277(3) Uani 1 1 d . . . . .
Si2 Si 0.87899(12) 0.84331(9) 0.64578(8) 0.0335(3) Uani 1 1 d . . . . .
N1 N 0.5717(3) 0.7462(2) 0.61688(18) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.6805(3) 0.6640(2) 0.70115(19) 0.0237(8) Uani 1 1 d . . . . .
N3 N 0.8331(3) 0.7422(2) 0.5952(2) 0.0265(8) Uani 1 1 d . . . . .
C1 C 0.5712(4) 0.7079(3) 0.6840(2) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.4708(4) 0.7095(3) 0.7282(2) 0.0251(9) Uani 1 1 d . . . . .
C8 C 0.7332(4) 0.6061(3) 0.7658(2) 0.0280(10) Uani 1 1 d . . . . .
C12 C 0.4738(4) 0.7969(3) 0.5659(2) 0.0287(10) Uani 1 1 d . . . . .
C3 C 0.4603(4) 0.7820(3) 0.7762(2) 0.0284(10) Uani 1 1 d . . . . .
H3 H 0.515845 0.832157 0.779147 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3881(4) 0.6366(3) 0.7239(2) 0.0312(10) Uani 1 1 d . . . . .
H7 H 0.394253 0.587372 0.691009 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2967(5) 0.6355(4) 0.7676(3) 0.0347(11) Uani 1 1 d . . . . .
H6 H 0.240611 0.585628 0.764670 0.042 Uiso 1 1 calc R . . . .
C21 C 0.8458(4) 0.6340(3) 0.4566(2) 0.0331(11) Uani 1 1 d . . . . .
H21A H 0.827548 0.572450 0.472604 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.895659 0.629859 0.417390 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.767752 0.665775 0.437520 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.3690(5) 0.7806(3) 0.8195(2) 0.0332(11) Uani 1 1 d . . . . .
H4 H 0.362089 0.829899 0.852193 0.040 Uiso 1 1 calc R . . . .
C10 C 0.6801(5) 0.5095(3) 0.7556(3) 0.0336(11) Uani 1 1 d . . . . .
H10A H 0.590097 0.511481 0.753894 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.718966 0.471184 0.797212 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.697062 0.483857 0.708994 0.050 Uiso 1 1 calc GR . . . .
C19 C 1.0534(4) 0.6222(4) 0.5913(3) 0.0369(11) Uani 1 1 d . . . . .
H19A H 1.098067 0.655430 0.634445 0.055 Uiso 1 1 calc GR . . . .
H19B H 1.112233 0.602814 0.559879 0.055 Uiso 1 1 calc GR . . . .
H19C H 1.012955 0.568539 0.608069 0.055 Uiso 1 1 calc GR . . . .
C5 C 0.2877(4) 0.7077(4) 0.8155(2) 0.0350(11) Uani 1 1 d . . . . .
H5 H 0.225506 0.706970 0.845537 0.042 Uiso 1 1 calc R . . . .
C9 C 0.8724(4) 0.6033(4) 0.7674(3) 0.0390(12) Uani 1 1 d . . . . .
H9A H 0.888548 0.577641 0.720666 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.912148 0.565069 0.808922 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.906253 0.665200 0.773703 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.7069(5) 0.6456(4) 0.8390(3) 0.0413(13) Uani 1 1 d . . . . .
H11A H 0.736546 0.708692 0.844375 0.062 Uiso 1 1 calc GR . . . .
H11B H 0.750049 0.609061 0.880609 0.062 Uiso 1 1 calc GR . . . .
H11C H 0.617285 0.644144 0.838628 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.7941(5) 0.8658(4) 0.7239(3) 0.0459(13) Uani 1 1 d . . . . .
H16A H 0.706701 0.879035 0.703693 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.831659 0.918180 0.752782 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.799428 0.811974 0.755998 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.5231(5) 0.8107(4) 0.4948(3) 0.0457(14) Uani 1 1 d . . . . .
H13A H 0.605472 0.839100 0.506137 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.466454 0.850446 0.461385 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.529402 0.751629 0.470814 0.068 Uiso 1 1 calc GR . . . .
C20 C 1.0113(5) 0.7928(4) 0.4932(3) 0.0400(12) Uani 1 1 d . . . . .
H20A H 0.947916 0.831043 0.463156 0.060 Uiso 1 1 calc GR . . . .
H20B H 1.065566 0.766770 0.461570 0.060 Uiso 1 1 calc GR . . . .
H20C H 1.060866 0.829948 0.532260 0.060 Uiso 1 1 calc GR . . . .
C18 C 0.8520(6) 0.9457(4) 0.5838(3) 0.0481(14) Uani 1 1 d . . . . .
H18A H 0.905632 0.942321 0.546481 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.871516 1.001134 0.613601 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.764838 0.947349 0.558984 0.072 Uiso 1 1 calc GR . . . .
C17 C 1.0457(5) 0.8362(4) 0.6914(3) 0.0490(14) Uani 1 1 d . . . . .
H17A H 1.059587 0.780105 0.720764 0.073 Uiso 1 1 calc GR . . . .
H17B H 1.067018 0.889059 0.723984 0.073 Uiso 1 1 calc GR . . . .
H17C H 1.098143 0.835817 0.653311 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.4565(8) 0.8907(4) 0.5992(3) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.426416 0.883174 0.646042 0.109 Uiso 1 1 calc GR . . . .
H14B H 0.395764 0.925890 0.564338 0.109 Uiso 1 1 calc GR . . . .
H14C H 0.536107 0.923080 0.608373 0.109 Uiso 1 1 calc GR . . . .
C15 C 0.3536(5) 0.7431(5) 0.5496(4) 0.074(2) Uani 1 1 d . . . . .
H15A H 0.370402 0.681923 0.532194 0.111 Uiso 1 1 calc GR . . . .
H15B H 0.294483 0.774379 0.511111 0.111 Uiso 1 1 calc GR . . . .
H15C H 0.318284 0.738077 0.594914 0.111 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2801(11) . ?
Co1 Cl2 2.4006(11) 3_666 ?
Co1 Cl2 2.3597(11) . ?
Co1 Si1 2.4286(13) . ?
Si1 N1 1.837(4) . ?
Si1 N2 1.857(4) . ?
Si1 N3 1.723(4) . ?
Si1 C1 2.304(4) . ?
Si3 N3 1.789(4) . ?
Si3 C21 1.860(5) . ?
Si3 C19 1.863(5) . ?
Si3 C20 1.881(5) . ?
Si2 N3 1.771(4) . ?
Si2 C16 1.871(6) . ?
Si2 C18 1.873(5) . ?
Si2 C17 1.867(5) . ?
N1 C1 1.352(5) . ?
N1 C12 1.485(5) . ?
N2 C1 1.346(5) . ?
N2 C8 1.485(5) . ?
C1 C2 1.479(6) . ?
C2 C3 1.397(6) . ?
C2 C7 1.394(6) . ?
C8 C10 1.531(6) . ?
C8 C9 1.519(7) . ?
C8 C11 1.534(6) . ?
C12 C13 1.511(6) . ?
C12 C14 1.529(7) . ?
C12 C15 1.517(7) . ?
C3 C4 1.385(6) . ?
C7 C6 1.390(6) . ?
C6 C5 1.390(7) . ?
C4 C5 1.385(7) . ?

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
Cl1 Co1 Cl2 116.84(4) . . ?
Cl1 Co1 Cl2 109.34(4) . 3_666 ?
Cl1 Co1 Si1 107.79(4) . . ?
Cl2 Co1 Cl2 88.61(4) . 3_666 ?
Cl2 Co1 Si1 110.96(4) 3_666 . ?
Cl2 Co1 Si1 121.32(4) . . ?
Co1 Cl2 Co1 91.39(4) . 3_666 ?
N1 Si1 Co1 112.33(12) . . ?
N1 Si1 N2 70.87(16) . . ?
N1 Si1 C1 35.94(15) . . ?
N2 Si1 Co1 105.47(12) . . ?
N2 Si1 C1 35.73(15) . . ?
N3 Si1 Co1 127.39(14) . . ?
N3 Si1 N1 112.42(18) . . ?
N3 Si1 N2 114.19(17) . . ?
N3 Si1 C1 124.78(17) . . ?
C1 Si1 Co1 107.67(11) . . ?
N3 Si3 C21 111.64(19) . . ?
N3 Si3 C19 110.3(2) . . ?
N3 Si3 C20 111.2(2) . . ?
C21 Si3 C19 109.4(2) . . ?
C21 Si3 C20 104.2(2) . . ?
C19 Si3 C20 109.9(2) . . ?
N3 Si2 C16 114.4(2) . . ?
N3 Si2 C18 110.9(2) . . ?
N3 Si2 C17 110.4(2) . . ?
C16 Si2 C18 106.0(3) . . ?
C17 Si2 C16 104.4(3) . . ?
C17 Si2 C18 110.4(3) . . ?
C1 N1 Si1 91.2(3) . . ?
C1 N1 C12 131.1(4) . . ?
C12 N1 Si1 134.4(3) . . ?
C1 N2 Si1 90.5(3) . . ?
C1 N2 C8 131.3(4) . . ?
C8 N2 Si1 135.8(3) . . ?
Si1 N3 Si3 116.8(2) . . ?
Si1 N3 Si2 125.1(2) . . ?
Si2 N3 Si3 117.9(2) . . ?
N1 C1 Si1 52.9(2) . . ?
N1 C1 C2 128.1(4) . . ?
N2 C1 Si1 53.7(2) . . ?
N2 C1 N1 105.1(4) . . ?
N2 C1 C2 126.7(4) . . ?
C2 C1 Si1 167.3(3) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 119.8(4) . . ?
C7 C2 C3 119.5(4) . . ?
N2 C8 C10 110.3(3) . . ?
N2 C8 C9 105.9(4) . . ?
N2 C8 C11 111.9(4) . . ?
C10 C8 C11 109.2(4) . . ?
C9 C8 C10 109.5(4) . . ?
C9 C8 C11 109.9(4) . . ?
N1 C12 C13 106.2(4) . . ?
N1 C12 C14 109.1(4) . . ?
N1 C12 C15 111.3(4) . . ?
C13 C12 C14 108.2(5) . . ?
C13 C12 C15 109.4(5) . . ?
C15 C12 C14 112.4(6) . . ?
C4 C3 C2 120.0(4) . . ?
C6 C7 C2 120.3(4) . . ?
C7 C6 C5 119.7(5) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 C6 120.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene and Diethyl Ether'
