# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound-1a
_database_code_depnum_ccdc_archive 'CCDC 1886793'
_audit_update_record             
;
2019-01-30 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_date             2019-01-23T17:50:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H30 Cl N2 O Sb Si2'
_chemical_formula_sum            'C20 H30 Cl N2 O Sb Si2'
_chemical_formula_weight         527.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8816(2)
_cell_length_b                   10.5121(3)
_cell_length_c                   12.2372(3)
_cell_angle_alpha                85.493(2)
_cell_angle_beta                 77.295(2)
_cell_angle_gamma                68.969(3)
_cell_volume                     1157.43(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    5228
_cell_measurement_theta_min      3.731
_cell_measurement_theta_max      28.893
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3516
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.059
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -14 0 0.0375
0 14 0 0.0179
-11 2 -10 0.0981
1 0 17 0.086
11 -2 10 0.1463
10 -2 -6 0.1575
-1 0 -17 0.0865
-8 2 10 0.1449
-9 -12 -9 0.0943
9 12 9 0.0943
13 1 2 0.1696
0 14 -3 0.0255
8 13 -3 0.1234
0 8 -14 0.0672
0 -9 -13 0.079
-12 -6 -12 0.1065
-4 -15 -4 0.0627
0 -11 11 0.0723


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.93

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_ub_11      0.003737
_diffrn_orient_matrix_ub_12      0.0128909
_diffrn_orient_matrix_ub_13      0.0550903
_diffrn_orient_matrix_ub_21      0.0129437
_diffrn_orient_matrix_ub_22      0.060997
_diffrn_orient_matrix_ub_23      -0.0187828
_diffrn_orient_matrix_ub_31      -0.0774254
_diffrn_orient_matrix_ub_32      0.0365921
_diffrn_orient_matrix_ub_33      0.0119461
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_number            10065
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.4133
_diffrn_reflns_theta_max         29.377
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_reflns_number_total             5341
_reflns_number_gt                4728
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5341
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb 0.94457(2) 0.84688(2) 0.13192(2) 0.01405(7) Uani 1 d . .
Cl Cl 0.79812(10) 0.73111(8) 0.07813(7) 0.0269(2) Uani 1 d . .
Si1 Si 0.63360(9) 1.01817(8) 0.31210(7) 0.01381(18) Uani 1 d . .
Si2 Si 0.82993(9) 0.73129(9) 0.38351(7) 0.01567(19) Uani 1 d . .
O O 0.6937(2) 0.8731(2) 0.37512(19) 0.0246(5) Uani 1 d . .
N1 N 0.7713(3) 1.0153(2) 0.1955(2) 0.0127(5) Uani 1 d . .
N2 N 0.9735(3) 0.7389(2) 0.2756(2) 0.0133(5) Uani 1 d . .
C1 C 0.7599(3) 1.1409(3) 0.1344(2) 0.0128(6) Uani 1 d . .
C2 C 0.6773(3) 1.1800(3) 0.0489(3) 0.0166(6) Uani 1 d . .
C3 C 0.6568(3) 1.3089(3) 0.0002(3) 0.0197(7) Uani 1 d . .
H3 H 0.6 1.3367 -0.0564 0.024 Uiso 1 calc . .
C4 C 0.7162(4) 1.3965(3) 0.0317(3) 0.0223(7) Uani 1 d . .
H4 H 0.6973 1.4848 -0.0005 0.027 Uiso 1 calc . .
C5 C 0.8042(4) 1.3543(3) 0.1115(3) 0.0220(7) Uani 1 d . .
H5 H 0.8492 1.4129 0.1312 0.026 Uiso 1 calc . .
C6 C 0.8272(4) 1.2271(3) 0.1627(3) 0.0178(7) Uani 1 d . .
C7 C 0.6153(4) 1.0875(4) 0.0058(3) 0.0263(8) Uani 1 d . .
H7A H 0.5161 1.1403 -0.0074 0.039 Uiso 1 calc . .
H7B H 0.6092 1.0161 0.0611 0.039 Uiso 1 calc . .
H7C H 0.6802 1.0455 -0.0646 0.039 Uiso 1 calc . .
C8 C 0.9282(4) 1.1869(4) 0.2457(3) 0.0335(9) Uani 1 d . .
H8A H 0.9063 1.1162 0.2958 0.05 Uiso 1 calc . .
H8B H 0.9123 1.2668 0.2898 0.05 Uiso 1 calc . .
H8C H 1.0316 1.1516 0.2053 0.05 Uiso 1 calc . .
C9 C 0.4549(4) 1.0300(4) 0.2788(3) 0.0253(8) Uani 1 d . .
H9A H 0.4703 0.9511 0.2336 0.038 Uiso 1 calc . .
H9B H 0.4169 1.1139 0.2367 0.038 Uiso 1 calc . .
H9C H 0.3831 1.0312 0.3485 0.038 Uiso 1 calc . .
C10 C 0.5988(4) 1.1593(4) 0.4081(3) 0.0244(7) Uani 1 d . .
H10A H 0.5197 1.1591 0.4725 0.037 Uiso 1 calc . .
H10B H 0.5687 1.2464 0.3684 0.037 Uiso 1 calc . .
H10C H 0.6895 1.1472 0.4343 0.037 Uiso 1 calc . .
C11 C 0.7588(4) 0.5929(3) 0.3747(3) 0.0261(8) Uani 1 d . .
H11A H 0.67 0.6052 0.4335 0.039 Uiso 1 calc . .
H11B H 0.8349 0.5048 0.3849 0.039 Uiso 1 calc . .
H11C H 0.734 0.5952 0.3012 0.039 Uiso 1 calc . .
C12 C 0.8862(4) 0.7182(4) 0.5204(3) 0.0322(9) Uani 1 d . .
H12A H 0.8959 0.804 0.5363 0.048 Uiso 1 calc . .
H12B H 0.9814 0.6437 0.5174 0.048 Uiso 1 calc . .
H12C H 0.8108 0.6998 0.5796 0.048 Uiso 1 calc . .
C13 C 1.1274(3) 0.6666(3) 0.2813(2) 0.0142(6) Uani 1 d . .
C14 C 1.1985(3) 0.5312(3) 0.2430(2) 0.0159(6) Uani 1 d . .
C15 C 1.3477(3) 0.4667(3) 0.2481(3) 0.0196(7) Uani 1 d . .
H15 H 1.3974 0.3756 0.2219 0.024 Uiso 1 calc . .
C16 C 1.4245(4) 0.5307(3) 0.2896(3) 0.0245(8) Uani 1 d . .
H16 H 1.5258 0.4842 0.2924 0.029 Uiso 1 calc . .
C17 C 1.3536(4) 0.6634(3) 0.3274(3) 0.0246(8) Uani 1 d . .
H17 H 1.407 0.7082 0.3557 0.029 Uiso 1 calc . .
C18 C 1.2041(3) 0.7329(3) 0.3247(3) 0.0196(7) Uani 1 d . .
C19 C 1.1186(4) 0.4575(3) 0.1966(3) 0.0204(7) Uani 1 d . .
H19A H 1.1902 0.3724 0.1612 0.031 Uiso 1 calc . .
H19B H 1.0668 0.515 0.1409 0.031 Uiso 1 calc . .
H19C H 1.0466 0.4368 0.2575 0.031 Uiso 1 calc . .
C20 C 1.1326(4) 0.8777(4) 0.3673(4) 0.0366(10) Uani 1 d . .
H20A H 1.1593 0.8836 0.4388 0.055 Uiso 1 calc . .
H20B H 1.0247 0.9053 0.3781 0.055 Uiso 1 calc . .
H20C H 1.1674 0.9383 0.3125 0.055 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sb N1 2.031(2) . ?
Sb N2 2.034(2) . ?
Sb Cl 2.4120(9) . ?
Si1 O 1.625(2) . ?
Si1 N1 1.735(3) . ?
Si1 C10 1.852(3) . ?
Si1 C9 1.858(3) . ?
Si2 O 1.625(2) . ?
Si2 N2 1.733(3) . ?
Si2 C11 1.848(4) . ?
Si2 C12 1.858(3) . ?
N1 C1 1.446(4) . ?
N2 C13 1.450(4) . ?
C1 C6 1.403(4) . ?
C1 C2 1.414(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.500(4) . ?
C3 C4 1.372(5) . ?
C3 H3 0.95 . ?
C4 C5 1.390(5) . ?
C4 H4 0.95 . ?
C5 C6 1.395(4) . ?
C5 H5 0.95 . ?
C6 C8 1.510(4) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C18 1.399(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.398(4) . ?
C14 C19 1.500(4) . ?
C15 C16 1.371(5) . ?
C15 H15 0.95 . ?
C16 C17 1.381(5) . ?
C16 H16 0.95 . ?
C17 C18 1.400(4) . ?
C17 H17 0.95 . ?
C18 C20 1.510(5) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?

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 Sb N2 99.62(9) . . ?
N1 Sb Cl 96.17(7) . . ?
N2 Sb Cl 95.10(7) . . ?
O Si1 N1 106.12(12) . . ?
O Si1 C10 109.65(14) . . ?
N1 Si1 C10 111.37(14) . . ?
O Si1 C9 106.48(15) . . ?
N1 Si1 C9 114.30(14) . . ?
C10 Si1 C9 108.71(16) . . ?
O Si2 N2 105.06(12) . . ?
O Si2 C11 106.22(14) . . ?
N2 Si2 C11 116.15(15) . . ?
O Si2 C12 110.81(16) . . ?
N2 Si2 C12 110.02(15) . . ?
C11 Si2 C12 108.46(17) . . ?
Si1 O Si2 147.90(16) . . ?
C1 N1 Si1 118.16(19) . . ?
C1 N1 Sb 116.38(19) . . ?
Si1 N1 Sb 125.38(13) . . ?
C13 N2 Si2 121.75(19) . . ?
C13 N2 Sb 114.05(18) . . ?
Si2 N2 Sb 124.20(12) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 N1 119.8(2) . . ?
C2 C1 N1 120.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 118.9(3) . . ?
C1 C2 C7 122.7(3) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C8 117.6(3) . . ?
C1 C6 C8 122.6(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.5(3) . . ?
C18 C13 N2 119.4(3) . . ?
C14 C13 N2 120.1(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 120.4(3) . . ?
C13 C14 C19 121.6(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.0(3) . . ?
C13 C18 C20 122.5(3) . . ?
C17 C18 C20 118.5(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?



#===END
####################################################################### 
# 
# 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_Compound-2a
_database_code_depnum_ccdc_archive 'CCDC 1886795'
_audit_update_record             
;
2019-01-30 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_date             2019-01-23T17:54:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H31 N2 O Sb Si2'
_chemical_formula_sum            'C20 H31 N2 O Sb Si2'
_chemical_formula_weight         493.4

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6028(5)
_cell_length_b                   11.5896(8)
_cell_length_c                   13.8020(7)
_cell_angle_alpha                99.459(5)
_cell_angle_beta                 100.012(5)
_cell_angle_gamma                107.557(6)
_cell_volume                     1110.98(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    5427
_cell_measurement_theta_min      3.794
_cell_measurement_theta_max      28.961
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 5 6 0.0765
4 2 15 0.0635
2 -5 -17 0.0497
10 -8 -7 0.0783
-4 -2 -14 0.0431
-2 -9 -11 0.0407
-4 6 17 0.0627
1 15 -8 0.038
3 5 -19 0.0526
-2 15 3 0.0475
6 -15 -1 0.0538
4 -12 14 0.0481
7 -3 11 0.0654
4 12 -4 0.0422
2 13 5 0.0448
-2 5 17 0.0559
6 10 -11 0.0517
-1 -15 8 0.0286
-1 9 -17 0.03
-3 15 -9 0.0361
-5 14 6 0.047


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0140454
_diffrn_orient_matrix_ub_12      0.0502829
_diffrn_orient_matrix_ub_13      -0.0195587
_diffrn_orient_matrix_ub_21      -0.0997091
_diffrn_orient_matrix_ub_22      -0.0306201
_diffrn_orient_matrix_ub_23      -0.0115505
_diffrn_orient_matrix_ub_31      -0.0029395
_diffrn_orient_matrix_ub_32      0.0297768
_diffrn_orient_matrix_ub_33      0.0485876
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_number            8554
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.3731
_diffrn_reflns_theta_max         26.3715
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             4543
_reflns_number_gt                4181
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.7472P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4543
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.095

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb 0.72530(3) 0.53632(2) 0.64433(2) 0.01441(7) Uani 1 d . .
H1A H 0.878(5) 0.515(3) 0.567(2) 0.036(10) Uiso 1 d . .
Si1 Si 1.01944(11) 0.42366(7) 0.76617(6) 0.01336(17) Uani 1 d . .
Si2 Si 1.15147(11) 0.70704(7) 0.78231(6) 0.01272(17) Uani 1 d . .
O O 1.1413(3) 0.57216(19) 0.80476(15) 0.0187(4) Uani 1 d . .
N1 N 0.7854(3) 0.4132(2) 0.72361(16) 0.0128(5) Uani 1 d . .
N2 N 0.9188(3) 0.6969(2) 0.73817(16) 0.0121(5) Uani 1 d . .
C1 C 0.6274(4) 0.3100(3) 0.7279(2) 0.0124(6) Uani 1 d . .
C2 C 0.5381(4) 0.2092(3) 0.6438(2) 0.0151(6) Uani 1 d . .
C3 C 0.3883(4) 0.1089(3) 0.6500(2) 0.0191(6) Uani 1 d . .
H3 H 0.3278 0.0412 0.5928 0.023 Uiso 1 calc . .
C4 C 0.3256(4) 0.1057(3) 0.7380(2) 0.0206(7) Uani 1 d . .
H4 H 0.2243 0.036 0.742 0.025 Uiso 1 calc . .
C5 C 0.4129(4) 0.2057(3) 0.8203(2) 0.0192(6) Uani 1 d . .
H5 H 0.3707 0.2036 0.881 0.023 Uiso 1 calc . .
C6 C 0.5599(4) 0.3088(3) 0.8164(2) 0.0155(6) Uani 1 d . .
C7 C 0.6028(5) 0.2096(3) 0.5460(2) 0.0224(7) Uani 1 d . .
H7A H 0.5417 0.1271 0.5003 0.034 Uiso 1 calc . .
H7B H 0.741 0.2304 0.5604 0.034 Uiso 1 calc . .
H7C H 0.5675 0.2715 0.5141 0.034 Uiso 1 calc . .
C8 C 0.6387(5) 0.4190(3) 0.9058(2) 0.0257(7) Uani 1 d . .
H8A H 0.5568 0.47 0.903 0.039 Uiso 1 calc . .
H8B H 0.767 0.4689 0.9039 0.039 Uiso 1 calc . .
H8C H 0.6436 0.3897 0.9685 0.039 Uiso 1 calc . .
C9 C 1.1195(5) 0.3583(3) 0.6659(2) 0.0261(7) Uani 1 d . .
H9A H 1.0912 0.3905 0.6058 0.039 Uiso 1 calc . .
H9B H 1.0627 0.2674 0.6484 0.039 Uiso 1 calc . .
H9C H 1.2574 0.3824 0.6904 0.039 Uiso 1 calc . .
C10 C 1.0476(4) 0.3483(3) 0.8726(2) 0.0205(7) Uani 1 d . .
H10A H 1.1831 0.3677 0.9019 0.031 Uiso 1 calc . .
H10B H 0.9863 0.258 0.8482 0.031 Uiso 1 calc . .
H10C H 0.9885 0.379 0.9241 0.031 Uiso 1 calc . .
C11 C 1.2959(4) 0.7346(3) 0.6878(2) 0.0220(7) Uani 1 d . .
H11A H 1.4158 0.7207 0.7103 0.033 Uiso 1 calc . .
H11B H 1.3225 0.8205 0.6805 0.033 Uiso 1 calc . .
H11C H 1.2258 0.6772 0.6225 0.033 Uiso 1 calc . .
C12 C 1.2675(4) 0.8286(3) 0.9009(2) 0.0216(7) Uani 1 d . .
H12A H 1.2016 0.8066 0.9538 0.032 Uiso 1 calc . .
H12B H 1.2618 0.9088 0.8894 0.032 Uiso 1 calc . .
H12C H 1.4005 0.8347 0.9223 0.032 Uiso 1 calc . .
C13 C 0.8573(4) 0.8030(3) 0.7509(2) 0.0133(6) Uani 1 d . .
C14 C 0.8480(4) 0.8683(3) 0.6744(2) 0.0152(6) Uani 1 d . .
C15 C 0.7937(4) 0.9723(3) 0.6895(2) 0.0204(7) Uani 1 d . .
H15 H 0.7872 1.0165 0.6375 0.024 Uiso 1 calc . .
C16 C 0.7487(4) 1.0131(3) 0.7785(2) 0.0238(7) Uani 1 d . .
H16 H 0.7115 1.0846 0.7878 0.029 Uiso 1 calc . .
C17 C 0.7581(4) 0.9488(3) 0.8537(2) 0.0208(7) Uani 1 d . .
H17 H 0.7294 0.9777 0.9155 0.025 Uiso 1 calc . .
C18 C 0.8088(4) 0.8428(3) 0.8411(2) 0.0165(6) Uani 1 d . .
C19 C 0.8964(5) 0.8271(3) 0.5757(2) 0.0231(7) Uani 1 d . .
H19A H 1.0139 0.8078 0.5895 0.035 Uiso 1 calc . .
H19B H 0.9138 0.894 0.5393 0.035 Uiso 1 calc . .
H19C H 0.7928 0.7529 0.5343 0.035 Uiso 1 calc . .
C20 C 0.8012(5) 0.7705(3) 0.9228(2) 0.0255(7) Uani 1 d . .
H20A H 0.8613 0.8282 0.9891 0.038 Uiso 1 calc . .
H20B H 0.8688 0.7115 0.9119 0.038 Uiso 1 calc . .
H20C H 0.6684 0.725 0.9206 0.038 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sb N1 2.044(2) . ?
Sb N2 2.049(2) . ?
Sb H1A 1.75(3) . ?
Si1 O 1.634(2) . ?
Si1 N1 1.735(2) . ?
Si1 C10 1.841(3) . ?
Si1 C9 1.854(3) . ?
Si2 O 1.625(2) . ?
Si2 N2 1.729(2) . ?
Si2 C11 1.853(3) . ?
Si2 C12 1.853(3) . ?
N1 C1 1.434(3) . ?
N2 C13 1.437(3) . ?
C1 C6 1.406(4) . ?
C1 C2 1.406(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.515(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.95 . ?
C4 C5 1.384(4) . ?
C4 H4 0.95 . ?
C5 C6 1.384(4) . ?
C5 H5 0.95 . ?
C6 C8 1.508(4) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.400(4) . ?
C13 C18 1.405(4) . ?
C14 C15 1.384(4) . ?
C14 C19 1.512(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.95 . ?
C16 C17 1.378(4) . ?
C16 H16 0.95 . ?
C17 C18 1.389(4) . ?
C17 H17 0.95 . ?
C18 C20 1.510(4) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?

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 Sb N2 98.30(9) . . ?
N1 Sb H1A 91.5(11) . . ?
N2 Sb H1A 94.4(12) . . ?
O Si1 N1 105.90(11) . . ?
O Si1 C10 109.12(13) . . ?
N1 Si1 C10 111.63(13) . . ?
O Si1 C9 107.48(14) . . ?
N1 Si1 C9 113.42(13) . . ?
C10 Si1 C9 109.09(15) . . ?
O Si2 N2 105.87(11) . . ?
O Si2 C11 107.22(13) . . ?
N2 Si2 C11 113.03(13) . . ?
O Si2 C12 109.23(13) . . ?
N2 Si2 C12 111.42(13) . . ?
C11 Si2 C12 109.85(15) . . ?
Si2 O Si1 142.78(14) . . ?
C1 N1 Si1 122.70(19) . . ?
C1 N1 Sb 116.82(17) . . ?
Si1 N1 Sb 119.80(13) . . ?
C13 N2 Si2 122.80(19) . . ?
C13 N2 Sb 115.97(17) . . ?
Si2 N2 Sb 120.51(12) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 N1 120.3(2) . . ?
C2 C1 N1 120.5(2) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C7 119.7(3) . . ?
C1 C2 C7 120.6(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C8 119.2(3) . . ?
C1 C6 C8 121.6(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 N2 120.4(2) . . ?
C18 C13 N2 119.9(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C19 119.5(3) . . ?
C13 C14 C19 121.1(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.0(3) . . ?
C17 C18 C20 118.9(3) . . ?
C13 C18 C20 122.1(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?



# END of CIF

#===END
####################################################################### 
# 
# 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_Compound-2a-neutron
_database_code_depnum_ccdc_archive 'CCDC 1886796'
_audit_update_record             
;
2019-01-30 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.6028(5)
_cell_length_b                   11.5896(8)
_cell_length_c                   13.8020(7)
_cell_angle_alpha                99.459(5)
_cell_angle_beta                 100.012(5)
_cell_angle_gamma                107.557(6)
_cell_volume                     1110.98(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6484
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.7409
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.3600
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.8050
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sb 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.5700
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4.1507
'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C20 H31 N2 O1 Sb1 Si2 
# Dc =      1.47 Fooo =    108.00 Mu =     13.61 M =    493.40
# Found Formula = C20 H31 N2 O1 Sb1 Si2 
# Dc =      1.47 FOOO =    108.00 Mu =     13.61 M =    493.40

_chemical_formula_sum            'C20 H31 N2 O1 Sb1 Si2'
_chemical_formula_moiety         'C20 H31 N2 O1 Sb1 Si2'
_chemical_compound_source        ?
_chemical_formula_weight         493.40


_cell_measurement_reflns_used    5427
_cell_measurement_theta_min      4
_cell_measurement_theta_max      29
_cell_measurement_temperature    120

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.300
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_max          0.500

_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             108
_exptl_absorpt_coefficient_mu    0.0

# Sheldrick geometric approximatio 0.58 0.66 
_exptl_absorpt_correction_type   none
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     0.85
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'MAATEL/ANSTO control program'
_computing_cell_refinement       'LaueG (Piltz, 2011)'
_computing_data_reduction        
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
_computing_structure_solution    
;\
heavy atom positions from X-rayÂ diffraction used as starting model for neutron\
structure refinement\
;
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_measurement_details      '20 images, exposure time   100 minutes'
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            9118
_reflns_number_total             1801
_diffrn_reflns_av_R_equivalents  0.079
# Value for reflections used >4sig
_diffrn_reflns_av_unetI/netI     0.2989
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1801 


_diffrn_reflns_theta_min         0.000
_diffrn_reflns_theta_max         57.91
_diffrn_measured_fraction_theta_max 0.775

_diffrn_reflns_theta_full        57.80
_diffrn_measured_fraction_theta_full 0.775


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -7
_reflns_limit_h_max              7
_reflns_limit_k_min              -11
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.63
_refine_diff_density_max         0.58


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         875
_refine_ls_number_restraints     288
_refine_ls_number_parameters     489
_oxford_refine_ls_R_factor_ref   0.0509
_refine_ls_wR_factor_ref         0.0537
_refine_ls_goodness_of_fit_ref   1.4721
_refine_ls_shift/su_max          0.0007899
_refine_ls_shift/su_mean         0.0000893

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 1.000
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: off
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 7.9 ( 6.7)%  wR2 =10.0 ( 8.1)%  GOOF = 1.2  (  1922 reflns > 4 sig)
    R =22.8 (21.4)%  wR2 =18.6 (17.1)%  GOOF = 1.1  (all  9118 reflns)
  Summary of refineable correction factors:
    File scale factor    min=-34.1%  max= 83.2%  ave=  7.0%  st.dev.= 34.4%
    Wavelength spectra   min= -7.9%  max=  7.4%  ave= -1.8%  st.dev.=  3.1%
    Refined efficiency   min= -8.9%  max= 24.6%  ave= -0.3%  st.dev.=  8.1%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1796
_refine_ls_R_factor_all          0.1572
_refine_ls_wR_factor_all         0.1429

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     >2sigma(I)
_reflns_number_gt                1031
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_gt          0.0624

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 5.48 -4.54 2.29 
;

# Insert your own references if required - in alphabetical order 

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

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sb1 Sb 0.7262(14) 0.5358(10) 0.6442(7) 0.0202 1.0000 Uani . U . . . .
H1 H 0.875(3) 0.5236(19) 0.5650(13) 0.0496 1.0000 Uani . . . . . .
Si1 Si 1.0176(17) 0.4224(13) 0.7646(9) 0.0184 1.0000 Uani . U . . . .
Si2 Si 1.151(2) 0.7054(13) 0.7825(10) 0.0221 1.0000 Uani . U . . . .
O1 O 1.1421(14) 0.5717(10) 0.8049(7) 0.0251 1.0000 Uani . U . . . .
N1 N 0.7856(8) 0.4136(6) 0.7237(4) 0.0199 1.0000 Uani . U . . . .
N2 N 0.9175(9) 0.6963(6) 0.7380(4) 0.0243 1.0000 Uani . U . . . .
C1 C 0.6267(11) 0.3116(8) 0.7283(6) 0.0183 1.0000 Uani . U . . . .
C2 C 0.5393(12) 0.2101(9) 0.6435(6) 0.0210 1.0000 Uani . U . . . .
C3 C 0.3872(13) 0.1091(10) 0.6504(7) 0.0229 1.0000 Uani . U . . . .
C4 C 0.3234(14) 0.1051(10) 0.7370(6) 0.0247 1.0000 Uani . U . . . .
C5 C 0.4101(14) 0.2062(9) 0.8220(8) 0.0261 1.0000 Uani . U . . . .
C6 C 0.5598(12) 0.3094(8) 0.8164(6) 0.0222 1.0000 Uani . U . . . .
C7 C 0.6023(19) 0.2098(13) 0.5450(9) 0.0274 1.0000 Uani . U . . . .
C8 C 0.6385(11) 0.4190(8) 0.9067(6) 0.0354 1.0000 Uani . U . . . .
C9 C 1.119(2) 0.3590(16) 0.6643(10) 0.0397 1.0000 Uani . U . . . .
C10 C 1.044(2) 0.3480(14) 0.8745(10) 0.0362 1.0000 Uani . U . . . .
C11 C 1.2976(18) 0.7358(13) 0.6884(9) 0.0289 1.0000 Uani . U . . . .
C12 C 1.270(2) 0.8311(13) 0.9014(8) 0.0325 1.0000 Uani . U . . . .
C13 C 0.8560(11) 0.8017(8) 0.7507(6) 0.0194 1.0000 Uani . U . . . .
C14 C 0.8480(12) 0.8676(10) 0.6729(6) 0.0271 1.0000 Uani . U . . . .
C15 C 0.7941(12) 0.9723(11) 0.6881(8) 0.0289 1.0000 Uani . U . . . .
C16 C 0.7481(14) 1.0140(12) 0.7772(7) 0.0272 1.0000 Uani . U . . . .
C17 C 0.7559(13) 0.9476(9) 0.8532(8) 0.0266 1.0000 Uani . U . . . .
C18 C 0.8089(12) 0.8431(9) 0.8411(6) 0.0245 1.0000 Uani . U . . . .
C19 C 0.895(2) 0.8253(17) 0.5749(9) 0.0412 1.0000 Uani . U . . . .
C20 C 0.8029(18) 0.7700(13) 0.9216(8) 0.0283 1.0000 Uani . U . . . .
H31 H 0.325(3) 0.029(2) 0.5842(16) 0.0426 1.0000 Uani . U . . . .
H41 H 0.213(3) 0.022(2) 0.7451(15) 0.0532 1.0000 Uani . . . . . .
H51 H 0.357(3) 0.2032(18) 0.8859(19) 0.0467 1.0000 Uani . . . . . .
H71 H 0.529(3) 0.119(3) 0.4917(18) 0.0677 1.0000 Uani . U . . . .
H72 H 0.563(4) 0.271(3) 0.5056(18) 0.0707 1.0000 Uani . U . . . .
H73 H 0.753(4) 0.228(2) 0.5580(16) 0.0761 1.0000 Uani . U . . . .
H91 H 1.056(4) 0.258(4) 0.6407(19) 0.0864 1.0000 Uani . . . . . .
H92 H 1.094(3) 0.392(2) 0.5975(18) 0.0594 1.0000 Uani . . . . . .
H93 H 1.272(4) 0.383(3) 0.6932(17) 0.0807 1.0000 Uani . . . . . .
H101 H 1.194(3) 0.365(2) 0.9006(18) 0.0596 1.0000 Uani . . . . . .
H102 H 0.982(4) 0.248(3) 0.8480(19) 0.0718 1.0000 Uani . U . . . .
H103 H 0.997(3) 0.376(3) 0.932(2) 0.0689 1.0000 Uani . . . . . .
H111 H 1.327(4) 0.825(3) 0.6750(17) 0.0623 1.0000 Uani . U . . . .
H112 H 1.432(3) 0.725(2) 0.7153(18) 0.0629 1.0000 Uani . . . . . .
H113 H 1.224(3) 0.666(2) 0.6161(16) 0.0499 1.0000 Uani . . . . . .
H121 H 1.407(5) 0.836(3) 0.922(2) 0.0917 1.0000 Uani . . . . . .
H122 H 1.259(4) 0.914(4) 0.892(2) 0.0884 1.0000 Uani . . . . . .
H123 H 1.203(4) 0.809(3) 0.960(2) 0.0854 1.0000 Uani . . . . . .
H151 H 0.791(3) 1.022(2) 0.630(2) 0.0528 1.0000 Uani . . . . . .
H161 H 0.700(3) 1.092(3) 0.7865(18) 0.0546 1.0000 Uani . . . . . .
H171 H 0.722(2) 0.9829(18) 0.9212(17) 0.0435 1.0000 Uani . . . . . .
H191 H 0.797(5) 0.744(3) 0.533(2) 0.0635 1.0000 Uani . U . . . .
H192 H 0.919(4) 0.900(3) 0.5343(18) 0.0699 1.0000 Uani . U . . . .
H193 H 1.027(4) 0.806(2) 0.5839(15) 0.0600 1.0000 Uani . U . . . .
H201 H 0.867(5) 0.837(3) 1.000(2) 0.1125 1.0000 Uani . . . . . .
H202 H 0.860(4) 0.701(3) 0.9130(17) 0.0710 1.0000 Uani . . . . . .
H203 H 0.653(5) 0.718(3) 0.921(3) 0.1074 1.0000 Uani . . . . . .
H81 H 0.7532 0.4906 0.8922 0.042(5) 0.35(4) Uiso R U P . . .
H82 H 0.6904 0.3905 0.9735 0.042(5) 0.35(4) Uiso R . P . . .
H83 H 0.5264 0.4550 0.9184 0.042(5) 0.35(4) Uiso R . P . . .
H8 H 0.6567 0.4453 0.9280 0.042(5) 1.95(11) Uiso R . P . . .

# special_uiso is a measure of the thickness of the shape
# special_size is the length of the line
# or the radius of the annulus or sphere
# special_declination and azimuth define the direction
# of the line or normal to the annulus
# Because CHECKCIF rejects occupancies greater than unity
# it will generate incorrect formulae, and derived values
loop_
_oxford_atom_site_label
_oxford_atom_site_special_uiso
_oxford_atom_site_special_size
_oxford_atom_site_special_declination
_oxford_atom_site_special_azimuth
_oxford_atom_site_special_shape
H8 0.042(5) 1.0183 -1.2769 0.6336 Annulus

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.771(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 . H1 . 1.73(2) no
Sb1 . N1 . 2.034(12) yes
Sb1 . N2 . 2.043(12) yes
Si1 . O1 . 1.647(18) yes
Si1 . N1 . 1.722(13) yes
Si1 . C9 . 1.851(16) yes
Si1 . C10 . 1.874(16) yes
Si2 . O1 . 1.613(19) yes
Si2 . N2 . 1.741(15) yes
Si2 . C11 . 1.862(16) yes
Si2 . C12 . 1.881(18) yes
N1 . C1 . 1.432(11) yes
N2 . C13 . 1.430(11) yes
C1 . C2 . 1.414(12) yes
C1 . C6 . 1.398(11) yes
C2 . C3 . 1.405(13) yes
C2 . C7 . 1.518(14) yes
C3 . C4 . 1.368(13) yes
C3 . H31 . 1.11(3) no
C4 . C5 . 1.413(14) yes
C4 . H41 . 1.10(3) no
C5 . C6 . 1.404(13) yes
C5 . H51 . 1.03(3) no
C6 . C8 . 1.513(12) yes
C7 . H71 . 1.10(3) no
C7 . H72 . 1.04(5) no
C7 . H73 . 1.08(4) no
C8 . H81 . 1.080 no
C8 . H82 . 1.080 no
C8 . H83 . 1.080 no
C9 . H91 . 1.09(6) no
C9 . H92 . 1.06(3) no
C9 . H93 . 1.09(4) no
C10 . H101 . 1.07(3) no
C10 . H102 . 1.08(4) no
C10 . H103 . 0.97(4) no
C11 . H111 . 1.05(4) no
C11 . H112 . 1.07(4) no
C11 . H113 . 1.11(3) no
C12 . H121 . 1.02(5) no
C12 . H122 . 1.01(6) no
C12 . H123 . 1.05(4) no
C13 . C14 . 1.418(12) yes
C13 . C18 . 1.406(12) yes
C14 . C15 . 1.390(14) yes
C14 . C19 . 1.502(15) yes
C15 . C16 . 1.387(15) yes
C15 . H151 . 1.06(4) no
C16 . C17 . 1.402(15) yes
C16 . H161 . 1.07(4) no
C17 . C18 . 1.382(14) yes
C17 . H171 . 1.07(3) no
C18 . C20 . 1.503(15) yes
C19 . H191 . 1.01(5) no
C19 . H192 . 1.10(4) no
C19 . H193 . 1.08(4) no
C20 . H201 . 1.15(4) no
C20 . H202 . 1.02(5) no
C20 . H203 . 1.11(4) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1 . Sb1 . N1 . 95.6(9) no
H1 . Sb1 . N2 . 93.6(8) no
N1 . Sb1 . N2 . 98.3(5) yes
O1 . Si1 . N1 . 105.9(8) yes
O1 . Si1 . C9 . 107.0(9) yes
N1 . Si1 . C9 . 114.3(8) yes
O1 . Si1 . C10 . 107.7(8) yes
N1 . Si1 . C10 . 110.8(8) yes
C9 . Si1 . C10 . 110.8(10) yes
O1 . Si2 . N2 . 106.6(8) yes
O1 . Si2 . C11 . 107.9(9) yes
N2 . Si2 . C11 . 113.0(8) yes
O1 . Si2 . C12 . 110.1(9) yes
N2 . Si2 . C12 . 111.0(9) yes
C11 . Si2 . C12 . 108.3(9) yes
Si1 . O1 . Si2 . 141.8(9) yes
Sb1 . N1 . Si1 . 119.8(6) yes
Sb1 . N1 . C1 . 116.4(6) yes
Si1 . N1 . C1 . 122.9(7) yes
Sb1 . N2 . Si2 . 119.7(6) yes
Sb1 . N2 . C13 . 116.3(6) yes
Si2 . N2 . C13 . 123.3(7) yes
N1 . C1 . C2 . 119.6(7) yes
N1 . C1 . C6 . 120.9(7) yes
C2 . C1 . C6 . 119.5(7) yes
C1 . C2 . C3 . 118.8(8) yes
C1 . C2 . C7 . 121.6(9) yes
C3 . C2 . C7 . 119.6(9) yes
C2 . C3 . C4 . 122.0(9) yes
C2 . C3 . H31 . 117.5(12) no
C4 . C3 . H31 . 120.4(13) no
C3 . C4 . C5 . 119.4(10) yes
C3 . C4 . H41 . 122.3(13) no
C5 . C4 . H41 . 118.1(13) no
C4 . C5 . C6 . 119.7(9) yes
C4 . C5 . H51 . 118.5(13) no
C6 . C5 . H51 . 121.8(13) no
C5 . C6 . C1 . 120.5(8) yes
C5 . C6 . C8 . 117.7(7) yes
C1 . C6 . C8 . 121.7(8) yes
C2 . C7 . H71 . 110.4(16) no
C2 . C7 . H72 . 113.4(15) no
H71 . C7 . H72 . 103(2) no
C2 . C7 . H73 . 110.7(15) no
H71 . C7 . H73 . 108(2) no
H72 . C7 . H73 . 111(2) no
C6 . C8 . H81 . 109.5 no
C6 . C8 . H82 . 110.3 no
H81 . C8 . H82 . 109.5 no
C6 . C8 . H83 . 108.6 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
Si1 . C9 . H91 . 111.3(18) no
Si1 . C9 . H92 . 113.1(16) no
H91 . C9 . H92 . 106(2) no
Si1 . C9 . H93 . 109.3(16) no
H91 . C9 . H93 . 108(3) no
H92 . C9 . H93 . 109(2) no
Si1 . C10 . H101 . 106.7(15) no
Si1 . C10 . H102 . 109.3(15) no
H101 . C10 . H102 . 104(2) no
Si1 . C10 . H103 . 117.4(16) no
H101 . C10 . H103 . 108(2) no
H102 . C10 . H103 . 110(3) no
Si2 . C11 . H111 . 114.2(16) no
Si2 . C11 . H112 . 109.0(15) no
H111 . C11 . H112 . 107(2) no
Si2 . C11 . H113 . 109.0(14) no
H111 . C11 . H113 . 109(2) no
H112 . C11 . H113 . 108(2) no
Si2 . C12 . H121 . 107.7(18) no
Si2 . C12 . H122 . 111.3(17) no
H121 . C12 . H122 . 112(3) no
Si2 . C12 . H123 . 110.4(17) no
H121 . C12 . H123 . 109(3) no
H122 . C12 . H123 . 107(3) no
N2 . C13 . C14 . 119.9(7) yes
N2 . C13 . C18 . 120.4(7) yes
C14 . C13 . C18 . 119.6(8) yes
C13 . C14 . C15 . 119.0(9) yes
C13 . C14 . C19 . 121.1(10) yes
C15 . C14 . C19 . 119.9(9) yes
C14 . C15 . C16 . 121.7(12) yes
C14 . C15 . H151 . 118.4(15) no
C16 . C15 . H151 . 119.8(15) no
C15 . C16 . C17 . 118.6(13) yes
C15 . C16 . H161 . 121.1(16) no
C17 . C16 . H161 . 120.1(16) no
C16 . C17 . C18 . 121.4(11) yes
C16 . C17 . H171 . 116.7(16) no
C18 . C17 . H171 . 121.8(16) no
C13 . C18 . C17 . 119.6(9) yes
C13 . C18 . C20 . 120.6(10) yes
C17 . C18 . C20 . 119.6(10) yes
C14 . C19 . H191 . 111.7(17) no
C14 . C19 . H192 . 109.7(18) no
H191 . C19 . H192 . 114(2) no
C14 . C19 . H193 . 114.0(16) no
H191 . C19 . H193 . 104(2) no
H192 . C19 . H193 . 104(2) no
C18 . C20 . H201 . 109.8(19) no
C18 . C20 . H202 . 116.0(15) no
H201 . C20 . H202 . 112(3) no
C18 . C20 . H203 . 110.3(19) no
H201 . C20 . H203 . 107(3) no
H202 . C20 . H203 . 102(3) no



#===END
####################################################################### 
# 
# 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_Compound-2b
_database_code_depnum_ccdc_archive 'CCDC 1886797'
_audit_update_record             
;
2019-01-30 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_date             2019-01-23T18:04:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C28 H47 N2 O Sb Si2), C6 H14'
_chemical_formula_sum            'C62 H108 N4 O2 Sb2 Si4'
_chemical_formula_weight         1297.40

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3588(2)
_cell_length_b                   16.8810(4)
_cell_length_c                   17.0204(4)
_cell_angle_alpha                73.916(2)
_cell_angle_beta                 84.8280(16)
_cell_angle_gamma                85.4219(16)
_cell_volume                     3392.47(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    16792
_cell_measurement_theta_min      3.474
_cell_measurement_theta_max      29.014
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3093
_exptl_crystal_size_mid          0.2429
_exptl_crystal_size_min          0.1483
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 -3 -9 0.1163
4 -15 -20 0.0914
-7 -17 -20 0.1013
-17 -2 3 0.1172
-9 12 18 0.1284
13 15 15 0.1292
16 -5 7 0.1196
16 -4 -7 0.1349
-2 2 -22 0.0703
-14 5 -13 0.091
-11 13 13 0.1275
-16 -2 7 0.1171
-15 -12 2 0.136
-5 -24 -9 0.1274
1 -23 -11 0.1041
-6 20 13 0.146
13 16 1 0.1608
-2 3 23 0.0775
-3 -2 -23 0.0679
6 2 23 0.0787
17 -2 4 0.1144
-13 0 -15 0.0911
-4 -5 20 0.0806
1 -7 20 0.0745
-11 9 -12 0.1038
-3 8 -19 0.0853
16 -8 1 0.1186
0 -21 5 0.0931
12 -15 -6 0.1191
-12 -5 -18 0.0867
-9 -6 -22 0.0684
16 2 11 0.1057
4 11 24 0.1034
16 7 12 0.1034


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.952

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_ub_11      0.0214413
_diffrn_orient_matrix_ub_12      0.0239307
_diffrn_orient_matrix_ub_13      0.0226091
_diffrn_orient_matrix_ub_21      0.0116273
_diffrn_orient_matrix_ub_22      -0.0364128
_diffrn_orient_matrix_ub_23      0.0314976
_diffrn_orient_matrix_ub_31      0.0523153
_diffrn_orient_matrix_ub_32      -0.0044828
_diffrn_orient_matrix_ub_33      -0.0196784
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_number            17238
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.454
_diffrn_reflns_theta_max         29.5268
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.833
_reflns_number_total             15797
_reflns_number_gt                13585
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+1.5501P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15797
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.26023(2) 0.25071(2) 0.29598(2) 0.01379(4) Uani 1 d . .
H1A H 0.271(2) 0.2786(16) 0.3811(15) 0.031(7) Uiso 1 d . .
Sb2 Sb -0.01402(2) 0.28128(2) 0.69239(2) 0.01499(4) Uani 1 d . .
H2A H -0.045(2) 0.3740(16) 0.6295(16) 0.034(7) Uiso 1 d . .
Si1 Si 0.44364(5) 0.10226(4) 0.37473(4) 0.01434(12) Uani 1 d . .
Si2 Si 0.21013(4) 0.09235(4) 0.45299(4) 0.01365(12) Uani 1 d . .
Si3 Si -0.11665(4) 0.38816(4) 0.81753(4) 0.01335(12) Uani 1 d . .
Si4 Si 0.13442(5) 0.37145(4) 0.79507(4) 0.01458(12) Uani 1 d . .
O1 O 0.34332(11) 0.09331(9) 0.44562(9) 0.0154(3) Uani 1 d . .
O2 O 0.01085(11) 0.41084(9) 0.80784(9) 0.0177(3) Uani 1 d . .
N1 N 0.41168(13) 0.19139(11) 0.29941(10) 0.0122(4) Uani 1 d . .
N2 N 0.17186(13) 0.15200(11) 0.35807(10) 0.0114(3) Uani 1 d . .
N3 N -0.11500(13) 0.29680(11) 0.78952(10) 0.0130(4) Uani 1 d . .
N4 N 0.12824(13) 0.31465(11) 0.72488(10) 0.0125(4) Uani 1 d . .
C1 C 0.49626(16) 0.23320(13) 0.24234(13) 0.0133(4) Uani 1 d . .
C2 C 0.52293(17) 0.21386(13) 0.16743(13) 0.0162(4) Uani 1 d . .
C3 C 0.61075(18) 0.25087(15) 0.11689(14) 0.0214(5) Uani 1 d . .
H3 H 0.6298 0.2375 0.0666 0.026 Uiso 1 calc . .
C4 C 0.67054(19) 0.30645(16) 0.13828(15) 0.0255(5) Uani 1 d . .
H4 H 0.7315 0.3295 0.1039 0.031 Uiso 1 calc . .
C5 C 0.64090(18) 0.32836(15) 0.21014(14) 0.0217(5) Uani 1 d . .
H5 H 0.6806 0.3681 0.2237 0.026 Uiso 1 calc . .
C6 C 0.55403(16) 0.29342(13) 0.26306(13) 0.0148(4) Uani 1 d . .
C7 C 0.45700(19) 0.15735(15) 0.13783(14) 0.0215(5) Uani 1 d . .
H7 H 0.4039 0.1311 0.1837 0.026 Uiso 1 calc . .
C8 C 0.3925(2) 0.20691(18) 0.06550(16) 0.0373(7) Uani 1 d . .
H8C H 0.4431 0.2332 0.0197 0.056 Uiso 1 calc . .
H8B H 0.3448 0.2494 0.0823 0.056 Uiso 1 calc . .
H8A H 0.3484 0.1698 0.0483 0.056 Uiso 1 calc . .
C9 C 0.5282(2) 0.08838(17) 0.11312(18) 0.0394(7) Uani 1 d . .
H9C H 0.5728 0.0592 0.1582 0.059 Uiso 1 calc . .
H9B H 0.5757 0.1123 0.0644 0.059 Uiso 1 calc . .
H9A H 0.4817 0.0495 0.101 0.059 Uiso 1 calc . .
C10 C 0.51896(17) 0.32446(14) 0.33762(13) 0.0160(4) Uani 1 d . .
H10 H 0.4667 0.2854 0.3737 0.019 Uiso 1 calc . .
C11 C 0.45875(19) 0.40951(15) 0.30980(16) 0.0257(5) Uani 1 d . .
H11C H 0.3984 0.4058 0.2776 0.039 Uiso 1 calc . .
H11B H 0.5092 0.4494 0.2761 0.039 Uiso 1 calc . .
H11A H 0.4302 0.4276 0.358 0.039 Uiso 1 calc . .
C12 C 0.61276(18) 0.32975(16) 0.38831(15) 0.0244(5) Uani 1 d . .
H12C H 0.6635 0.3696 0.3549 0.037 Uiso 1 calc . .
H12B H 0.6509 0.2753 0.406 0.037 Uiso 1 calc . .
H12A H 0.584 0.3477 0.4365 0.037 Uiso 1 calc . .
C13 C 0.4571(2) 0.00839(15) 0.33710(16) 0.0287(6) Uani 1 d . .
H13C H 0.3917 0.0051 0.3098 0.043 Uiso 1 calc . .
H13B H 0.4656 -0.0407 0.3835 0.043 Uiso 1 calc . .
H13A H 0.521 0.0113 0.2981 0.043 Uiso 1 calc . .
C14 C 0.57194(17) 0.10810(16) 0.42115(15) 0.0248(5) Uani 1 d . .
H14C H 0.5933 0.0535 0.4563 0.037 Uiso 1 calc . .
H14B H 0.5608 0.1478 0.454 0.037 Uiso 1 calc . .
H14A H 0.6294 0.126 0.3776 0.037 Uiso 1 calc . .
C15 C 0.16514(19) -0.01455(15) 0.47408(15) 0.0239(5) Uani 1 d . .
H15C H 0.1712 -0.0432 0.5322 0.036 Uiso 1 calc . .
H15B H 0.2113 -0.0443 0.4404 0.036 Uiso 1 calc . .
H15A H 0.0893 -0.0125 0.4607 0.036 Uiso 1 calc . .
C16 C 0.16193(19) 0.13483(17) 0.54019(14) 0.0253(5) Uani 1 d . .
H16C H 0.1838 0.1917 0.5286 0.038 Uiso 1 calc . .
H16B H 0.1941 0.101 0.5901 0.038 Uiso 1 calc . .
H16A H 0.0824 0.1343 0.5481 0.038 Uiso 1 calc . .
C17 C 0.06642(16) 0.14855(13) 0.32893(12) 0.0131(4) Uani 1 d . .
C18 C 0.05256(17) 0.09208(13) 0.28349(13) 0.0149(4) Uani 1 d . .
C19 C -0.04984(18) 0.08919(14) 0.25621(14) 0.0201(5) Uani 1 d . .
H19 H -0.06 0.051 0.226 0.024 Uiso 1 calc . .
C20 C -0.13655(18) 0.14045(15) 0.27203(14) 0.0220(5) Uani 1 d . .
H20 H -0.2057 0.1375 0.253 0.026 Uiso 1 calc . .
C21 C -0.12213(17) 0.19615(15) 0.31587(14) 0.0191(5) Uani 1 d . .
H21 H -0.1818 0.2319 0.3261 0.023 Uiso 1 calc . .
C22 C -0.02173(16) 0.20103(14) 0.34539(13) 0.0149(4) Uani 1 d . .
C23 C 0.14667(18) 0.03847(14) 0.25893(14) 0.0197(5) Uani 1 d . .
H23 H 0.2091 0.0409 0.2915 0.024 Uiso 1 calc . .
C24 C 0.1824(2) 0.07380(16) 0.16798(16) 0.0292(6) Uani 1 d . .
H24C H 0.1947 0.1326 0.1572 0.044 Uiso 1 calc . .
H24B H 0.1254 0.0671 0.1343 0.044 Uiso 1 calc . .
H24A H 0.2499 0.0443 0.1544 0.044 Uiso 1 calc . .
C25 C 0.1213(2) -0.05209(15) 0.27594(16) 0.0297(6) Uani 1 d . .
H25C H 0.064 -0.0567 0.2414 0.045 Uiso 1 calc . .
H25B H 0.0965 -0.0735 0.3338 0.045 Uiso 1 calc . .
H25A H 0.187 -0.0842 0.2635 0.045 Uiso 1 calc . .
C26 C -0.01151(17) 0.26548(14) 0.39106(13) 0.0165(4) Uani 1 d . .
H26 H 0.0631 0.258 0.4113 0.02 Uiso 1 calc . .
C27 C -0.0251(2) 0.35288(15) 0.33418(15) 0.0265(5) Uani 1 d . .
H27C H -0.0964 0.3606 0.3114 0.04 Uiso 1 calc . .
H27B H 0.0323 0.3608 0.2895 0.04 Uiso 1 calc . .
H27A H -0.0197 0.3932 0.3653 0.04 Uiso 1 calc . .
C28 C -0.09413(18) 0.25498(17) 0.46528(14) 0.0245(5) Uani 1 d . .
H28C H -0.0872 0.1981 0.5001 0.037 Uiso 1 calc . .
H28B H -0.1679 0.2668 0.4465 0.037 Uiso 1 calc . .
H28A H -0.0802 0.2933 0.4967 0.037 Uiso 1 calc . .
C29 C -0.19926(16) 0.23882(13) 0.81963(13) 0.0137(4) Uani 1 d . .
C30 C -0.29172(17) 0.24399(14) 0.77573(13) 0.0162(4) Uani 1 d . .
C31 C -0.37150(17) 0.18707(15) 0.80738(14) 0.0217(5) Uani 1 d . .
H31 H -0.4341 0.1896 0.778 0.026 Uiso 1 calc . .
C32 C -0.36085(18) 0.12731(15) 0.88056(15) 0.0242(5) Uani 1 d . .
H32 H -0.4163 0.0895 0.9016 0.029 Uiso 1 calc . .
C33 C -0.26949(18) 0.12229(15) 0.92344(14) 0.0214(5) Uani 1 d . .
H33 H -0.2625 0.0805 0.9735 0.026 Uiso 1 calc . .
C34 C -0.18763(17) 0.17747(13) 0.89441(13) 0.0154(4) Uani 1 d . .
C35 C -0.30803(18) 0.30668(15) 0.69336(14) 0.0217(5) Uani 1 d . .
H35 H -0.2484 0.3459 0.6822 0.026 Uiso 1 calc . .
C36 C -0.2987(2) 0.26330(17) 0.62480(15) 0.0287(6) Uani 1 d . .
H36C H -0.3565 0.2245 0.6343 0.043 Uiso 1 calc . .
H36B H -0.2276 0.2331 0.6244 0.043 Uiso 1 calc . .
H36A H -0.3059 0.3045 0.5719 0.043 Uiso 1 calc . .
C37 C -0.41651(19) 0.35701(16) 0.69270(17) 0.0305(6) Uani 1 d . .
H37C H -0.4222 0.3836 0.7374 0.046 Uiso 1 calc . .
H37B H -0.4764 0.3204 0.7001 0.046 Uiso 1 calc . .
H37A H -0.4205 0.3994 0.6402 0.046 Uiso 1 calc . .
C38 C -0.08630(17) 0.16763(14) 0.94143(13) 0.0177(5) Uani 1 d . .
H38 H -0.0517 0.2219 0.9248 0.021 Uiso 1 calc . .
C39 C -0.00482(18) 0.10404(15) 0.91637(15) 0.0247(5) Uani 1 d . .
H39C H 0.0109 0.1207 0.8568 0.037 Uiso 1 calc . .
H39B H -0.0359 0.0498 0.9329 0.037 Uiso 1 calc . .
H39A H 0.0627 0.101 0.9435 0.037 Uiso 1 calc . .
C40 C -0.1096(2) 0.14466(16) 1.03446(14) 0.0265(5) Uani 1 d . .
H40C H -0.1357 0.0887 1.0535 0.04 Uiso 1 calc . .
H40B H -0.1653 0.1838 1.049 0.04 Uiso 1 calc . .
H40A H -0.0427 0.1467 1.0605 0.04 Uiso 1 calc . .
C41 C -0.1917(2) 0.47632(15) 0.74970(16) 0.0266(5) Uani 1 d . .
H41C H -0.1626 0.4836 0.6928 0.04 Uiso 1 calc . .
H41B H -0.1833 0.5267 0.766 0.04 Uiso 1 calc . .
H41A H -0.2691 0.4654 0.7543 0.04 Uiso 1 calc . .
C42 C -0.17806(18) 0.37378(15) 0.92350(14) 0.0223(5) Uani 1 d . .
H42C H -0.1856 0.427 0.9366 0.033 Uiso 1 calc . .
H42B H -0.1311 0.3352 0.9619 0.033 Uiso 1 calc . .
H42A H -0.2499 0.3515 0.9281 0.033 Uiso 1 calc . .
C43 C 0.22692(18) 0.45680(15) 0.75639(16) 0.0247(5) Uani 1 d . .
H43C H 0.2326 0.4846 0.7992 0.037 Uiso 1 calc . .
H43B H 0.1981 0.4964 0.7081 0.037 Uiso 1 calc . .
H43A H 0.2991 0.4346 0.7414 0.037 Uiso 1 calc . .
C44 C 0.17961(19) 0.30694(15) 0.89562(14) 0.0235(5) Uani 1 d . .
H44C H 0.1308 0.2618 0.9178 0.035 Uiso 1 calc . .
H44B H 0.1778 0.3411 0.9339 0.035 Uiso 1 calc . .
H44A H 0.254 0.284 0.8881 0.035 Uiso 1 calc . .
C45 C 0.22318(16) 0.29182(13) 0.67825(13) 0.0134(4) Uani 1 d . .
C46 C 0.25420(16) 0.34406(14) 0.60010(13) 0.0156(4) Uani 1 d . .
C47 C 0.34457(18) 0.31953(15) 0.55520(14) 0.0210(5) Uani 1 d . .
H47 H 0.3657 0.3542 0.5027 0.025 Uiso 1 calc . .
C48 C 0.40383(18) 0.24625(15) 0.58518(15) 0.0223(5) Uani 1 d . .
H48 H 0.4649 0.2307 0.5535 0.027 Uiso 1 calc . .
C49 C 0.37376(17) 0.19581(14) 0.66138(14) 0.0197(5) Uani 1 d . .
H49 H 0.4155 0.1457 0.6821 0.024 Uiso 1 calc . .
C50 C 0.28351(17) 0.21637(14) 0.70895(13) 0.0156(4) Uani 1 d . .
C51 C 0.18993(18) 0.42385(14) 0.56105(14) 0.0200(5) Uani 1 d . .
H51 H 0.1345 0.4359 0.6034 0.024 Uiso 1 calc . .
C52 C 0.1298(2) 0.41400(16) 0.48997(15) 0.0284(6) Uani 1 d . .
H52C H 0.0823 0.3677 0.5098 0.043 Uiso 1 calc . .
H52B H 0.1828 0.4031 0.4472 0.043 Uiso 1 calc . .
H52A H 0.0859 0.4648 0.4673 0.043 Uiso 1 calc . .
C53 C 0.2621(2) 0.49767(16) 0.53059(18) 0.0364(7) Uani 1 d . .
H53C H 0.3111 0.4904 0.4842 0.055 Uiso 1 calc . .
H53B H 0.3052 0.5011 0.575 0.055 Uiso 1 calc . .
H53A H 0.2162 0.5486 0.5131 0.055 Uiso 1 calc . .
C54 C 0.25087(17) 0.15498(13) 0.78956(13) 0.0162(4) Uani 1 d . .
H54 H 0.1886 0.1811 0.817 0.019 Uiso 1 calc . .
C55 C 0.21141(18) 0.07704(14) 0.77413(15) 0.0215(5) Uani 1 d . .
H55C H 0.2708 0.0505 0.7466 0.032 Uiso 1 calc . .
H55B H 0.1499 0.0922 0.7393 0.032 Uiso 1 calc . .
H55A H 0.1883 0.0387 0.8266 0.032 Uiso 1 calc . .
C56 C 0.34285(18) 0.13181(15) 0.84803(15) 0.0232(5) Uani 1 d . .
H56C H 0.3701 0.1822 0.8552 0.035 Uiso 1 calc . .
H56B H 0.4022 0.1011 0.825 0.035 Uiso 1 calc . .
H56A H 0.3151 0.0974 0.9013 0.035 Uiso 1 calc . .
C57 C 0.0383(3) 0.31508(17) 1.11267(17) 0.0401(7) Uani 1 d . .
H57C H 0.0079 0.2828 1.1661 0.06 Uiso 1 calc . .
H57B H 0.0235 0.2891 1.0702 0.06 Uiso 1 calc . .
H57A H 0.1171 0.3171 1.1142 0.06 Uiso 1 calc . .
C58 C -0.0141(2) 0.40271(16) 1.09320(15) 0.0300(6) Uani 1 d . .
H58B H -0.0938 0.4 1.0931 0.036 Uiso 1 calc . .
H58A H -0.0003 0.428 1.137 0.036 Uiso 1 calc . .
C59 C 0.02832(19) 0.45747(14) 1.01105(15) 0.0235(5) Uani 1 d . .
H59B H 0.1072 0.4631 1.0125 0.028 Uiso 1 calc . .
H59A H 0.019 0.4303 0.9677 0.028 Uiso 1 calc . .
C60 C 0.4789(4) 0.3995(3) -0.1027(3) 0.0823(13) Uani 1 d . .
H60C H 0.4352 0.3858 -0.1419 0.123 Uiso 1 calc . .
H60B H 0.5355 0.4361 -0.1325 0.123 Uiso 1 calc . .
H60A H 0.5129 0.3486 -0.0686 0.123 Uiso 1 calc . .
C61 C 0.4045(4) 0.4435(3) -0.0474(3) 0.0837(14) Uani 1 d . .
H61B H 0.3689 0.4933 -0.0834 0.1 Uiso 0.741(14) calc A 1
H61A H 0.3464 0.4063 -0.0198 0.1 Uiso 0.741(14) calc A 1
H61C H 0.3704 0.4062 0.0026 0.1 Uiso 0.259(14) calc A 2
H61D H 0.3512 0.4859 -0.0767 0.1 Uiso 0.259(14) calc A 2
C62 C 0.4561(5) 0.4695(4) 0.0168(4) 0.057(2) Uani 0.741(14) d A 1
H62A H 0.4883 0.4198 0.0552 0.068 Uiso 0.741(14) calc A 1
H62B H 0.3988 0.4947 0.0484 0.068 Uiso 0.741(14) calc A 1
C62A C 0.5188(12) 0.4790(12) -0.0348(11) 0.061(7) Uani 0.259(14) d A 2
H62C H 0.5752 0.4339 -0.0173 0.073 Uiso 0.259(14) calc A 2
H62D H 0.5466 0.5194 -0.0853 0.073 Uiso 0.259(14) calc A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sb1 N2 2.0476(16) . ?
Sb1 N1 2.0488(17) . ?
Sb1 H1A 1.66(2) . ?
Sb2 N3 2.0432(16) . ?
Sb2 N4 2.0543(16) . ?
Sb2 H2A 1.67(3) . ?
Si1 O1 1.6356(14) . ?
Si1 N1 1.7294(18) . ?
Si1 C14 1.855(2) . ?
Si1 C13 1.857(2) . ?
Si2 O1 1.6405(14) . ?
Si2 N2 1.7344(18) . ?
Si2 C16 1.853(2) . ?
Si2 C15 1.860(2) . ?
Si3 O2 1.6343(15) . ?
Si3 N3 1.7342(18) . ?
Si3 C42 1.851(2) . ?
Si3 C41 1.852(2) . ?
Si4 O2 1.6370(15) . ?
Si4 N4 1.7366(17) . ?
Si4 C43 1.849(2) . ?
Si4 C44 1.863(2) . ?
N1 C1 1.445(2) . ?
N2 C17 1.447(2) . ?
N3 C29 1.447(2) . ?
N4 C45 1.444(2) . ?
C1 C2 1.407(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.514(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.95 . ?
C4 C5 1.384(3) . ?
C4 H4 0.95 . ?
C5 C6 1.394(3) . ?
C5 H5 0.95 . ?
C6 C10 1.519(3) . ?
C7 C9 1.532(3) . ?
C7 C8 1.533(4) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C12 1.528(3) . ?
C10 C11 1.535(3) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C22 1.407(3) . ?
C17 C18 1.412(3) . ?
C18 C19 1.396(3) . ?
C18 C23 1.517(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.95 . ?
C20 C21 1.383(3) . ?
C20 H20 0.95 . ?
C21 C22 1.397(3) . ?
C21 H21 0.95 . ?
C22 C26 1.521(3) . ?
C23 C25 1.528(3) . ?
C23 C24 1.534(3) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C27 1.530(3) . ?
C26 C28 1.530(3) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C30 1.405(3) . ?
C29 C34 1.411(3) . ?
C30 C31 1.398(3) . ?
C30 C35 1.523(3) . ?
C31 C32 1.378(3) . ?
C31 H31 0.95 . ?
C32 C33 1.383(3) . ?
C32 H32 0.95 . ?
C33 C34 1.393(3) . ?
C33 H33 0.95 . ?
C34 C38 1.520(3) . ?
C35 C37 1.528(3) . ?
C35 C36 1.532(3) . ?
C35 H35 1 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 H37C 0.98 . ?
C37 H37B 0.98 . ?
C37 H37A 0.98 . ?
C38 C40 1.528(3) . ?
C38 C39 1.534(3) . ?
C38 H38 1 . ?
C39 H39C 0.98 . ?
C39 H39B 0.98 . ?
C39 H39A 0.98 . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 H41C 0.98 . ?
C41 H41B 0.98 . ?
C41 H41A 0.98 . ?
C42 H42C 0.98 . ?
C42 H42B 0.98 . ?
C42 H42A 0.98 . ?
C43 H43C 0.98 . ?
C43 H43B 0.98 . ?
C43 H43A 0.98 . ?
C44 H44C 0.98 . ?
C44 H44B 0.98 . ?
C44 H44A 0.98 . ?
C45 C50 1.415(3) . ?
C45 C46 1.416(3) . ?
C46 C47 1.397(3) . ?
C46 C51 1.522(3) . ?
C47 C48 1.378(3) . ?
C47 H47 0.95 . ?
C48 C49 1.377(3) . ?
C48 H48 0.95 . ?
C49 C50 1.397(3) . ?
C49 H49 0.95 . ?
C50 C54 1.516(3) . ?
C51 C52 1.528(3) . ?
C51 C53 1.534(3) . ?
C51 H51 1 . ?
C52 H52C 0.98 . ?
C52 H52B 0.98 . ?
C52 H52A 0.98 . ?
C53 H53C 0.98 . ?
C53 H53B 0.98 . ?
C53 H53A 0.98 . ?
C54 C56 1.534(3) . ?
C54 C55 1.535(3) . ?
C54 H54 1 . ?
C55 H55C 0.98 . ?
C55 H55B 0.98 . ?
C55 H55A 0.98 . ?
C56 H56C 0.98 . ?
C56 H56B 0.98 . ?
C56 H56A 0.98 . ?
C57 C58 1.527(4) . ?
C57 H57C 0.98 . ?
C57 H57B 0.98 . ?
C57 H57A 0.98 . ?
C58 C59 1.521(3) . ?
C58 H58B 0.99 . ?
C58 H58A 0.99 . ?
C59 C59 1.510(5) 2_567 ?
C59 H59B 0.99 . ?
C59 H59A 0.99 . ?
C60 C61 1.551(6) . ?
C60 H60C 0.98 . ?
C60 H60B 0.98 . ?
C60 H60A 0.98 . ?
C61 C62 1.492(7) . ?
C61 C62A 1.631(19) . ?
C61 H61B 0.99 . ?
C61 H61A 0.99 . ?
C61 H61C 0.99 . ?
C61 H61D 0.99 . ?
C62 C62 1.519(13) 2_665 ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C62A C62A 1.56(4) 2_665 ?
C62A H62C 0.99 . ?
C62A H62D 0.99 . ?

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 Sb1 N1 98.54(7) . . ?
N2 Sb1 H1A 92.1(8) . . ?
N1 Sb1 H1A 93.7(9) . . ?
N3 Sb2 N4 98.96(7) . . ?
N3 Sb2 H2A 95.7(9) . . ?
N4 Sb2 H2A 95.0(9) . . ?
O1 Si1 N1 105.83(8) . . ?
O1 Si1 C14 108.69(9) . . ?
N1 Si1 C14 112.36(10) . . ?
O1 Si1 C13 109.17(10) . . ?
N1 Si1 C13 113.09(10) . . ?
C14 Si1 C13 107.60(12) . . ?
O1 Si2 N2 104.33(8) . . ?
O1 Si2 C16 106.29(9) . . ?
N2 Si2 C16 114.88(10) . . ?
O1 Si2 C15 111.20(10) . . ?
N2 Si2 C15 110.64(10) . . ?
C16 Si2 C15 109.32(11) . . ?
O2 Si3 N3 104.74(8) . . ?
O2 Si3 C42 112.76(9) . . ?
N3 Si3 C42 110.23(10) . . ?
O2 Si3 C41 106.98(10) . . ?
N3 Si3 C41 114.12(10) . . ?
C42 Si3 C41 108.05(12) . . ?
O2 Si4 N4 105.98(8) . . ?
O2 Si4 C43 108.64(10) . . ?
N4 Si4 C43 111.93(10) . . ?
O2 Si4 C44 109.50(10) . . ?
N4 Si4 C44 112.64(10) . . ?
C43 Si4 C44 108.06(11) . . ?
Si1 O1 Si2 138.59(10) . . ?
Si3 O2 Si4 141.87(10) . . ?
C1 N1 Si1 120.15(14) . . ?
C1 N1 Sb1 116.85(13) . . ?
Si1 N1 Sb1 122.48(9) . . ?
C17 N2 Si2 122.69(13) . . ?
C17 N2 Sb1 116.28(13) . . ?
Si2 N2 Sb1 119.32(9) . . ?
C29 N3 Si3 121.92(13) . . ?
C29 N3 Sb2 117.00(12) . . ?
Si3 N3 Sb2 119.56(9) . . ?
C45 N4 Si4 122.80(13) . . ?
C45 N4 Sb2 112.93(12) . . ?
Si4 N4 Sb2 124.09(9) . . ?
C2 C1 C6 119.97(18) . . ?
C2 C1 N1 120.55(18) . . ?
C6 C1 N1 119.47(18) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C7 118.7(2) . . ?
C1 C2 C7 122.45(18) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C10 119.42(19) . . ?
C1 C6 C10 121.88(18) . . ?
C2 C7 C9 112.3(2) . . ?
C2 C7 C8 110.5(2) . . ?
C9 C7 C8 109.7(2) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C12 113.90(18) . . ?
C6 C10 C11 109.10(18) . . ?
C12 C10 C11 109.71(19) . . ?
C6 C10 H10 108 . . ?
C12 C10 H10 108 . . ?
C11 C10 H10 108 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 120.09(19) . . ?
C22 C17 N2 120.46(18) . . ?
C18 C17 N2 119.45(18) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 C23 118.98(19) . . ?
C17 C18 C23 122.17(19) . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 118.8(2) . . ?
C21 C22 C26 118.32(19) . . ?
C17 C22 C26 122.85(18) . . ?
C18 C23 C25 113.53(19) . . ?
C18 C23 C24 109.7(2) . . ?
C25 C23 C24 110.17(19) . . ?
C18 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C27 111.03(18) . . ?
C22 C26 C28 111.56(18) . . ?
C27 C26 C28 109.92(19) . . ?
C22 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C30 C29 C34 120.48(18) . . ?
C30 C29 N3 120.65(19) . . ?
C34 C29 N3 118.87(18) . . ?
C31 C30 C29 118.7(2) . . ?
C31 C30 C35 117.87(19) . . ?
C29 C30 C35 123.37(19) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C32 C33 C34 121.1(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 118.6(2) . . ?
C33 C34 C38 119.5(2) . . ?
C29 C34 C38 121.83(18) . . ?
C30 C35 C37 112.60(19) . . ?
C30 C35 C36 110.3(2) . . ?
C37 C35 C36 110.2(2) . . ?
C30 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36C 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
C34 C38 C40 113.75(18) . . ?
C34 C38 C39 109.65(18) . . ?
C40 C38 C39 110.6(2) . . ?
C34 C38 H38 107.5 . . ?
C40 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C38 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
C50 C45 C46 119.71(19) . . ?
C50 C45 N4 120.45(18) . . ?
C46 C45 N4 119.81(19) . . ?
C47 C46 C45 118.7(2) . . ?
C47 C46 C51 118.4(2) . . ?
C45 C46 C51 122.76(19) . . ?
C48 C47 C46 121.6(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 119.5(2) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.7(2) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C45 118.7(2) . . ?
C49 C50 C54 118.6(2) . . ?
C45 C50 C54 122.57(18) . . ?
C46 C51 C52 110.41(19) . . ?
C46 C51 C53 112.5(2) . . ?
C52 C51 C53 109.5(2) . . ?
C46 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
C51 C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
H53B C53 H53A 109.5 . . ?
C50 C54 C56 112.79(17) . . ?
C50 C54 C55 110.30(18) . . ?
C56 C54 C55 110.14(19) . . ?
C50 C54 H54 107.8 . . ?
C56 C54 H54 107.8 . . ?
C55 C54 H54 107.8 . . ?
C54 C55 H55C 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C54 C55 H55A 109.5 . . ?
H55C C55 H55A 109.5 . . ?
H55B C55 H55A 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C54 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57C C57 H57B 109.5 . . ?
C58 C57 H57A 109.5 . . ?
H57C C57 H57A 109.5 . . ?
H57B C57 H57A 109.5 . . ?
C59 C58 C57 113.2(2) . . ?
C59 C58 H58B 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58A 108.9 . . ?
H58B C58 H58A 107.8 . . ?
C59 C59 C58 113.4(2) 2_567 . ?
C59 C59 H59B 108.9 2_567 . ?
C58 C59 H59B 108.9 . . ?
C59 C59 H59A 108.9 2_567 . ?
C58 C59 H59A 108.9 . . ?
H59B C59 H59A 107.7 . . ?
C61 C60 H60C 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60C C60 H60B 109.5 . . ?
C61 C60 H60A 109.5 . . ?
H60C C60 H60A 109.5 . . ?
H60B C60 H60A 109.5 . . ?
C62 C61 C60 117.7(4) . . ?
C60 C61 C62A 83.0(8) . . ?
C62 C61 H61B 107.9 . . ?
C60 C61 H61B 107.9 . . ?
C62 C61 H61A 107.9 . . ?
C60 C61 H61A 107.9 . . ?
H61B C61 H61A 107.2 . . ?
C60 C61 H61C 114.8 . . ?
C62A C61 H61C 114.8 . . ?
C60 C61 H61D 114.8 . . ?
C62A C61 H61D 114.8 . . ?
H61C C61 H61D 111.9 . . ?
C61 C62 C62 114.1(7) . 2_665 ?
C61 C62 H62A 108.7 . . ?
C62 C62 H62A 108.7 2_665 . ?
C61 C62 H62B 108.7 . . ?
C62 C62 H62B 108.7 2_665 . ?
H62A C62 H62B 107.6 . . ?
C62A C62A C61 100.4(13) 2_665 . ?
C62A C62A H62C 111.7 2_665 . ?
C61 C62A H62C 111.7 . . ?
C62A C62A H62D 111.7 2_665 . ?
C61 C62A H62D 111.7 . . ?
H62C C62A H62D 109.5 . . ?



# END of CIF

#===END
####################################################################### 
# 
# 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_Compound-1b
_database_code_depnum_ccdc_archive 'CCDC 1886794'
_audit_update_record             
;
2019-01-30 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;

_audit_creation_date             2019-01-24
_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         'C28 H46 Cl N2 O Sb Si2'
_chemical_formula_sum            'C28 H46 Cl N2 O Sb Si2'
_chemical_formula_weight         640.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H46N2O1CL1SI2SB1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   9.43069(12)
_cell_length_b                   22.2904(3)
_cell_length_c                   23.4692(3)
_cell_angle_alpha                102.9174(10)
_cell_angle_beta                 99.8049(10)
_cell_angle_gamma                96.0590(10)
_cell_volume                     4685.17(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    55244
_cell_measurement_temperature    286.04(10)
_cell_measurement_theta_max      37.5920
_cell_measurement_theta_min      3.1240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            124963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         35.000
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286.04(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174   77.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00  100.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174   37.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  -19.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  178.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   88.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -18.00   10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  -99.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  -99.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   88.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -85.00  -59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1549 -178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega -115.00  -84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1549  178.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 12 omega -111.00  -64.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1549 -178.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega  -19.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1549 -100.0000 -148.2019 28

#__ type_ start__ end____ width___ exp.time_
 14 omega  -39.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174  -57.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
 15 omega    9.00  100.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2174   37.0000 -120.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0266014000
_diffrn_orient_matrix_UB_12      0.0093803000
_diffrn_orient_matrix_UB_13      -0.0262805000
_diffrn_orient_matrix_UB_21      -0.0153477000
_diffrn_orient_matrix_UB_22      -0.0315909000
_diffrn_orient_matrix_UB_23      -0.0163812000
_diffrn_orient_matrix_UB_31      -0.0708226000
_diffrn_orient_matrix_UB_32      -0.0020590000
_diffrn_orient_matrix_UB_33      0.0065207000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33049
_reflns_number_total             41232
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         41232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+2.4751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0758
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C23(H23), C26(H26), C63(H63), C66(H66), C79(H79), C82(H82),
 C35(H35), C38(H38), C51(H51), C54(H54)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C19(H19), C20(H20), C21(H21), C59(H59), C60(H60),
 C61(H61), C75(H75), C76(H76), C77(H77), C31(H31), C32(H32), C33(H33), C47(H47),
  C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Sb1 Sb 0.71362(2) 0.95002(2) 0.24618(2) 0.01488(2) Uani 1 1 d . . . . .
Cl1 Cl 0.70721(5) 0.86820(2) 0.15967(2) 0.02766(8) Uani 1 1 d . . . . .
Si6 Si 0.35366(4) 0.94657(2) 0.20425(2) 0.01609(7) Uani 1 1 d . . . . .
Si10 Si 0.55601(5) 1.05958(2) 0.19607(2) 0.01881(8) Uani 1 1 d . . . . .
O1 O 0.41363(12) 1.00662(6) 0.18245(6) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.70613(13) 1.02069(6) 0.20406(5) 0.0149(2) Uani 1 1 d . . . . .
N2 N 0.50248(13) 0.93372(6) 0.25310(5) 0.0146(2) Uani 1 1 d . . . . .
C1 C 0.84741(15) 1.04665(7) 0.19607(6) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.88709(16) 1.03055(8) 0.13958(7) 0.0186(3) Uani 1 1 d . . . . .
C3 C 1.02240(18) 1.05694(8) 0.13319(7) 0.0230(3) Uani 1 1 d . . . . .
H3 H 1.048330 1.047037 0.096086 0.028 Uiso 1 1 calc R . . . .
C4 C 1.11871(18) 1.09726(8) 0.18025(8) 0.0242(3) Uani 1 1 d . . . . .
H4 H 1.208550 1.114188 0.174955 0.029 Uiso 1 1 calc R . . . .
C5 C 1.08071(17) 1.11227(8) 0.23524(7) 0.0220(3) Uani 1 1 d . . . . .
H5 H 1.146196 1.139280 0.267052 0.026 Uiso 1 1 calc R . . . .
C6 C 0.94614(16) 1.08790(7) 0.24438(7) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.79303(18) 0.98486(9) 0.08481(7) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.702472 0.969258 0.095402 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7549(2) 1.01583(12) 0.03311(8) 0.0405(5) Uani 1 1 d . . . . .
H8A H 0.711856 1.052245 0.046548 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.687167 0.987107 0.000921 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.841765 1.027511 0.019538 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.8716(2) 0.92939(10) 0.06405(9) 0.0358(5) Uani 1 1 d . . . . .
H9A H 0.957171 0.943623 0.050880 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.807784 0.899216 0.031709 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.899035 0.910693 0.096588 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.91502(17) 1.10712(8) 0.30675(7) 0.0195(3) Uani 1 1 d . . . . .
H10 H 0.813972 1.090006 0.305215 0.023 Uiso 1 1 calc R . . . .
C11 C 0.9316(2) 1.17803(8) 0.32896(8) 0.0288(4) Uani 1 1 d . . . . .
H11A H 1.032567 1.195369 0.336472 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.895129 1.188445 0.365138 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.877543 1.194708 0.299177 0.043 Uiso 1 1 calc GR . . . .
C12 C 1.01381(19) 1.08009(9) 0.35043(7) 0.0256(3) Uani 1 1 d . . . . .
H12A H 1.001241 1.035625 0.336229 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.988564 1.090713 0.389003 0.038 Uiso 1 1 calc GR . . . .
H12C H 1.113481 1.097013 0.353419 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.5460(2) 1.09590(10) 0.13275(8) 0.0287(4) Uani 1 1 d . . . . .
H13A H 0.532328 1.064171 0.096301 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.634726 1.123536 0.137457 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.465575 1.118978 0.131440 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.5485(2) 1.12028(9) 0.26390(8) 0.0282(4) Uani 1 1 d . . . . .
H14A H 0.453784 1.132887 0.259982 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.620797 1.155597 0.268336 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.566982 1.103650 0.298364 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.20233(17) 0.96133(9) 0.24360(8) 0.0248(3) Uani 1 1 d . . . . .
H15A H 0.229140 1.000040 0.273404 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.181873 0.928152 0.262337 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.117316 0.963467 0.215521 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.2882(2) 0.88307(11) 0.13573(9) 0.0391(5) Uani 1 1 d . . . . .
H16A H 0.219959 0.896875 0.107987 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.241525 0.847509 0.145711 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.369239 0.871917 0.117972 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.48011(15) 0.90489(7) 0.30105(6) 0.0157(2) Uani 1 1 d . . . . .
C18 C 0.45826(16) 0.83967(7) 0.29149(7) 0.0188(3) Uani 1 1 d . . . . .
C19 C 0.43517(19) 0.81407(8) 0.33883(8) 0.0261(3) Uani 1 1 d . . . . .
H19 H 0.419598 0.771020 0.332824 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4349(2) 0.85122(9) 0.39433(8) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.420605 0.833336 0.425496 0.034 Uiso 1 1 calc R . . . .
C21 C 0.45616(18) 0.91514(9) 0.40333(7) 0.0233(3) Uani 1 1 d . . . . .
H21 H 0.456680 0.939947 0.440941 0.028 Uiso 1 1 calc R . . . .
C22 C 0.47680(16) 0.94344(7) 0.35749(6) 0.0179(3) Uani 1 1 d . . . . .
C23 C 0.46139(17) 0.79558(8) 0.23248(8) 0.0222(3) Uani 1 1 d . . . . .
H23 H 0.478648 0.820764 0.204351 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3152(2) 0.75277(10) 0.20636(10) 0.0400(5) Uani 1 1 d . . . . .
H24A H 0.298489 0.725705 0.231889 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.317551 0.728292 0.167376 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.238251 0.777573 0.203497 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.5849(2) 0.75726(10) 0.23852(10) 0.0363(4) Uani 1 1 d . . . . .
H25A H 0.675327 0.784618 0.255097 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.589240 0.732439 0.199931 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.568067 0.730551 0.264360 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.49988(18) 1.01366(8) 0.36951(7) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.480524 1.024344 0.330904 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3977(2) 1.04467(10) 0.40723(8) 0.0319(4) Uani 1 1 d . . . . .
H27A H 0.299088 1.025369 0.390192 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.406724 1.088147 0.407938 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.423217 1.039923 0.447192 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.6581(2) 1.04039(9) 0.39916(8) 0.0298(4) Uani 1 1 d . . . . .
H28A H 0.680212 1.030864 0.437328 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.672025 1.084727 0.404424 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.721436 1.022366 0.374352 0.045 Uiso 1 1 calc GR . . . .
Sb3 Sb 0.51303(2) 0.38784(2) 0.08940(2) 0.01406(2) Uani 1 1 d . . . . .
Cl3 Cl 0.60445(5) 0.46957(2) 0.17775(2) 0.03011(9) Uani 1 1 d . . . . .
Si4 Si 0.18918(4) 0.39051(2) 0.12916(2) 0.01574(7) Uani 1 1 d . . . . .
Si8 Si 0.34866(4) 0.28076(2) 0.14458(2) 0.01532(7) Uani 1 1 d . . . . .
O3 O 0.24563(12) 0.33456(6) 0.15641(5) 0.0219(2) Uani 1 1 d . . . . .
N5 N 0.30166(13) 0.40067(6) 0.07926(5) 0.0142(2) Uani 1 1 d . . . . .
N6 N 0.50763(13) 0.31643(6) 0.13004(5) 0.0135(2) Uani 1 1 d . . . . .
C57 C 0.25332(15) 0.42659(7) 0.02904(6) 0.0159(2) Uani 1 1 d . . . . .
C58 C 0.18747(16) 0.38565(7) -0.02670(7) 0.0175(3) Uani 1 1 d . . . . .
C59 C 0.14278(18) 0.41123(9) -0.07473(7) 0.0241(3) Uani 1 1 d . . . . .
H59 H 0.101044 0.384795 -0.111816 0.029 Uiso 1 1 calc R . . . .
C60 C 0.15897(19) 0.47476(9) -0.06854(8) 0.0283(4) Uani 1 1 d . . . . .
H60 H 0.128421 0.490761 -0.101159 0.034 Uiso 1 1 calc R . . . .
C61 C 0.22083(19) 0.51445(9) -0.01363(8) 0.0267(3) Uani 1 1 d . . . . .
H61 H 0.230191 0.557245 -0.009494 0.032 Uiso 1 1 calc R . . . .
C62 C 0.26957(16) 0.49151(7) 0.03578(7) 0.0192(3) Uani 1 1 d . . . . .
C63 C 0.16817(17) 0.31578(7) -0.03633(7) 0.0195(3) Uani 1 1 d . . . . .
H63 H 0.183228 0.306529 0.002980 0.023 Uiso 1 1 calc R . . . .
C64 C 0.2820(2) 0.28828(9) -0.06902(8) 0.0293(4) Uani 1 1 d . . . . .
H64A H 0.266852 0.295025 -0.108465 0.044 Uiso 1 1 calc GR . . . .
H64B H 0.273329 0.244411 -0.071610 0.044 Uiso 1 1 calc GR . . . .
H64C H 0.377476 0.308107 -0.047569 0.044 Uiso 1 1 calc GR . . . .
C65 C 0.0157(2) 0.28401(9) -0.07018(8) 0.0300(4) Uani 1 1 d . . . . .
H65A H -0.055923 0.303577 -0.051235 0.045 Uiso 1 1 calc GR . . . .
H65B H 0.004646 0.240777 -0.069901 0.045 Uiso 1 1 calc GR . . . .
H65C H 0.002706 0.287771 -0.110639 0.045 Uiso 1 1 calc GR . . . .
C66 C 0.34055(17) 0.53764(7) 0.09408(8) 0.0215(3) Uani 1 1 d . . . . .
H66 H 0.365023 0.514117 0.124116 0.026 Uiso 1 1 calc R . . . .
C67 C 0.4819(2) 0.57381(10) 0.08794(10) 0.0358(5) Uani 1 1 d . . . . .
H67A H 0.545457 0.545126 0.074605 0.054 Uiso 1 1 calc GR . . . .
H67B H 0.528531 0.600862 0.125916 0.054 Uiso 1 1 calc GR . . . .
H67C H 0.460391 0.598147 0.059457 0.054 Uiso 1 1 calc GR . . . .
C68 C 0.2389(2) 0.58268(10) 0.11626(11) 0.0419(5) Uani 1 1 d . . . . .
H68A H 0.221784 0.609403 0.089700 0.063 Uiso 1 1 calc GR . . . .
H68B H 0.283047 0.607409 0.155571 0.063 Uiso 1 1 calc GR . . . .
H68C H 0.148150 0.559509 0.117440 0.063 Uiso 1 1 calc GR . . . .
C69 C -0.00198(17) 0.36917(10) 0.08903(8) 0.0269(3) Uani 1 1 d . . . . .
H69A H -0.028006 0.400542 0.068723 0.040 Uiso 1 1 calc GR . . . .
H69B H -0.064061 0.366020 0.117004 0.040 Uiso 1 1 calc GR . . . .
H69C H -0.013356 0.329860 0.060478 0.040 Uiso 1 1 calc GR . . . .
C70 C 0.2060(2) 0.45771(10) 0.19398(9) 0.0382(5) Uani 1 1 d . . . . .
H70A H 0.306669 0.470390 0.212922 0.057 Uiso 1 1 calc GR . . . .
H70B H 0.152030 0.445938 0.221941 0.057 Uiso 1 1 calc GR . . . .
H70C H 0.168161 0.491633 0.180666 0.057 Uiso 1 1 calc GR . . . .
C71 C 0.24929(18) 0.21502(8) 0.08189(7) 0.0239(3) Uani 1 1 d . . . . .
H71A H 0.234576 0.228673 0.045610 0.036 Uiso 1 1 calc GR . . . .
H71B H 0.156710 0.201155 0.090092 0.036 Uiso 1 1 calc GR . . . .
H71C H 0.305343 0.181329 0.077663 0.036 Uiso 1 1 calc GR . . . .
C72 C 0.38570(19) 0.25153(8) 0.21236(7) 0.0228(3) Uani 1 1 d . . . . .
H72A H 0.456852 0.223873 0.208486 0.034 Uiso 1 1 calc GR . . . .
H72B H 0.297418 0.229561 0.217474 0.034 Uiso 1 1 calc GR . . . .
H72C H 0.422119 0.285933 0.246411 0.034 Uiso 1 1 calc GR . . . .
C73 C 0.63930(15) 0.28766(7) 0.13550(6) 0.0142(2) Uani 1 1 d . . . . .
C74 C 0.66806(15) 0.24547(7) 0.08563(6) 0.0154(2) Uani 1 1 d . . . . .
C75 C 0.79093(17) 0.21615(8) 0.09303(7) 0.0209(3) Uani 1 1 d . . . . .
H75 H 0.810816 0.188611 0.060289 0.025 Uiso 1 1 calc R . . . .
C76 C 0.88372(18) 0.22687(9) 0.14755(7) 0.0235(3) Uani 1 1 d . . . . .
H76 H 0.963027 0.205616 0.151945 0.028 Uiso 1 1 calc R . . . .
C77 C 0.85728(17) 0.26966(8) 0.19561(7) 0.0219(3) Uani 1 1 d . . . . .
H77 H 0.921108 0.277466 0.232190 0.026 Uiso 1 1 calc R . . . .
C78 C 0.73791(16) 0.30153(7) 0.19100(6) 0.0172(3) Uani 1 1 d . . . . .
C79 C 0.57275(16) 0.23058(7) 0.02384(6) 0.0166(3) Uani 1 1 d . . . . .
H79 H 0.485644 0.250547 0.026799 0.020 Uiso 1 1 calc R . . . .
C80 C 0.65259(18) 0.25717(8) -0.01920(7) 0.0220(3) Uani 1 1 d . . . . .
H80A H 0.738503 0.238207 -0.022767 0.033 Uiso 1 1 calc GR . . . .
H80B H 0.679492 0.301366 -0.003981 0.033 Uiso 1 1 calc GR . . . .
H80C H 0.589565 0.248506 -0.057695 0.033 Uiso 1 1 calc GR . . . .
C81 C 0.52384(19) 0.16060(8) -0.00161(7) 0.0237(3) Uani 1 1 d . . . . .
H81A H 0.606876 0.140556 -0.008260 0.036 Uiso 1 1 calc GR . . . .
H81B H 0.455782 0.153553 -0.038697 0.036 Uiso 1 1 calc GR . . . .
H81C H 0.478169 0.143785 0.026164 0.036 Uiso 1 1 calc GR . . . .
C82 C 0.72550(17) 0.35073(8) 0.24562(6) 0.0198(3) Uani 1 1 d . . . . .
H82 H 0.633396 0.366765 0.237121 0.024 Uiso 1 1 calc R . . . .
C83 C 0.7290(2) 0.32540(10) 0.30137(7) 0.0282(4) Uani 1 1 d . . . . .
H83A H 0.823198 0.314208 0.313061 0.042 Uiso 1 1 calc GR . . . .
H83B H 0.656171 0.289344 0.292710 0.042 Uiso 1 1 calc GR . . . .
H83C H 0.709706 0.356799 0.333254 0.042 Uiso 1 1 calc GR . . . .
C84 C 0.85127(19) 0.40483(9) 0.25887(8) 0.0278(4) Uani 1 1 d . . . . .
H84A H 0.838890 0.437307 0.291395 0.042 Uiso 1 1 calc GR . . . .
H84B H 0.851480 0.420747 0.224095 0.042 Uiso 1 1 calc GR . . . .
H84C H 0.941994 0.390233 0.269379 0.042 Uiso 1 1 calc GR . . . .
Sb2 Sb 0.74388(2) 0.72538(2) 0.42872(2) 0.01531(2) Uani 1 1 d . . . . .
Cl2 Cl 0.78962(5) 0.80693(2) 0.51859(2) 0.02886(9) Uani 1 1 d . . . . .
Si5 Si 1.10349(4) 0.72726(2) 0.45794(2) 0.01592(7) Uani 1 1 d . . . . .
Si11 Si 0.91399(5) 0.62348(2) 0.48682(2) 0.01858(8) Uani 1 1 d . . . . .
O2 O 1.04578(12) 0.68031(6) 0.49597(5) 0.0212(2) Uani 1 1 d . . . . .
N3 N 0.94679(13) 0.73529(6) 0.41063(5) 0.0150(2) Uani 1 1 d . . . . .
N4 N 0.75477(13) 0.65405(6) 0.46942(5) 0.0155(2) Uani 1 1 d . . . . .
C29 C 0.95895(16) 0.75968(7) 0.35902(6) 0.0166(3) Uani 1 1 d . . . . .
C30 C 0.95949(17) 0.71756(8) 0.30415(7) 0.0192(3) Uani 1 1 d . . . . .
C31 C 0.97280(19) 0.74123(9) 0.25499(8) 0.0257(3) Uani 1 1 d . . . . .
H31 H 0.971532 0.713863 0.218565 0.031 Uiso 1 1 calc R . . . .
C32 C 0.9879(2) 0.80455(9) 0.25899(8) 0.0282(4) Uani 1 1 d . . . . .
H32 H 0.997251 0.819464 0.225635 0.034 Uiso 1 1 calc R . . . .
C33 C 0.98899(19) 0.84531(9) 0.31269(8) 0.0259(3) Uani 1 1 d . . . . .
H33 H 0.999709 0.887836 0.315219 0.031 Uiso 1 1 calc R . . . .
C34 C 0.97436(16) 0.82425(7) 0.36349(7) 0.0186(3) Uani 1 1 d . . . . .
C35 C 0.93750(19) 0.64781(8) 0.29656(7) 0.0227(3) Uani 1 1 d . . . . .
H35 H 0.955933 0.640094 0.336477 0.027 Uiso 1 1 calc R . . . .
C36 C 0.7801(2) 0.62030(9) 0.26743(9) 0.0332(4) Uani 1 1 d . . . . .
H36A H 0.716210 0.641016 0.290261 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.765215 0.576685 0.266061 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.759710 0.625865 0.227602 0.050 Uiso 1 1 calc GR . . . .
C37 C 1.0410(2) 0.61426(10) 0.26129(9) 0.0346(4) Uani 1 1 d . . . . .
H37A H 1.020129 0.618168 0.220904 0.052 Uiso 1 1 calc GR . . . .
H37B H 1.027907 0.571013 0.261490 0.052 Uiso 1 1 calc GR . . . .
H37C H 1.139710 0.632581 0.279378 0.052 Uiso 1 1 calc GR . . . .
C38 C 0.96758(17) 0.87131(7) 0.42012(7) 0.0200(3) Uani 1 1 d . . . . .
H38 H 0.975254 0.850215 0.452704 0.024 Uiso 1 1 calc R . . . .
C39 C 0.8211(2) 0.89527(9) 0.41370(9) 0.0288(4) Uani 1 1 d . . . . .
H39A H 0.812528 0.917234 0.382746 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.815106 0.922872 0.450716 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.743782 0.860745 0.403624 0.043 Uiso 1 1 calc GR . . . .
C40 C 1.0904(2) 0.92682(9) 0.43734(10) 0.0327(4) Uani 1 1 d . . . . .
H40A H 1.182639 0.911960 0.439860 0.049 Uiso 1 1 calc GR . . . .
H40B H 1.085650 0.952908 0.475304 0.049 Uiso 1 1 calc GR . . . .
H40C H 1.079889 0.950343 0.407637 0.049 Uiso 1 1 calc GR . . . .
C41 C 1.19447(18) 0.80051(8) 0.51189(7) 0.0240(3) Uani 1 1 d . . . . .
H41A H 1.125219 0.819148 0.533065 0.036 Uiso 1 1 calc GR . . . .
H41B H 1.233532 0.828638 0.490936 0.036 Uiso 1 1 calc GR . . . .
H41C H 1.271922 0.791785 0.539699 0.036 Uiso 1 1 calc GR . . . .
C42 C 1.23653(19) 0.69381(9) 0.41516(8) 0.0258(3) Uani 1 1 d . . . . .
H42A H 1.326298 0.695012 0.442056 0.039 Uiso 1 1 calc GR . . . .
H42B H 1.253718 0.717628 0.386958 0.039 Uiso 1 1 calc GR . . . .
H42C H 1.198520 0.651463 0.394288 0.039 Uiso 1 1 calc GR . . . .
C43 C 0.9318(2) 0.59867(10) 0.55732(9) 0.0327(4) Uani 1 1 d . . . . .
H43A H 1.015537 0.577855 0.562135 0.049 Uiso 1 1 calc GR . . . .
H43B H 0.846182 0.570751 0.556363 0.049 Uiso 1 1 calc GR . . . .
H43C H 0.943047 0.634495 0.590142 0.049 Uiso 1 1 calc GR . . . .
C44 C 0.9320(2) 0.55671(9) 0.42624(9) 0.0313(4) Uani 1 1 d . . . . .
H44A H 0.918235 0.568411 0.388946 0.047 Uiso 1 1 calc GR . . . .
H44B H 0.859784 0.522000 0.423853 0.047 Uiso 1 1 calc GR . . . .
H44C H 1.027200 0.545225 0.434637 0.047 Uiso 1 1 calc GR . . . .
C45 C 0.61637(16) 0.62454(7) 0.47665(6) 0.0171(3) Uani 1 1 d . . . . .
C46 C 0.52575(17) 0.57944(7) 0.42861(7) 0.0188(3) Uani 1 1 d . . . . .
C47 C 0.39716(19) 0.54963(9) 0.43803(8) 0.0268(4) Uani 1 1 d . . . . .
H47 H 0.337761 0.519395 0.406795 0.032 Uiso 1 1 calc R . . . .
C48 C 0.3562(2) 0.56393(10) 0.49249(8) 0.0314(4) Uani 1 1 d . . . . .
H48 H 0.270747 0.543154 0.498066 0.038 Uiso 1 1 calc R . . . .
C49 C 0.4429(2) 0.60936(10) 0.53867(8) 0.0301(4) Uani 1 1 d . . . . .
H49 H 0.413816 0.619394 0.575128 0.036 Uiso 1 1 calc R . . . .
C50 C 0.57300(18) 0.64064(8) 0.53230(7) 0.0217(3) Uani 1 1 d . . . . .
C51 C 0.55878(17) 0.56252(8) 0.36646(7) 0.0195(3) Uani 1 1 d . . . . .
H51 H 0.656836 0.583301 0.368136 0.023 Uiso 1 1 calc R . . . .
C52 C 0.45154(19) 0.58593(9) 0.32263(7) 0.0254(3) Uani 1 1 d . . . . .
H52A H 0.354230 0.567012 0.321099 0.038 Uiso 1 1 calc GR . . . .
H52B H 0.474439 0.575105 0.283643 0.038 Uiso 1 1 calc GR . . . .
H52C H 0.458793 0.630347 0.335696 0.038 Uiso 1 1 calc GR . . . .
C53 C 0.5557(2) 0.49217(9) 0.34349(8) 0.0306(4) Uani 1 1 d . . . . .
H53A H 0.616120 0.477035 0.372779 0.046 Uiso 1 1 calc GR . . . .
H53B H 0.591495 0.484189 0.307011 0.046 Uiso 1 1 calc GR . . . .
H53C H 0.457624 0.471308 0.336333 0.046 Uiso 1 1 calc GR . . . .
C54 C 0.6583(2) 0.69067(9) 0.58556(7) 0.0274(4) Uani 1 1 d . . . . .
H54 H 0.750201 0.705999 0.575816 0.033 Uiso 1 1 calc R . . . .
C55 C 0.5736(3) 0.74522(10) 0.59925(10) 0.0406(5) Uani 1 1 d . . . . .
H55A H 0.551174 0.761020 0.564444 0.061 Uiso 1 1 calc GR . . . .
H55B H 0.631606 0.777568 0.631416 0.061 Uiso 1 1 calc GR . . . .
H55C H 0.484963 0.731327 0.610480 0.061 Uiso 1 1 calc GR . . . .
C56 C 0.6932(3) 0.66545(11) 0.64132(8) 0.0409(5) Uani 1 1 d . . . . .
H56A H 0.604542 0.654158 0.653874 0.061 Uiso 1 1 calc GR . . . .
H56B H 0.756154 0.696943 0.672780 0.061 Uiso 1 1 calc GR . . . .
H56C H 0.740681 0.629466 0.632161 0.061 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
Sb1 Cl1 2.3939(4) . ?
Sb1 N1 2.0395(13) . ?
Sb1 N2 2.0265(12) . ?
Si6 O1 1.6182(13) . ?
Si6 N2 1.7463(13) . ?
Si6 C15 1.8466(16) . ?
Si6 C16 1.8521(19) . ?
Si10 O1 1.6276(12) . ?
Si10 N1 1.7413(14) . ?
Si10 C13 1.8382(17) . ?
Si10 C14 1.8616(19) . ?
N1 C1 1.4547(18) . ?
N2 C17 1.4490(18) . ?
C1 C2 1.418(2) . ?
C1 C6 1.411(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.521(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(2) . ?
C6 C10 1.518(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.535(3) . ?
C7 C9 1.537(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.532(2) . ?
C10 C12 1.533(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.408(2) . ?
C17 C22 1.416(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.515(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(2) . ?
C22 C26 1.512(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.536(2) . ?
C23 C25 1.521(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.532(2) . ?
C26 C28 1.530(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Sb3 Cl3 2.3942(4) . ?
Sb3 N5 2.0251(12) . ?
Sb3 N6 2.0308(12) . ?
Si4 O3 1.6213(13) . ?
Si4 N5 1.7432(12) . ?
Si4 C69 1.8450(17) . ?
Si4 C70 1.8525(18) . ?
Si8 O3 1.6272(13) . ?
Si8 N6 1.7436(12) . ?
Si8 C71 1.8619(16) . ?
Si8 C72 1.8438(16) . ?
N5 C57 1.4519(19) . ?
N6 C73 1.4562(19) . ?
C57 C58 1.414(2) . ?
C57 C62 1.409(2) . ?
C58 C59 1.396(2) . ?
C58 C63 1.510(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.397(2) . ?
C62 C66 1.514(2) . ?
C63 H63 0.9800 . ?
C63 C64 1.525(2) . ?
C63 C65 1.531(2) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66 0.9800 . ?
C66 C67 1.529(2) . ?
C66 C68 1.529(3) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.4134(19) . ?
C73 C78 1.415(2) . ?
C74 C75 1.394(2) . ?
C74 C79 1.516(2) . ?
C75 H75 0.9300 . ?
C75 C76 1.378(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.382(2) . ?
C77 H77 0.9300 . ?
C77 C78 1.395(2) . ?
C78 C82 1.520(2) . ?
C79 H79 0.9800 . ?
C79 C80 1.540(2) . ?
C79 C81 1.530(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9800 . ?
C82 C83 1.534(2) . ?
C82 C84 1.537(2) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
Sb2 Cl2 2.3979(4) . ?
Sb2 N3 2.0298(12) . ?
Sb2 N4 2.0323(13) . ?
Si5 O2 1.6281(12) . ?
Si5 N3 1.7420(13) . ?
Si5 C41 1.8479(17) . ?
Si5 C42 1.8521(17) . ?
Si11 O2 1.6281(12) . ?
Si11 N4 1.7370(14) . ?
Si11 C43 1.8454(18) . ?
Si11 C44 1.8588(19) . ?
N3 C29 1.4507(18) . ?
N4 C45 1.4523(18) . ?
C29 C30 1.415(2) . ?
C29 C34 1.410(2) . ?
C30 C31 1.390(2) . ?
C30 C35 1.513(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.397(2) . ?
C34 C38 1.513(2) . ?
C35 H35 0.9800 . ?
C35 C36 1.524(3) . ?
C35 C37 1.533(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.528(2) . ?
C38 C40 1.533(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.413(2) . ?
C45 C50 1.416(2) . ?
C46 C47 1.396(2) . ?
C46 C51 1.517(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(2) . ?
C50 C54 1.516(2) . ?
C51 H51 0.9800 . ?
C51 C52 1.533(2) . ?
C51 C53 1.535(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.529(3) . ?
C54 C56 1.536(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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 Sb1 Cl1 96.91(4) . . ?
N2 Sb1 Cl1 98.51(4) . . ?
N2 Sb1 N1 100.23(5) . . ?
O1 Si6 N2 104.79(6) . . ?
O1 Si6 C15 111.79(8) . . ?
O1 Si6 C16 106.05(10) . . ?
N2 Si6 C15 109.90(7) . . ?
N2 Si6 C16 114.65(8) . . ?
C15 Si6 C16 109.56(9) . . ?
O1 Si10 N1 105.90(7) . . ?
O1 Si10 C13 108.10(8) . . ?
O1 Si10 C14 108.29(8) . . ?
N1 Si10 C13 112.12(7) . . ?
N1 Si10 C14 113.90(7) . . ?
C13 Si10 C14 108.30(9) . . ?
Si6 O1 Si10 140.81(8) . . ?
Si10 N1 Sb1 122.53(6) . . ?
C1 N1 Sb1 113.89(9) . . ?
C1 N1 Si10 121.59(10) . . ?
Si6 N2 Sb1 125.55(6) . . ?
C17 N2 Sb1 114.02(9) . . ?
C17 N2 Si6 120.28(9) . . ?
C2 C1 N1 120.16(13) . . ?
C6 C1 N1 120.37(12) . . ?
C6 C1 C2 119.47(13) . . ?
C1 C2 C7 124.49(13) . . ?
C3 C2 C1 118.73(14) . . ?
C3 C2 C7 116.76(13) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.86(15) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.33(14) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.58(15) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C10 123.48(13) . . ?
C5 C6 C1 119.03(14) . . ?
C5 C6 C10 117.49(13) . . ?
C2 C7 H7 108.6 . . ?
C2 C7 C8 111.66(16) . . ?
C2 C7 C9 110.39(15) . . ?
C8 C7 H7 108.6 . . ?
C8 C7 C9 108.97(16) . . ?
C9 C7 H7 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.0 . . ?
C6 C10 C11 111.60(14) . . ?
C6 C10 C12 110.79(14) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 110.43(14) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si10 C13 H13A 109.5 . . ?
Si10 C13 H13B 109.5 . . ?
Si10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si10 C14 H14A 109.5 . . ?
Si10 C14 H14B 109.5 . . ?
Si10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si6 C15 H15A 109.5 . . ?
Si6 C15 H15B 109.5 . . ?
Si6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 120.79(13) . . ?
C18 C17 C22 120.36(13) . . ?
C22 C17 N2 118.83(13) . . ?
C17 C18 C23 123.26(14) . . ?
C19 C18 C17 118.67(15) . . ?
C19 C18 C23 118.06(15) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.42(16) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.56(15) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.69(16) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C26 121.92(13) . . ?
C21 C22 C17 118.26(15) . . ?
C21 C22 C26 119.79(14) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C24 111.52(14) . . ?
C18 C23 C25 111.41(16) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 110.45(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.5 . . ?
C22 C26 C27 113.54(14) . . ?
C22 C26 C28 110.63(14) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 109.82(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 Sb3 Cl3 97.47(4) . . ?
N5 Sb3 N6 100.34(5) . . ?
N6 Sb3 Cl3 96.90(3) . . ?
O3 Si4 N5 104.51(6) . . ?
O3 Si4 C69 111.42(8) . . ?
O3 Si4 C70 105.83(9) . . ?
N5 Si4 C69 109.75(7) . . ?
N5 Si4 C70 115.16(7) . . ?
C69 Si4 C70 110.00(10) . . ?
O3 Si8 N6 106.20(6) . . ?
O3 Si8 C71 109.29(8) . . ?
O3 Si8 C72 108.04(7) . . ?
N6 Si8 C71 113.35(7) . . ?
N6 Si8 C72 111.56(7) . . ?
C72 Si8 C71 108.24(8) . . ?
Si4 O3 Si8 140.77(7) . . ?
Si4 N5 Sb3 124.96(7) . . ?
C57 N5 Sb3 113.60(9) . . ?
C57 N5 Si4 121.09(10) . . ?
Si8 N6 Sb3 123.39(7) . . ?
C73 N6 Sb3 115.37(8) . . ?
C73 N6 Si8 120.09(9) . . ?
C58 C57 N5 118.96(13) . . ?
C62 C57 N5 120.68(13) . . ?
C62 C57 C58 120.36(14) . . ?
C57 C58 C63 122.42(13) . . ?
C59 C58 C57 118.31(15) . . ?
C59 C58 C63 119.24(14) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.66(16) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.64(16) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.23(17) . . ?
C62 C61 H61 119.4 . . ?
C57 C62 C66 122.80(14) . . ?
C61 C62 C57 118.79(15) . . ?
C61 C62 C66 118.40(15) . . ?
C58 C63 H63 107.7 . . ?
C58 C63 C64 110.78(13) . . ?
C58 C63 C65 112.96(15) . . ?
C64 C63 H63 107.7 . . ?
C64 C63 C65 109.67(14) . . ?
C65 C63 H63 107.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66 107.9 . . ?
C62 C66 C67 110.61(14) . . ?
C62 C66 C68 112.17(15) . . ?
C67 C66 H66 107.9 . . ?
C68 C66 H66 107.9 . . ?
C68 C66 C67 110.16(16) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si4 C69 H69A 109.5 . . ?
Si4 C69 H69B 109.5 . . ?
Si4 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si4 C70 H70A 109.5 . . ?
Si4 C70 H70B 109.5 . . ?
Si4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si8 C71 H71A 109.5 . . ?
Si8 C71 H71B 109.5 . . ?
Si8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si8 C72 H72A 109.5 . . ?
Si8 C72 H72B 109.5 . . ?
Si8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N6 120.10(12) . . ?
C74 C73 C78 119.98(14) . . ?
C78 C73 N6 119.91(12) . . ?
C73 C74 C79 123.48(13) . . ?
C75 C74 C73 118.76(13) . . ?
C75 C74 C79 117.76(13) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.76(15) . . ?
C76 C75 H75 119.1 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.05(15) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 119.0 . . ?
C76 C77 C78 122.10(15) . . ?
C78 C77 H77 119.0 . . ?
C73 C78 C82 124.27(14) . . ?
C77 C78 C73 118.22(14) . . ?
C77 C78 C82 117.47(13) . . ?
C74 C79 H79 108.1 . . ?
C74 C79 C80 110.63(12) . . ?
C74 C79 C81 112.27(13) . . ?
C80 C79 H79 108.1 . . ?
C81 C79 H79 108.1 . . ?
C81 C79 C80 109.63(12) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 108.6 . . ?
C78 C82 C83 112.81(14) . . ?
C78 C82 C84 109.65(13) . . ?
C83 C82 H82 108.6 . . ?
C83 C82 C84 108.51(13) . . ?
C84 C82 H82 108.6 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N3 Sb2 Cl2 97.48(4) . . ?
N3 Sb2 N4 100.38(5) . . ?
N4 Sb2 Cl2 96.18(4) . . ?
O2 Si5 N3 104.31(6) . . ?
O2 Si5 C41 107.40(7) . . ?
O2 Si5 C42 110.84(8) . . ?
N3 Si5 C41 113.97(7) . . ?
N3 Si5 C42 111.32(7) . . ?
C41 Si5 C42 108.87(8) . . ?
O2 Si11 N4 105.49(6) . . ?
O2 Si11 C43 107.12(8) . . ?
O2 Si11 C44 110.06(8) . . ?
N4 Si11 C43 113.40(8) . . ?
N4 Si11 C44 111.96(8) . . ?
C43 Si11 C44 108.65(10) . . ?
Si11 O2 Si5 138.07(8) . . ?
Si5 N3 Sb2 124.28(6) . . ?
C29 N3 Sb2 115.24(9) . . ?
C29 N3 Si5 119.80(9) . . ?
Si11 N4 Sb2 123.07(6) . . ?
C45 N4 Sb2 115.53(10) . . ?
C45 N4 Si11 120.98(10) . . ?
C30 C29 N3 118.82(13) . . ?
C34 C29 N3 120.95(13) . . ?
C34 C29 C30 120.21(13) . . ?
C29 C30 C35 122.12(13) . . ?
C31 C30 C29 118.60(15) . . ?
C31 C30 C35 119.19(14) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.54(16) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.55(15) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.52(16) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C38 122.60(13) . . ?
C33 C34 C29 118.57(15) . . ?
C33 C34 C38 118.74(15) . . ?
C30 C35 H35 107.5 . . ?
C30 C35 C36 110.17(15) . . ?
C30 C35 C37 113.77(15) . . ?
C36 C35 H35 107.5 . . ?
C36 C35 C37 110.07(15) . . ?
C37 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 108.1 . . ?
C34 C38 C39 110.04(14) . . ?
C34 C38 C40 113.38(14) . . ?
C39 C38 H38 108.1 . . ?
C39 C38 C40 109.10(15) . . ?
C40 C38 H38 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si5 C41 H41A 109.5 . . ?
Si5 C41 H41B 109.5 . . ?
Si5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C42 H42A 109.5 . . ?
Si5 C42 H42B 109.5 . . ?
Si5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si11 C43 H43A 109.5 . . ?
Si11 C43 H43B 109.5 . . ?
Si11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si11 C44 H44A 109.5 . . ?
Si11 C44 H44B 109.5 . . ?
Si11 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 120.27(12) . . ?
C46 C45 C50 119.97(13) . . ?
C50 C45 N4 119.76(13) . . ?
C45 C46 C51 123.45(13) . . ?
C47 C46 C45 118.74(14) . . ?
C47 C46 C51 117.79(14) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.55(16) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.40(15) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 121.90(15) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 C54 124.11(14) . . ?
C49 C50 C45 118.38(15) . . ?
C49 C50 C54 117.50(14) . . ?
C46 C51 H51 108.0 . . ?
C46 C51 C52 110.59(14) . . ?
C46 C51 C53 112.30(14) . . ?
C52 C51 H51 108.0 . . ?
C52 C51 C53 109.77(14) . . ?
C53 C51 H51 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 108.4 . . ?
C50 C54 C55 110.52(17) . . ?
C50 C54 C56 111.79(16) . . ?
C55 C54 H54 108.4 . . ?
C55 C54 C56 109.18(16) . . ?
C56 C54 H54 108.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Sb1 N1 C1 C2 102.63(14) . . . . ?
Sb1 N1 C1 C6 -77.25(16) . . . . ?
Sb1 N2 C17 C18 -88.93(14) . . . . ?
Sb1 N2 C17 C22 92.69(14) . . . . ?
Si6 N2 C17 C18 86.75(16) . . . . ?
Si6 N2 C17 C22 -91.64(15) . . . . ?
Si10 N1 C1 C2 -93.02(16) . . . . ?
Si10 N1 C1 C6 87.10(16) . . . . ?
O1 Si6 N2 Sb1 -33.22(10) . . . . ?
O1 Si6 N2 C17 151.63(11) . . . . ?
O1 Si10 N1 Sb1 -38.67(9) . . . . ?
O1 Si10 N1 C1 158.34(11) . . . . ?
N1 Si10 O1 Si6 43.00(16) . . . . ?
N1 C1 C2 C3 179.07(15) . . . . ?
N1 C1 C2 C7 -2.3(2) . . . . ?
N1 C1 C6 C5 -179.72(15) . . . . ?
N1 C1 C6 C10 1.0(2) . . . . ?
N2 Si6 O1 Si10 -7.80(16) . . . . ?
N2 C17 C18 C19 -179.12(14) . . . . ?
N2 C17 C18 C23 2.1(2) . . . . ?
N2 C17 C22 C21 -179.59(14) . . . . ?
N2 C17 C22 C26 -1.7(2) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C7 C8 119.99(18) . . . . ?
C1 C2 C7 C9 -118.62(18) . . . . ?
C1 C6 C10 C11 -124.93(17) . . . . ?
C1 C6 C10 C12 111.57(17) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C2 C1 C6 C10 -178.92(15) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C2 C7 C8 -61.4(2) . . . . ?
C3 C2 C7 C9 60.0(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C10 179.73(16) . . . . ?
C5 C6 C10 C11 55.7(2) . . . . ?
C5 C6 C10 C12 -67.76(19) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
C6 C1 C2 C7 177.58(16) . . . . ?
C7 C2 C3 C4 -177.76(17) . . . . ?
C13 Si10 O1 Si6 163.33(14) . . . . ?
C13 Si10 N1 Sb1 -156.35(9) . . . . ?
C13 Si10 N1 C1 40.66(14) . . . . ?
C14 Si10 O1 Si6 -79.54(16) . . . . ?
C14 Si10 N1 Sb1 80.23(10) . . . . ?
C14 Si10 N1 C1 -82.76(12) . . . . ?
C15 Si6 O1 Si10 111.19(15) . . . . ?
C15 Si6 N2 Sb1 -153.48(9) . . . . ?
C15 Si6 N2 C17 31.38(13) . . . . ?
C16 Si6 O1 Si10 -129.46(15) . . . . ?
C16 Si6 N2 Sb1 82.61(12) . . . . ?
C16 Si6 N2 C17 -92.54(14) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C23 C24 -119.18(18) . . . . ?
C17 C18 C23 C25 116.89(18) . . . . ?
C17 C22 C26 C27 139.07(16) . . . . ?
C17 C22 C26 C28 -96.92(17) . . . . ?
C18 C17 C22 C21 2.0(2) . . . . ?
C18 C17 C22 C26 179.96(14) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C19 C18 C23 C24 62.0(2) . . . . ?
C19 C18 C23 C25 -61.90(19) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C17 -1.9(2) . . . . ?
C20 C21 C22 C26 -179.90(16) . . . . ?
C21 C22 C26 C27 -43.0(2) . . . . ?
C21 C22 C26 C28 80.98(18) . . . . ?
C22 C17 C18 C19 -0.8(2) . . . . ?
C22 C17 C18 C23 -179.55(14) . . . . ?
C23 C18 C19 C20 178.16(16) . . . . ?
Sb3 N5 C57 C58 93.14(13) . . . . ?
Sb3 N5 C57 C62 -87.82(14) . . . . ?
Sb3 N6 C73 C74 -77.65(14) . . . . ?
Sb3 N6 C73 C78 102.93(13) . . . . ?
Si4 N5 C57 C58 -93.32(15) . . . . ?
Si4 N5 C57 C62 85.73(15) . . . . ?
Si8 N6 C73 C74 90.49(14) . . . . ?
Si8 N6 C73 C78 -88.93(15) . . . . ?
O3 Si4 N5 Sb3 -32.85(9) . . . . ?
O3 Si4 N5 C57 154.37(11) . . . . ?
O3 Si8 N6 Sb3 -31.67(9) . . . . ?
O3 Si8 N6 C73 161.18(10) . . . . ?
N5 Si4 O3 Si8 -13.32(15) . . . . ?
N5 C57 C58 C59 -179.40(13) . . . . ?
N5 C57 C58 C63 -1.3(2) . . . . ?
N5 C57 C62 C61 -179.65(14) . . . . ?
N5 C57 C62 C66 1.6(2) . . . . ?
N6 Si8 O3 Si4 45.13(14) . . . . ?
N6 C73 C74 C75 -176.61(13) . . . . ?
N6 C73 C74 C79 4.0(2) . . . . ?
N6 C73 C78 C77 175.41(13) . . . . ?
N6 C73 C78 C82 -6.9(2) . . . . ?
C57 C58 C59 C60 -1.2(2) . . . . ?
C57 C58 C63 C64 -102.61(17) . . . . ?
C57 C58 C63 C65 133.91(15) . . . . ?
C57 C62 C66 C67 114.64(18) . . . . ?
C57 C62 C66 C68 -121.92(18) . . . . ?
C58 C57 C62 C61 -0.6(2) . . . . ?
C58 C57 C62 C66 -179.33(14) . . . . ?
C58 C59 C60 C61 0.0(3) . . . . ?
C59 C58 C63 C64 75.52(18) . . . . ?
C59 C58 C63 C65 -48.0(2) . . . . ?
C59 C60 C61 C62 1.0(3) . . . . ?
C60 C61 C62 C57 -0.7(3) . . . . ?
C60 C61 C62 C66 178.10(16) . . . . ?
C61 C62 C66 C67 -64.1(2) . . . . ?
C61 C62 C66 C68 59.4(2) . . . . ?
C62 C57 C58 C59 1.6(2) . . . . ?
C62 C57 C58 C63 179.69(14) . . . . ?
C63 C58 C59 C60 -179.45(16) . . . . ?
C69 Si4 O3 Si8 105.14(14) . . . . ?
C69 Si4 N5 Sb3 -152.44(9) . . . . ?
C69 Si4 N5 C57 34.78(14) . . . . ?
C70 Si4 O3 Si8 -135.32(13) . . . . ?
C70 Si4 N5 Sb3 82.80(12) . . . . ?
C70 Si4 N5 C57 -89.98(14) . . . . ?
C71 Si8 O3 Si4 -77.49(14) . . . . ?
C71 Si8 N6 Sb3 88.33(10) . . . . ?
C71 Si8 N6 C73 -78.81(12) . . . . ?
C72 Si8 O3 Si4 164.94(12) . . . . ?
C72 Si8 N6 Sb3 -149.17(8) . . . . ?
C72 Si8 N6 C73 43.69(12) . . . . ?
C73 C74 C75 C76 0.5(2) . . . . ?
C73 C74 C79 C80 110.82(16) . . . . ?
C73 C74 C79 C81 -126.37(15) . . . . ?
C73 C78 C82 C83 127.21(16) . . . . ?
C73 C78 C82 C84 -111.73(17) . . . . ?
C74 C73 C78 C77 -4.0(2) . . . . ?
C74 C73 C78 C82 173.69(14) . . . . ?
C74 C75 C76 C77 -2.6(3) . . . . ?
C75 C74 C79 C80 -68.62(18) . . . . ?
C75 C74 C79 C81 54.20(18) . . . . ?
C75 C76 C77 C78 1.3(3) . . . . ?
C76 C77 C78 C73 2.0(2) . . . . ?
C76 C77 C78 C82 -175.87(15) . . . . ?
C77 C78 C82 C83 -55.07(19) . . . . ?
C77 C78 C82 C84 65.98(19) . . . . ?
C78 C73 C74 C75 2.8(2) . . . . ?
C78 C73 C74 C79 -176.63(13) . . . . ?
C79 C74 C75 C76 179.99(15) . . . . ?
Sb2 N3 C29 C30 -98.66(14) . . . . ?
Sb2 N3 C29 C34 83.22(15) . . . . ?
Sb2 N4 C45 C46 81.01(16) . . . . ?
Sb2 N4 C45 C50 -99.64(15) . . . . ?
Si5 N3 C29 C30 90.39(15) . . . . ?
Si5 N3 C29 C34 -87.73(16) . . . . ?
Si11 N4 C45 C46 -91.78(16) . . . . ?
Si11 N4 C45 C50 87.56(17) . . . . ?
O2 Si5 N3 Sb2 26.84(10) . . . . ?
O2 Si5 N3 C29 -163.07(11) . . . . ?
O2 Si11 N4 Sb2 27.57(9) . . . . ?
O2 Si11 N4 C45 -160.19(11) . . . . ?
N3 Si5 O2 Si11 29.34(14) . . . . ?
N3 C29 C30 C31 -179.29(14) . . . . ?
N3 C29 C30 C35 4.3(2) . . . . ?
N3 C29 C34 C33 178.54(14) . . . . ?
N3 C29 C34 C38 -4.8(2) . . . . ?
N4 Si11 O2 Si5 -57.05(13) . . . . ?
N4 C45 C46 C47 176.64(16) . . . . ?
N4 C45 C46 C51 -4.9(2) . . . . ?
N4 C45 C50 C49 -176.96(16) . . . . ?
N4 C45 C50 C54 3.9(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C29 C30 C35 C36 98.77(18) . . . . ?
C29 C30 C35 C37 -137.08(16) . . . . ?
C29 C34 C38 C39 -104.27(18) . . . . ?
C29 C34 C38 C40 133.24(17) . . . . ?
C30 C29 C34 C33 0.4(2) . . . . ?
C30 C29 C34 C38 177.08(14) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C30 C35 C36 -77.64(19) . . . . ?
C31 C30 C35 C37 46.5(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C29 0.3(3) . . . . ?
C32 C33 C34 C38 -176.45(16) . . . . ?
C33 C34 C38 C39 72.36(19) . . . . ?
C33 C34 C38 C40 -50.1(2) . . . . ?
C34 C29 C30 C31 -1.2(2) . . . . ?
C34 C29 C30 C35 -177.59(15) . . . . ?
C35 C30 C31 C32 177.68(16) . . . . ?
C41 Si5 O2 Si11 150.62(12) . . . . ?
C41 Si5 N3 Sb2 -89.98(10) . . . . ?
C41 Si5 N3 C29 80.11(13) . . . . ?
C42 Si5 O2 Si11 -90.56(13) . . . . ?
C42 Si5 N3 Sb2 146.42(9) . . . . ?
C42 Si5 N3 C29 -43.50(13) . . . . ?
C43 Si11 O2 Si5 -178.16(13) . . . . ?
C43 Si11 N4 Sb2 144.49(9) . . . . ?
C43 Si11 N4 C45 -43.27(14) . . . . ?
C44 Si11 O2 Si5 63.90(15) . . . . ?
C44 Si11 N4 Sb2 -92.14(10) . . . . ?
C44 Si11 N4 C45 80.10(13) . . . . ?
C45 C46 C47 C48 1.1(3) . . . . ?
C45 C46 C51 C52 -109.89(18) . . . . ?
C45 C46 C51 C53 127.11(17) . . . . ?
C45 C50 C54 C55 113.12(19) . . . . ?
C45 C50 C54 C56 -125.06(19) . . . . ?
C46 C45 C50 C49 2.4(3) . . . . ?
C46 C45 C50 C54 -176.72(17) . . . . ?
C46 C47 C48 C49 0.9(3) . . . . ?
C47 C46 C51 C52 68.6(2) . . . . ?
C47 C46 C51 C53 -54.4(2) . . . . ?
C47 C48 C49 C50 -1.2(3) . . . . ?
C48 C49 C50 C45 -0.4(3) . . . . ?
C48 C49 C50 C54 178.8(2) . . . . ?
C49 C50 C54 C55 -66.0(2) . . . . ?
C49 C50 C54 C56 55.8(2) . . . . ?
C50 C45 C46 C47 -2.7(3) . . . . ?
C50 C45 C46 C51 175.79(16) . . . . ?
C51 C46 C47 C48 -177.53(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END

