# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_muru33
_database_code_depnum_ccdc_archive 'CCDC 2005381'
loop_
_audit_author_name
_audit_author_address
'Daniel Chartrand'
;Universite de Montreal
Canada
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
daniel.chartrand.1@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H52 Fe N2 Si4, C18 H36 K N2 O6'
_chemical_formula_sum            'C70 H88 Fe K N4 O6 Si4'
_chemical_formula_weight         1288.75
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   21.2364(5)
_cell_length_b                   16.7283(4)
_cell_length_c                   19.7697(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.2480(10)
_cell_angle_gamma                90
_cell_volume                     7003.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.011
_cell_measurement_theta_min      3.367
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.436
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  0.3240
_exptl_absorpt_correction_T_min  0.1647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1281 before and 0.0549 after correction. The Ratio of minimum to maximum transmission is 0.6120. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.192
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6577
_reflns_number_total             6882
_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 (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.053
_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     391
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0359
_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)+(0.0671P)²+4.3173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), 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 1.000000 0.28488(2) 0.750000 0.01953(9) Uani 1 2 d S T P . .
Si1 Si 0.86622(2) 0.25148(2) 0.69212(2) 0.02092(10) Uani 1 1 d . . . . .
Si2 Si 0.88610(2) 0.29664(2) 0.84081(2) 0.02076(10) Uani 1 1 d . . . . .
N1 N 0.91140(6) 0.28294(7) 0.76185(6) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.78464(7) 0.21902(10) 0.71107(9) 0.0288(3) Uani 1 1 d . . . . .
H1A H 0.787596 0.173327 0.742174 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.760743 0.203496 0.668808 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.763058 0.263302 0.732125 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.90006(7) 0.16073(9) 0.65073(8) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.93048(7) 0.10024(10) 0.68970(9) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.938066 0.107642 0.737251 0.034 Uiso 1 1 calc R . . . .
C4 C 0.94983(8) 0.02968(10) 0.66054(10) 0.0338(4) Uani 1 1 d . . . . .
H4 H 0.970733 -0.010096 0.688177 0.041 Uiso 1 1 calc R . . . .
C5 C 0.93887(9) 0.01692(10) 0.59149(10) 0.0364(4) Uani 1 1 d . . . . .
H5 H 0.951792 -0.031532 0.571625 0.044 Uiso 1 1 calc R . . . .
C6 C 0.90881(9) 0.07571(11) 0.55176(9) 0.0378(4) Uani 1 1 d . . . . .
H6 H 0.901089 0.067570 0.504313 0.045 Uiso 1 1 calc R . . . .
C7 C 0.88986(8) 0.14660(10) 0.58090(8) 0.0315(3) Uani 1 1 d . . . . .
H7 H 0.869518 0.186385 0.552801 0.038 Uiso 1 1 calc R . . . .
C8 C 0.85584(7) 0.33306(9) 0.62567(8) 0.0251(3) Uani 1 1 d . . . . .
C9 C 0.80799(8) 0.33165(11) 0.57262(8) 0.0315(3) Uani 1 1 d . . . . .
H9 H 0.779338 0.287978 0.569214 0.038 Uiso 1 1 calc R . . . .
C10 C 0.80171(9) 0.39311(12) 0.52482(9) 0.0368(4) Uani 1 1 d . . . . .
H10 H 0.769106 0.390765 0.489277 0.044 Uiso 1 1 calc R . . . .
C11 C 0.84279(9) 0.45744(11) 0.52903(9) 0.0361(4) Uani 1 1 d . . . . .
H11 H 0.838650 0.499022 0.496278 0.043 Uiso 1 1 calc R . . . .
C12 C 0.88999(8) 0.46090(11) 0.58125(9) 0.0337(4) Uani 1 1 d . . . . .
H12 H 0.918041 0.505191 0.584765 0.040 Uiso 1 1 calc R . . . .
C13 C 0.89612(8) 0.39920(10) 0.62852(8) 0.0277(3) Uani 1 1 d . . . . .
H13 H 0.928801 0.402170 0.663939 0.033 Uiso 1 1 calc R . . . .
C14 C 0.94944(8) 0.32981(11) 0.90575(8) 0.0291(3) Uani 1 1 d . . . . .
H14A H 0.983009 0.289524 0.909798 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.931468 0.336372 0.949663 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.966967 0.380888 0.891761 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.82305(7) 0.37673(9) 0.84198(8) 0.0230(3) Uani 1 1 d . . . . .
C16 C 0.78960(7) 0.39058(10) 0.89937(8) 0.0263(3) Uani 1 1 d . . . . .
H16 H 0.796566 0.356592 0.937696 0.032 Uiso 1 1 calc R . . . .
C17 C 0.74634(7) 0.45308(10) 0.90152(8) 0.0292(3) Uani 1 1 d . . . . .
H17 H 0.723935 0.460846 0.940852 0.035 Uiso 1 1 calc R . . . .
C18 C 0.73592(8) 0.50390(10) 0.84645(9) 0.0309(4) Uani 1 1 d . . . . .
H18 H 0.706604 0.546644 0.847999 0.037 Uiso 1 1 calc R . . . .
C19 C 0.76862(8) 0.49195(10) 0.78898(9) 0.0297(3) Uani 1 1 d . . . . .
H19 H 0.761835 0.526611 0.751077 0.036 Uiso 1 1 calc R . . . .
C20 C 0.81144(7) 0.42889(9) 0.78710(8) 0.0254(3) Uani 1 1 d . . . . .
H20 H 0.833347 0.421113 0.747431 0.031 Uiso 1 1 calc R . . . .
C21 C 0.85531(8) 0.19942(10) 0.87420(8) 0.0256(3) Uani 1 1 d . . . . .
C22 C 0.79243(8) 0.18375(11) 0.88717(9) 0.0323(4) Uani 1 1 d . . . . .
H22 H 0.762361 0.225837 0.882976 0.039 Uiso 1 1 calc R . . . .
C23 C 0.77310(9) 0.10800(12) 0.90605(10) 0.0394(4) Uani 1 1 d . . . . .
H23 H 0.730241 0.098936 0.914590 0.047 Uiso 1 1 calc R . . . .
C24 C 0.81614(10) 0.04580(12) 0.91242(10) 0.0429(4) Uani 1 1 d . . . . .
H24 H 0.802853 -0.006143 0.924562 0.051 Uiso 1 1 calc R . . . .
C25 C 0.87892(9) 0.05996(11) 0.90090(10) 0.0396(4) Uani 1 1 d . . . . .
H25 H 0.908857 0.017778 0.905936 0.048 Uiso 1 1 calc R . . . .
C26 C 0.89796(8) 0.13550(10) 0.88208(9) 0.0314(3) Uani 1 1 d . . . . .
H26 H 0.941032 0.144209 0.874307 0.038 Uiso 1 1 calc R . . . .
K1 K 0.500000 0.23136(3) 0.750000 0.02377(11) Uani 1 2 d S T P . .
O1 O 0.52039(6) 0.08766(7) 0.68115(6) 0.0311(3) Uani 1 1 d . . . . .
O2 O 0.62025(6) 0.29474(7) 0.73467(6) 0.0310(3) Uani 1 1 d . . . . .
O3 O 0.43508(5) 0.30767(7) 0.63823(6) 0.0314(3) Uani 1 1 d . . . . .
N2 N 0.55588(6) 0.23294(8) 0.61041(7) 0.0270(3) Uani 1 1 d . . . . .
C31 C 0.55319(9) 0.15115(11) 0.58194(9) 0.0339(4) Uani 1 1 d . . . . .
H31A H 0.583343 0.147018 0.546242 0.041 Uiso 1 1 calc R . . . .
H31B H 0.510290 0.141199 0.560497 0.041 Uiso 1 1 calc R . . . .
C32 C 0.56870(9) 0.08803(11) 0.63490(9) 0.0360(4) Uani 1 1 d . . . . .
H32A H 0.571283 0.034986 0.613077 0.043 Uiso 1 1 calc R . . . .
H32B H 0.610031 0.099744 0.659395 0.043 Uiso 1 1 calc R . . . .
C33 C 0.52778(8) 0.02363(10) 0.72843(9) 0.0325(4) Uani 1 1 d . . . . .
H33A H 0.567470 0.030423 0.757413 0.039 Uiso 1 1 calc R . . . .
H33B H 0.529881 -0.027865 0.704022 0.039 Uiso 1 1 calc R . . . .
C34 C 0.62155(8) 0.26033(12) 0.61818(9) 0.0330(4) Uani 1 1 d . . . . .
H34A H 0.634040 0.279821 0.573827 0.040 Uiso 1 1 calc R . . . .
H34B H 0.649113 0.214511 0.631882 0.040 Uiso 1 1 calc R . . . .
C35 C 0.63193(8) 0.32610(11) 0.66995(9) 0.0338(4) Uani 1 1 d . . . . .
H35A H 0.675863 0.346005 0.670435 0.041 Uiso 1 1 calc R . . . .
H35B H 0.602940 0.371223 0.658376 0.041 Uiso 1 1 calc R . . . .
C36 C 0.64365(8) 0.34562(12) 0.78823(9) 0.0362(4) Uani 1 1 d . . . . .
H36A H 0.622742 0.398449 0.783790 0.043 Uiso 1 1 calc R . . . .
H36B H 0.689642 0.353579 0.785987 0.043 Uiso 1 1 calc R . . . .
C37 C 0.51799(8) 0.28719(11) 0.56562(9) 0.0308(4) Uani 1 1 d . . . . .
H37A H 0.526475 0.275664 0.518023 0.037 Uiso 1 1 calc R . . . .
H37B H 0.531463 0.342852 0.575690 0.037 Uiso 1 1 calc R . . . .
C38 C 0.44813(8) 0.28056(11) 0.57261(9) 0.0333(4) Uani 1 1 d . . . . .
H38A H 0.424764 0.313469 0.537500 0.040 Uiso 1 1 calc R . . . .
H38B H 0.434449 0.224293 0.566409 0.040 Uiso 1 1 calc R . . . .
C39 C 0.36917(8) 0.30840(13) 0.64524(9) 0.0376(4) Uani 1 1 d . . . . .
H39A H 0.352616 0.253064 0.643149 0.045 Uiso 1 1 calc R . . . .
H39B H 0.347531 0.339275 0.607630 0.045 Uiso 1 1 calc R . . . .


_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 N1 1.9135(12) 2_756 ?
Fe1 N1 1.9135(12) . ?
Si1 N1 1.7036(13) . ?
Si1 C1 1.8796(16) . ?
Si1 C2 1.8914(16) . ?
Si1 C8 1.8958(16) . ?
Si2 N1 1.7036(13) . ?
Si2 C14 1.8734(16) . ?
Si2 C15 1.8954(15) . ?
Si2 C21 1.8900(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(2) . ?
C2 C7 1.402(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(2) . ?
C8 C13 1.397(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.402(2) . ?
C15 C20 1.400(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(2) . ?
C21 C26 1.403(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
K1 O1 2.8118(12) 2_656 ?
K1 O1 2.8118(12) . ?
K1 O2 2.8021(11) 2_656 ?
K1 O2 2.8021(11) . ?
K1 O3 2.8215(12) 2_656 ?
K1 O3 2.8215(12) . ?
K1 N2 3.0838(14) . ?
K1 N2 3.0838(14) 2_656 ?
O1 C32 1.424(2) . ?
O1 C33 1.423(2) . ?
O2 C35 1.422(2) . ?
O2 C36 1.419(2) . ?
O3 C38 1.421(2) . ?
O3 C39 1.417(2) . ?
N2 C31 1.479(2) . ?
N2 C34 1.465(2) . ?
N2 C37 1.466(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.506(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C33 1.506(3) 2_656 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C39 1.498(3) 2_656 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.504(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 178.06(7) 2_756 . ?
N1 Si1 C1 113.58(7) . . ?
N1 Si1 C2 112.88(7) . . ?
N1 Si1 C8 111.59(7) . . ?
C1 Si1 C2 103.87(7) . . ?
C1 Si1 C8 106.53(7) . . ?
C2 Si1 C8 107.84(7) . . ?
N1 Si2 C14 114.12(7) . . ?
N1 Si2 C15 112.17(7) . . ?
N1 Si2 C21 110.19(7) . . ?
C14 Si2 C15 104.73(7) . . ?
C14 Si2 C21 105.36(7) . . ?
C21 Si2 C15 109.94(7) . . ?
Si1 N1 Fe1 113.96(7) . . ?
Si1 N1 Si2 125.89(8) . . ?
Si2 N1 Fe1 119.32(7) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 Si1 121.09(12) . . ?
C3 C2 C7 116.84(15) . . ?
C7 C2 Si1 121.70(12) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.61(16) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.47(17) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.12(16) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.40(17) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.56(16) . . ?
C6 C7 H7 119.2 . . ?
C9 C8 Si1 123.06(13) . . ?
C13 C8 Si1 120.18(12) . . ?
C13 C8 C9 116.75(15) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.36(17) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.24(16) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.69(16) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.71(17) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 118.9 . . ?
C12 C13 C8 122.25(16) . . ?
C12 C13 H13 118.9 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Si2 121.83(12) . . ?
C20 C15 Si2 121.01(11) . . ?
C20 C15 C16 116.97(14) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.54(15) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.20(15) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.59(15) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.80(16) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.1 . . ?
C19 C20 C15 121.90(15) . . ?
C19 C20 H20 119.1 . . ?
C22 C21 Si2 125.68(13) . . ?
C26 C21 Si2 117.23(12) . . ?
C26 C21 C22 116.93(15) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.53(16) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.18(17) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.48(17) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.12(17) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.1 . . ?
C25 C26 C21 121.74(16) . . ?
C25 C26 H26 119.1 . . ?
O1 K1 O1 62.50(5) 2_656 . ?
O1 K1 O3 133.00(4) . 2_656 ?
O1 K1 O3 95.25(4) . . ?
O1 K1 O3 95.25(4) 2_656 2_656 ?
O1 K1 O3 133.00(4) 2_656 . ?
O1 K1 N2 59.39(4) . . ?
O1 K1 N2 121.59(4) 2_656 . ?
O1 K1 N2 59.39(4) 2_656 2_656 ?
O1 K1 N2 121.59(4) . 2_656 ?
O2 K1 O1 95.56(3) 2_656 2_656 ?
O2 K1 O1 123.37(4) 2_656 . ?
O2 K1 O1 95.56(3) . . ?
O2 K1 O1 123.37(4) . 2_656 ?
O2 K1 O2 135.54(5) 2_656 . ?
O2 K1 O3 98.08(4) 2_656 2_656 ?
O2 K1 O3 61.13(3) . 2_656 ?
O2 K1 O3 98.08(4) . . ?
O2 K1 O3 61.13(3) 2_656 . ?
O2 K1 N2 120.51(4) 2_656 . ?
O2 K1 N2 59.05(4) . . ?
O2 K1 N2 120.51(4) . 2_656 ?
O2 K1 N2 59.05(4) 2_656 2_656 ?
O3 K1 O3 126.20(5) 2_656 . ?
O3 K1 N2 59.56(3) 2_656 2_656 ?
O3 K1 N2 119.92(4) . 2_656 ?
O3 K1 N2 119.92(4) 2_656 . ?
O3 K1 N2 59.56(3) . . ?
N2 K1 N2 179.02(6) 2_656 . ?
C32 O1 K1 116.82(10) . . ?
C33 O1 K1 109.82(9) . . ?
C33 O1 C32 112.06(13) . . ?
C35 O2 K1 117.26(9) . . ?
C36 O2 K1 114.69(9) . . ?
C36 O2 C35 112.05(13) . . ?
C38 O3 K1 116.98(9) . . ?
C39 O3 K1 110.88(9) . . ?
C39 O3 C38 110.67(13) . . ?
C31 N2 K1 109.02(10) . . ?
C34 N2 K1 109.59(10) . . ?
C34 N2 C31 109.81(13) . . ?
C34 N2 C37 110.21(13) . . ?
C37 N2 K1 108.39(9) . . ?
C37 N2 C31 109.80(13) . . ?
N2 C31 H31A 109.1 . . ?
N2 C31 H31B 109.1 . . ?
N2 C31 C32 112.57(14) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
O1 C32 C31 108.57(14) . . ?
O1 C32 H32A 110.0 . . ?
O1 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O1 C33 C33 108.61(13) . 2_656 ?
O1 C33 H33A 110.0 . . ?
O1 C33 H33B 110.0 . . ?
C33 C33 H33A 110.0 2_656 . ?
C33 C33 H33B 110.0 2_656 . ?
H33A C33 H33B 108.3 . . ?
N2 C34 H34A 109.0 . . ?
N2 C34 H34B 109.0 . . ?
N2 C34 C35 112.93(14) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
O2 C35 C34 108.37(14) . . ?
O2 C35 H35A 110.0 . . ?
O2 C35 H35B 110.0 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O2 C36 H36A 109.8 . . ?
O2 C36 H36B 109.8 . . ?
O2 C36 C39 109.23(15) . 2_656 ?
H36A C36 H36B 108.3 . . ?
C39 C36 H36A 109.8 2_656 . ?
C39 C36 H36B 109.8 2_656 . ?
N2 C37 H37A 108.9 . . ?
N2 C37 H37B 108.9 . . ?
N2 C37 C38 113.57(14) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
O3 C38 C37 108.71(14) . . ?
O3 C38 H38A 109.9 . . ?
O3 C38 H38B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O3 C39 C36 109.54(15) . 2_656 ?
O3 C39 H39A 109.8 . . ?
O3 C39 H39B 109.8 . . ?
C36 C39 H39A 109.8 2_656 . ?
C36 C39 H39B 109.8 2_656 . ?
H39A C39 H39B 108.2 . . ?

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
Si1 C2 C3 C4 173.38(12) . . . . ?
Si1 C2 C7 C6 -172.85(14) . . . . ?
Si1 C8 C9 C10 179.69(13) . . . . ?
Si1 C8 C13 C12 -179.43(13) . . . . ?
Si2 C15 C16 C17 175.60(12) . . . . ?
Si2 C15 C20 C19 -175.13(12) . . . . ?
Si2 C21 C22 C23 174.21(14) . . . . ?
Si2 C21 C26 C25 -174.67(14) . . . . ?
N1 Si1 C2 C3 36.76(14) . . . . ?
N1 Si1 C2 C7 -150.41(13) . . . . ?
N1 Si1 C8 C9 -161.98(13) . . . . ?
N1 Si1 C8 C13 16.98(14) . . . . ?
N1 Si2 C15 C16 171.43(12) . . . . ?
N1 Si2 C15 C20 -13.66(14) . . . . ?
N1 Si2 C21 C22 -114.01(15) . . . . ?
N1 Si2 C21 C26 61.08(14) . . . . ?
C1 Si1 N1 Fe1 161.90(7) . . . . ?
C1 Si1 N1 Si2 -7.47(12) . . . . ?
C1 Si1 C2 C3 -86.70(14) . . . . ?
C1 Si1 C2 C7 86.13(14) . . . . ?
C1 Si1 C8 C9 -37.49(15) . . . . ?
C1 Si1 C8 C13 141.46(13) . . . . ?
C2 Si1 N1 Fe1 43.99(9) . . . . ?
C2 Si1 N1 Si2 -125.38(9) . . . . ?
C2 Si1 C8 C9 73.50(14) . . . . ?
C2 Si1 C8 C13 -107.54(13) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C2 C7 C6 0.3(2) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C7 C2 C3 C4 0.2(2) . . . . ?
C8 Si1 N1 Fe1 -77.66(8) . . . . ?
C8 Si1 N1 Si2 112.97(9) . . . . ?
C8 Si1 C2 C3 160.51(12) . . . . ?
C8 Si1 C2 C7 -26.66(15) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C8 C13 C12 -0.4(2) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C13 C8 C9 C10 0.7(2) . . . . ?
C14 Si2 N1 Fe1 9.97(10) . . . . ?
C14 Si2 N1 Si1 178.82(9) . . . . ?
C14 Si2 C15 C16 -64.29(14) . . . . ?
C14 Si2 C15 C20 110.62(13) . . . . ?
C14 Si2 C21 C22 122.45(15) . . . . ?
C14 Si2 C21 C26 -62.46(14) . . . . ?
C15 Si2 N1 Fe1 128.86(7) . . . . ?
C15 Si2 N1 Si1 -62.30(10) . . . . ?
C15 Si2 C21 C22 10.12(16) . . . . ?
C15 Si2 C21 C26 -174.80(12) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C15 C20 C19 0.0(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C15 -0.4(2) . . . . ?
C20 C15 C16 C17 0.5(2) . . . . ?
C21 Si2 N1 Fe1 -108.32(8) . . . . ?
C21 Si2 N1 Si1 60.53(11) . . . . ?
C21 Si2 C15 C16 48.46(14) . . . . ?
C21 Si2 C15 C20 -136.63(12) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
K1 O1 C32 C31 -58.65(16) . . . . ?
K1 O1 C33 C33 52.93(17) . . . 2_656 ?
K1 O2 C35 C34 -58.91(15) . . . . ?
K1 O2 C36 C39 44.10(17) . . . 2_656 ?
K1 O3 C38 C37 -56.31(16) . . . . ?
K1 O3 C39 C36 54.71(17) . . . 2_656 ?
K1 N2 C31 C32 -39.44(16) . . . . ?
K1 N2 C34 C35 -37.85(16) . . . . ?
K1 N2 C37 C38 -40.99(16) . . . . ?
N2 C31 C32 O1 66.22(19) . . . . ?
N2 C34 C35 O2 64.82(18) . . . . ?
N2 C37 C38 O3 66.46(19) . . . . ?
C31 N2 C34 C35 -157.58(14) . . . . ?
C31 N2 C37 C38 78.00(17) . . . . ?
C32 O1 C33 C33 -175.50(15) . . . 2_656 ?
C33 O1 C32 C31 173.41(14) . . . . ?
C34 N2 C31 C32 80.64(17) . . . . ?
C34 N2 C37 C38 -160.91(15) . . . . ?
C35 O2 C36 C39 -179.00(14) . . . 2_656 ?
C36 O2 C35 C34 165.40(14) . . . . ?
C37 N2 C31 C32 -158.04(14) . . . . ?
C37 N2 C34 C35 81.34(18) . . . . ?
C38 O3 C39 C36 -173.78(15) . . . 2_656 ?
C39 O3 C38 C37 175.42(14) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_S0620
_database_code_depnum_ccdc_archive 'CCDC 2005382'
loop_
_audit_author_name
_audit_author_address
'Jeffery S. Ovens'
;University of Ottawa
Canada
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C52 H52 Co N2 Si4'
_chemical_formula_moiety         'C52 H52 Co N2 Si4'
_chemical_formula_weight         876.24
#=============================================================
# 6. CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

#------------------------------------------------
_cell_length_a                   16.1285(8)
_cell_length_b                   10.5317(5)
_cell_length_c                   27.5095(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.973(2)
_cell_angle_gamma                90
_cell_volume                     4587.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7582
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.67

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.015
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_max          0.105

_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1844
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            35978
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.286
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000


#==========================================================================
# 8. REFINEMENT DATA

_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_number_total             9393
_reflns_number_gt                5600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         9393
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.1409P] where P=(Fo²+2Fc²)/3'

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.066

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

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'
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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.76416(3) 0.48923(4) 0.65201(2) 0.02795(12) Uani 1 1 d . . . . .
Si1 Si 0.74717(5) 0.24912(8) 0.69675(3) 0.0282(2) Uani 1 1 d . . . . .
Si2 Si 0.57712(5) 0.38271(8) 0.66323(3) 0.0266(2) Uani 1 1 d . . . . .
Si3 Si 0.85352(5) 0.51687(8) 0.55352(3) 0.0278(2) Uani 1 1 d . . . . .
Si4 Si 0.79187(5) 0.73117(8) 0.61157(3) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.68544(14) 0.3735(2) 0.67192(8) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.80556(14) 0.5720(2) 0.59994(8) 0.0232(6) Uani 1 1 d . . . . .
C1 C 0.7348(2) 0.0983(3) 0.66077(12) 0.0442(9) Uani 1 1 d . . . . .
H1A H 0.737543 0.116047 0.626148 0.066 Uiso 1 1 calc R U . . .
H1B H 0.680100 0.059812 0.662487 0.066 Uiso 1 1 calc R U . . .
H1C H 0.780250 0.039539 0.674755 0.066 Uiso 1 1 calc R U . . .
C2 C 0.74059(18) 0.2123(3) 0.76260(12) 0.0334(8) Uani 1 1 d . . . . .
C3 C 0.72760(18) 0.3067(3) 0.79592(12) 0.0393(9) Uani 1 1 d . . . . .
H3 H 0.715150 0.390623 0.784128 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7324(2) 0.2810(4) 0.84606(13) 0.0508(10) Uani 1 1 d . . . . .
H4 H 0.722773 0.346182 0.868194 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7516(2) 0.1583(5) 0.86310(14) 0.0602(12) Uani 1 1 d . . . . .
H5 H 0.757390 0.140263 0.897422 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7620(2) 0.0641(4) 0.83131(16) 0.0621(12) Uani 1 1 d . . . . .
H6 H 0.773170 -0.020044 0.843219 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7564(2) 0.0902(3) 0.78148(14) 0.0495(10) Uani 1 1 d . . . . .
H7 H 0.763475 0.023093 0.759582 0.059 Uiso 1 1 calc R U . . .
C8 C 0.85774(19) 0.3126(3) 0.69826(11) 0.0299(7) Uani 1 1 d . . . . .
C9 C 0.9137(2) 0.2583(3) 0.67109(13) 0.0449(9) Uani 1 1 d . . . . .
H9 H 0.895075 0.189503 0.649454 0.054 Uiso 1 1 calc R U . . .
C10 C 0.9951(2) 0.3020(4) 0.67489(15) 0.0565(11) Uani 1 1 d . . . . .
H10 H 1.032010 0.262215 0.656461 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0233(2) 0.4034(4) 0.70532(14) 0.0546(11) Uani 1 1 d . . . . .
H11 H 1.079363 0.433747 0.707666 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9702(2) 0.4599(3) 0.73211(13) 0.0488(10) Uani 1 1 d . . . . .
H12 H 0.989313 0.529996 0.753013 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8883(2) 0.4147(3) 0.72868(11) 0.0367(8) Uani 1 1 d . . . . .
H13 H 0.852114 0.454454 0.747606 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5378(2) 0.4181(3) 0.72120(11) 0.0393(8) Uani 1 1 d . . . . .
H14A H 0.476271 0.427372 0.713604 0.059 Uiso 1 1 calc R U . . .
H14B H 0.563448 0.497118 0.735725 0.059 Uiso 1 1 calc R U . . .
H14C H 0.553138 0.348331 0.744790 0.059 Uiso 1 1 calc R U . . .
C15 C 0.52660(18) 0.2295(3) 0.63782(11) 0.0299(7) Uani 1 1 d . . . . .
C16 C 0.5011(2) 0.1350(3) 0.66691(13) 0.0479(10) Uani 1 1 d . . . . .
H16 H 0.509431 0.146813 0.701734 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4639(3) 0.0239(4) 0.64651(16) 0.0652(12) Uani 1 1 d . . . . .
H17 H 0.446971 -0.038885 0.667427 0.078 Uiso 1 1 calc R U . . .
C18 C 0.4512(3) 0.0037(4) 0.59652(16) 0.0688(13) Uani 1 1 d . . . . .
H18 H 0.425439 -0.072429 0.582556 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4760(3) 0.0943(4) 0.56718(14) 0.0693(13) Uani 1 1 d . . . . .
H19 H 0.467616 0.081300 0.532412 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5131(2) 0.2047(3) 0.58730(13) 0.0507(10) Uani 1 1 d . . . . .
H20 H 0.530118 0.266232 0.565916 0.061 Uiso 1 1 calc R U . . .
C21 C 0.53582(17) 0.5056(3) 0.61553(10) 0.0266(7) Uani 1 1 d . . . . .
C22 C 0.57359(18) 0.5275(3) 0.57480(11) 0.0281(7) Uani 1 1 d . . . . .
H22 H 0.623729 0.482666 0.572322 0.034 Uiso 1 1 calc R U . . .
C23 C 0.54035(19) 0.6126(3) 0.53777(11) 0.0328(8) Uani 1 1 d . . . . .
H23 H 0.567448 0.625199 0.510369 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4681(2) 0.6787(3) 0.54082(12) 0.0398(9) Uani 1 1 d . . . . .
H24 H 0.445333 0.737596 0.515666 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4290(2) 0.6592(3) 0.58036(13) 0.0446(9) Uani 1 1 d . . . . .
H25 H 0.378886 0.704461 0.582406 0.054 Uiso 1 1 calc R U . . .
C26 C 0.46219(19) 0.5740(3) 0.61725(12) 0.0356(8) Uani 1 1 d . . . . .
H26 H 0.434284 0.561709 0.644345 0.043 Uiso 1 1 calc R U . . .
C27 C 0.97149(19) 0.5167(3) 0.56969(12) 0.0439(9) Uani 1 1 d . . . . .
H27A H 0.994320 0.474127 0.543404 0.066 Uiso 1 1 calc R U . . .
H27B H 0.989858 0.471394 0.601013 0.066 Uiso 1 1 calc R U . . .
H27C H 0.992124 0.604335 0.573120 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8210(2) 0.6191(3) 0.49685(11) 0.0303(7) Uani 1 1 d . . . . .
C29 C 0.7430(2) 0.6014(3) 0.46538(11) 0.0406(9) Uani 1 1 d . . . . .
H29 H 0.708238 0.532447 0.471305 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7150(3) 0.6819(4) 0.42563(13) 0.0564(11) Uani 1 1 d . . . . .
H30 H 0.661214 0.668447 0.405201 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7647(3) 0.7808(4) 0.41575(14) 0.0623(12) Uani 1 1 d . . . . .
H31 H 0.745939 0.835537 0.388427 0.075 Uiso 1 1 calc R U . . .
C32 C 0.8422(3) 0.7996(4) 0.44599(15) 0.0580(11) Uani 1 1 d . . . . .
H32 H 0.877057 0.867536 0.439304 0.070 Uiso 1 1 calc R U . . .
C33 C 0.8697(2) 0.7211(3) 0.48579(13) 0.0438(9) Uani 1 1 d . . . . .
H33 H 0.923107 0.736582 0.506279 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8195(2) 0.3514(3) 0.53307(10) 0.0306(8) Uani 1 1 d . . . . .
C35 C 0.7496(2) 0.2871(3) 0.54423(12) 0.0352(8) Uani 1 1 d . . . . .
H35 H 0.718177 0.325533 0.566188 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7248(2) 0.1697(3) 0.52442(12) 0.0379(8) Uani 1 1 d . . . . .
H36 H 0.677042 0.128900 0.532970 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7681(2) 0.1117(3) 0.49276(12) 0.0459(9) Uani 1 1 d . . . . .
H37 H 0.750628 0.031215 0.478924 0.055 Uiso 1 1 calc R U . . .
C38 C 0.8373(3) 0.1712(4) 0.48112(14) 0.0681(13) Uani 1 1 d . . . . .
H38 H 0.868319 0.131331 0.459269 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8622(2) 0.2885(3) 0.50094(13) 0.0562(11) Uani 1 1 d . . . . .
H39 H 0.910319 0.327782 0.492247 0.067 Uiso 1 1 calc R U . . .
C40 C 0.71457(18) 0.8205(3) 0.56503(11) 0.0319(8) Uani 1 1 d . . . . .
H40A H 0.735135 0.824942 0.533768 0.048 Uiso 1 1 calc R U . . .
H40B H 0.707984 0.906564 0.577252 0.048 Uiso 1 1 calc R U . . .
H40C H 0.659910 0.776822 0.559580 0.048 Uiso 1 1 calc R U . . .
C41 C 0.89547(18) 0.8173(3) 0.62107(10) 0.0264(7) Uani 1 1 d . . . . .
C42 C 0.96865(19) 0.7629(3) 0.64848(11) 0.0328(8) Uani 1 1 d . . . . .
H42 H 0.964472 0.683764 0.664429 0.039 Uiso 1 1 calc R U . . .
C43 C 1.0467(2) 0.8199(3) 0.65321(12) 0.0407(9) Uani 1 1 d . . . . .
H43 H 1.095356 0.779956 0.671853 0.049 Uiso 1 1 calc R U . . .
C44 C 1.0536(2) 0.9355(3) 0.63061(13) 0.0451(9) Uani 1 1 d . . . . .
H44 H 1.107083 0.975769 0.633944 0.054 Uiso 1 1 calc R U . . .
C45 C 0.9831(2) 0.9925(3) 0.60330(13) 0.0451(9) Uani 1 1 d . . . . .
H45 H 0.988000 1.071680 0.587532 0.054 Uiso 1 1 calc R U . . .
C46 C 0.9051(2) 0.9342(3) 0.59883(11) 0.0352(8) Uani 1 1 d . . . . .
H46 H 0.856759 0.974774 0.580114 0.042 Uiso 1 1 calc R U . . .
C47 C 0.75007(18) 0.7286(3) 0.67182(11) 0.0264(7) Uani 1 1 d . . . . .
C48 C 0.8030(2) 0.7148(3) 0.71811(11) 0.0373(8) Uani 1 1 d . . . . .
H48 H 0.862001 0.705172 0.719710 0.045 Uiso 1 1 calc R U . . .
C49 C 0.7717(2) 0.7148(3) 0.76172(13) 0.0486(10) Uani 1 1 d . . . . .
H49 H 0.809065 0.703350 0.792565 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6870(2) 0.7314(3) 0.76032(13) 0.0483(10) Uani 1 1 d . . . . .
H50 H 0.665516 0.732185 0.790170 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6332(2) 0.7469(3) 0.71547(13) 0.0458(9) Uani 1 1 d . . . . .
H51 H 0.574456 0.758891 0.714373 0.055 Uiso 1 1 calc R U . . .
C52 C 0.66429(19) 0.7452(3) 0.67212(12) 0.0347(8) Uani 1 1 d . . . . .
H52 H 0.626157 0.755546 0.641507 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.903(2) . ?
Co1 N1 1.914(2) . ?
Co1 Si1 2.8483(9) . ?
Co1 Si4 2.8494(9) . ?
Si1 N1 1.707(2) . ?
Si1 C1 1.862(3) . ?
Si1 C2 1.875(3) . ?
Si1 C8 1.898(3) . ?
Si2 N1 1.721(2) . ?
Si2 C14 1.862(3) . ?
Si2 C21 1.873(3) . ?
Si2 C15 1.881(3) . ?
Si3 N2 1.715(2) . ?
Si3 C27 1.870(3) . ?
Si3 C34 1.881(3) . ?
Si3 C28 1.885(3) . ?
Si4 N2 1.728(2) . ?
Si4 C40 1.863(3) . ?
Si4 C41 1.875(3) . ?
Si4 C47 1.905(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.392(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.354(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.393(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.388(4) . ?
C15 C20 1.390(4) . ?
C16 C17 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.397(4) . ?
C28 C33 1.398(4) . ?
C29 C30 1.390(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.387(4) . ?
C34 C35 1.398(4) . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.396(4) . ?
C41 C42 1.397(4) . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.396(4) . ?
C47 C48 1.399(4) . ?
C48 C49 1.387(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 148.66(10) . . ?
N2 Co1 Si1 143.94(7) . . ?
N1 Co1 Si1 35.63(7) . . ?
N2 Co1 Si4 36.18(7) . . ?
N1 Co1 Si4 147.49(7) . . ?
Si1 Co1 Si4 176.16(3) . . ?
N1 Si1 C1 116.52(14) . . ?
N1 Si1 C2 114.15(13) . . ?
C1 Si1 C2 108.49(15) . . ?
N1 Si1 C8 102.27(12) . . ?
C1 Si1 C8 108.51(15) . . ?
C2 Si1 C8 106.11(13) . . ?
N1 Si1 Co1 40.78(8) . . ?
C1 Si1 Co1 122.49(11) . . ?
C2 Si1 Co1 128.95(11) . . ?
C8 Si1 Co1 61.92(9) . . ?
N1 Si2 C14 113.22(13) . . ?
N1 Si2 C21 110.65(12) . . ?
C14 Si2 C21 109.16(14) . . ?
N1 Si2 C15 111.08(12) . . ?
C14 Si2 C15 107.21(14) . . ?
C21 Si2 C15 105.14(13) . . ?
N2 Si3 C27 113.96(13) . . ?
N2 Si3 C34 112.92(12) . . ?
C27 Si3 C34 107.19(15) . . ?
N2 Si3 C28 109.16(12) . . ?
C27 Si3 C28 107.94(15) . . ?
C34 Si3 C28 105.21(13) . . ?
N2 Si4 C40 117.04(12) . . ?
N2 Si4 C41 110.68(12) . . ?
C40 Si4 C41 108.28(14) . . ?
N2 Si4 C47 103.07(11) . . ?
C40 Si4 C47 107.69(13) . . ?
C41 Si4 C47 109.83(13) . . ?
N2 Si4 Co1 40.55(7) . . ?
C40 Si4 Co1 125.84(10) . . ?
C41 Si4 Co1 125.45(10) . . ?
C47 Si4 Co1 62.59(9) . . ?
Si1 N1 Si2 126.76(14) . . ?
Si1 N1 Co1 103.60(11) . . ?
Si2 N1 Co1 129.47(13) . . ?
Si3 N2 Si4 123.91(13) . . ?
Si3 N2 Co1 132.66(13) . . ?
Si4 N2 Co1 103.27(11) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 116.9(3) . . ?
C7 C2 Si1 120.7(3) . . ?
C3 C2 Si1 122.1(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 121.7(4) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C13 C8 C9 116.5(3) . . ?
C13 C8 Si1 120.5(2) . . ?
C9 C8 Si1 123.0(2) . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 121.8(3) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 115.7(3) . . ?
C16 C15 Si2 123.8(2) . . ?
C20 C15 Si2 120.5(2) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 122.3(3) . . ?
C19 C20 H20 118.8 . . ?
C15 C20 H20 118.8 . . ?
C22 C21 C26 116.5(3) . . ?
C22 C21 Si2 121.8(2) . . ?
C26 C21 Si2 121.6(2) . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.4(3) . . ?
C29 C28 Si3 120.8(2) . . ?
C33 C28 Si3 122.6(3) . . ?
C30 C29 C28 121.7(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 121.7(4) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C39 C34 C35 115.3(3) . . ?
C39 C34 Si3 118.8(2) . . ?
C35 C34 Si3 125.8(2) . . ?
C36 C35 C34 122.2(3) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 122.5(3) . . ?
C38 C39 H39 118.7 . . ?
C34 C39 H39 118.7 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 116.5(3) . . ?
C46 C41 Si4 122.4(2) . . ?
C42 C41 Si4 121.0(2) . . ?
C43 C42 C41 122.3(3) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.8(3) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C52 C47 C48 116.2(3) . . ?
C52 C47 Si4 121.2(2) . . ?
C48 C47 Si4 122.5(2) . . ?
C49 C48 C47 121.9(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 122.1(3) . . ?
C51 C52 H52 119.0 . . ?
C47 C52 H52 119.0 . . ?

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
C1 Si1 N1 Si2 65.6(2) . . . . ?
C2 Si1 N1 Si2 -62.1(2) . . . . ?
C8 Si1 N1 Si2 -176.26(16) . . . . ?
Co1 Si1 N1 Si2 175.5(2) . . . . ?
C1 Si1 N1 Co1 -109.92(14) . . . . ?
C2 Si1 N1 Co1 122.34(13) . . . . ?
C8 Si1 N1 Co1 8.22(14) . . . . ?
C14 Si2 N1 Si1 77.6(2) . . . . ?
C21 Si2 N1 Si1 -159.45(16) . . . . ?
C15 Si2 N1 Si1 -43.1(2) . . . . ?
C14 Si2 N1 Co1 -108.01(18) . . . . ?
C21 Si2 N1 Co1 14.9(2) . . . . ?
C15 Si2 N1 Co1 131.30(16) . . . . ?
C27 Si3 N2 Si4 81.7(2) . . . . ?
C34 Si3 N2 Si4 -155.67(15) . . . . ?
C28 Si3 N2 Si4 -39.0(2) . . . . ?
C27 Si3 N2 Co1 -92.7(2) . . . . ?
C34 Si3 N2 Co1 29.9(2) . . . . ?
C28 Si3 N2 Co1 146.52(18) . . . . ?
C40 Si4 N2 Si3 69.7(2) . . . . ?
C41 Si4 N2 Si3 -54.99(19) . . . . ?
C47 Si4 N2 Si3 -172.36(16) . . . . ?
Co1 Si4 N2 Si3 -175.8(2) . . . . ?
C40 Si4 N2 Co1 -114.49(14) . . . . ?
C41 Si4 N2 Co1 120.82(12) . . . . ?
C47 Si4 N2 Co1 3.45(14) . . . . ?
N1 Si1 C2 C7 153.2(3) . . . . ?
C1 Si1 C2 C7 21.5(3) . . . . ?
C8 Si1 C2 C7 -94.9(3) . . . . ?
Co1 Si1 C2 C7 -161.6(2) . . . . ?
N1 Si1 C2 C3 -32.8(3) . . . . ?
C1 Si1 C2 C3 -164.5(3) . . . . ?
C8 Si1 C2 C3 79.1(3) . . . . ?
Co1 Si1 C2 C3 12.4(3) . . . . ?
C7 C2 C3 C4 1.7(5) . . . . ?
Si1 C2 C3 C4 -172.5(2) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 -2.7(6) . . . . ?
C4 C5 C6 C7 2.1(6) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C3 C2 C7 C6 -2.3(5) . . . . ?
Si1 C2 C7 C6 172.0(3) . . . . ?
N1 Si1 C8 C13 65.7(3) . . . . ?
C1 Si1 C8 C13 -170.7(2) . . . . ?
C2 Si1 C8 C13 -54.3(3) . . . . ?
Co1 Si1 C8 C13 71.7(2) . . . . ?
N1 Si1 C8 C9 -116.9(3) . . . . ?
C1 Si1 C8 C9 6.8(3) . . . . ?
C2 Si1 C8 C9 123.2(3) . . . . ?
Co1 Si1 C8 C9 -110.8(3) . . . . ?
C13 C8 C9 C10 1.1(5) . . . . ?
Si1 C8 C9 C10 -176.5(3) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
C9 C8 C13 C12 -0.3(5) . . . . ?
Si1 C8 C13 C12 177.3(2) . . . . ?
N1 Si2 C15 C16 96.2(3) . . . . ?
C14 Si2 C15 C16 -28.0(3) . . . . ?
C21 Si2 C15 C16 -144.1(3) . . . . ?
N1 Si2 C15 C20 -83.4(3) . . . . ?
C14 Si2 C15 C20 152.4(3) . . . . ?
C21 Si2 C15 C20 36.3(3) . . . . ?
C20 C15 C16 C17 -0.6(5) . . . . ?
Si2 C15 C16 C17 179.8(3) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C16 C15 C20 C19 0.7(5) . . . . ?
Si2 C15 C20 C19 -179.6(3) . . . . ?
N1 Si2 C21 C22 34.9(3) . . . . ?
C14 Si2 C21 C22 160.1(2) . . . . ?
C15 Si2 C21 C22 -85.1(3) . . . . ?
N1 Si2 C21 C26 -149.5(2) . . . . ?
C14 Si2 C21 C26 -24.3(3) . . . . ?
C15 Si2 C21 C26 90.5(3) . . . . ?
C26 C21 C22 C23 0.1(4) . . . . ?
Si2 C21 C22 C23 175.9(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
Si2 C21 C26 C25 -176.0(2) . . . . ?
N2 Si3 C28 C29 -79.9(3) . . . . ?
C27 Si3 C28 C29 155.7(2) . . . . ?
C34 Si3 C28 C29 41.5(3) . . . . ?
N2 Si3 C28 C33 95.5(3) . . . . ?
C27 Si3 C28 C33 -28.8(3) . . . . ?
C34 Si3 C28 C33 -143.0(3) . . . . ?
C33 C28 C29 C30 -0.8(5) . . . . ?
Si3 C28 C29 C30 174.9(2) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C32 C33 C28 0.6(5) . . . . ?
C29 C28 C33 C32 -0.1(5) . . . . ?
Si3 C28 C33 C32 -175.7(3) . . . . ?
N2 Si3 C34 C39 -170.9(3) . . . . ?
C27 Si3 C34 C39 -44.6(3) . . . . ?
C28 Si3 C34 C39 70.2(3) . . . . ?
N2 Si3 C34 C35 14.5(3) . . . . ?
C27 Si3 C34 C35 140.8(3) . . . . ?
C28 Si3 C34 C35 -104.5(3) . . . . ?
C39 C34 C35 C36 -0.3(5) . . . . ?
Si3 C34 C35 C36 174.5(2) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C37 C38 C39 C34 0.1(7) . . . . ?
C35 C34 C39 C38 0.3(5) . . . . ?
Si3 C34 C39 C38 -174.9(3) . . . . ?
N2 Si4 C41 C46 134.7(2) . . . . ?
C40 Si4 C41 C46 5.2(3) . . . . ?
C47 Si4 C41 C46 -112.2(2) . . . . ?
Co1 Si4 C41 C46 177.97(19) . . . . ?
N2 Si4 C41 C42 -41.0(3) . . . . ?
C40 Si4 C41 C42 -170.6(2) . . . . ?
C47 Si4 C41 C42 72.1(3) . . . . ?
Co1 Si4 C41 C42 2.2(3) . . . . ?
C46 C41 C42 C43 -0.6(4) . . . . ?
Si4 C41 C42 C43 175.4(2) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C44 C45 C46 C41 -0.6(5) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
Si4 C41 C46 C45 -175.3(2) . . . . ?
C52 C47 C48 C49 1.4(5) . . . . ?
Si4 C47 C48 C49 179.1(2) . . . . ?
C47 C48 C49 C50 -1.4(5) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C49 C50 C51 C52 0.3(5) . . . . ?
C50 C51 C52 C47 -0.4(5) . . . . ?
C48 C47 C52 C51 -0.5(5) . . . . ?
Si4 C47 C52 C51 -178.3(2) . . . . ?

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
