# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_bamm51_0m
_database_code_depnum_ccdc_archive 'CCDC 1527342'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H32 P2 Si2'
_chemical_formula_sum            'C18 H32 P2 Si2'
_chemical_formula_weight         366.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   7.1303(4)
_cell_length_b                   8.7216(5)
_cell_length_c                   9.2829(6)
_cell_angle_alpha                82.676(2)
_cell_angle_beta                 83.138(2)
_cell_angle_gamma                72.688(2)
_cell_volume                     544.60(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6246
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.054
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1352 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.9488.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             198
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.072
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12461
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2122
_reflns_number_total             2399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.2326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1092
_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:
 C1(H1), C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3C,H3A,H3B), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9813(3) 0.7903(2) 0.7633(2) 0.0288(4) Uani 1 1 d . . . . .
H1 H 1.0560 0.7119 0.8394 0.035 Uiso 1 1 calc R . . . .
C2 C 1.1087(3) 0.7718(3) 0.6181(2) 0.0400(5) Uani 1 1 d . . . . .
H2A H 1.0332 0.8398 0.5400 0.060 Uiso 1 1 calc GR . . . .
H2B H 1.1473 0.6587 0.5971 0.060 Uiso 1 1 calc GR . . . .
H2C H 1.2270 0.8050 0.6242 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.9420(3) 0.9611(2) 0.8089(2) 0.0373(4) Uani 1 1 d . . . . .
H3C H 1.0678 0.9831 0.8145 0.056 Uiso 1 1 calc GR . . . .
H3A H 0.8666 0.9691 0.9044 0.056 Uiso 1 1 calc GR . . . .
H3B H 0.8665 1.0400 0.7367 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.8031(3) 0.5245(2) 0.7010(2) 0.0308(4) Uani 1 1 d . . . . .
H4 H 0.8745 0.5191 0.6015 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9409(4) 0.4054(2) 0.8064(3) 0.0548(7) Uani 1 1 d . . . . .
H5A H 0.8751 0.4076 0.9054 0.082 Uiso 1 1 calc GR . . . .
H5B H 1.0624 0.4365 0.8049 0.082 Uiso 1 1 calc GR . . . .
H5C H 0.9730 0.2963 0.7762 0.082 Uiso 1 1 calc GR . . . .
C6 C 0.6155(3) 0.4745(2) 0.6947(2) 0.0404(5) Uani 1 1 d . . . . .
H6A H 0.6517 0.3632 0.6692 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.5355 0.5465 0.6208 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.5395 0.4820 0.7901 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.6019(2) 0.88545(18) 0.60862(17) 0.0212(3) Uani 1 1 d . . . . .
C8 C 0.6205(2) 0.85163(19) 0.46352(17) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.7029 0.7500 0.4369 0.028 Uiso 1 1 calc R . . . .
C9 C 0.4789(2) 1.03674(19) 0.64304(17) 0.0237(3) Uani 1 1 d . . . . .
H9 H 0.4631 1.0636 0.7406 0.028 Uiso 1 1 calc R . . . .
Si1 Si 0.74738(6) 0.73781(5) 0.74850(5) 0.02195(15) Uani 1 1 d . . . . .
P1 P 0.57405(8) 0.75969(6) 0.95650(5) 0.03786(17) Uani 1 1 d . . . . .


_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
C1 H1 1.0000 . ?
C1 C2 1.531(3) . ?
C1 C3 1.536(2) . ?
C1 Si1 1.8807(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.538(2) . ?
C4 C6 1.535(3) . ?
C4 Si1 1.8817(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.398(2) . ?
C7 C9 1.401(2) . ?
C7 Si1 1.8764(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) 2_676 ?
C9 C8 1.393(2) 2_676 ?
C9 H9 0.9500 . ?
Si1 P1 2.1622(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 108.1 . . ?
C2 C1 C3 110.49(15) . . ?
C2 C1 Si1 109.54(12) . . ?
C3 C1 H1 108.1 . . ?
C3 C1 Si1 112.47(13) . . ?
Si1 C1 H1 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3C C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C5 C4 H4 107.3 . . ?
C5 C4 Si1 111.19(13) . . ?
C6 C4 H4 107.3 . . ?
C6 C4 C5 110.94(16) . . ?
C6 C4 Si1 112.39(13) . . ?
Si1 C4 H4 107.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 117.32(14) . . ?
C8 C7 Si1 120.91(12) . . ?
C9 C7 Si1 121.68(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.60(15) 2_676 . ?
C9 C8 H8 119.2 2_676 . ?
C7 C9 H9 119.5 . . ?
C8 C9 C7 121.08(15) 2_676 . ?
C8 C9 H9 119.5 2_676 . ?
C1 Si1 C4 110.84(8) . . ?
C1 Si1 P1 108.66(6) . . ?
C4 Si1 P1 108.66(7) . . ?
C7 Si1 C1 109.03(7) . . ?
C7 Si1 C4 111.27(7) . . ?
C7 Si1 P1 108.30(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
C2 C1 Si1 C4 59.35(14) . . . . ?
C2 C1 Si1 C7 -63.46(14) . . . . ?
C2 C1 Si1 P1 178.69(11) . . . . ?
C3 C1 Si1 C4 -177.37(13) . . . . ?
C3 C1 Si1 C7 59.82(15) . . . . ?
C3 C1 Si1 P1 -58.03(14) . . . . ?
C5 C4 Si1 C1 52.38(18) . . . . ?
C5 C4 Si1 C7 173.88(15) . . . . ?
C5 C4 Si1 P1 -66.96(16) . . . . ?
C6 C4 Si1 C1 177.43(13) . . . . ?
C6 C4 Si1 C7 -61.06(15) . . . . ?
C6 C4 Si1 P1 58.09(14) . . . . ?
C8 C7 C9 C8 0.0(2) . . . 2_676 ?
C8 C7 Si1 C1 93.69(14) . . . . ?
C8 C7 Si1 C4 -28.86(15) . . . . ?
C8 C7 Si1 P1 -148.23(12) . . . . ?
C9 C7 C8 C9 0.0(3) . . . 2_676 ?
C9 C7 Si1 C1 -82.86(14) . . . . ?
C9 C7 Si1 C4 154.59(13) . . . . ?
C9 C7 Si1 P1 35.22(14) . . . . ?
Si1 C7 C8 C9 -176.74(12) . . . 2_676 ?
Si1 C7 C9 C8 176.71(12) . . . 2_676 ?

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

data_kr333_p-1
_database_code_depnum_ccdc_archive 'CCDC 1527339'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H32 N2 Si2'
_chemical_formula_sum            'C18 H32 N2 Si2'
_chemical_formula_weight         332.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.1205(4)
_cell_length_b                   8.6746(5)
_cell_length_c                   9.1371(5)
_cell_angle_alpha                82.356(2)
_cell_angle_beta                 76.703(2)
_cell_angle_gamma                68.797(2)
_cell_volume                     511.29(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.9612.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.114
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12788
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2234
_reflns_number_total             2461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+0.4616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1215
_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), C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.27114(7) 0.74719(5) 0.23603(5) 0.01243(15) Uani 1 1 d . . . . .
N1 N 0.4315(2) 0.70142(16) 0.05461(14) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.4050(2) 0.60875(19) 0.38525(18) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.5471(2) 0.4498(2) 0.35429(18) 0.0143(3) Uani 1 1 d . . . . .
H2 H 0.5812 0.4136 0.2549 0.017 Uiso 1 1 calc R . . . .
C7 C 0.2123(3) 0.9707(2) 0.27090(18) 0.0153(3) Uani 1 1 d . . . . .
H7 H 0.1275 0.9913 0.3747 0.018 Uiso 1 1 calc R . . . .
C4 C 0.0270(3) 0.7070(2) 0.24303(19) 0.0158(3) Uani 1 1 d . . . . .
H4 H -0.0510 0.7904 0.1723 0.019 Uiso 1 1 calc R . . . .
C3 C 0.6394(2) 0.3439(2) 0.46587(18) 0.0146(3) Uani 1 1 d . . . . .
H3 H 0.7347 0.2371 0.4408 0.018 Uiso 1 1 calc R . . . .
C6 C 0.0687(3) 0.5342(2) 0.1918(2) 0.0231(4) Uani 1 1 d . . . . .
H6A H 0.1392 0.5263 0.0860 0.035 Uiso 1 1 calc GR . . . .
H6B H -0.0619 0.5157 0.2026 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.1553 0.4502 0.2540 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.0844(3) 1.0877(2) 0.1602(2) 0.0253(4) Uani 1 1 d . . . . .
H8A H 0.1609 1.0666 0.0568 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.0567 1.2029 0.1805 0.038 Uiso 1 1 calc GR . . . .
H8C H -0.0458 1.0684 0.1728 0.038 Uiso 1 1 calc GR . . . .
C5 C -0.1074(3) 0.7309(2) 0.4017(2) 0.0212(4) Uani 1 1 d . . . . .
H5A H -0.0283 0.6597 0.4751 0.032 Uiso 1 1 calc GR . . . .
H5B H -0.2288 0.7012 0.4053 0.032 Uiso 1 1 calc GR . . . .
H5C H -0.1508 0.8469 0.4259 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.4072(3) 1.0105(2) 0.2649(2) 0.0238(4) Uani 1 1 d . . . . .
H9A H 0.4804 0.9419 0.3424 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.3693 1.1278 0.2831 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.4963 0.9874 0.1654 0.036 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
Si1 N1 1.7848(14) . ?
Si1 C1 1.8826(16) . ?
Si1 C7 1.8849(17) . ?
Si1 C4 1.8787(17) . ?
C1 C2 1.403(2) . ?
C1 C3 1.406(2) 2_666 ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.537(2) . ?
C7 C9 1.534(2) . ?
C4 H4 1.0000 . ?
C4 C6 1.535(2) . ?
C4 C5 1.536(2) . ?
C3 C1 1.406(2) 2_666 ?
C3 H3 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 109.84(7) . . ?
N1 Si1 C7 109.38(7) . . ?
N1 Si1 C4 109.04(7) . . ?
C1 Si1 C7 109.83(7) . . ?
C4 Si1 C1 108.48(7) . . ?
C4 Si1 C7 110.25(7) . . ?
C2 C1 Si1 121.26(12) . . ?
C2 C1 C3 116.85(14) . 2_666 ?
C3 C1 Si1 121.82(12) 2_666 . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.53(15) . . ?
C3 C2 H2 119.2 . . ?
Si1 C7 H7 107.5 . . ?
C8 C7 Si1 111.20(12) . . ?
C8 C7 H7 107.5 . . ?
C9 C7 Si1 112.33(12) . . ?
C9 C7 H7 107.5 . . ?
C9 C7 C8 110.52(14) . . ?
Si1 C4 H4 107.8 . . ?
C6 C4 Si1 112.04(12) . . ?
C6 C4 H4 107.8 . . ?
C6 C4 C5 110.68(14) . . ?
C5 C4 Si1 110.60(11) . . ?
C5 C4 H4 107.8 . . ?
C1 C3 H3 119.2 2_666 . ?
C2 C3 C1 121.62(15) . 2_666 ?
C2 C3 H3 119.2 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C3 -176.94(12) . . . . ?
N1 Si1 C1 C2 -29.24(15) . . . . ?
N1 Si1 C1 C3 153.84(13) . . . 2_666 ?
N1 Si1 C7 C8 64.88(14) . . . . ?
N1 Si1 C7 C9 -59.57(14) . . . . ?
N1 Si1 C4 C6 51.23(14) . . . . ?
N1 Si1 C4 C5 175.22(11) . . . . ?
C1 Si1 C7 C8 -174.50(12) . . . . ?
C1 Si1 C7 C9 61.05(14) . . . . ?
C1 Si1 C4 C6 -68.37(13) . . . . ?
C1 Si1 C4 C5 55.62(13) . . . . ?
C1 C2 C3 C1 -0.1(3) . . . 2_666 ?
C7 Si1 C1 C2 -149.59(13) . . . . ?
C7 Si1 C1 C3 33.50(15) . . . 2_666 ?
C7 Si1 C4 C6 171.33(12) . . . . ?
C7 Si1 C4 C5 -64.68(13) . . . . ?
C4 Si1 C1 C2 89.85(14) . . . . ?
C4 Si1 C1 C3 -87.06(14) . . . 2_666 ?
C4 Si1 C7 C8 -55.01(14) . . . . ?
C4 Si1 C7 C9 -179.46(12) . . . . ?
C3 C1 C2 C3 0.1(3) 2_666 . . . ?

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

data_frk76p-1
_database_code_depnum_ccdc_archive 'CCDC 1527345'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT216_frk76p-1            
;
PROBLEM: Disordered C201    (An/Solv) ADP max/min Ratio          5.6 Note
RESPONSE: Results from a disordered toluene molecule
;
# Added during the CSD deposition process: Friday 13 January 2017 10:52 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H62 Ga2 P2 Si2'
_chemical_formula_weight         716.38

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;

;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4453(7)
_cell_length_b                   13.4431(9)
_cell_length_c                   14.5944(8)
_cell_angle_alpha                67.504(2)
_cell_angle_beta                 68.993(2)
_cell_angle_gamma                88.105(2)
_cell_volume                     1922.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7610
_cell_measurement_theta_min      2.680
_cell_measurement_theta_max      25.269

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.566
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_type   multi-scan
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20947
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6986
_reflns_number_gt                5549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Comments on the CHECKCIF errors

PLAT215 ALERT 3_A, PLAT215 ALERT 3_B and PLAT215 ALERT 3_C as well as most of the G level alerts result from the disordered toluene molecule, which we refined to the best of our knowledge.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.1002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6986
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.89081(6) 0.71929(5) 0.71271(5) 0.01103(15) Uani 1 1 d . . . . .
Si2 Si 1.16992(6) 0.19445(5) 0.74431(5) 0.01050(15) Uani 1 1 d . . . . .
C13 C 1.0609(2) 0.0706(2) 0.85392(19) 0.0147(6) Uani 1 1 d . . . . .
H13 H 1.0602 0.0684 0.9234 0.018 Uiso 1 1 calc R U . . .
C10 C 1.0001(2) 0.8376(2) 0.68607(19) 0.0154(6) Uani 1 1 d . . . . .
H10 H 1.0138 0.8240 0.7536 0.018 Uiso 1 1 calc R U . . .
C15 C 1.1108(3) -0.0334(2) 0.8430(2) 0.0237(6) Uani 1 1 d . . . . .
H15A H 1.1979 -0.0340 0.8397 0.036 Uiso 1 1 calc R U . . .
H15B H 1.0581 -0.0968 0.9050 0.036 Uiso 1 1 calc R U . . .
H15C H 1.1083 -0.0359 0.7775 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9388(3) 0.9417(2) 0.6589(2) 0.0219(6) Uani 1 1 d . . . . .
H11A H 0.8563 0.9319 0.7158 0.033 Uiso 1 1 calc R U . . .
H11B H 0.9927 1.0012 0.6523 0.033 Uiso 1 1 calc R U . . .
H11C H 0.9278 0.9591 0.5910 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9254(2) 0.0743(2) 0.8594(2) 0.0216(6) Uani 1 1 d . . . . .
H14A H 0.8956 0.1412 0.8663 0.032 Uiso 1 1 calc R U . . .
H14B H 0.9218 0.0725 0.7939 0.032 Uiso 1 1 calc R U . . .
H14C H 0.8716 0.0116 0.9214 0.032 Uiso 1 1 calc R U . . .
C12 C 1.1296(2) 0.8503(2) 0.5984(2) 0.0254(7) Uani 1 1 d . . . . .
H12A H 1.1674 0.7825 0.6174 0.038 Uiso 1 1 calc R U . . .
H12B H 1.1196 0.8672 0.5302 0.038 Uiso 1 1 calc R U . . .
H12C H 1.1845 0.9093 0.5914 0.038 Uiso 1 1 calc R U . . .
P2 P 1.10410(6) 0.34075(5) 0.77916(5) 0.01180(14) Uani 1 1 d . . . . .
P1 P 0.98533(6) 0.56736(5) 0.75830(5) 0.01228(15) Uani 1 1 d . . . . .
C19 C 1.2183(2) 0.5527(2) 0.50848(18) 0.0174(6) Uani 1 1 d . . . . .
H19A H 1.1406 0.5236 0.5075 0.021 Uiso 1 1 calc R U . . .
H19B H 1.2335 0.6317 0.4645 0.021 Uiso 1 1 calc R U . . .
C25 C 0.8111(2) 0.3232(2) 0.99680(18) 0.0160(6) Uani 1 1 d . . . . .
H25A H 0.7318 0.3552 1.0184 0.019 Uiso 1 1 calc R U . . .
H25B H 0.7885 0.2439 1.0242 0.019 Uiso 1 1 calc R U . . .
C22 C 1.3408(3) 0.5169(3) 0.7925(2) 0.0309(7) Uani 1 1 d . . . . .
H22A H 1.2603 0.5107 0.8502 0.046 Uiso 1 1 calc R U . . .
H22B H 1.4074 0.5538 0.7997 0.046 Uiso 1 1 calc R U . . .
H22C H 1.3614 0.4443 0.7968 0.046 Uiso 1 1 calc R U . . .
C20 C 1.3290(2) 0.4990(2) 0.4595(2) 0.0200(6) Uani 1 1 d . . . . .
H20A H 1.3383 0.5132 0.3861 0.030 Uiso 1 1 calc R U . . .
H20B H 1.4064 0.5287 0.4590 0.030 Uiso 1 1 calc R U . . .
H20C H 1.3135 0.4206 0.5020 0.030 Uiso 1 1 calc R U . . .
C21 C 1.3305(2) 0.5816(2) 0.6855(2) 0.0214(6) Uani 1 1 d . . . . .
H21A H 1.4116 0.5844 0.6284 0.026 Uiso 1 1 calc R U . . .
H21B H 1.3194 0.6569 0.6795 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7814(2) 0.3549(2) 0.7647(2) 0.0245(7) Uani 1 1 d . . . . .
H23A H 0.7899 0.4220 0.7013 0.029 Uiso 1 1 calc R U . . .
H23B H 0.8144 0.2975 0.7390 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8935(3) 0.3432(2) 1.05179(19) 0.0238(7) Uani 1 1 d . . . . .
H26A H 0.9713 0.3099 1.0334 0.036 Uiso 1 1 calc R U . . .
H26B H 0.8477 0.3112 1.1295 0.036 Uiso 1 1 calc R U . . .
H26C H 0.9143 0.4215 1.0278 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6434(3) 0.3213(3) 0.8350(2) 0.0363(8) Uani 1 1 d . . . . .
H24A H 0.5973 0.3096 0.7941 0.054 Uiso 1 1 calc R U . . .
H24B H 0.6339 0.2539 0.8970 0.054 Uiso 1 1 calc R U . . .
H24C H 0.6094 0.3785 0.8593 0.054 Uiso 1 1 calc R U . . .
C16 C 1.3359(2) 0.1788(2) 0.74041(18) 0.0152(6) Uani 1 1 d . . . . .
H16 H 1.3618 0.1148 0.7223 0.018 Uiso 1 1 calc R U . . .
C18 C 1.4312(2) 0.2765(2) 0.6545(2) 0.0207(6) Uani 1 1 d . . . . .
H18A H 1.4073 0.3415 0.6685 0.031 Uiso 1 1 calc R U . . .
H18B H 1.4319 0.2871 0.5840 0.031 Uiso 1 1 calc R U . . .
H18C H 1.5154 0.2635 0.6560 0.031 Uiso 1 1 calc R U . . .
C17 C 1.3416(2) 0.1538(2) 0.85039(19) 0.0211(6) Uani 1 1 d . . . . .
H17A H 1.4278 0.1421 0.8469 0.032 Uiso 1 1 calc R U . . .
H17B H 1.2840 0.0882 0.9035 0.032 Uiso 1 1 calc R U . . .
H17C H 1.3166 0.2149 0.8710 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7360(2) 0.7073(2) 0.82327(18) 0.0176(6) Uani 1 1 d . . . . .
H7 H 0.6973 0.7751 0.7971 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6428(3) 0.6124(2) 0.8491(2) 0.0314(7) Uani 1 1 d . . . . .
H8A H 0.6337 0.6172 0.7833 0.047 Uiso 1 1 calc R U . . .
H8B H 0.6744 0.5439 0.8801 0.047 Uiso 1 1 calc R U . . .
H8C H 0.5607 0.6153 0.9004 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7522(3) 0.7019(3) 0.9246(2) 0.0286(7) Uani 1 1 d . . . . .
H9A H 0.8121 0.7632 0.9065 0.043 Uiso 1 1 calc R U . . .
H9B H 0.6706 0.7052 0.9762 0.043 Uiso 1 1 calc R U . . .
H9C H 0.7842 0.6338 0.9560 0.043 Uiso 1 1 calc R U . . .
H1 H 1.010(3) 0.577(2) 0.837(2) 0.037(8) Uiso 1 1 d . . . . .
Ga1 Ga 0.88488(2) 0.38098(2) 0.83865(2) 0.01266(8) Uani 1 1 d . . . . .
Ga2 Ga 1.19308(2) 0.52786(2) 0.65736(2) 0.01371(8) Uani 1 1 d . . . . .
C4 C 0.8416(2) 0.78079(19) 0.38774(18) 0.0109(5) Uani 1 1 d . . . . .
C1 C 0.8660(2) 0.73998(19) 0.58656(18) 0.0111(5) Uani 1 1 d . . . . .
C3 C 0.7621(2) 0.8214(2) 0.46016(18) 0.0145(5) Uani 1 1 d . . . . .
H3 H 0.6988 0.8635 0.4428 0.017 Uiso 1 1 calc R U . . .
C6 C 0.9445(2) 0.7001(2) 0.51388(19) 0.0163(6) Uani 1 1 d . . . . .
H6 H 1.0079 0.6582 0.5309 0.020 Uiso 1 1 calc R U . . .
C5 C 0.9327(2) 0.7199(2) 0.41760(19) 0.0165(6) Uani 1 1 d . . . . .
H5 H 0.9883 0.6911 0.3704 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7742(2) 0.8011(2) 0.55721(19) 0.0160(6) Uani 1 1 d . . . . .
H2A H 0.7187 0.8296 0.6047 0.019 Uiso 1 1 calc R U . . .
H2 H 1.134(2) 0.318(2) 0.863(2) 0.029(8) Uiso 1 1 d . . . . .
C33 C 1.4326(5) -0.1359(4) 0.7354(4) 0.042(4) Uani 0.5 1 d G . P A 1
H H 1.3730 -0.1956 0.7561 0.050 Uiso 0.5 1 calc R U P A 1
C101 C 1.4740(5) -0.1250(4) 0.8101(3) 0.0344(19) Uani 0.5 1 d G . P A 1
HA H 1.4429 -0.1773 0.8818 0.041 Uiso 0.5 1 calc R U P A 1
C36 C 1.5611(4) -0.0377(4) 0.7798(4) 0.0376(16) Uani 0.5 1 d G . P A 1
C103 C 1.6068(4) 0.0388(4) 0.6749(4) 0.035(3) Uani 0.5 1 d G . P A 1
HB H 1.6663 0.0985 0.6542 0.042 Uiso 0.5 1 calc R U P A 1
C37 C 1.5653(5) 0.0279(4) 0.6002(3) 0.0420(18) Uani 0.5 1 d G . P A 1
HC H 1.5965 0.0802 0.5285 0.050 Uiso 0.5 1 calc R U P A 1
C38 C 1.4782(5) -0.0594(5) 0.6305(4) 0.0410(18) Uani 0.5 1 d G . P A 1
HD H 1.4498 -0.0668 0.5794 0.049 Uiso 0.5 1 calc R U P A 1
C41 C 1.5553(5) -0.0623(5) 0.8897(3) 0.033(3) Uani 0.5 1 d G . P A -1
HE H 1.5420 -0.0914 0.9636 0.040 Uiso 0.5 1 calc R U P A -1
C201 C 1.6378(4) 0.0318(4) 0.8199(5) 0.039(3) Uani 0.5 1 d G . P A -1
HF H 1.6809 0.0670 0.8461 0.047 Uiso 0.5 1 calc R U P A -1
C39 C 1.6572(4) 0.0743(3) 0.7118(4) 0.0423(18) Uani 0.5 1 d G . P A -1
HG H 1.7136 0.1385 0.6641 0.051 Uiso 0.5 1 calc R U P A -1
C203 C 1.5942(5) 0.0227(4) 0.6735(3) 0.039(3) Uani 0.5 1 d G . P A -1
HH H 1.6074 0.0517 0.5996 0.046 Uiso 0.5 1 calc R U P A -1
C204 C 1.5117(4) -0.0714(4) 0.7434(4) 0.0247(14) Uani 0.5 1 d G . P A -1
C30 C 1.4922(4) -0.1139(3) 0.8515(3) 0.0259(17) Uani 0.5 1 d G . P A -1
HI H 1.4359 -0.1782 0.8992 0.031 Uiso 0.5 1 calc R U P A -1
C40 C 1.6062(10) -0.0269(9) 0.8593(7) 0.040(3) Uani 0.5 1 d . . P A 1
HJ H 1.5481 0.0115 0.8982 0.060 Uiso 0.5 1 calc R U P A 1
HK H 1.6905 0.0141 0.8225 0.060 Uiso 0.5 1 calc R U P A 1
HL H 1.6098 -0.0991 0.9099 0.060 Uiso 0.5 1 calc R U P A 1
C32 C 1.4444(10) -0.1277(10) 0.7008(10) 0.050(3) Uani 0.5 1 d . . P A -1
HM H 1.3882 -0.0800 0.6722 0.074 Uiso 0.5 1 calc R U P A -1
HN H 1.3949 -0.1950 0.7588 0.074 Uiso 0.5 1 calc R U P A -1
HO H 1.5067 -0.1446 0.6437 0.074 Uiso 0.5 1 calc R U P A -1


_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
Si1 C1 1.878(2) . ?
Si1 C7 1.881(2) . ?
Si1 C10 1.886(2) . ?
Si1 P1 2.2615(10) . ?
Si2 C4 1.879(2) 2_766 ?
Si2 C13 1.886(2) . ?
Si2 C16 1.887(3) . ?
Si2 P2 2.2555(9) . ?
C13 C14 1.525(3) . ?
C13 C15 1.536(4) . ?
C13 H13 1.0000 . ?
C10 C11 1.523(4) . ?
C10 C12 1.534(4) . ?
C10 H10 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
P2 Ga2 2.4441(7) . ?
P2 Ga1 2.4596(7) . ?
P2 H2 1.31(3) . ?
P1 Ga1 2.4392(7) . ?
P1 Ga2 2.4717(7) . ?
P1 H1 1.33(3) . ?
C19 C20 1.524(4) . ?
C19 Ga2 1.979(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C25 C26 1.527(3) . ?
C25 Ga1 1.979(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C22 C21 1.515(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Ga2 1.983(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C24 1.511(4) . ?
C23 Ga1 1.981(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 C18 1.530(3) . ?
C16 C17 1.534(3) . ?
C16 H16 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7 C9 1.529(3) . ?
C7 C8 1.530(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 C5 1.394(3) . ?
C4 C3 1.401(3) . ?
C4 Si2 1.879(2) 2_766 ?
C1 C6 1.392(3) . ?
C1 C2 1.399(4) . ?
C3 C2 1.394(3) . ?
C3 H3 0.9500 . ?
C6 C5 1.383(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C2 H2A 0.9500 . ?
C33 C204 1.338(5) . ?
C33 C101 1.3900 . ?
C33 C38 1.3900 . ?
C33 H 0.9500 . ?
C101 C30 0.769(6) . ?
C101 C204 0.914(6) . ?
C101 C36 1.3900 . ?
C101 C32 1.759(13) . ?
C101 HA 0.9500 . ?
C36 C204 1.108(5) . ?
C36 C30 1.186(6) . ?
C36 C203 1.358(6) . ?
C36 C103 1.3900 . ?
C36 C40 1.482(9) . ?
C36 C41 1.485(5) . ?
C36 C39 1.626(6) . ?
C36 C201 1.680(5) . ?
C103 C39 1.135(7) . ?
C103 C37 1.3900 . ?
C103 C204 1.603(6) . ?
C103 HB 0.9500 . ?
C37 C203 1.206(7) . ?
C37 C38 1.3900 . ?
C37 C204 1.877(6) . ?
C37 HC 0.9500 . ?
C38 C32 1.031(13) . ?
C38 C204 1.770(5) . ?
C38 HD 0.9500 . ?
C41 C40 0.659(9) . ?
C41 C201 1.3900 . ?
C41 C30 1.3900 . ?
C41 HE 0.9500 . ?
C201 C40 0.778(10) . ?
C201 C39 1.3900 . ?
C201 HF 0.9500 . ?
C39 C203 1.3900 . ?
C39 C40 1.933(10) . ?
C39 HG 0.9500 . ?
C203 C204 1.3900 . ?
C203 HH 0.9500 . ?
C204 C30 1.3900 . ?
C204 C32 1.515(10) . ?
C30 C40 1.842(9) . ?
C30 HI 0.9500 . ?
C40 HJ 0.9800 . ?
C40 HK 0.9800 . ?
C40 HL 0.9800 . ?
C32 HM 0.9800 . ?
C32 HN 0.9800 . ?
C32 HO 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C7 110.49(11) . . ?
C1 Si1 C10 108.93(11) . . ?
C7 Si1 C10 110.17(11) . . ?
C1 Si1 P1 108.45(8) . . ?
C7 Si1 P1 110.64(9) . . ?
C10 Si1 P1 108.10(9) . . ?
C4 Si2 C13 110.85(10) 2_766 . ?
C4 Si2 C16 112.39(11) 2_766 . ?
C13 Si2 C16 109.45(11) . . ?
C4 Si2 P2 105.50(8) 2_766 . ?
C13 Si2 P2 108.37(8) . . ?
C16 Si2 P2 110.15(8) . . ?
C14 C13 C15 110.9(2) . . ?
C14 C13 Si2 112.88(18) . . ?
C15 C13 Si2 110.86(17) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
Si2 C13 H13 107.3 . . ?
C11 C10 C12 110.8(2) . . ?
C11 C10 Si1 110.22(17) . . ?
C12 C10 Si1 112.85(17) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
Si1 C10 H10 107.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 P2 Ga2 124.18(3) . . ?
Si2 P2 Ga1 126.31(3) . . ?
Ga2 P2 Ga1 95.20(3) . . ?
Si2 P2 H2 97.5(12) . . ?
Ga2 P2 H2 107.4(11) . . ?
Ga1 P2 H2 104.0(11) . . ?
Si1 P1 Ga1 126.33(3) . . ?
Si1 P1 Ga2 128.88(3) . . ?
Ga1 P1 Ga2 95.02(2) . . ?
Si1 P1 H1 98.1(13) . . ?
Ga1 P1 H1 103.2(12) . . ?
Ga2 P1 H1 100.1(12) . . ?
C20 C19 Ga2 112.04(17) . . ?
C20 C19 H19A 109.2 . . ?
Ga2 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
Ga2 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C26 C25 Ga1 116.55(17) . . ?
C26 C25 H25A 108.2 . . ?
Ga1 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
Ga1 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ga2 116.68(18) . . ?
C22 C21 H21A 108.1 . . ?
Ga2 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
Ga2 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C24 C23 Ga1 113.27(18) . . ?
C24 C23 H23A 108.9 . . ?
Ga1 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
Ga1 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C16 C17 110.6(2) . . ?
C18 C16 Si2 113.20(18) . . ?
C17 C16 Si2 111.29(17) . . ?
C18 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
Si2 C16 H16 107.1 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C7 C8 110.6(2) . . ?
C9 C7 Si1 112.59(18) . . ?
C8 C7 Si1 112.81(18) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
Si1 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 Ga1 C23 117.66(10) . . ?
C25 Ga1 P1 112.61(8) . . ?
C23 Ga1 P1 113.28(9) . . ?
C25 Ga1 P2 109.61(8) . . ?
C23 Ga1 P2 115.72(8) . . ?
P1 Ga1 P2 82.98(2) . . ?
C19 Ga2 C21 119.03(11) . . ?
C19 Ga2 P2 111.04(8) . . ?
C21 Ga2 P2 113.03(8) . . ?
C19 Ga2 P1 113.87(8) . . ?
C21 Ga2 P1 111.66(8) . . ?
P2 Ga2 P1 82.63(2) . . ?
C5 C4 C3 116.8(2) . . ?
C5 C4 Si2 120.17(18) . 2_766 ?
C3 C4 Si2 123.08(19) . 2_766 ?
C6 C1 C2 116.5(2) . . ?
C6 C1 Si1 120.87(19) . . ?
C2 C1 Si1 122.47(18) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C6 C1 121.9(2) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C204 C33 C101 39.1(2) . . ?
C204 C33 C38 80.9(2) . . ?
C101 C33 C38 120.0 . . ?
C204 C33 H 159.1 . . ?
C101 C33 H 120.0 . . ?
C38 C33 H 120.0 . . ?
C30 C101 C204 111.0(7) . . ?
C30 C101 C33 173.6(7) . . ?
C204 C101 C33 67.3(3) . . ?
C30 C101 C36 58.5(5) . . ?
C204 C101 C36 52.7(3) . . ?
C33 C101 C36 120.0 . . ?
C30 C101 C32 170.2(7) . . ?
C204 C101 C32 59.4(4) . . ?
C33 C101 C32 8.9(4) . . ?
C36 C101 C32 112.0(4) . . ?
C30 C101 HA 61.9 . . ?
C204 C101 HA 172.5 . . ?
C33 C101 HA 120.0 . . ?
C36 C101 HA 120.0 . . ?
C32 C101 HA 127.8 . . ?
C204 C36 C30 74.5(4) . . ?
C204 C36 C203 67.7(3) . . ?
C30 C36 C203 142.2(4) . . ?
C204 C36 C101 41.0(3) . . ?
C30 C36 C101 33.6(3) . . ?
C203 C36 C101 108.8(3) . . ?
C204 C36 C103 79.0(3) . . ?
C30 C36 C103 153.1(3) . . ?
C203 C36 C103 11.4(3) . . ?
C101 C36 C103 120.0 . . ?
C204 C36 C40 160.8(7) . . ?
C30 C36 C40 86.6(5) . . ?
C203 C36 C40 131.3(6) . . ?
C101 C36 C40 119.9(5) . . ?
C103 C36 C40 120.1(5) . . ?
C204 C36 C41 136.0(5) . . ?
C30 C36 C41 61.5(3) . . ?
C203 C36 C41 155.8(5) . . ?
C101 C36 C41 95.1(4) . . ?
C103 C36 C41 144.4(4) . . ?
C40 C36 C41 25.7(3) . . ?
C204 C36 C39 122.3(5) . . ?
C30 C36 C39 162.5(4) . . ?
C203 C36 C39 54.6(2) . . ?
C101 C36 C39 163.3(3) . . ?
C103 C36 C39 43.4(3) . . ?
C40 C36 C39 76.8(4) . . ?
C41 C36 C39 101.3(3) . . ?
C204 C36 C201 171.2(6) . . ?
C30 C36 C201 113.1(4) . . ?
C203 C36 C201 104.3(4) . . ?
C101 C36 C201 146.7(4) . . ?
C103 C36 C201 93.0(4) . . ?
C40 C36 C201 27.6(4) . . ?
C41 C36 C201 51.65(15) . . ?
C39 C36 C201 49.70(17) . . ?
C39 C103 C37 160.5(4) . . ?
C39 C103 C36 79.4(4) . . ?
C37 C103 C36 120.0 . . ?
C39 C103 C204 122.1(5) . . ?
C37 C103 C204 77.31(17) . . ?
C36 C103 C204 42.70(17) . . ?
C39 C103 HB 40.6 . . ?
C37 C103 HB 120.0 . . ?
C36 C103 HB 120.0 . . ?
C204 C103 HB 162.7 . . ?
C203 C37 C103 9.0(3) . . ?
C203 C37 C38 111.3(3) . . ?
C103 C37 C38 120.0 . . ?
C203 C37 C204 47.7(2) . . ?
C103 C37 C204 56.44(16) . . ?
C38 C37 C204 63.57(16) . . ?
C203 C37 HC 128.7 . . ?
C103 C37 HC 120.0 . . ?
C38 C37 HC 120.0 . . ?
C204 C37 HC 176.4 . . ?
C32 C38 C37 129.8(6) . . ?
C32 C38 C33 12.4(8) . . ?
C37 C38 C33 120.0 . . ?
C32 C38 C204 58.6(6) . . ?
C37 C38 C204 71.7(2) . . ?
C33 C38 C204 48.3(2) . . ?
C32 C38 HD 109.7 . . ?
C37 C38 HD 120.0 . . ?
C33 C38 HD 120.0 . . ?
C204 C38 HD 168.2 . . ?
C40 C41 C201 16.1(13) . . ?
C40 C41 C30 124.1(8) . . ?
C201 C41 C30 120.0 . . ?
C40 C41 C36 76.9(8) . . ?
C201 C41 C36 71.4(2) . . ?
C30 C41 C36 48.6(2) . . ?
C40 C41 HE 113.6 . . ?
C201 C41 HE 120.0 . . ?
C30 C41 HE 120.0 . . ?
C36 C41 HE 168.4 . . ?
C40 C201 C39 123.6(7) . . ?
C40 C201 C41 13.5(10) . . ?
C39 C201 C41 120.0 . . ?
C40 C201 C36 61.9(7) . . ?
C39 C201 C36 63.1(2) . . ?
C41 C201 C36 56.9(2) . . ?
C40 C201 HF 114.7 . . ?
C39 C201 HF 120.0 . . ?
C41 C201 HF 120.0 . . ?
C36 C201 HF 176.5 . . ?
C103 C39 C201 124.3(3) . . ?
C103 C39 C203 4.7(4) . . ?
C201 C39 C203 120.0 . . ?
C103 C39 C36 57.2(3) . . ?
C201 C39 C36 67.19(18) . . ?
C203 C39 C36 52.84(18) . . ?
C103 C39 C40 105.4(4) . . ?
C201 C39 C40 19.6(3) . . ?
C203 C39 C40 101.0(3) . . ?
C36 C39 C40 48.3(3) . . ?
C103 C39 HG 115.7 . . ?
C201 C39 HG 120.0 . . ?
C203 C39 HG 120.0 . . ?
C36 C39 HG 172.6 . . ?
C40 C39 HG 138.7 . . ?
C37 C203 C36 139.7(6) . . ?
C37 C203 C204 92.4(4) . . ?
C36 C203 C204 47.5(2) . . ?
C37 C203 C39 147.0(4) . . ?
C36 C203 C39 72.5(2) . . ?
C204 C203 C39 120.0 . . ?
C37 C203 HH 28.4 . . ?
C36 C203 HH 167.3 . . ?
C204 C203 HH 120.0 . . ?
C39 C203 HH 120.0 . . ?
C101 C204 C36 86.3(4) . . ?
C101 C204 C33 73.5(4) . . ?
C36 C204 C33 159.8(6) . . ?
C101 C204 C203 151.0(4) . . ?
C36 C204 C203 64.7(3) . . ?
C33 C204 C203 135.4(4) . . ?
C101 C204 C30 31.1(4) . . ?
C36 C204 C30 55.3(3) . . ?
C33 C204 C30 104.4(4) . . ?
C203 C204 C30 120.0 . . ?
C101 C204 C32 89.3(6) . . ?
C36 C204 C32 174.7(8) . . ?
C33 C204 C32 16.4(5) . . ?
C203 C204 C32 119.6(6) . . ?
C30 C204 C32 120.4(6) . . ?
C101 C204 C103 144.6(4) . . ?
C36 C204 C103 58.3(3) . . ?
C33 C204 C103 141.7(4) . . ?
C203 C204 C103 6.6(3) . . ?
C30 C204 C103 113.5(3) . . ?
C32 C204 C103 126.2(6) . . ?
C101 C204 C38 124.4(5) . . ?
C36 C204 C38 149.2(5) . . ?
C33 C204 C38 50.84(16) . . ?
C203 C204 C38 84.6(3) . . ?
C30 C204 C38 154.9(3) . . ?
C32 C204 C38 35.5(5) . . ?
C103 C204 C38 90.9(3) . . ?
C101 C204 C37 168.9(5) . . ?
C36 C204 C37 104.6(4) . . ?
C33 C204 C37 95.5(3) . . ?
C203 C204 C37 39.9(3) . . ?
C30 C204 C37 159.3(3) . . ?
C32 C204 C37 80.0(5) . . ?
C103 C204 C37 46.25(17) . . ?
C38 C204 C37 44.68(13) . . ?
C101 C30 C36 87.9(5) . . ?
C101 C30 C204 37.9(5) . . ?
C36 C30 C204 50.2(2) . . ?
C101 C30 C41 157.8(5) . . ?
C36 C30 C41 69.9(2) . . ?
C204 C30 C41 120.0 . . ?
C101 C30 C40 140.8(5) . . ?
C36 C30 C40 53.4(3) . . ?
C204 C30 C40 103.5(3) . . ?
C41 C30 C40 17.2(3) . . ?
C101 C30 HI 82.2 . . ?
C36 C30 HI 169.9 . . ?
C204 C30 HI 120.0 . . ?
C41 C30 HI 120.0 . . ?
C40 C30 HI 136.1 . . ?
C41 C40 C201 150(2) . . ?
C41 C40 C36 77.4(9) . . ?
C201 C40 C36 90.5(9) . . ?
C41 C40 C30 38.7(6) . . ?
C201 C40 C30 128.8(10) . . ?
C36 C40 C30 40.0(3) . . ?
C41 C40 C39 129.7(12) . . ?
C201 C40 C39 36.8(5) . . ?
C36 C40 C39 55.0(4) . . ?
C30 C40 C39 94.8(4) . . ?
C41 C40 HJ 76.2 . . ?
C201 C40 HJ 82.7 . . ?
C36 C40 HJ 109.5 . . ?
C30 C40 HJ 99.9 . . ?
C39 C40 HJ 103.0 . . ?
C41 C40 HK 168.0 . . ?
C201 C40 HK 41.4 . . ?
C36 C40 HK 109.5 . . ?
C30 C40 HK 144.8 . . ?
C39 C40 HK 60.5 . . ?
HJ C40 HK 109.5 . . ?
C41 C40 HL 58.5 . . ?
C201 C40 HL 150.3 . . ?
C36 C40 HL 109.5 . . ?
C30 C40 HL 77.1 . . ?
C39 C40 HL 147.4 . . ?
HJ C40 HL 109.5 . . ?
HK C40 HL 109.5 . . ?
C38 C32 C204 85.9(7) . . ?
C38 C32 C101 116.8(9) . . ?
C204 C32 C101 31.3(4) . . ?
C38 C32 HM 57.9 . . ?
C204 C32 HM 109.5 . . ?
C101 C32 HM 120.9 . . ?
C38 C32 HN 163.5 . . ?
C204 C32 HN 109.5 . . ?
C101 C32 HN 78.2 . . ?
HM C32 HN 109.5 . . ?
C38 C32 HO 69.2 . . ?
C204 C32 HO 109.5 . . ?
C101 C32 HO 123.0 . . ?
HM C32 HO 109.5 . . ?
HN C32 HO 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
C4 Si2 C13 C14 -52.9(2) 2_766 . . . ?
C16 Si2 C13 C14 -177.40(17) . . . . ?
P2 Si2 C13 C14 62.44(18) . . . . ?
C4 Si2 C13 C15 72.3(2) 2_766 . . . ?
C16 Si2 C13 C15 -52.3(2) . . . . ?
P2 Si2 C13 C15 -172.41(15) . . . . ?
C1 Si1 C10 C11 64.40(19) . . . . ?
C7 Si1 C10 C11 -56.9(2) . . . . ?
P1 Si1 C10 C11 -177.95(15) . . . . ?
C1 Si1 C10 C12 -60.0(2) . . . . ?
C7 Si1 C10 C12 178.61(19) . . . . ?
P1 Si1 C10 C12 57.6(2) . . . . ?
C4 Si2 C16 C18 57.1(2) 2_766 . . . ?
C13 Si2 C16 C18 -179.24(17) . . . . ?
P2 Si2 C16 C18 -60.19(18) . . . . ?
C4 Si2 C16 C17 -177.51(18) 2_766 . . . ?
C13 Si2 C16 C17 -53.9(2) . . . . ?
P2 Si2 C16 C17 65.17(19) . . . . ?
C1 Si1 C7 C9 -174.19(19) . . . . ?
C10 Si1 C7 C9 -53.8(2) . . . . ?
P1 Si1 C7 C9 65.7(2) . . . . ?
C1 Si1 C7 C8 59.7(2) . . . . ?
C10 Si1 C7 C8 -179.85(19) . . . . ?
P1 Si1 C7 C8 -60.4(2) . . . . ?
C7 Si1 C1 C6 -148.3(2) . . . . ?
C10 Si1 C1 C6 90.5(2) . . . . ?
P1 Si1 C1 C6 -26.9(2) . . . . ?
C7 Si1 C1 C2 35.8(2) . . . . ?
C10 Si1 C1 C2 -85.4(2) . . . . ?
P1 Si1 C1 C2 157.19(18) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
Si2 C4 C3 C2 -179.89(18) 2_766 . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
Si1 C1 C6 C5 -176.11(19) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
Si2 C4 C5 C6 179.79(18) 2_766 . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
Si1 C1 C2 C3 175.93(18) . . . . ?
C38 C33 C101 C204 -1.6(5) . . . . ?
C204 C33 C101 C36 1.6(5) . . . . ?
C38 C33 C101 C36 0.0 . . . . ?
C204 C33 C101 C32 -26(4) . . . . ?
C38 C33 C101 C32 -28(4) . . . . ?
C30 C101 C36 C204 -174.6(12) . . . . ?
C33 C101 C36 C204 -1.8(5) . . . . ?
C32 C101 C36 C204 2.6(7) . . . . ?
C204 C101 C36 C30 174.6(12) . . . . ?
C33 C101 C36 C30 172.7(8) . . . . ?
C32 C101 C36 C30 177.2(12) . . . . ?
C30 C101 C36 C203 -174.9(9) . . . . ?
C204 C101 C36 C203 -0.3(5) . . . . ?
C33 C101 C36 C203 -2.2(4) . . . . ?
C32 C101 C36 C203 2.3(8) . . . . ?
C30 C101 C36 C103 -172.7(8) . . . . ?
C204 C101 C36 C103 1.8(5) . . . . ?
C33 C101 C36 C103 0.0 . . . . ?
C32 C101 C36 C103 4.5(6) . . . . ?
C30 C101 C36 C40 7.9(9) . . . . ?
C204 C101 C36 C40 -177.5(10) . . . . ?
C33 C101 C36 C40 -179.4(6) . . . . ?
C32 C101 C36 C40 -174.9(8) . . . . ?
C30 C101 C36 C41 0.9(5) . . . . ?
C204 C101 C36 C41 175.5(8) . . . . ?
C33 C101 C36 C41 173.6(4) . . . . ?
C32 C101 C36 C41 178.1(7) . . . . ?
C30 C101 C36 C39 -168.7(16) . . . . ?
C204 C101 C36 C39 5.8(14) . . . . ?
C33 C101 C36 C39 4.0(14) . . . . ?
C32 C101 C36 C39 8.5(18) . . . . ?
C30 C101 C36 C201 -1.4(9) . . . . ?
C204 C101 C36 C201 173.2(9) . . . . ?
C33 C101 C36 C201 171.3(7) . . . . ?
C32 C101 C36 C201 175.8(8) . . . . ?
C204 C36 C103 C39 179.6(8) . . . . ?
C30 C36 C103 C39 169.4(11) . . . . ?
C203 C36 C103 C39 -171(2) . . . . ?
C101 C36 C103 C39 178.3(6) . . . . ?
C40 C36 C103 C39 -2.3(7) . . . . ?
C41 C36 C103 C39 9.3(8) . . . . ?
C201 C36 C103 C39 3.1(4) . . . . ?
C204 C36 C103 C37 1.2(3) . . . . ?
C30 C36 C103 C37 -8.9(10) . . . . ?
C203 C36 C103 C37 10.4(19) . . . . ?
C101 C36 C103 C37 0.0 . . . . ?
C40 C36 C103 C37 179.4(6) . . . . ?
C41 C36 C103 C37 -169.0(7) . . . . ?
C39 C36 C103 C37 -178.3(6) . . . . ?
C201 C36 C103 C37 -175.2(4) . . . . ?
C30 C36 C103 C204 -10.1(8) . . . . ?
C203 C36 C103 C204 9.2(17) . . . . ?
C101 C36 C103 C204 -1.2(3) . . . . ?
C40 C36 C103 C204 178.2(8) . . . . ?
C41 C36 C103 C204 -170.3(9) . . . . ?
C39 C36 C103 C204 -179.6(8) . . . . ?
C201 C36 C103 C204 -176.5(6) . . . . ?
C39 C103 C37 C203 170(4) . . . . ?
C36 C103 C37 C203 -15(3) . . . . ?
C204 C103 C37 C203 -14(2) . . . . ?
C39 C103 C37 C38 -175.1(17) . . . . ?
C36 C103 C37 C38 0.0 . . . . ?
C204 C103 C37 C38 0.9(2) . . . . ?
C39 C103 C37 C204 -175.9(18) . . . . ?
C36 C103 C37 C204 -0.9(2) . . . . ?
C203 C37 C38 C32 -6.8(14) . . . . ?
C103 C37 C38 C32 -9.2(12) . . . . ?
C204 C37 C38 C32 -8.4(12) . . . . ?
C203 C37 C38 C33 2.5(5) . . . . ?
C103 C37 C38 C33 0.0 . . . . ?
C204 C37 C38 C33 0.8(2) . . . . ?
C203 C37 C38 C204 1.7(4) . . . . ?
C103 C37 C38 C204 -0.8(2) . . . . ?
C204 C33 C38 C32 144(4) . . . . ?
C101 C33 C38 C32 145(4) . . . . ?
C204 C33 C38 C37 -1.0(3) . . . . ?
C101 C33 C38 C37 0.0 . . . . ?
C101 C33 C38 C204 1.0(3) . . . . ?
C204 C36 C41 C40 170.2(15) . . . . ?
C30 C36 C41 C40 166.5(13) . . . . ?
C203 C36 C41 C40 -23.9(19) . . . . ?
C101 C36 C41 C40 165.9(14) . . . . ?
C103 C36 C41 C40 -23.6(17) . . . . ?
C39 C36 C41 C40 -17.1(14) . . . . ?
C201 C36 C41 C40 -15.7(14) . . . . ?
C204 C36 C41 C201 -174.1(8) . . . . ?
C30 C36 C41 C201 -177.8(3) . . . . ?
C203 C36 C41 C201 -8.2(11) . . . . ?
C101 C36 C41 C201 -178.4(3) . . . . ?
C103 C36 C41 C201 -7.9(6) . . . . ?
C40 C36 C41 C201 15.7(14) . . . . ?
C39 C36 C41 C201 -1.4(2) . . . . ?
C204 C36 C41 C30 3.7(5) . . . . ?
C203 C36 C41 C30 169.7(14) . . . . ?
C101 C36 C41 C30 -0.6(3) . . . . ?
C103 C36 C41 C30 169.9(8) . . . . ?
C40 C36 C41 C30 -166.5(13) . . . . ?
C39 C36 C41 C30 176.4(5) . . . . ?
C201 C36 C41 C30 177.8(3) . . . . ?
C30 C41 C201 C40 -109(3) . . . . ?
C36 C41 C201 C40 -108(3) . . . . ?
C40 C41 C201 C39 109(3) . . . . ?
C30 C41 C201 C39 0.0 . . . . ?
C36 C41 C201 C39 1.9(3) . . . . ?
C40 C41 C201 C36 108(3) . . . . ?
C30 C41 C201 C36 -1.9(3) . . . . ?
C30 C36 C201 C40 16.7(13) . . . . ?
C203 C36 C201 C40 -168.8(12) . . . . ?
C101 C36 C201 C40 17.6(14) . . . . ?
C103 C36 C201 C40 -169.9(11) . . . . ?
C41 C36 C201 C40 14.7(12) . . . . ?
C39 C36 C201 C40 -167.2(12) . . . . ?
C30 C36 C201 C39 -176.1(6) . . . . ?
C203 C36 C201 C39 -1.6(2) . . . . ?
C101 C36 C201 C39 -175.3(8) . . . . ?
C103 C36 C201 C39 -2.8(3) . . . . ?
C40 C36 C201 C39 167.2(12) . . . . ?
C41 C36 C201 C39 -178.2(3) . . . . ?
C30 C36 C201 C41 2.1(3) . . . . ?
C203 C36 C201 C41 176.6(5) . . . . ?
C101 C36 C201 C41 2.9(6) . . . . ?
C103 C36 C201 C41 175.4(4) . . . . ?
C40 C36 C201 C41 -14.7(12) . . . . ?
C39 C36 C201 C41 178.2(3) . . . . ?
C37 C103 C39 C201 171.2(12) . . . . ?
C36 C103 C39 C201 -4.5(5) . . . . ?
C204 C103 C39 C201 -4.2(10) . . . . ?
C37 C103 C39 C203 -163(7) . . . . ?
C36 C103 C39 C203 21(5) . . . . ?
C204 C103 C39 C203 21(5) . . . . ?
C37 C103 C39 C36 175.7(15) . . . . ?
C204 C103 C39 C36 0.4(6) . . . . ?
C37 C103 C39 C40 177.2(14) . . . . ?
C36 C103 C39 C40 1.6(5) . . . . ?
C204 C103 C39 C40 1.9(9) . . . . ?
C40 C201 C39 C103 17.7(15) . . . . ?
C41 C201 C39 C103 2.3(6) . . . . ?
C36 C201 C39 C103 4.1(5) . . . . ?
C40 C201 C39 C203 15.4(13) . . . . ?
C41 C201 C39 C203 0.0 . . . . ?
C36 C201 C39 C203 1.8(2) . . . . ?
C40 C201 C39 C36 13.6(13) . . . . ?
C41 C201 C39 C36 -1.8(2) . . . . ?
C41 C201 C39 C40 -15.4(13) . . . . ?
C36 C201 C39 C40 -13.6(13) . . . . ?
C204 C36 C39 C103 -0.5(9) . . . . ?
C30 C36 C39 C103 -163.9(16) . . . . ?
C203 C36 C39 C103 2.1(6) . . . . ?
C101 C36 C39 C103 -5.0(18) . . . . ?
C40 C36 C39 C103 178.0(6) . . . . ?
C41 C36 C39 C103 -174.5(5) . . . . ?
C201 C36 C39 C103 -176.0(5) . . . . ?
C204 C36 C39 C201 175.5(6) . . . . ?
C30 C36 C39 C201 12.0(17) . . . . ?
C203 C36 C39 C201 178.1(3) . . . . ?
C101 C36 C39 C201 170.9(15) . . . . ?
C103 C36 C39 C201 176.0(5) . . . . ?
C40 C36 C39 C201 -6.1(6) . . . . ?
C41 C36 C39 C201 1.5(2) . . . . ?
C204 C36 C39 C203 -2.6(4) . . . . ?
C30 C36 C39 C203 -166.1(19) . . . . ?
C101 C36 C39 C203 -7.2(13) . . . . ?
C103 C36 C39 C203 -2.1(6) . . . . ?
C40 C36 C39 C203 175.9(7) . . . . ?
C41 C36 C39 C203 -176.6(5) . . . . ?
C201 C36 C39 C203 -178.1(3) . . . . ?
C204 C36 C39 C40 -178.5(9) . . . . ?
C30 C36 C39 C40 18.1(18) . . . . ?
C203 C36 C39 C40 -175.9(7) . . . . ?
C101 C36 C39 C40 177.0(16) . . . . ?
C103 C36 C39 C40 -178.0(6) . . . . ?
C41 C36 C39 C40 7.5(6) . . . . ?
C201 C36 C39 C40 6.1(6) . . . . ?
C103 C37 C203 C36 159(4) . . . . ?
C38 C37 C203 C36 -6.8(13) . . . . ?
C204 C37 C203 C36 -4.8(9) . . . . ?
C103 C37 C203 C204 164(3) . . . . ?
C38 C37 C203 C204 -2.0(5) . . . . ?
C103 C37 C203 C39 -5(2) . . . . ?
C38 C37 C203 C39 -171.1(6) . . . . ?
C204 C37 C203 C39 -169.1(9) . . . . ?
C204 C36 C203 C37 6.5(12) . . . . ?
C30 C36 C203 C37 2.1(17) . . . . ?
C101 C36 C203 C37 6.7(12) . . . . ?
C103 C36 C203 C37 -164(3) . . . . ?
C40 C36 C203 C37 -176.5(8) . . . . ?
C41 C36 C203 C37 -163.0(10) . . . . ?
C39 C36 C203 C37 -171.1(10) . . . . ?
C201 C36 C203 C37 -169.6(9) . . . . ?
C30 C36 C203 C204 -4.4(6) . . . . ?
C101 C36 C203 C204 0.2(3) . . . . ?
C103 C36 C203 C204 -170.2(18) . . . . ?
C40 C36 C203 C204 177.0(10) . . . . ?
C41 C36 C203 C204 -169.5(15) . . . . ?
C39 C36 C203 C204 -177.6(3) . . . . ?
C201 C36 C203 C204 -176.1(6) . . . . ?
C204 C36 C203 C39 177.6(3) . . . . ?
C30 C36 C203 C39 173.2(10) . . . . ?
C101 C36 C203 C39 177.8(4) . . . . ?
C103 C36 C203 C39 7(2) . . . . ?
C40 C36 C203 C39 -5.4(9) . . . . ?
C41 C36 C203 C39 8.1(11) . . . . ?
C201 C36 C203 C39 1.5(2) . . . . ?
C103 C39 C203 C37 12(5) . . . . ?
C201 C39 C203 C37 167.4(10) . . . . ?
C36 C39 C203 C37 169.5(11) . . . . ?
C40 C39 C203 C37 172.6(9) . . . . ?
C103 C39 C203 C36 -158(6) . . . . ?
C201 C39 C203 C36 -2.0(3) . . . . ?
C40 C39 C203 C36 3.2(5) . . . . ?
C103 C39 C203 C204 -156(6) . . . . ?
C201 C39 C203 C204 0.0 . . . . ?
C36 C39 C203 C204 2.0(3) . . . . ?
C40 C39 C203 C204 5.2(5) . . . . ?
C30 C101 C204 C36 5.0(11) . . . . ?
C33 C101 C204 C36 178.3(5) . . . . ?
C32 C101 C204 C36 -177.2(7) . . . . ?
C30 C101 C204 C33 -173.3(7) . . . . ?
C36 C101 C204 C33 -178.3(5) . . . . ?
C32 C101 C204 C33 4.6(6) . . . . ?
C30 C101 C204 C203 5.6(19) . . . . ?
C33 C101 C204 C203 178.9(13) . . . . ?
C36 C101 C204 C203 0.6(9) . . . . ?
C32 C101 C204 C203 -176.5(12) . . . . ?
C33 C101 C204 C30 173.3(7) . . . . ?
C36 C101 C204 C30 -5.0(11) . . . . ?
C32 C101 C204 C30 177.9(11) . . . . ?
C30 C101 C204 C32 -177.9(11) . . . . ?
C33 C101 C204 C32 -4.6(6) . . . . ?
C36 C101 C204 C32 177.2(7) . . . . ?
C30 C101 C204 C103 2.6(17) . . . . ?
C33 C101 C204 C103 175.9(12) . . . . ?
C36 C101 C204 C103 -2.4(7) . . . . ?
C32 C101 C204 C103 -179.5(12) . . . . ?
C30 C101 C204 C38 -172.0(6) . . . . ?
C33 C101 C204 C38 1.3(4) . . . . ?
C36 C101 C204 C38 -177.0(9) . . . . ?
C32 C101 C204 C38 5.9(8) . . . . ?
C30 C101 C204 C37 -163(3) . . . . ?
C33 C101 C204 C37 11(3) . . . . ?
C36 C101 C204 C37 -168(4) . . . . ?
C32 C101 C204 C37 15(3) . . . . ?
C30 C36 C204 C101 -3.1(7) . . . . ?
C203 C36 C204 C101 179.7(5) . . . . ?
C103 C36 C204 C101 -178.4(5) . . . . ?
C40 C36 C204 C101 6(2) . . . . ?
C41 C36 C204 C101 -6.5(11) . . . . ?
C39 C36 C204 C101 -178.0(5) . . . . ?
C30 C36 C204 C33 2(2) . . . . ?
C203 C36 C204 C33 -175.6(17) . . . . ?
C101 C36 C204 C33 4.8(14) . . . . ?
C103 C36 C204 C33 -173.6(18) . . . . ?
C40 C36 C204 C33 11(4) . . . . ?
C41 C36 C204 C33 -2(2) . . . . ?
C39 C36 C204 C33 -173.2(15) . . . . ?
C30 C36 C204 C203 177.2(4) . . . . ?
C101 C36 C204 C203 -179.7(5) . . . . ?
C103 C36 C204 C203 2.0(4) . . . . ?
C40 C36 C204 C203 -173(2) . . . . ?
C41 C36 C204 C203 173.8(9) . . . . ?
C39 C36 C204 C203 2.3(3) . . . . ?
C203 C36 C204 C30 -177.2(4) . . . . ?
C101 C36 C204 C30 3.1(7) . . . . ?
C103 C36 C204 C30 -175.3(4) . . . . ?
C40 C36 C204 C30 10(2) . . . . ?
C41 C36 C204 C30 -3.4(5) . . . . ?
C39 C36 C204 C30 -174.9(7) . . . . ?
C30 C36 C204 C103 175.3(4) . . . . ?
C203 C36 C204 C103 -2.0(4) . . . . ?
C101 C36 C204 C103 178.4(5) . . . . ?
C40 C36 C204 C103 -175(2) . . . . ?
C41 C36 C204 C103 171.9(8) . . . . ?
C39 C36 C204 C103 0.4(6) . . . . ?
C30 C36 C204 C38 172.0(8) . . . . ?
C203 C36 C204 C38 -5.2(11) . . . . ?
C101 C36 C204 C38 175.1(14) . . . . ?
C103 C36 C204 C38 -3.3(9) . . . . ?
C40 C36 C204 C38 -178.4(17) . . . . ?
C41 C36 C204 C38 168.6(7) . . . . ?
C39 C36 C204 C38 -2.9(14) . . . . ?
C30 C36 C204 C37 174.4(4) . . . . ?
C203 C36 C204 C37 -2.8(5) . . . . ?
C101 C36 C204 C37 177.6(7) . . . . ?
C103 C36 C204 C37 -0.8(2) . . . . ?
C40 C36 C204 C37 -176(2) . . . . ?
C41 C36 C204 C37 171.1(6) . . . . ?
C39 C36 C204 C37 -0.5(8) . . . . ?
C38 C33 C204 C101 178.6(4) . . . . ?
C101 C33 C204 C36 -5.0(14) . . . . ?
C38 C33 C204 C36 173.6(18) . . . . ?
C101 C33 C204 C203 -179.2(9) . . . . ?
C38 C33 C204 C203 -0.6(6) . . . . ?
C101 C33 C204 C30 -3.6(4) . . . . ?
C38 C33 C204 C30 175.0(3) . . . . ?
C101 C33 C204 C32 164(2) . . . . ?
C38 C33 C204 C32 -18(2) . . . . ?
C101 C33 C204 C103 -176.2(11) . . . . ?
C38 C33 C204 C103 2.5(7) . . . . ?
C101 C33 C204 C38 -178.6(4) . . . . ?
C101 C33 C204 C37 -178.0(6) . . . . ?
C38 C33 C204 C37 0.65(19) . . . . ?
C37 C203 C204 C101 -176.5(12) . . . . ?
C36 C203 C204 C101 -0.7(10) . . . . ?
C39 C203 C204 C101 -3.3(11) . . . . ?
C37 C203 C204 C36 -175.8(8) . . . . ?
C39 C203 C204 C36 -2.6(4) . . . . ?
C37 C203 C204 C33 2.0(7) . . . . ?
C36 C203 C204 C33 177.8(8) . . . . ?
C39 C203 C204 C33 175.2(6) . . . . ?
C37 C203 C204 C30 -173.2(6) . . . . ?
C36 C203 C204 C30 2.6(4) . . . . ?
C39 C203 C204 C30 0.0 . . . . ?
C37 C203 C204 C32 7.5(7) . . . . ?
C36 C203 C204 C32 -176.7(8) . . . . ?
C39 C203 C204 C32 -179.3(7) . . . . ?
C37 C203 C204 C103 -161(3) . . . . ?
C36 C203 C204 C103 15(3) . . . . ?
C39 C203 C204 C103 12(3) . . . . ?
C37 C203 C204 C38 1.5(3) . . . . ?
C36 C203 C204 C38 177.3(6) . . . . ?
C39 C203 C204 C38 174.7(4) . . . . ?
C36 C203 C204 C37 175.8(8) . . . . ?
C39 C203 C204 C37 173.2(6) . . . . ?
C39 C103 C204 C101 2.3(15) . . . . ?
C37 C103 C204 C101 -176.1(11) . . . . ?
C36 C103 C204 C101 2.8(8) . . . . ?
C39 C103 C204 C36 -0.5(9) . . . . ?
C37 C103 C204 C36 -178.9(3) . . . . ?
C39 C103 C204 C33 175.9(8) . . . . ?
C37 C103 C204 C33 -2.5(7) . . . . ?
C36 C103 C204 C33 176.4(10) . . . . ?
C39 C103 C204 C203 -165(4) . . . . ?
C37 C103 C204 C203 17(3) . . . . ?
C36 C103 C204 C203 -165(3) . . . . ?
C39 C103 C204 C30 3.7(9) . . . . ?
C37 C103 C204 C30 -174.7(4) . . . . ?
C36 C103 C204 C30 4.3(3) . . . . ?
C39 C103 C204 C32 -177.1(7) . . . . ?
C37 C103 C204 C32 4.5(8) . . . . ?
C36 C103 C204 C32 -176.6(9) . . . . ?
C39 C103 C204 C38 177.8(7) . . . . ?
C37 C103 C204 C38 -0.58(17) . . . . ?
C36 C103 C204 C38 178.3(5) . . . . ?
C39 C103 C204 C37 178.4(7) . . . . ?
C36 C103 C204 C37 178.9(3) . . . . ?
C32 C38 C204 C101 -10.1(14) . . . . ?
C37 C38 C204 C101 177.5(7) . . . . ?
C33 C38 C204 C101 -1.6(5) . . . . ?
C32 C38 C204 C36 175.8(13) . . . . ?
C37 C38 C204 C36 3.4(10) . . . . ?
C33 C38 C204 C36 -175.7(12) . . . . ?
C32 C38 C204 C33 -8.5(11) . . . . ?
C37 C38 C204 C33 179.1(3) . . . . ?
C32 C38 C204 C203 171.0(10) . . . . ?
C37 C38 C204 C203 -1.4(3) . . . . ?
C33 C38 C204 C203 179.6(4) . . . . ?
C32 C38 C204 C30 -19.9(13) . . . . ?
C37 C38 C204 C30 167.7(9) . . . . ?
C33 C38 C204 C30 -11.4(7) . . . . ?
C37 C38 C204 C32 -172.4(11) . . . . ?
C33 C38 C204 C32 8.5(11) . . . . ?
C32 C38 C204 C103 173.0(11) . . . . ?
C37 C38 C204 C103 0.60(17) . . . . ?
C33 C38 C204 C103 -178.5(4) . . . . ?
C32 C38 C204 C37 172.4(11) . . . . ?
C33 C38 C204 C37 -179.1(3) . . . . ?
C203 C37 C204 C101 171(3) . . . . ?
C103 C37 C204 C101 168(3) . . . . ?
C38 C37 C204 C101 -11(3) . . . . ?
C203 C37 C204 C36 3.9(7) . . . . ?
C103 C37 C204 C36 1.0(3) . . . . ?
C38 C37 C204 C36 -178.2(5) . . . . ?
C203 C37 C204 C33 -178.6(5) . . . . ?
C103 C37 C204 C33 178.5(4) . . . . ?
C38 C37 C204 C33 -0.7(2) . . . . ?
C103 C37 C204 C203 -3.0(5) . . . . ?
C38 C37 C204 C203 177.9(5) . . . . ?
C203 C37 C204 C30 16.9(13) . . . . ?
C103 C37 C204 C30 14.0(9) . . . . ?
C38 C37 C204 C30 -165.2(10) . . . . ?
C203 C37 C204 C32 -173.4(6) . . . . ?
C103 C37 C204 C32 -176.3(7) . . . . ?
C38 C37 C204 C32 4.5(6) . . . . ?
C203 C37 C204 C103 3.0(5) . . . . ?
C38 C37 C204 C103 -179.2(2) . . . . ?
C203 C37 C204 C38 -177.9(5) . . . . ?
C103 C37 C204 C38 179.2(2) . . . . ?
C204 C101 C30 C36 -4.6(10) . . . . ?
C36 C101 C30 C204 4.6(10) . . . . ?
C204 C101 C30 C41 -7(2) . . . . ?
C36 C101 C30 C41 -2.5(15) . . . . ?
C204 C101 C30 C40 -13.4(19) . . . . ?
C36 C101 C30 C40 -8.7(10) . . . . ?
C204 C36 C30 C101 3.7(8) . . . . ?
C203 C36 C30 C101 7.9(14) . . . . ?
C103 C36 C30 C101 14.0(15) . . . . ?
C40 C36 C30 C101 -173.1(8) . . . . ?
C41 C36 C30 C101 -179.0(6) . . . . ?
C39 C36 C30 C101 169.2(15) . . . . ?
C201 C36 C30 C101 179.2(5) . . . . ?
C203 C36 C30 C204 4.2(6) . . . . ?
C101 C36 C30 C204 -3.7(8) . . . . ?
C103 C36 C30 C204 10.3(8) . . . . ?
C40 C36 C30 C204 -176.9(7) . . . . ?
C41 C36 C30 C204 177.3(4) . . . . ?
C39 C36 C30 C204 166(2) . . . . ?
C201 C36 C30 C204 175.5(6) . . . . ?
C204 C36 C30 C41 -177.3(4) . . . . ?
C203 C36 C30 C41 -173.1(10) . . . . ?
C101 C36 C30 C41 179.0(6) . . . . ?
C103 C36 C30 C41 -167.0(11) . . . . ?
C40 C36 C30 C41 5.8(6) . . . . ?
C39 C36 C30 C41 -11.8(16) . . . . ?
C201 C36 C30 C41 -1.9(3) . . . . ?
C204 C36 C30 C40 176.9(7) . . . . ?
C203 C36 C30 C40 -178.9(12) . . . . ?
C101 C36 C30 C40 173.1(8) . . . . ?
C103 C36 C30 C40 -172.8(11) . . . . ?
C41 C36 C30 C40 -5.8(6) . . . . ?
C39 C36 C30 C40 -17.6(17) . . . . ?
C201 C36 C30 C40 -7.7(6) . . . . ?
C36 C204 C30 C101 -174.0(14) . . . . ?
C33 C204 C30 C101 6.6(7) . . . . ?
C203 C204 C30 C101 -176.9(11) . . . . ?
C32 C204 C30 C101 2.5(13) . . . . ?
C103 C204 C30 C101 -178.4(11) . . . . ?
C38 C204 C30 C101 15.7(11) . . . . ?
C37 C204 C30 C101 170.7(14) . . . . ?
C101 C204 C30 C36 174.0(14) . . . . ?
C33 C204 C30 C36 -179.4(7) . . . . ?
C203 C204 C30 C36 -2.9(4) . . . . ?
C32 C204 C30 C36 176.4(9) . . . . ?
C103 C204 C30 C36 -4.4(3) . . . . ?
C38 C204 C30 C36 -170.3(11) . . . . ?
C37 C204 C30 C36 -15.4(9) . . . . ?
C101 C204 C30 C41 176.9(11) . . . . ?
C36 C204 C30 C41 2.9(4) . . . . ?
C33 C204 C30 C41 -176.5(5) . . . . ?
C203 C204 C30 C41 0.0 . . . . ?
C32 C204 C30 C41 179.3(7) . . . . ?
C103 C204 C30 C41 -1.5(4) . . . . ?
C38 C204 C30 C41 -167.4(9) . . . . ?
C37 C204 C30 C41 -12.4(10) . . . . ?
C101 C204 C30 C40 171.4(12) . . . . ?
C36 C204 C30 C40 -2.6(6) . . . . ?
C33 C204 C30 C40 178.0(6) . . . . ?
C203 C204 C30 C40 -5.5(5) . . . . ?
C32 C204 C30 C40 173.8(7) . . . . ?
C103 C204 C30 C40 -7.0(7) . . . . ?
C38 C204 C30 C40 -172.9(8) . . . . ?
C37 C204 C30 C40 -18.0(13) . . . . ?
C40 C41 C30 C101 -13(2) . . . . ?
C201 C41 C30 C101 5.1(17) . . . . ?
C36 C41 C30 C101 2.7(16) . . . . ?
C40 C41 C30 C36 -16.0(16) . . . . ?
C201 C41 C30 C36 2.4(3) . . . . ?
C40 C41 C30 C204 -18.4(16) . . . . ?
C201 C41 C30 C204 0.0 . . . . ?
C36 C41 C30 C204 -2.4(3) . . . . ?
C201 C41 C30 C40 18.4(16) . . . . ?
C36 C41 C30 C40 16.0(16) . . . . ?
C30 C41 C40 C201 80(4) . . . . ?
C36 C41 C40 C201 68(3) . . . . ?
C201 C41 C40 C36 -68(3) . . . . ?
C30 C41 C40 C36 12.2(12) . . . . ?
C201 C41 C40 C30 -80(4) . . . . ?
C36 C41 C40 C30 -12.2(12) . . . . ?
C201 C41 C40 C39 -50(2) . . . . ?
C30 C41 C40 C39 31(2) . . . . ?
C36 C41 C40 C39 18.4(14) . . . . ?
C39 C201 C40 C41 -79(3) . . . . ?
C36 C201 C40 C41 -65(3) . . . . ?
C39 C201 C40 C36 -13.8(13) . . . . ?
C41 C201 C40 C36 65(3) . . . . ?
C39 C201 C40 C30 -26(2) . . . . ?
C41 C201 C40 C30 52(2) . . . . ?
C36 C201 C40 C30 -12.6(9) . . . . ?
C41 C201 C40 C39 79(3) . . . . ?
C36 C201 C40 C39 13.8(13) . . . . ?
C204 C36 C40 C41 -21(3) . . . . ?
C30 C36 C40 C41 -11.9(12) . . . . ?
C203 C36 C40 C41 167.2(10) . . . . ?
C101 C36 C40 C41 -16.3(16) . . . . ?
C103 C36 C40 C41 164.4(11) . . . . ?
C39 C36 C40 C41 162.7(14) . . . . ?
C201 C36 C40 C41 153(2) . . . . ?
C204 C36 C40 C201 -173.9(17) . . . . ?
C30 C36 C40 C201 -164.6(12) . . . . ?
C203 C36 C40 C201 14.5(16) . . . . ?
C101 C36 C40 C201 -169.0(9) . . . . ?
C103 C36 C40 C201 11.6(13) . . . . ?
C41 C36 C40 C201 -153(2) . . . . ?
C39 C36 C40 C201 10.0(9) . . . . ?
C204 C36 C40 C30 -9(2) . . . . ?
C203 C36 C40 C30 179.1(9) . . . . ?
C101 C36 C40 C30 -4.4(5) . . . . ?
C103 C36 C40 C30 176.3(6) . . . . ?
C41 C36 C40 C30 11.9(12) . . . . ?
C39 C36 C40 C30 174.6(5) . . . . ?
C201 C36 C40 C30 164.6(12) . . . . ?
C204 C36 C40 C39 176(2) . . . . ?
C30 C36 C40 C39 -174.6(5) . . . . ?
C203 C36 C40 C39 4.5(7) . . . . ?
C101 C36 C40 C39 -179.0(5) . . . . ?
C103 C36 C40 C39 1.6(5) . . . . ?
C41 C36 C40 C39 -162.7(14) . . . . ?
C201 C36 C40 C39 -10.0(9) . . . . ?
C101 C30 C40 C41 172.1(13) . . . . ?
C36 C30 C40 C41 161.2(19) . . . . ?
C204 C30 C40 C41 163.7(14) . . . . ?
C101 C30 C40 C201 31(3) . . . . ?
C36 C30 C40 C201 19.9(15) . . . . ?
C204 C30 C40 C201 22.4(18) . . . . ?
C41 C30 C40 C201 -141(3) . . . . ?
C101 C30 C40 C36 10.9(13) . . . . ?
C204 C30 C40 C36 2.5(6) . . . . ?
C41 C30 C40 C36 -161.2(18) . . . . ?
C101 C30 C40 C39 15.3(16) . . . . ?
C36 C30 C40 C39 4.4(4) . . . . ?
C204 C30 C40 C39 6.9(6) . . . . ?
C41 C30 C40 C39 -157(2) . . . . ?
C37 C38 C32 C204 9.4(13) . . . . ?
C33 C38 C32 C204 -31(3) . . . . ?
C37 C38 C32 C101 14.3(19) . . . . ?
C33 C38 C32 C101 -26(3) . . . . ?
C204 C38 C32 C101 4.9(6) . . . . ?
C101 C204 C32 C38 171.6(11) . . . . ?
C33 C204 C32 C38 156(3) . . . . ?
C203 C204 C32 C38 -10.3(11) . . . . ?
C30 C204 C32 C38 170.4(6) . . . . ?
C103 C204 C32 C38 -8.7(13) . . . . ?
C37 C204 C32 C38 -5.4(8) . . . . ?
C33 C204 C32 C101 -16(2) . . . . ?
C203 C204 C32 C101 178.1(6) . . . . ?
C30 C204 C32 C101 -1.3(7) . . . . ?
C103 C204 C32 C101 179.7(9) . . . . ?
C38 C204 C32 C101 -171.6(11) . . . . ?
C37 C204 C32 C101 -177.1(6) . . . . ?
C204 C101 C32 C38 -9.3(12) . . . . ?
C33 C101 C32 C38 142(5) . . . . ?
C36 C101 C32 C38 -11.8(16) . . . . ?
C33 C101 C32 C204 152(4) . . . . ?
C36 C101 C32 C204 -2.4(6) . . . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_bamm3_p21c
_database_code_depnum_ccdc_archive 'CCDC 1527337'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        1,4-bis(diisopropylsilylchloro)benzene
_chemical_formula_moiety         'C18 H32 Cl2 Si2'
_chemical_formula_sum            'C18 H32 Cl2 Si2'
_chemical_formula_weight         375.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7688(4)
_cell_length_b                   10.4447(5)
_cell_length_c                   11.9094(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.242(4)
_cell_angle_gamma                90
_cell_volume                     1061.75(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      53.46
_cell_measurement_theta_min      4.71
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             404
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  IPDS2t
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1814
_reflns_number_total             2251
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0846
_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:
 C1(H1), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.20162(17) 0.38807(15) 0.34819(12) 0.0268(3) Uani 1 1 d . . . . .
H1 H 0.2686 0.3329 0.4085 0.032 Uiso 1 1 calc R . . . .
C2 C 0.02979(19) 0.35908(17) 0.34684(13) 0.0343(4) Uani 1 1 d . . . . .
H2A H 0.0095 0.3788 0.4225 0.051 Uiso 1 1 calc GR . . . .
H2B H 0.0084 0.2683 0.3293 0.051 Uiso 1 1 calc GR . . . .
H2C H -0.0384 0.4116 0.2878 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.2405(2) 0.52821(17) 0.38079(14) 0.0380(4) Uani 1 1 d . . . . .
H3A H 0.1800 0.5842 0.3208 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.3527 0.5430 0.3878 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.2138 0.5470 0.4546 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.10883(17) 0.43201(14) 0.08613(11) 0.0217(3) Uani 1 1 d . . . . .
C5 C -0.04179(17) 0.38383(15) 0.04038(12) 0.0244(3) Uani 1 1 d . . . . .
H5 H -0.0718 0.3042 0.0673 0.029 Uiso 1 1 calc R . . . .
C6 C 0.14759(17) 0.54937(14) 0.04362(11) 0.0235(3) Uani 1 1 d . . . . .
H6 H 0.2489 0.5843 0.0730 0.028 Uiso 1 1 calc R . . . .
C7 C 0.45831(17) 0.38621(15) 0.20446(12) 0.0257(3) Uani 1 1 d . . . . .
H7 H 0.4724 0.4811 0.2119 0.031 Uiso 1 1 calc R . . . .
C8 C 0.4994(2) 0.34588(17) 0.09105(14) 0.0364(4) Uani 1 1 d . . . . .
H8A H 0.6077 0.3703 0.0927 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.4286 0.3887 0.0263 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.4880 0.2529 0.0817 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.57169(18) 0.32434(17) 0.30784(14) 0.0345(4) Uani 1 1 d . . . . .
H9A H 0.5578 0.2312 0.3045 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.5499 0.3570 0.3797 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.6797 0.3453 0.3052 0.052 Uiso 1 1 calc GR . . . .
Si1 Si 0.24962(4) 0.34979(4) 0.20644(3) 0.02142(13) Uani 1 1 d . . . . .
Cl1 Cl 0.21942(5) 0.15343(4) 0.18127(3) 0.03102(13) Uani 1 1 d . . . . .


_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
C1 H1 1.0000 . ?
C1 C2 1.533(2) . ?
C1 C3 1.533(2) . ?
C1 Si1 1.8741(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.402(2) . ?
C4 C6 1.398(2) . ?
C4 Si1 1.8720(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) 3_565 ?
C6 C5 1.387(2) 3_565 ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.534(2) . ?
C7 C9 1.537(2) . ?
C7 Si1 1.8745(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Si1 Cl1 2.0809(6) . ?

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
C2 C1 H1 107.9 . . ?
C2 C1 Si1 111.80(10) . . ?
C3 C1 H1 107.9 . . ?
C3 C1 C2 110.65(14) . . ?
C3 C1 Si1 110.42(11) . . ?
Si1 C1 H1 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 Si1 122.02(11) . . ?
C6 C4 C5 117.37(13) . . ?
C6 C4 Si1 120.48(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.99(14) 3_565 . ?
C6 C5 H5 119.5 3_565 . ?
C4 C6 H6 119.2 . . ?
C5 C6 C4 121.64(13) 3_565 . ?
C5 C6 H6 119.2 3_565 . ?
C8 C7 H7 107.5 . . ?
C8 C7 C9 110.53(13) . . ?
C8 C7 Si1 112.46(11) . . ?
C9 C7 H7 107.5 . . ?
C9 C7 Si1 111.04(11) . . ?
Si1 C7 H7 107.5 . . ?
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 . . ?
C1 Si1 C7 112.91(7) . . ?
C1 Si1 Cl1 107.01(5) . . ?
C4 Si1 C1 110.29(7) . . ?
C4 Si1 C7 111.83(7) . . ?
C4 Si1 Cl1 107.58(5) . . ?
C7 Si1 Cl1 106.89(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
C2 C1 Si1 C4 53.31(13) . . . . ?
C2 C1 Si1 C7 179.23(11) . . . . ?
C2 C1 Si1 Cl1 -63.43(12) . . . . ?
C3 C1 Si1 C4 -70.34(12) . . . . ?
C3 C1 Si1 C7 55.58(13) . . . . ?
C3 C1 Si1 Cl1 172.92(10) . . . . ?
C5 C4 C6 C5 0.1(2) . . . 3_565 ?
C5 C4 Si1 C1 -79.62(13) . . . . ?
C5 C4 Si1 C7 153.85(12) . . . . ?
C5 C4 Si1 Cl1 36.76(13) . . . . ?
C6 C4 C5 C6 -0.1(2) . . . 3_565 ?
C6 C4 Si1 C1 96.16(12) . . . . ?
C6 C4 Si1 C7 -30.38(14) . . . . ?
C6 C4 Si1 Cl1 -147.46(10) . . . . ?
C8 C7 Si1 C1 176.02(11) . . . . ?
C8 C7 Si1 C4 -58.89(13) . . . . ?
C8 C7 Si1 Cl1 58.61(11) . . . . ?
C9 C7 Si1 C1 51.59(13) . . . . ?
C9 C7 Si1 C4 176.68(11) . . . . ?
C9 C7 Si1 Cl1 -65.82(12) . . . . ?
Si1 C4 C5 C6 175.82(11) . . . 3_565 ?
Si1 C4 C6 C5 -175.89(11) . . . 3_565 ?

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

data_mj23_0m
_database_code_depnum_ccdc_archive 'CCDC 1527336'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        1,4-bis(dimethylsilylchloro)benzene
_chemical_formula_moiety         'C10 H16 Cl2 Si2'
_chemical_formula_sum            'C10 H16 Cl2 Si2'
_chemical_formula_weight         263.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.4554(4)
_cell_length_b                   10.2475(6)
_cell_length_c                   10.4165(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.700(3)
_cell_angle_gamma                90
_cell_volume                     684.36(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.101
_cell_measurement_theta_min      2.798
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0682 before and 0.0343 after correction.
The Ratio of minimum to maximum transmission is 0.9467.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.059
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1364
_reflns_number_total             1506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+0.3047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.02738(6) 0.61538(4) 0.32573(4) 0.02995(12) Uani 1 1 d . . . . .
Si1 Si 0.87166(5) 0.78741(4) 0.26768(3) 0.01294(10) Uani 1 1 d . . . . .
C1 C 0.5893(2) 0.75185(14) 0.24491(14) 0.0184(3) Uani 1 1 d . . . . .
H1A H 0.5469 0.7166 0.3253 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.5595 0.6878 0.1754 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.5118 0.8324 0.2220 0.028 Uiso 1 1 calc GR . . . .
C2 C 0.9431(2) 0.90744(12) 0.40055(12) 0.0116(2) Uani 1 1 d . . . . .
C3 C 1.14827(19) 0.95260(13) 0.42602(12) 0.0132(3) Uani 1 1 d . . . . .
H3 H 1.2513 0.9209 0.3758 0.016 Uiso 1 1 calc R . . . .
C4 C 0.79560(19) 0.95686(13) 0.47647(12) 0.0134(3) Uani 1 1 d . . . . .
H4 H 0.6550 0.9281 0.4611 0.016 Uiso 1 1 calc R . . . .
C5 C 0.9690(2) 0.84113(17) 0.11595(14) 0.0257(3) Uani 1 1 d . . . . .
H5A H 0.9311 0.7763 0.0481 0.038 Uiso 1 1 calc GR . . . .
H5B H 1.1211 0.8501 0.1301 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.9064 0.9254 0.0894 0.038 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
Cl1 Si1 2.0837(5) . ?
Si1 C1 1.8466(14) . ?
Si1 C2 1.8688(13) . ?
Si1 C5 1.8514(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3987(18) . ?
C2 C4 1.4016(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3921(17) 3_776 ?
C4 C3 1.3921(17) 3_776 ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 Cl1 107.81(5) . . ?
C1 Si1 C2 112.31(6) . . ?
C1 Si1 C5 112.16(7) . . ?
C2 Si1 Cl1 105.84(4) . . ?
C5 Si1 Cl1 107.40(6) . . ?
C5 Si1 C2 110.94(6) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 Si1 120.31(9) . . ?
C3 C2 C4 117.65(11) . . ?
C4 C2 Si1 122.03(10) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.27(11) 3_776 . ?
C4 C3 H3 119.4 3_776 . ?
C2 C4 H4 119.5 . . ?
C3 C4 C2 121.09(11) 3_776 . ?
C3 C4 H4 119.5 3_776 . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Cl1 Si1 C2 C3 66.82(11) . . . . ?
Cl1 Si1 C2 C4 -114.15(10) . . . . ?
Si1 C2 C3 C4 179.25(10) . . . 3_776 ?
Si1 C2 C4 C3 -179.23(10) . . . 3_776 ?
C1 Si1 C2 C3 -175.79(10) . . . . ?
C1 Si1 C2 C4 3.23(13) . . . . ?
C3 C2 C4 C3 -0.2(2) . . . 3_776 ?
C4 C2 C3 C4 0.2(2) . . . 3_776 ?
C5 Si1 C2 C3 -49.37(12) . . . . ?
C5 Si1 C2 C4 129.66(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# 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_kr164p-1
_database_code_depnum_ccdc_archive 'CCDC 1527343'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H33 P Si2'
_chemical_formula_sum            'C18 H33 P Si2'
_chemical_formula_weight         336.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.2321(10)
_cell_length_b                   9.5654(10)
_cell_length_c                   12.1031(12)
_cell_angle_alpha                103.979(4)
_cell_angle_beta                 94.721(4)
_cell_angle_gamma                109.762(3)
_cell_volume                     960.21(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6520
_cell_measurement_theta_min      3.8694
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   0.980
_exptl_transmission_factor_max   0.988
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.045
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.318
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2905
_reflns_number_total             3496
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.0765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-H1A
 1.3 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C16(H16), C0AA(H0AA)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1991(3) 0.6664(3) 0.8202(2) 0.0138(5) Uani 1 1 d . . . . .
H1 H 0.2227 0.7712 0.8750 0.017 Uiso 1 1 calc R . . . .
C2 C 0.1283(3) 0.5463(3) 0.8846(2) 0.0207(6) Uani 1 1 d . . . . .
H2A H 0.0264 0.5482 0.9003 0.031 Uiso 1 1 calc GR . . . .
H2B H 0.1985 0.5715 0.9578 0.031 Uiso 1 1 calc GR . . . .
H2C H 0.1148 0.4428 0.8367 0.031 Uiso 1 1 calc GR . . . .
C3 C 0.0779(3) 0.6463(3) 0.7171(2) 0.0207(6) Uani 1 1 d . . . . .
H3A H 0.0504 0.5436 0.6620 0.031 Uiso 1 1 calc GR . . . .
H3B H 0.1220 0.7264 0.6787 0.031 Uiso 1 1 calc GR . . . .
H3C H -0.0161 0.6560 0.7446 0.031 Uiso 1 1 calc GR . . . .
C4 C 0.3513(3) 0.4878(3) 0.6492(2) 0.0116(5) Uani 1 1 d . . . . .
C5 C 0.3604(3) 0.3501(3) 0.6647(2) 0.0141(5) Uani 1 1 d . . . . .
H5 H 0.3846 0.3445 0.7409 0.017 Uiso 1 1 calc R . . . .
C6 C 0.3107(3) 0.4875(3) 0.5347(2) 0.0139(5) Uani 1 1 d . . . . .
H6 H 0.3009 0.5776 0.5206 0.017 Uiso 1 1 calc R . . . .
C7 C 0.5090(3) 0.6442(3) 0.9055(2) 0.0141(5) Uani 1 1 d . . . . .
H7 H 0.4437 0.5462 0.9211 0.017 Uiso 1 1 calc R . . . .
C8 C 0.6656(3) 0.6286(3) 0.8877(2) 0.0196(6) Uani 1 1 d . . . . .
H8A H 0.7387 0.7265 0.8806 0.029 Uiso 1 1 calc GR . . . .
H8B H 0.6496 0.5453 0.8170 0.029 Uiso 1 1 calc GR . . . .
H8C H 0.7087 0.6041 0.9541 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.5309(3) 0.7750(3) 1.0150(2) 0.0225(6) Uani 1 1 d . . . . .
H9A H 0.5809 0.7560 1.0815 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.4287 0.7785 1.0282 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.5971 0.8742 1.0054 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.2973(3) 0.2223(3) 0.4575(2) 0.0119(5) Uani 1 1 d . . . . .
C14 C 0.2848(3) 0.3592(3) 0.4420(2) 0.0141(5) Uani 1 1 d . . . . .
H14 H 0.2578 0.3637 0.3658 0.017 Uiso 1 1 calc R . . . .
C15 C 0.3348(3) 0.2217(3) 0.5714(2) 0.0148(5) Uani 1 1 d . . . . .
H15 H 0.3430 0.1309 0.5855 0.018 Uiso 1 1 calc R . . . .
C16 C 0.7324(3) 1.1179(3) 0.6161(2) 0.0132(5) Uani 1 1 d . . . . .
H16 H 0.6417 1.0808 0.5512 0.016 Uiso 1 1 calc R . . . .
C17 C 0.7139(3) 1.2523(3) 0.7059(2) 0.0178(5) Uani 1 1 d . . . . .
H17A H 0.8049 1.2991 0.7688 0.027 Uiso 1 1 calc GR . . . .
H17B H 0.6188 1.2127 0.7374 0.027 Uiso 1 1 calc GR . . . .
H17C H 0.7063 1.3305 0.6688 0.027 Uiso 1 1 calc GR . . . .
C18 C 0.8797(3) 1.1793(3) 0.5643(2) 0.0197(6) Uani 1 1 d . . . . .
H18A H 0.8658 1.2483 0.5198 0.030 Uiso 1 1 calc GR . . . .
H18B H 0.8968 1.0919 0.5132 0.030 Uiso 1 1 calc GR . . . .
H18C H 0.9705 1.2367 0.6269 0.030 Uiso 1 1 calc GR . . . .
Si1 Si 0.39059(7) 0.66123(7) 0.77683(6) 0.01055(17) Uani 1 1 d . . . . .
Si2 Si 0.71837(7) 0.94405(7) 0.66954(6) 0.01082(17) Uani 1 1 d . . . . .
P1 P 0.47979(8) 0.87996(8) 0.72157(7) 0.0238(2) Uani 1 1 d D . . . .
C0AA C 0.8857(3) 0.9810(3) 0.7886(2) 0.0141(5) Uani 1 1 d . . . . .
H0AA H 0.8688 0.8788 0.8035 0.017 Uiso 1 1 calc R . . . .
C2AA C 0.8875(3) 1.0915(3) 0.9040(2) 0.0224(6) Uani 1 1 d . . . . .
H2AA H 0.9131 1.1963 0.8961 0.034 Uiso 1 1 calc GR . . . .
H2AB H 0.9664 1.0923 0.9638 0.034 Uiso 1 1 calc GR . . . .
H2AC H 0.7843 1.0565 0.9260 0.034 Uiso 1 1 calc GR . . . .
C1AA C 1.0471(3) 1.0323(3) 0.7529(2) 0.0229(6) Uani 1 1 d . . . . .
H1AA H 1.0427 0.9634 0.6771 0.034 Uiso 1 1 calc GR . . . .
H1AB H 1.1249 1.0273 0.8105 0.034 Uiso 1 1 calc GR . . . .
H1AC H 1.0766 1.1390 0.7482 0.034 Uiso 1 1 calc GR . . . .
H1A H 0.510(4) 0.971(3) 0.8239(13) 0.044(9) Uiso 1 1 d D . . . .


_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
C1 H1 1.0000 . ?
C1 C2 1.537(3) . ?
C1 C3 1.535(3) . ?
C1 Si1 1.898(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.403(3) . ?
C4 C6 1.404(3) . ?
C4 Si1 1.880(2) . ?
C5 H5 0.9500 . ?
C5 C15 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C14 1.383(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.530(3) . ?
C7 C9 1.532(3) . ?
C7 Si1 1.900(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 C14 1.408(3) . ?
C13 C15 1.395(3) . ?
C13 Si2 1.882(2) 2_666 ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.538(3) . ?
C16 C18 1.539(3) . ?
C16 Si2 1.894(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si1 P1 2.2593(9) . ?
Si2 C13 1.882(2) 2_666 ?
Si2 P1 2.2640(9) . ?
Si2 C0AA 1.899(2) . ?
P1 H1A 1.275(10) . ?
C0AA H0AA 1.0000 . ?
C0AA C2AA 1.529(3) . ?
C0AA C1AA 1.537(3) . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 107.2 . . ?
C2 C1 Si1 112.37(16) . . ?
C3 C1 H1 107.2 . . ?
C3 C1 C2 109.9(2) . . ?
C3 C1 Si1 112.69(16) . . ?
Si1 C1 H1 107.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 116.5(2) . . ?
C5 C4 Si1 120.79(18) . . ?
C6 C4 Si1 122.67(17) . . ?
C4 C5 H5 119.2 . . ?
C15 C5 C4 121.7(2) . . ?
C15 C5 H5 119.2 . . ?
C4 C6 H6 119.2 . . ?
C14 C6 C4 121.6(2) . . ?
C14 C6 H6 119.2 . . ?
C8 C7 H7 105.9 . . ?
C8 C7 C9 110.5(2) . . ?
C8 C7 Si1 116.24(17) . . ?
C9 C7 H7 105.9 . . ?
C9 C7 Si1 111.50(16) . . ?
Si1 C7 H7 105.9 . . ?
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 . . ?
C14 C13 Si2 121.37(18) . 2_666 ?
C15 C13 C14 116.6(2) . . ?
C15 C13 Si2 121.85(17) . 2_666 ?
C6 C14 C13 121.8(2) . . ?
C6 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C5 C15 C13 121.8(2) . . ?
C5 C15 H15 119.1 . . ?
C13 C15 H15 119.1 . . ?
C17 C16 H16 106.0 . . ?
C17 C16 C18 109.90(19) . . ?
C17 C16 Si2 114.21(16) . . ?
C18 C16 H16 106.0 . . ?
C18 C16 Si2 114.11(16) . . ?
Si2 C16 H16 106.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 Si1 C7 107.04(11) . . ?
C1 Si1 P1 101.52(8) . . ?
C4 Si1 C1 109.95(10) . . ?
C4 Si1 C7 109.48(10) . . ?
C4 Si1 P1 109.55(8) . . ?
C7 Si1 P1 118.82(8) . . ?
C13 Si2 C16 108.67(11) 2_666 . ?
C13 Si2 P1 105.60(7) 2_666 . ?
C13 Si2 C0AA 110.57(10) 2_666 . ?
C16 Si2 P1 102.37(8) . . ?
C16 Si2 C0AA 114.39(11) . . ?
C0AA Si2 P1 114.56(8) . . ?
Si1 P1 Si2 117.60(4) . . ?
Si1 P1 H1A 94.5(15) . . ?
Si2 P1 H1A 101.8(15) . . ?
Si2 C0AA H0AA 106.0 . . ?
C2AA C0AA Si2 114.22(17) . . ?
C2AA C0AA H0AA 106.0 . . ?
C2AA C0AA C1AA 110.5(2) . . ?
C1AA C0AA Si2 113.44(17) . . ?
C1AA C0AA H0AA 106.0 . . ?
C0AA C2AA H2AA 109.5 . . ?
C0AA C2AA H2AB 109.5 . . ?
C0AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 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
C2 C1 Si1 C4 75.5(2) . . . . ?
C2 C1 Si1 C7 -43.4(2) . . . . ?
C2 C1 Si1 P1 -168.61(16) . . . . ?
C3 C1 Si1 C4 -49.34(19) . . . . ?
C3 C1 Si1 C7 -168.18(16) . . . . ?
C3 C1 Si1 P1 66.58(17) . . . . ?
C4 C5 C15 C13 -0.6(4) . . . . ?
C4 C6 C14 C13 0.1(4) . . . . ?
C5 C4 C6 C14 -1.5(3) . . . . ?
C5 C4 Si1 C1 -96.7(2) . . . . ?
C5 C4 Si1 C7 20.6(2) . . . . ?
C5 C4 Si1 P1 152.56(17) . . . . ?
C6 C4 C5 C15 1.7(3) . . . . ?
C6 C4 Si1 C1 82.9(2) . . . . ?
C6 C4 Si1 C7 -159.80(18) . . . . ?
C6 C4 Si1 P1 -27.9(2) . . . . ?
C8 C7 Si1 C1 176.60(17) . . . . ?
C8 C7 Si1 C4 57.47(19) . . . . ?
C8 C7 Si1 P1 -69.38(19) . . . . ?
C9 C7 Si1 C1 -55.46(19) . . . . ?
C9 C7 Si1 C4 -174.60(16) . . . . ?
C9 C7 Si1 P1 58.56(18) . . . . ?
C13 Si2 C0AA C2AA -168.42(17) 2_666 . . . ?
C13 Si2 C0AA C1AA 63.77(19) 2_666 . . . ?
C14 C13 C15 C5 -0.8(3) . . . . ?
C15 C13 C14 C6 1.0(3) . . . . ?
C16 Si2 C0AA C2AA 68.5(2) . . . . ?
C16 Si2 C0AA C1AA -59.3(2) . . . . ?
C17 C16 Si2 C13 168.81(16) . . . 2_666 ?
C17 C16 Si2 P1 57.42(18) . . . . ?
C17 C16 Si2 C0AA -67.11(19) . . . . ?
C18 C16 Si2 C13 -63.6(2) . . . 2_666 ?
C18 C16 Si2 P1 -174.99(16) . . . . ?
C18 C16 Si2 C0AA 60.5(2) . . . . ?
Si1 C4 C5 C15 -178.70(18) . . . . ?
Si1 C4 C6 C14 178.94(18) . . . . ?
Si2 C13 C14 C6 -173.80(17) 2_666 . . . ?
Si2 C13 C15 C5 174.00(18) 2_666 . . . ?
P1 Si2 C0AA C2AA -49.26(19) . . . . ?
P1 Si2 C0AA C1AA -177.06(15) . . . . ?

_shelx_SHELXL_version_number     2014/7

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

data_ar8_0m
_database_code_depnum_ccdc_archive 'CCDC 1527341'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H18.3 P2 Si2'
_chemical_formula_sum            'C10 H18.30 P2 Si2'
_chemical_formula_weight         256.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.5882(7)
_cell_length_b                   10.5545(11)
_cell_length_c                   10.6184(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.877(4)
_cell_angle_gamma                90
_cell_volume                     734.47(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.317
_cell_measurement_theta_min      2.728
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             273
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.99
_exptl_transmission_factor_min   0.87
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15121
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.317
_diffrn_reflns_theta_min         2.728
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1108
_reflns_number_total             1332
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1A-P1
 1.3 with sigma of 0.02
 H1B-P1
 1.3 with sigma of 0.02
 Si1-C4 \\sim Si1-C5 \\sim Si1-C6
 with sigma of 0.02
 Si1-P1 \\sim Si1-P2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P2) = Uanis(C6)
Uanis(P1) = Uanis(C5)
4. Others
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(P2)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(P1)=Sof(H1A)=Sof(H1B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.11262(8) 0.28253(5) 0.21924(5) 0.01792(18) Uani 1 1 d D . . . .
C1 C 0.1982(3) 0.45731(18) 0.02331(18) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.3354 0.4290 0.0381 0.023 Uiso 1 1 calc R . . . .
C2 C 0.0509(3) 0.40636(18) 0.09439(17) 0.0165(4) Uani 1 1 d . . . . .
C3 C -0.1476(3) 0.45138(19) 0.06857(18) 0.0198(4) Uani 1 1 d . . . . .
H3 H -0.2514 0.4186 0.1152 0.024 Uiso 1 1 calc R . . . .
C4 C 0.3953(3) 0.2540(2) 0.2470(2) 0.0260(5) Uani 1 1 d D . . . .
H4A H 0.4234 0.1910 0.3143 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.4648 0.3335 0.2722 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.4450 0.2226 0.1689 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.011(2) 0.3312(14) 0.3712(10) 0.0311(4) Uani 0.424(4) 1 d D . P A 2
H5A H 0.0694 0.4134 0.3985 0.047 Uiso 0.424(4) 1 calc GR . P A 2
H5B H 0.0493 0.2676 0.4366 0.047 Uiso 0.424(4) 1 calc GR . P A 2
H5C H -0.1377 0.3381 0.3577 0.047 Uiso 0.424(4) 1 calc GR . P A 2
C6 C -0.032(2) 0.1316(8) 0.1680(14) 0.0321(7) Uani 0.576(4) 1 d D . P A 1
H6A H -0.1789 0.1497 0.1553 0.048 Uiso 0.576(4) 1 calc GR . P A 1
H6B H -0.0062 0.0668 0.2337 0.048 Uiso 0.576(4) 1 calc GR . P A 1
H6C H 0.0136 0.1007 0.0886 0.048 Uiso 0.576(4) 1 calc GR . P A 1
P1 P 0.0027(4) 0.3429(2) 0.39939(14) 0.0311(4) Uani 0.576(4) 1 d D . P A 1
P2 P -0.0249(7) 0.1015(2) 0.1635(4) 0.0321(7) Uani 0.424(4) 1 d D . P A 2
H1A H 0.107(8) 0.448(3) 0.405(5) 0.060(15) Uiso 0.576(4) 1 d D . P A 1
H1B H -0.174(4) 0.384(5) 0.358(5) 0.058(16) Uiso 0.576(4) 1 d D . P A 1


_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
Si1 C2 1.876(2) . ?
Si1 C4 1.880(2) . ?
Si1 C5 1.880(9) . ?
Si1 C6 1.908(9) . ?
Si1 P1 2.2076(14) . ?
Si1 P2 2.171(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.397(3) . ?
C1 C3 1.388(3) 3_565 ?
C2 C3 1.392(3) . ?
C3 C1 1.388(3) 3_565 ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
P1 H1A 1.299(19) . ?
P1 H1B 1.279(19) . ?

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
C2 Si1 C4 111.22(9) . . ?
C2 Si1 C5 110.2(5) . . ?
C2 Si1 C6 108.3(4) . . ?
C2 Si1 P1 110.16(9) . . ?
C2 Si1 P2 111.49(13) . . ?
C4 Si1 C5 110.0(5) . . ?
C4 Si1 C6 111.7(4) . . ?
C4 Si1 P1 108.54(10) . . ?
C4 Si1 P2 106.30(13) . . ?
C5 Si1 P2 107.5(5) . . ?
C6 Si1 P1 106.8(5) . . ?
C2 C1 H1 119.4 . . ?
C3 C1 H1 119.4 3_565 . ?
C3 C1 C2 121.15(18) 3_565 . ?
C1 C2 Si1 122.53(15) . . ?
C3 C2 Si1 120.54(15) . . ?
C3 C2 C1 116.92(18) . . ?
C1 C3 C2 121.93(18) 3_565 . ?
C1 C3 H3 119.0 3_565 . ?
C2 C3 H3 119.0 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 P1 H1A 94(2) . . ?
Si1 P1 H1B 99(2) . . ?
H1A P1 H1B 100(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C2 C3 C1 -179.87(15) . . . 3_565 ?
C1 C2 C3 C1 0.0(3) . . . 3_565 ?
C3 C1 C2 Si1 179.86(15) 3_565 . . . ?
C3 C1 C2 C3 0.0(3) 3_565 . . . ?
C4 Si1 C2 C1 6.9(2) . . . . ?
C4 Si1 C2 C3 -173.28(16) . . . . ?
C5 Si1 C2 C1 129.2(5) . . . . ?
C5 Si1 C2 C3 -51.0(5) . . . . ?
C6 Si1 C2 C1 -116.2(5) . . . . ?
C6 Si1 C2 C3 63.6(5) . . . . ?
P1 Si1 C2 C1 127.29(17) . . . . ?
P1 Si1 C2 C3 -52.88(18) . . . . ?
P2 Si1 C2 C1 -111.6(2) . . . . ?
P2 Si1 C2 C3 68.3(2) . . . . ?

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

data_mrk185_0m
_database_code_depnum_ccdc_archive 'CCDC 1527338'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H34 N2 Si4'
_chemical_formula_sum            'C20 H34 N2 Si4'
_chemical_formula_weight         414.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7323(3)
_cell_length_b                   12.0878(4)
_cell_length_c                   22.5265(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.9500(10)
_cell_angle_gamma                90
_cell_volume                     2368.90(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.9642.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64372
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.328
_diffrn_reflns_theta_min         2.437
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3839
_reflns_number_total             4313
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C13(H13), C18(H18), C17(H17), C15(H15), C14(H14), C20(H20),
 C16(H16), C19(H19)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C),
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si4 Si 0.26450(4) 0.68829(3) 0.63758(2) 0.00978(11) Uani 1 1 d . . . . .
Si1 Si 0.64126(4) 0.71815(3) 0.90346(2) 0.01046(11) Uani 1 1 d . . . . .
Si2 Si 0.95875(4) 0.72451(3) 0.84394(2) 0.00999(11) Uani 1 1 d . . . . .
Si3 Si 0.58293(4) 0.68695(3) 0.57824(2) 0.01015(11) Uani 1 1 d . . . . .
N1 N 0.82156(14) 0.76637(10) 0.89029(5) 0.0123(3) Uani 1 1 d . . . . .
H1 H 0.8497 0.8249 0.9118 0.015 Uiso 1 1 calc R . . . .
N2 N 0.40126(13) 0.64284(10) 0.59151(5) 0.0118(3) Uani 1 1 d . . . . .
H2 H 0.3712 0.5844 0.5703 0.014 Uiso 1 1 calc R . . . .
C2 C 0.86941(16) 0.71260(12) 0.76539(6) 0.0106(3) Uani 1 1 d . . . . .
C3 C 0.70330(16) 0.69926(12) 0.65094(6) 0.0110(3) Uani 1 1 d . . . . .
C4 C 0.35374(16) 0.69991(12) 0.71633(6) 0.0110(3) Uani 1 1 d . . . . .
C13 C 0.43176(16) 0.79621(12) 0.73628(7) 0.0121(3) Uani 1 1 d . . . . .
H13 H 0.4289 0.8594 0.7111 0.015 Uiso 1 1 calc R . . . .
C1 C 0.51938(16) 0.71043(12) 0.83095(6) 0.0112(3) Uani 1 1 d . . . . .
C18 C 0.86442(16) 0.80182(12) 0.72550(7) 0.0126(3) Uani 1 1 d . . . . .
H18 H 0.9171 0.8683 0.7369 0.015 Uiso 1 1 calc R . . . .
C17 C 0.78391(16) 0.79487(12) 0.66964(7) 0.0128(3) Uani 1 1 d . . . . .
H17 H 0.7836 0.8566 0.6435 0.015 Uiso 1 1 calc R . . . .
C15 C 0.35631(16) 0.61061(12) 0.75581(6) 0.0133(3) Uani 1 1 d . . . . .
H15 H 0.3019 0.5449 0.7442 0.016 Uiso 1 1 calc R . . . .
C14 C 0.51296(16) 0.80133(12) 0.79186(6) 0.0120(3) Uani 1 1 d . . . . .
H14 H 0.5654 0.8676 0.8038 0.014 Uiso 1 1 calc R . . . .
C20 C 0.79350(16) 0.61546(12) 0.74574(6) 0.0123(3) Uani 1 1 d . . . . .
H20 H 0.7979 0.5525 0.7711 0.015 Uiso 1 1 calc R . . . .
C16 C 0.43699(16) 0.61595(13) 0.81180(6) 0.0134(3) Uani 1 1 d . . . . .
H16 H 0.4360 0.5539 0.8376 0.016 Uiso 1 1 calc R . . . .
C19 C 0.71209(16) 0.60900(12) 0.69022(6) 0.0121(3) Uani 1 1 d . . . . .
H19 H 0.6612 0.5420 0.6785 0.015 Uiso 1 1 calc R . . . .
C8 C 1.11440(17) 0.82998(13) 0.84950(7) 0.0156(3) Uani 1 1 d . . . . .
H8A H 1.0704 0.9031 0.8401 0.023 Uiso 1 1 calc GR . . . .
H8B H 1.1900 0.8120 0.8212 0.023 Uiso 1 1 calc GR . . . .
H8C H 1.1649 0.8304 0.8901 0.023 Uiso 1 1 calc GR . . . .
C9 C 0.57847(19) 0.82164(13) 0.53774(7) 0.0179(3) Uani 1 1 d . . . . .
H9A H 0.5152 0.8143 0.4998 0.027 Uiso 1 1 calc GR . . . .
H9B H 0.6833 0.8427 0.5300 0.027 Uiso 1 1 calc GR . . . .
H9C H 0.5346 0.8787 0.5621 0.027 Uiso 1 1 calc GR . . . .
C11 C 0.18814(17) 0.82710(12) 0.61387(7) 0.0154(3) Uani 1 1 d . . . . .
H11A H 0.2735 0.8795 0.6129 0.023 Uiso 1 1 calc GR . . . .
H11B H 0.1169 0.8531 0.6422 0.023 Uiso 1 1 calc GR . . . .
H11C H 0.1339 0.8216 0.5740 0.023 Uiso 1 1 calc GR . . . .
C5 C 0.55750(18) 0.81782(13) 0.95481(7) 0.0172(3) Uani 1 1 d . . . . .
H5A H 0.6286 0.8277 0.9905 0.026 Uiso 1 1 calc GR . . . .
H5B H 0.4594 0.7890 0.9663 0.026 Uiso 1 1 calc GR . . . .
H5C H 0.5405 0.8892 0.9347 0.026 Uiso 1 1 calc GR . . . .
C7 C 1.03759(18) 0.58566(13) 0.86615(7) 0.0162(3) Uani 1 1 d . . . . .
H7A H 1.0874 0.5893 0.9068 0.024 Uiso 1 1 calc GR . . . .
H7B H 1.1131 0.5632 0.8387 0.024 Uiso 1 1 calc GR . . . .
H7C H 0.9538 0.5316 0.8646 0.024 Uiso 1 1 calc GR . . . .
C12 C 0.10669(16) 0.58460(13) 0.63265(7) 0.0147(3) Uani 1 1 d . . . . .
H12A H 0.0594 0.5814 0.5916 0.022 Uiso 1 1 calc GR . . . .
H12B H 0.0291 0.6060 0.6594 0.022 Uiso 1 1 calc GR . . . .
H12C H 0.1484 0.5118 0.6443 0.022 Uiso 1 1 calc GR . . . .
C10 C 0.66907(17) 0.57997(13) 0.53123(7) 0.0173(3) Uani 1 1 d . . . . .
H10A H 0.6705 0.5084 0.5517 0.026 Uiso 1 1 calc GR . . . .
H10B H 0.7744 0.6015 0.5245 0.026 Uiso 1 1 calc GR . . . .
H10C H 0.6075 0.5740 0.4929 0.026 Uiso 1 1 calc GR . . . .
C6 C 0.65072(18) 0.57784(13) 0.93822(7) 0.0183(3) Uani 1 1 d . . . . .
H6A H 0.6921 0.5250 0.9108 0.027 Uiso 1 1 calc GR . . . .
H6B H 0.5473 0.5547 0.9467 0.027 Uiso 1 1 calc GR . . . .
H6C H 0.7177 0.5802 0.9754 0.027 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
Si4 N2 1.7375(12) . ?
Si4 C4 1.8802(15) . ?
Si4 C11 1.8665(15) . ?
Si4 C12 1.8589(15) . ?
Si1 N1 1.7283(13) . ?
Si1 C1 1.8734(15) . ?
Si1 C5 1.8630(15) . ?
Si1 C6 1.8669(16) . ?
Si2 N1 1.7312(12) . ?
Si2 C2 1.8769(15) . ?
Si2 C8 1.8599(15) . ?
Si2 C7 1.8660(16) . ?
Si3 N2 1.7240(12) . ?
Si3 C3 1.8740(15) . ?
Si3 C9 1.8651(16) . ?
Si3 C10 1.8700(15) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
C2 C18 1.402(2) . ?
C2 C20 1.401(2) . ?
C3 C17 1.399(2) . ?
C3 C19 1.402(2) . ?
C4 C13 1.403(2) . ?
C4 C15 1.398(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C1 C14 1.406(2) . ?
C1 C16 1.398(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.386(2) . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si4 C4 109.69(6) . . ?
N2 Si4 C11 111.11(7) . . ?
N2 Si4 C12 107.17(7) . . ?
C11 Si4 C4 108.15(7) . . ?
C12 Si4 C4 110.58(7) . . ?
C12 Si4 C11 110.14(7) . . ?
N1 Si1 C1 108.94(6) . . ?
N1 Si1 C5 107.50(7) . . ?
N1 Si1 C6 111.74(7) . . ?
C5 Si1 C1 110.47(7) . . ?
C5 Si1 C6 109.42(7) . . ?
C6 Si1 C1 108.77(7) . . ?
N1 Si2 C2 109.76(6) . . ?
N1 Si2 C8 107.39(7) . . ?
N1 Si2 C7 111.08(7) . . ?
C8 Si2 C2 110.97(7) . . ?
C8 Si2 C7 110.36(7) . . ?
C7 Si2 C2 107.31(7) . . ?
N2 Si3 C3 109.16(6) . . ?
N2 Si3 C9 111.97(7) . . ?
N2 Si3 C10 107.78(7) . . ?
C9 Si3 C3 110.16(7) . . ?
C9 Si3 C10 108.60(7) . . ?
C10 Si3 C3 109.09(7) . . ?
Si1 N1 Si2 133.87(8) . . ?
Si1 N1 H1 113.1 . . ?
Si2 N1 H1 113.1 . . ?
Si4 N2 H2 112.9 . . ?
Si3 N2 Si4 134.10(8) . . ?
Si3 N2 H2 113.0 . . ?
C18 C2 Si2 122.18(11) . . ?
C20 C2 Si2 120.59(11) . . ?
C20 C2 C18 117.03(13) . . ?
C17 C3 Si3 123.94(11) . . ?
C17 C3 C19 117.00(13) . . ?
C19 C3 Si3 119.05(11) . . ?
C13 C4 Si4 120.97(11) . . ?
C15 C4 Si4 121.68(11) . . ?
C15 C4 C13 117.15(13) . . ?
C4 C13 H13 119.2 . . ?
C14 C13 C4 121.52(14) . . ?
C14 C13 H13 119.2 . . ?
C14 C1 Si1 119.73(11) . . ?
C16 C1 Si1 123.24(11) . . ?
C16 C1 C14 116.98(13) . . ?
C2 C18 H18 119.4 . . ?
C17 C18 C2 121.26(14) . . ?
C17 C18 H18 119.4 . . ?
C3 C17 H17 119.2 . . ?
C18 C17 C3 121.64(14) . . ?
C18 C17 H17 119.2 . . ?
C4 C15 H15 119.3 . . ?
C16 C15 C4 121.32(14) . . ?
C16 C15 H15 119.3 . . ?
C13 C14 C1 121.36(14) . . ?
C13 C14 H14 119.3 . . ?
C1 C14 H14 119.3 . . ?
C2 C20 H20 119.2 . . ?
C19 C20 C2 121.59(14) . . ?
C19 C20 H20 119.2 . . ?
C1 C16 H16 119.2 . . ?
C15 C16 C1 121.61(14) . . ?
C15 C16 H16 119.2 . . ?
C3 C19 H19 119.3 . . ?
C20 C19 C3 121.41(14) . . ?
C20 C19 H19 119.3 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Si4 C4 C13 C14 -172.49(11) . . . . ?
Si4 C4 C15 C16 172.90(11) . . . . ?
Si1 C1 C14 C13 175.95(11) . . . . ?
Si1 C1 C16 C15 -175.40(11) . . . . ?
Si2 C2 C18 C17 -173.21(11) . . . . ?
Si2 C2 C20 C19 172.70(11) . . . . ?
Si3 C3 C17 C18 176.23(11) . . . . ?
Si3 C3 C19 C20 -176.90(11) . . . . ?
N1 Si1 C1 C14 -48.49(13) . . . . ?
N1 Si1 C1 C16 128.90(12) . . . . ?
N1 Si2 C2 C18 89.76(13) . . . . ?
N1 Si2 C2 C20 -85.06(12) . . . . ?
N2 Si4 C4 C13 85.78(12) . . . . ?
N2 Si4 C4 C15 -88.91(13) . . . . ?
N2 Si3 C3 C17 -126.55(12) . . . . ?
N2 Si3 C3 C19 52.02(13) . . . . ?
C2 Si2 N1 Si1 52.93(12) . . . . ?
C2 C18 C17 C3 0.6(2) . . . . ?
C2 C20 C19 C3 0.6(2) . . . . ?
C3 Si3 N2 Si4 52.50(12) . . . . ?
C4 Si4 N2 Si3 -53.02(12) . . . . ?
C4 C13 C14 C1 -0.6(2) . . . . ?
C4 C15 C16 C1 -0.3(2) . . . . ?
C13 C4 C15 C16 -2.0(2) . . . . ?
C1 Si1 N1 Si2 -54.64(12) . . . . ?
C18 C2 C20 C19 -2.4(2) . . . . ?
C17 C3 C19 C20 1.8(2) . . . . ?
C15 C4 C13 C14 2.4(2) . . . . ?
C14 C1 C16 C15 2.1(2) . . . . ?
C20 C2 C18 C17 1.8(2) . . . . ?
C16 C1 C14 C13 -1.6(2) . . . . ?
C19 C3 C17 C18 -2.4(2) . . . . ?
C8 Si2 N1 Si1 173.66(10) . . . . ?
C8 Si2 C2 C18 -28.77(14) . . . . ?
C8 Si2 C2 C20 156.41(11) . . . . ?
C9 Si3 N2 Si4 -69.75(12) . . . . ?
C9 Si3 C3 C17 -3.22(15) . . . . ?
C9 Si3 C3 C19 175.35(11) . . . . ?
C11 Si4 N2 Si3 66.51(12) . . . . ?
C11 Si4 C4 C13 -35.55(13) . . . . ?
C11 Si4 C4 C15 149.76(12) . . . . ?
C5 Si1 N1 Si2 -174.37(10) . . . . ?
C5 Si1 C1 C14 69.38(13) . . . . ?
C5 Si1 C1 C16 -113.22(13) . . . . ?
C7 Si2 N1 Si1 -65.58(12) . . . . ?
C7 Si2 C2 C18 -149.42(12) . . . . ?
C7 Si2 C2 C20 35.76(13) . . . . ?
C12 Si4 N2 Si3 -173.11(10) . . . . ?
C12 Si4 C4 C13 -156.23(11) . . . . ?
C12 Si4 C4 C15 29.08(14) . . . . ?
C10 Si3 N2 Si4 170.87(10) . . . . ?
C10 Si3 C3 C17 115.91(13) . . . . ?
C10 Si3 C3 C19 -65.53(13) . . . . ?
C6 Si1 N1 Si2 65.56(12) . . . . ?
C6 Si1 C1 C14 -170.51(11) . . . . ?
C6 Si1 C1 C16 6.89(14) . . . . ?

_shelx_SHELXL_version_number     2014/7

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1527340'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C18 H34 O2 Si2), C H Cl3'
_chemical_formula_sum            'C37 H69 Cl3 O4 Si4'
_chemical_formula_weight         796.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   12.4377(9)
_cell_length_b                   12.9833(8)
_cell_length_c                   15.6637(10)
_cell_angle_alpha                104.231(2)
_cell_angle_beta                 105.552(2)
_cell_angle_gamma                101.563(2)
_cell_volume                     2263.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.9463.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      1.169
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.052
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41342
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.301
_diffrn_reflns_theta_max         25.301
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6080
_reflns_number_total             8233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+1.5976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0955
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C7(H7), C21(H21), C32(H32), C34(H34), C3AA(H3AA),
 C6AA(H6AA)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C28(H28), C6(H6), C4(H4), C5(H5), C3(H3), C2AA(H2AA), C0AA(H0AA)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C9(H9A,H9B,
 H9C), C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C20(H20A,H20B,
 H20C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C35(H35A,
 H35B,H35C), C8AA(H8AA,H8AB,H8AC), C7AA(H7AA,H7AB,H7AC), C4AA(H4AA,H4AB,H4AC),
 C5AA(H5AA,H5AB,H5AC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O4(H4A), O0AA(H0AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 0.75911(19) 0.80598(19) 0.73131(16) 0.0169(5) Uani 1 1 d . . . . .
H10 H 0.7345 0.7583 0.7664 0.020 Uiso 1 1 calc R . . . .
C15 C 0.97628(19) 1.25813(19) 0.51157(15) 0.0136(5) Uani 1 1 d . . . . .
H15 H 1.0241 1.2979 0.5770 0.016 Uiso 1 1 calc R . . . .
C11 C 0.8902(2) 0.8222(2) 0.75034(19) 0.0249(6) Uani 1 1 d . . . . .
H11A H 0.9037 0.7518 0.7281 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.9312 0.8544 0.8163 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.9177 0.8707 0.7185 0.037 Uiso 1 1 calc GR . . . .
C16 C 1.0130(2) 1.3289(2) 0.45307(16) 0.0186(5) Uani 1 1 d . . . . .
H16A H 1.0935 1.3365 0.4597 0.028 Uiso 1 1 calc GR . . . .
H16B H 1.0024 1.4008 0.4744 0.028 Uiso 1 1 calc GR . . . .
H16C H 0.9661 1.2934 0.3885 0.028 Uiso 1 1 calc GR . . . .
C7 C 0.8191(2) 1.0170(2) 0.89931(16) 0.0201(5) Uani 1 1 d . . . . .
H7 H 0.8995 1.0424 0.9008 0.024 Uiso 1 1 calc R . . . .
C21 C 0.79168(19) 1.37958(18) 0.53852(16) 0.0139(5) Uani 1 1 d . . . . .
H21 H 0.8047 1.4169 0.4933 0.017 Uiso 1 1 calc R . . . .
C12 C 0.6914(2) 0.7447(2) 0.62741(17) 0.0234(6) Uani 1 1 d . . . . .
H12A H 0.7188 0.7861 0.5906 0.035 Uiso 1 1 calc GR . . . .
H12B H 0.6100 0.7372 0.6158 0.035 Uiso 1 1 calc GR . . . .
H12C H 0.7031 0.6726 0.6108 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.8182(2) 0.9436(3) 0.96233(18) 0.0334(7) Uani 1 1 d . . . . .
H9A H 0.8638 0.9874 1.0257 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.8507 0.8847 0.9421 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.7396 0.9128 0.9586 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.6651(2) 1.3658(2) 0.53424(18) 0.0224(6) Uani 1 1 d . . . . .
H22A H 0.6493 1.3278 0.5769 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.6141 1.3235 0.4719 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.6523 1.4375 0.5513 0.034 Uiso 1 1 calc GR . . . .
C14 C 1.0033(2) 1.1470(2) 0.48513(18) 0.0230(6) Uani 1 1 d . . . . .
H14A H 0.9579 1.1057 0.4212 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.9844 1.1057 0.5248 0.034 Uiso 1 1 calc GR . . . .
H14C H 1.0846 1.1600 0.4929 0.034 Uiso 1 1 calc GR . . . .
C8 C 0.7825(2) 1.1204(2) 0.93764(18) 0.0337(7) Uani 1 1 d . . . . .
H8A H 0.7053 1.0980 0.9401 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.7837 1.1654 0.8974 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.8357 1.1622 0.9993 0.051 Uiso 1 1 calc GR . . . .
O1 O 0.73207(13) 1.17277(13) 0.39542(10) 0.0169(4) Uani 1 1 d . . . . .
H1 H 0.7021 1.2150 0.3727 0.025 Uiso 1 1 calc GR . . . .
O2 O 0.58681(13) 0.90788(14) 0.76307(12) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.5655 0.9643 0.7706 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.8743(2) 1.4542(2) 0.63557(17) 0.0226(6) Uani 1 1 d . . . . .
H20A H 0.8568 1.5239 0.6502 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.9533 1.4667 0.6361 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.8647 1.4189 0.6812 0.034 Uiso 1 1 calc GR . . . .
C31 C 0.53784(19) 1.35735(18) 0.03981(15) 0.0138(5) Uani 1 1 d . . . . .
H31 H 0.5613 1.4340 0.0670 0.017 Uiso 1 1 calc R . . . .
C30 C 0.54869(18) 1.29023(18) 0.09756(15) 0.0112(5) Uani 1 1 d . . . . .
C32 C 0.59635(19) 1.48228(18) 0.27437(15) 0.0136(5) Uani 1 1 d . . . . .
H32 H 0.6055 1.5288 0.2346 0.016 Uiso 1 1 calc R . . . .
C34 C 0.79053(19) 1.3779(2) 0.23919(16) 0.0178(5) Uani 1 1 d . . . . .
H34 H 0.8349 1.4081 0.3062 0.021 Uiso 1 1 calc R . . . .
C29 C 0.4694(2) 1.4577(2) 0.27170(18) 0.0227(6) Uani 1 1 d . . . . .
H29A H 0.4578 1.4122 0.3102 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.4186 1.4194 0.2086 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.4523 1.5261 0.2946 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.6791(2) 1.54852(19) 0.37387(16) 0.0210(6) Uani 1 1 d . . . . .
H33A H 0.6591 1.6155 0.3956 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.7578 1.5666 0.3737 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.6722 1.5048 0.4145 0.031 Uiso 1 1 calc GR . . . .
C28 C 0.50916(19) 1.17569(19) 0.05294(16) 0.0155(5) Uani 1 1 d . . . . .
H28 H 0.5131 1.1283 0.0888 0.019 Uiso 1 1 calc R . . . .
C36 C 0.8182(2) 1.2703(2) 0.20019(18) 0.0296(6) Uani 1 1 d . . . . .
H36A H 0.7744 1.2381 0.1347 0.044 Uiso 1 1 calc GR . . . .
H36B H 0.7978 1.2194 0.2324 0.044 Uiso 1 1 calc GR . . . .
H36C H 0.8999 1.2857 0.2089 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.8298(2) 1.4636(2) 0.19327(19) 0.0302(7) Uani 1 1 d . . . . .
H35A H 0.9108 1.4738 0.2006 0.045 Uiso 1 1 calc GR . . . .
H35B H 0.8185 1.5328 0.2226 0.045 Uiso 1 1 calc GR . . . .
H35C H 0.7847 1.4376 0.1280 0.045 Uiso 1 1 calc GR . . . .
O4 O 0.60239(14) 1.26307(13) 0.28068(11) 0.0185(4) Uani 1 1 d . . . . .
H4A H 0.5332 1.2283 0.2576 0.028 Uiso 1 1 calc GR . . . .
C37 C 0.1447(2) 0.4289(3) 0.0266(2) 0.0331(7) Uani 1 1 d . . . . .
Si1 Si 0.82032(5) 1.24149(5) 0.50366(4) 0.01074(14) Uani 1 1 d . . . . .
Si4 Si 0.63214(5) 1.35227(5) 0.22534(4) 0.01142(14) Uani 1 1 d . . . . .
Si2 Si 0.72688(5) 0.94019(5) 0.77442(4) 0.01259(14) Uani 1 1 d . . . . .
C1 C 0.78838(18) 1.15917(18) 0.58122(15) 0.0117(5) Uani 1 1 d . . . . .
C6 C 0.87008(19) 1.17898(19) 0.66894(16) 0.0140(5) Uani 1 1 d . . . . .
H6 H 0.9385 1.2365 0.6895 0.017 Uiso 1 1 calc R . . . .
C4 C 0.68587(19) 1.07363(18) 0.55502(16) 0.0142(5) Uani 1 1 d . . . . .
H4 H 0.6286 1.0587 0.4978 0.017 Uiso 1 1 calc R . . . .
C2 C 0.75081(18) 1.02946(18) 0.69934(15) 0.0114(5) Uani 1 1 d . . . . .
C5 C 0.85232(19) 1.11566(18) 0.72614(15) 0.0131(5) Uani 1 1 d . . . . .
H5 H 0.9093 1.1311 0.7836 0.016 Uiso 1 1 calc R . . . .
C3 C 0.66733(19) 1.01030(19) 0.61243(16) 0.0144(5) Uani 1 1 d . . . . .
H3 H 0.5981 0.9541 0.5927 0.017 Uiso 1 1 calc R . . . .
C1AA C 0.45658(18) 1.19794(18) -0.10137(15) 0.0109(5) Uani 1 1 d . . . . .
C2AA C 0.46417(19) 1.13110(19) -0.04385(15) 0.0146(5) Uani 1 1 d . . . . .
H2AA H 0.4384 1.0545 -0.0711 0.017 Uiso 1 1 calc R . . . .
C0AA C 0.49326(19) 1.31271(18) -0.05639(15) 0.0135(5) Uani 1 1 d . . . . .
H0AA H 0.4874 1.3601 -0.0923 0.016 Uiso 1 1 calc R . . . .
Si0A Si 0.39965(5) 1.14131(5) -0.23167(4) 0.01091(14) Uani 1 1 d . . . . .
O0AA O 0.42350(14) 1.01900(13) -0.26331(11) 0.0182(4) Uani 1 1 d . . . . .
H0AB H 0.3669 0.9760 -0.3071 0.027 Uiso 1 1 calc GR . . . .
C3AA C 0.23867(19) 1.12042(19) -0.27556(16) 0.0144(5) Uani 1 1 d . . . . .
H3AA H 0.2097 1.0790 -0.3425 0.017 Uiso 1 1 calc R . . . .
C6AA C 0.47847(19) 1.24027(18) -0.27897(15) 0.0127(5) Uani 1 1 d . . . . .
H6AA H 0.4581 1.3097 -0.2612 0.015 Uiso 1 1 calc R . . . .
C8AA C 0.4373(2) 1.1968(2) -0.38592(16) 0.0183(5) Uani 1 1 d . . . . .
H8AA H 0.4647 1.1340 -0.4057 0.028 Uiso 1 1 calc GR . . . .
H8AB H 0.4677 1.2541 -0.4091 0.028 Uiso 1 1 calc GR . . . .
H8AC H 0.3538 1.1751 -0.4100 0.028 Uiso 1 1 calc GR . . . .
C7AA C 0.61148(19) 1.2677(2) -0.23836(17) 0.0185(5) Uani 1 1 d . . . . .
H7AA H 0.6360 1.2968 -0.1715 0.028 Uiso 1 1 calc GR . . . .
H7AB H 0.6470 1.3218 -0.2622 0.028 Uiso 1 1 calc GR . . . .
H7AC H 0.6347 1.2016 -0.2560 0.028 Uiso 1 1 calc GR . . . .
C4AA C 0.2099(2) 1.2314(2) -0.26376(18) 0.0220(6) Uani 1 1 d . . . . .
H4AA H 0.2429 1.2761 -0.1992 0.033 Uiso 1 1 calc GR . . . .
H4AB H 0.1270 1.2182 -0.2841 0.033 Uiso 1 1 calc GR . . . .
H4AC H 0.2419 1.2695 -0.3007 0.033 Uiso 1 1 calc GR . . . .
C5AA C 0.1752(2) 1.0524(2) -0.22703(18) 0.0249(6) Uani 1 1 d . . . . .
H5AA H 0.1916 0.9821 -0.2364 0.037 Uiso 1 1 calc GR . . . .
H5AB H 0.0928 1.0407 -0.2530 0.037 Uiso 1 1 calc GR . . . .
H5AC H 0.2014 1.0918 -0.1613 0.037 Uiso 1 1 calc GR . . . .
H37 H 0.159(2) 0.509(3) 0.040(2) 0.043(9) Uiso 1 1 d . . . . .
Cl1 Cl 0.02041(7) 0.36227(7) -0.07256(6) 0.0464(2) Uani 1 1 d . . . . .
Cl2 Cl 0.26614(7) 0.39009(7) 0.00911(5) 0.0437(2) Uani 1 1 d . . . . .
Cl3 Cl 0.12192(9) 0.40059(10) 0.12502(6) 0.0709(3) Uani 1 1 d . . . . .


_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
C10 H10 0.9800 . ?
C10 C11 1.538(3) . ?
C10 C12 1.533(3) . ?
C10 Si2 1.871(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.537(3) . ?
C15 C14 1.530(3) . ?
C15 Si1 1.875(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C9 1.531(3) . ?
C7 C8 1.538(4) . ?
C7 Si2 1.875(2) . ?
C21 H21 0.9800 . ?
C21 C22 1.530(3) . ?
C21 C20 1.531(3) . ?
C21 Si1 1.876(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1 H1 0.8200 . ?
O1 Si1 1.6557(16) . ?
O2 H2 0.8200 . ?
O2 Si2 1.6575(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.402(3) . ?
C31 C0AA 1.381(3) . ?
C30 C28 1.398(3) . ?
C30 Si4 1.868(2) . ?
C32 H32 0.9800 . ?
C32 C29 1.534(3) . ?
C32 C33 1.534(3) . ?
C32 Si4 1.867(2) . ?
C34 H34 0.9800 . ?
C34 C36 1.527(3) . ?
C34 C35 1.535(3) . ?
C34 Si4 1.874(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C2AA 1.389(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O4 H4A 0.8200 . ?
O4 Si4 1.6502(16) . ?
C37 H37 0.98(3) . ?
C37 Cl1 1.751(3) . ?
C37 Cl2 1.752(3) . ?
C37 Cl3 1.750(3) . ?
Si1 C1 1.872(2) . ?
Si2 C2 1.880(2) . ?
C1 C6 1.400(3) . ?
C1 C4 1.398(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.392(3) . ?
C2 C5 1.393(3) . ?
C2 C3 1.402(3) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C1AA C2AA 1.395(3) . ?
C1AA C0AA 1.401(3) . ?
C1AA Si0A 1.867(2) . ?
C2AA H2AA 0.9300 . ?
C0AA H0AA 0.9300 . ?
Si0A O0AA 1.6541(16) . ?
Si0A C3AA 1.873(2) . ?
Si0A C6AA 1.874(2) . ?
O0AA H0AB 0.8200 . ?
C3AA H3AA 0.9800 . ?
C3AA C4AA 1.533(3) . ?
C3AA C5AA 1.534(3) . ?
C6AA H6AA 0.9800 . ?
C6AA C8AA 1.532(3) . ?
C6AA C7AA 1.535(3) . ?
C8AA H8AA 0.9600 . ?
C8AA H8AB 0.9600 . ?
C8AA H8AC 0.9600 . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 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
C11 C10 H10 107.3 . . ?
C11 C10 Si2 111.70(16) . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 110.1(2) . . ?
C12 C10 Si2 112.78(16) . . ?
Si2 C10 H10 107.3 . . ?
C16 C15 H15 107.2 . . ?
C16 C15 Si1 111.93(15) . . ?
C14 C15 H15 107.2 . . ?
C14 C15 C16 110.40(19) . . ?
C14 C15 Si1 112.68(16) . . ?
Si1 C15 H15 107.2 . . ?
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 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C7 H7 107.4 . . ?
C9 C7 C8 110.6(2) . . ?
C9 C7 Si2 112.70(18) . . ?
C8 C7 H7 107.4 . . ?
C8 C7 Si2 111.01(17) . . ?
Si2 C7 H7 107.4 . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C20 110.2(2) . . ?
C22 C21 Si1 111.12(16) . . ?
C20 C21 H21 107.6 . . ?
C20 C21 Si1 112.43(16) . . ?
Si1 C21 H21 107.6 . . ?
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 . . ?
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 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
Si1 O1 H1 109.5 . . ?
Si2 O2 H2 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C31 H31 119.1 . . ?
C0AA C31 H31 119.1 . . ?
C0AA C31 C30 121.8(2) . . ?
C31 C30 Si4 120.61(16) . . ?
C28 C30 C31 116.6(2) . . ?
C28 C30 Si4 122.17(16) . . ?
C29 C32 H32 107.6 . . ?
C29 C32 C33 110.5(2) . . ?
C29 C32 Si4 111.21(16) . . ?
C33 C32 H32 107.6 . . ?
C33 C32 Si4 112.23(16) . . ?
Si4 C32 H32 107.6 . . ?
C36 C34 H34 107.8 . . ?
C36 C34 C35 110.5(2) . . ?
C36 C34 Si4 111.26(17) . . ?
C35 C34 H34 107.8 . . ?
C35 C34 Si4 111.55(16) . . ?
Si4 C34 H34 107.8 . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C28 H28 119.3 . . ?
C2AA C28 C30 121.5(2) . . ?
C2AA C28 H28 119.3 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 O4 H4A 109.5 . . ?
Cl1 C37 H37 108.6(17) . . ?
Cl1 C37 Cl2 111.05(16) . . ?
Cl2 C37 H37 109.9(17) . . ?
Cl3 C37 H37 106.1(17) . . ?
Cl3 C37 Cl1 110.89(17) . . ?
Cl3 C37 Cl2 110.26(16) . . ?
C15 Si1 C21 111.23(10) . . ?
O1 Si1 C15 110.80(10) . . ?
O1 Si1 C21 107.58(9) . . ?
O1 Si1 C1 108.40(9) . . ?
C1 Si1 C15 107.73(10) . . ?
C1 Si1 C21 111.08(10) . . ?
C30 Si4 C34 107.20(10) . . ?
C32 Si4 C30 110.09(10) . . ?
C32 Si4 C34 112.13(11) . . ?
O4 Si4 C30 110.39(9) . . ?
O4 Si4 C32 110.21(10) . . ?
O4 Si4 C34 106.73(9) . . ?
C10 Si2 C7 111.34(11) . . ?
C10 Si2 C2 110.41(10) . . ?
C7 Si2 C2 109.78(10) . . ?
O2 Si2 C10 106.19(10) . . ?
O2 Si2 C7 110.86(10) . . ?
O2 Si2 C2 108.16(9) . . ?
C6 C1 Si1 120.47(16) . . ?
C4 C1 Si1 123.10(16) . . ?
C4 C1 C6 116.40(19) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 118.9 . . ?
C1 C4 H4 119.2 . . ?
C3 C4 C1 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C2 Si2 121.99(16) . . ?
C5 C2 C3 117.01(19) . . ?
C3 C2 Si2 120.99(16) . . ?
C6 C5 C2 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C2 C5 H5 119.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C2AA C1AA C0AA 116.5(2) . . ?
C2AA C1AA Si0A 123.22(17) . . ?
C0AA C1AA Si0A 120.28(16) . . ?
C28 C2AA C1AA 121.9(2) . . ?
C28 C2AA H2AA 119.0 . . ?
C1AA C2AA H2AA 119.0 . . ?
C31 C0AA C1AA 121.7(2) . . ?
C31 C0AA H0AA 119.1 . . ?
C1AA C0AA H0AA 119.1 . . ?
C1AA Si0A C3AA 110.08(10) . . ?
C1AA Si0A C6AA 108.44(10) . . ?
O0AA Si0A C1AA 108.29(9) . . ?
O0AA Si0A C3AA 107.98(9) . . ?
O0AA Si0A C6AA 110.58(9) . . ?
C3AA Si0A C6AA 111.42(10) . . ?
Si0A O0AA H0AB 109.5 . . ?
Si0A C3AA H3AA 107.9 . . ?
C4AA C3AA Si0A 111.37(15) . . ?
C4AA C3AA H3AA 107.9 . . ?
C4AA C3AA C5AA 109.95(19) . . ?
C5AA C3AA Si0A 111.74(15) . . ?
C5AA C3AA H3AA 107.9 . . ?
Si0A C6AA H6AA 107.3 . . ?
C8AA C6AA Si0A 110.86(15) . . ?
C8AA C6AA H6AA 107.3 . . ?
C8AA C6AA C7AA 110.53(18) . . ?
C7AA C6AA Si0A 113.29(15) . . ?
C7AA C6AA H6AA 107.3 . . ?
C6AA C8AA H8AA 109.5 . . ?
C6AA C8AA H8AB 109.5 . . ?
C6AA C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
C6AA C7AA H7AA 109.5 . . ?
C6AA C7AA H7AB 109.5 . . ?
C6AA C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C3AA C4AA H4AA 109.5 . . ?
C3AA C4AA H4AB 109.5 . . ?
C3AA C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C3AA C5AA H5AA 109.5 . . ?
C3AA C5AA H5AB 109.5 . . ?
C3AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 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
C10 Si2 C2 C5 -99.6(2) . . . . ?
C10 Si2 C2 C3 79.1(2) . . . . ?
C15 Si1 C1 C6 40.9(2) . . . . ?
C15 Si1 C1 C4 -136.99(19) . . . . ?
C11 C10 Si2 C7 -51.40(19) . . . . ?
C11 C10 Si2 O2 -172.16(16) . . . . ?
C11 C10 Si2 C2 70.82(18) . . . . ?
C16 C15 Si1 C21 -55.80(19) . . . . ?
C16 C15 Si1 O1 63.82(18) . . . . ?
C16 C15 Si1 C1 -177.76(16) . . . . ?
C7 Si2 C2 C5 23.5(2) . . . . ?
C7 Si2 C2 C3 -157.78(18) . . . . ?
C21 Si1 C1 C6 -81.2(2) . . . . ?
C21 Si1 C1 C4 101.0(2) . . . . ?
C12 C10 Si2 C7 -175.98(16) . . . . ?
C12 C10 Si2 O2 63.25(18) . . . . ?
C12 C10 Si2 C2 -53.77(19) . . . . ?
C9 C7 Si2 C10 -48.9(2) . . . . ?
C9 C7 Si2 O2 69.1(2) . . . . ?
C9 C7 Si2 C2 -171.44(17) . . . . ?
C22 C21 Si1 C15 -178.65(15) . . . . ?
C22 C21 Si1 O1 59.84(17) . . . . ?
C22 C21 Si1 C1 -58.65(18) . . . . ?
C14 C15 Si1 C21 179.06(16) . . . . ?
C14 C15 Si1 O1 -61.33(18) . . . . ?
C14 C15 Si1 C1 57.10(19) . . . . ?
C8 C7 Si2 C10 -173.50(17) . . . . ?
C8 C7 Si2 O2 -55.5(2) . . . . ?
C8 C7 Si2 C2 63.92(19) . . . . ?
O1 Si1 C1 C6 160.82(17) . . . . ?
O1 Si1 C1 C4 -17.0(2) . . . . ?
O2 Si2 C2 C5 144.60(18) . . . . ?
O2 Si2 C2 C3 -36.7(2) . . . . ?
C20 C21 Si1 C15 -54.63(18) . . . . ?
C20 C21 Si1 O1 -176.14(15) . . . . ?
C20 C21 Si1 C1 65.37(18) . . . . ?
C31 C30 C28 C2AA 1.6(3) . . . . ?
C31 C30 Si4 C32 42.9(2) . . . . ?
C31 C30 Si4 C34 -79.3(2) . . . . ?
C31 C30 Si4 O4 164.84(17) . . . . ?
C30 C31 C0AA C1AA 0.0(3) . . . . ?
C30 C28 C2AA C1AA 0.3(3) . . . . ?
C29 C32 Si4 C30 66.75(18) . . . . ?
C29 C32 Si4 C34 -173.99(15) . . . . ?
C29 C32 Si4 O4 -55.25(18) . . . . ?
C33 C32 Si4 C30 -168.87(15) . . . . ?
C33 C32 Si4 C34 -49.61(19) . . . . ?
C33 C32 Si4 O4 69.13(18) . . . . ?
C28 C30 Si4 C32 -146.46(18) . . . . ?
C28 C30 Si4 C34 91.3(2) . . . . ?
C28 C30 Si4 O4 -24.6(2) . . . . ?
C36 C34 Si4 C30 -60.05(18) . . . . ?
C36 C34 Si4 C32 179.01(16) . . . . ?
C36 C34 Si4 O4 58.24(18) . . . . ?
C35 C34 Si4 C30 63.8(2) . . . . ?
C35 C34 Si4 C32 -57.1(2) . . . . ?
C35 C34 Si4 O4 -177.91(17) . . . . ?
Si1 C1 C6 C5 -176.35(17) . . . . ?
Si1 C1 C4 C3 176.70(17) . . . . ?
Si4 C30 C28 C2AA -169.39(17) . . . . ?
Si2 C2 C5 C6 178.29(17) . . . . ?
Si2 C2 C3 C4 -177.90(17) . . . . ?
C1 C6 C5 C2 -0.8(3) . . . . ?
C1 C4 C3 C2 0.0(4) . . . . ?
C6 C1 C4 C3 -1.2(3) . . . . ?
C4 C1 C6 C5 1.7(3) . . . . ?
C5 C2 C3 C4 0.9(3) . . . . ?
C3 C2 C5 C6 -0.5(3) . . . . ?
C1AA Si0A C3AA C4AA 71.51(18) . . . . ?
C1AA Si0A C3AA C5AA -51.89(19) . . . . ?
C1AA Si0A C6AA C8AA 178.70(15) . . . . ?
C1AA Si0A C6AA C7AA 53.78(18) . . . . ?
C2AA C1AA C0AA C31 1.9(3) . . . . ?
C2AA C1AA Si0A O0AA -27.5(2) . . . . ?
C2AA C1AA Si0A C3AA 90.3(2) . . . . ?
C2AA C1AA Si0A C6AA -147.58(18) . . . . ?
C0AA C31 C30 C28 -1.7(3) . . . . ?
C0AA C31 C30 Si4 169.42(17) . . . . ?
C0AA C1AA C2AA C28 -2.0(3) . . . . ?
C0AA C1AA Si0A O0AA 153.13(17) . . . . ?
C0AA C1AA Si0A C3AA -89.03(19) . . . . ?
C0AA C1AA Si0A C6AA 33.1(2) . . . . ?
Si0A C1AA C2AA C28 178.66(17) . . . . ?
Si0A C1AA C0AA C31 -178.76(17) . . . . ?
O0AA Si0A C3AA C4AA -170.46(15) . . . . ?
O0AA Si0A C3AA C5AA 66.14(19) . . . . ?
O0AA Si0A C6AA C8AA 60.11(17) . . . . ?
O0AA Si0A C6AA C7AA -64.82(18) . . . . ?
C3AA Si0A C6AA C8AA -60.00(18) . . . . ?
C3AA Si0A C6AA C7AA 175.08(16) . . . . ?
C6AA Si0A C3AA C4AA -48.83(19) . . . . ?
C6AA Si0A C3AA C5AA -172.23(16) . . . . ?

_shelx_SHELXL_version_number     2014/7

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

data_ck16_0m
_database_code_depnum_ccdc_archive 'CCDC 1527344'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H108 Ga4 N4 Si4'
_chemical_formula_sum            'C52 H108 Ga4 N4 Si4'
_chemical_formula_weight         1180.66
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.6181(6)
_cell_length_b                   18.9494(8)
_cell_length_c                   19.7553(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6221.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0726 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.9173.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.307
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            153166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.990
_diffrn_reflns_theta_min         2.325
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                20208
_reflns_number_total             23303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Flack x determined using 8380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0059(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         23303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.1560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41)=Sof(H41A)=Sof(H41B)=1-FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N3(H3), N4(H4), N2(H2), N1(H1), C28(H28), C14(H14), C16(H16), C34(H34),
 C22(H22), C19(H19), C25(H25), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C51(H51A,H51B), C4AA(H4AA,H4AB), C39(H39A,H39B), C37(H37A,
 H37B), C45(H45A,H45B), C49(H49A,H49B), C43(H43A,H43B), C41(H41A,H41B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C9(H9), C3(H3A), C11(H11), C6(H6), C8(H8), C5(H5), C12(H12)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C35(H35A,H35B,
 H35C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C29(H29A,H29B,H29C), C13(H13A,
 H13B,H13C), C5AA(H5AA,H5AB,H5AC), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C),
 C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C30(H30A,H30B,
 H30C), C20(H20A,H20B,H20C), C46(H46A,H46B,H46C), C23(H23A,H23B,H23C), C26(H26A,
 H26B,H26C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C38(H38A,H38B,H38C),
 C50(H50A,H50B,H50C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ga1 Ga 0.29595(2) 0.59444(2) 0.57263(2) 0.01537(6) Uani 1 1 d . . . . .
Ga4 Ga 0.57300(2) 0.38395(2) 0.34382(2) 0.01730(6) Uani 1 1 d . . . . .
Ga2 Ga 0.43749(2) 0.65535(2) 0.64266(2) 0.01716(6) Uani 1 1 d . . . . .
Ga3 Ga 0.71234(2) 0.44307(2) 0.41773(2) 0.01742(6) Uani 1 1 d . . . . .
Si3 Si 0.63117(4) 0.54679(4) 0.29188(3) 0.01338(13) Uani 1 1 d . . . . .
Si4 Si 0.38849(4) 0.72923(4) 0.48960(3) 0.01278(12) Uani 1 1 d . . . . .
Si2 Si 0.61956(5) 0.30374(4) 0.49280(4) 0.01629(14) Uani 1 1 d . . . . .
Si1 Si 0.38006(5) 0.49054(5) 0.69295(4) 0.01970(15) Uani 1 1 d . . . . .
N3 N 0.65330(13) 0.46432(11) 0.32874(11) 0.0154(4) Uani 1 1 d . . . . .
H3 H 0.6906 0.4432 0.2945 0.018 Uiso 1 1 calc R . . . .
N4 N 0.36315(13) 0.68411(12) 0.56475(11) 0.0149(4) Uani 1 1 d . . . . .
H4 H 0.3275 0.7193 0.5875 0.018 Uiso 1 1 calc R . . . .
N2 N 0.64749(14) 0.35136(11) 0.41974(11) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.6840 0.3175 0.3959 0.021 Uiso 1 1 calc R . . . .
C2 C 0.53042(15) 0.44014(14) 0.63997(13) 0.0170(5) Uani 1 1 d . . . . .
H2A H 0.5539 0.4696 0.6735 0.020 Uiso 1 1 calc R . . . .
C47 C 0.31114(17) 0.52561(15) 0.49816(14) 0.0205(5) Uani 1 1 d . . . . .
H47A H 0.3227 0.5514 0.4557 0.025 Uiso 1 1 calc R . . . .
H47B H 0.3582 0.4954 0.5085 0.025 Uiso 1 1 calc R . . . .
C9 C 0.48270(14) 0.60650(13) 0.45226(12) 0.0131(4) Uani 1 1 d . . . . .
H9 H 0.4670 0.5866 0.4944 0.016 Uiso 1 1 calc R . . . .
C3 C 0.58038(15) 0.40086(14) 0.59829(13) 0.0166(5) Uani 1 1 d . . . . .
H3A H 0.6370 0.4040 0.6043 0.020 Uiso 1 1 calc R . . . .
N1 N 0.35824(14) 0.57462(13) 0.65982(11) 0.0182(4) Uani 1 1 d . . . . .
H1 H 0.3221 0.5950 0.6952 0.022 Uiso 1 1 calc R . . . .
C10 C 0.45486(15) 0.67373(13) 0.43472(12) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.44635(15) 0.43783(14) 0.63428(12) 0.0165(5) Uani 1 1 d . . . . .
C11 C 0.47827(18) 0.70000(15) 0.37123(14) 0.0203(5) Uani 1 1 d . . . . .
H11 H 0.4591 0.7448 0.3569 0.024 Uiso 1 1 calc R . . . .
C28 C 0.71453(17) 0.28800(15) 0.54335(14) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.7367 0.3361 0.5528 0.025 Uiso 1 1 calc R . . . .
C4 C 0.54986(15) 0.35662(14) 0.54761(13) 0.0155(5) Uani 1 1 d . . . . .
C6 C 0.41563(15) 0.39272(15) 0.58448(13) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.3590 0.3889 0.5793 0.023 Uiso 1 1 calc R . . . .
C7 C 0.55769(15) 0.59482(13) 0.34699(12) 0.0140(4) Uani 1 1 d . . . . .
C18 C 0.23609(17) 0.79595(17) 0.48322(16) 0.0246(6) Uani 1 1 d . . . . .
H18A H 0.2161 0.7674 0.5210 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.1907 0.8110 0.4550 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.2640 0.8376 0.5009 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.53273(14) 0.56814(13) 0.40952(12) 0.0123(4) Uani 1 1 d . . . . .
H8 H 0.5504 0.5226 0.4232 0.015 Uiso 1 1 calc R . . . .
C14 C 0.44122(16) 0.81484(14) 0.51236(14) 0.0188(5) Uani 1 1 d . . . . .
H14 H 0.4073 0.8387 0.5473 0.023 Uiso 1 1 calc R . . . .
C51 C 0.54466(15) 0.62159(16) 0.61346(14) 0.0198(5) Uani 1 1 d . . . . .
H51A H 0.5398 0.5717 0.5991 0.024 Uiso 1 1 calc R . . . .
H51B H 0.5618 0.6494 0.5735 0.024 Uiso 1 1 calc R . . . .
C5 C 0.46590(16) 0.35314(16) 0.54216(13) 0.0197(5) Uani 1 1 d . . . . .
H5 H 0.4425 0.3232 0.5090 0.024 Uiso 1 1 calc R . . . .
C17 C 0.25097(17) 0.68882(16) 0.40923(14) 0.0223(6) Uani 1 1 d . . . . .
H17A H 0.2886 0.6623 0.3808 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.2059 0.7055 0.3815 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.2306 0.6581 0.4453 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.44974(19) 0.86696(16) 0.45279(17) 0.0277(6) Uani 1 1 d . . . . .
H15A H 0.4892 0.8487 0.4204 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.4679 0.9128 0.4699 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.3976 0.8725 0.4303 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.29440(16) 0.75212(14) 0.44066(13) 0.0170(5) Uani 1 1 d . . . . .
H16 H 0.3117 0.7829 0.4022 0.020 Uiso 1 1 calc R . . . .
C4AA C 0.69132(17) 0.50870(15) 0.49371(14) 0.0211(5) Uani 1 1 d . . . . .
H4AA H 0.6834 0.5569 0.4757 0.025 Uiso 1 1 calc R . . . .
H4AB H 0.6412 0.4944 0.5171 0.025 Uiso 1 1 calc R . . . .
C34 C 0.59187(17) 0.53218(16) 0.20279(13) 0.0207(5) Uani 1 1 d . . . . .
H34 H 0.6278 0.4961 0.1815 0.025 Uiso 1 1 calc R . . . .
C22 C 0.4373(2) 0.50442(19) 0.77437(14) 0.0304(7) Uani 1 1 d . . . . .
H22 H 0.4889 0.5278 0.7612 0.036 Uiso 1 1 calc R . . . .
C12 C 0.52902(17) 0.66173(15) 0.32881(13) 0.0201(5) Uani 1 1 d . . . . .
H12 H 0.5446 0.6814 0.2866 0.024 Uiso 1 1 calc R . . . .
C35 C 0.5956(2) 0.59772(19) 0.15742(15) 0.0313(7) Uani 1 1 d . . . . .
H35A H 0.5629 0.6354 0.1773 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.5749 0.5860 0.1124 0.047 Uiso 1 1 calc GR . . . .
H35C H 0.6516 0.6137 0.1536 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.2372(2) 0.47903(19) 0.48786(18) 0.0341(7) Uani 1 1 d . . . . .
H48A H 0.2469 0.4464 0.4503 0.051 Uiso 1 1 calc GR . . . .
H48B H 0.1905 0.5087 0.4774 0.051 Uiso 1 1 calc GR . . . .
H48C H 0.2267 0.4521 0.5293 0.051 Uiso 1 1 calc GR . . . .
C39 C 0.46268(17) 0.41083(16) 0.37075(15) 0.0229(6) Uani 1 1 d . . . . .
H39A H 0.4608 0.4177 0.4204 0.027 Uiso 1 1 calc R . . . .
H39B H 0.4483 0.4562 0.3490 0.027 Uiso 1 1 calc R . . . .
C52 C 0.61017(19) 0.6268(2) 0.66771(18) 0.0345(8) Uani 1 1 d . . . . .
H52A H 0.6604 0.6069 0.6501 0.052 Uiso 1 1 calc GR . . . .
H52B H 0.5934 0.6003 0.7080 0.052 Uiso 1 1 calc GR . . . .
H52C H 0.6186 0.6764 0.6798 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.28207(19) 0.44209(19) 0.70236(18) 0.0327(7) Uani 1 1 d . . . . .
H19 H 0.2563 0.4429 0.6566 0.039 Uiso 1 1 calc R . . . .
C25 C 0.5652(2) 0.22162(15) 0.46388(15) 0.0259(6) Uani 1 1 d . . . . .
H25 H 0.5157 0.2381 0.4399 0.031 Uiso 1 1 calc R . . . .
C29 C 0.7029(2) 0.25381(19) 0.61303(16) 0.0301(7) Uani 1 1 d . . . . .
H29A H 0.6605 0.2789 0.6377 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.7533 0.2564 0.6386 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.6874 0.2043 0.6072 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.72472(17) 0.60205(16) 0.28478(14) 0.0210(5) Uani 1 1 d . . . . .
H31 H 0.7092 0.6462 0.2603 0.025 Uiso 1 1 calc R . . . .
C13 C 0.52438(18) 0.80291(17) 0.54437(17) 0.0258(6) Uani 1 1 d . . . . .
H13A H 0.5182 0.7767 0.5868 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.5497 0.8486 0.5536 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.5582 0.7758 0.5131 0.039 Uiso 1 1 calc GR . . . .
C37 C 0.5871(2) 0.31692(17) 0.26774(16) 0.0337(8) Uani 1 1 d . . . . .
H37A H 0.5650 0.2706 0.2815 0.040 Uiso 1 1 calc R . . . .
H37B H 0.5549 0.3339 0.2289 0.040 Uiso 1 1 calc R . . . .
C5AA C 0.7609(2) 0.50924(19) 0.54447(17) 0.0298(7) Uani 1 1 d . . . . .
H5AA H 0.8109 0.5220 0.5211 0.045 Uiso 1 1 calc GR . . . .
H5AB H 0.7666 0.4623 0.5647 0.045 Uiso 1 1 calc GR . . . .
H5AC H 0.7498 0.5438 0.5801 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.3954(3) 0.5557(3) 0.82414(18) 0.0562(13) Uani 1 1 d . . . . .
H24A H 0.3865 0.6012 0.8017 0.084 Uiso 1 1 calc GR . . . .
H24B H 0.4296 0.5626 0.8640 0.084 Uiso 1 1 calc GR . . . .
H24C H 0.3436 0.5358 0.8382 0.084 Uiso 1 1 calc GR . . . .
C32 C 0.75790(19) 0.62448(18) 0.35311(17) 0.0289(6) Uani 1 1 d . . . . .
H32A H 0.7154 0.6477 0.3793 0.043 Uiso 1 1 calc GR . . . .
H32B H 0.8027 0.6574 0.3464 0.043 Uiso 1 1 calc GR . . . .
H32C H 0.7771 0.5828 0.3777 0.043 Uiso 1 1 calc GR . . . .
C45 C 0.18513(17) 0.61967(19) 0.60092(16) 0.0278(7) Uani 1 1 d . . . . .
H45A H 0.1561 0.6380 0.5608 0.033 Uiso 1 1 calc R . . . .
H45B H 0.1574 0.5760 0.6155 0.033 Uiso 1 1 calc R . . . .
C40 C 0.4012(2) 0.3546(2) 0.35038(19) 0.0378(8) Uani 1 1 d . . . . .
H40A H 0.4010 0.3494 0.3010 0.057 Uiso 1 1 calc GR . . . .
H40B H 0.3475 0.3688 0.3658 0.057 Uiso 1 1 calc GR . . . .
H40C H 0.4157 0.3094 0.3713 0.057 Uiso 1 1 calc GR . . . .
C36 C 0.5068(2) 0.5013(2) 0.20145(16) 0.0321(7) Uani 1 1 d . . . . .
H36A H 0.5049 0.4589 0.2298 0.048 Uiso 1 1 calc GR . . . .
H36B H 0.4924 0.4889 0.1548 0.048 Uiso 1 1 calc GR . . . .
H36C H 0.4686 0.5362 0.2189 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.7907(2) 0.5664(2) 0.24244(18) 0.0342(8) Uani 1 1 d . . . . .
H33A H 0.8089 0.5234 0.2654 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.8362 0.5988 0.2371 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.7692 0.5542 0.1978 0.051 Uiso 1 1 calc GR . . . .
C30 C 0.7817(2) 0.2490(2) 0.50485(18) 0.0365(8) Uani 1 1 d . . . . .
H30A H 0.7664 0.1995 0.4986 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.8318 0.2514 0.5309 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.7897 0.2712 0.4606 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.2903(3) 0.3636(2) 0.7215(2) 0.0443(9) Uani 1 1 d . . . . .
H20A H 0.3275 0.3404 0.6900 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.2375 0.3408 0.7188 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.3112 0.3596 0.7677 0.066 Uiso 1 1 calc GR . . . .
C46 C 0.1776(2) 0.6741(2) 0.65789(19) 0.0394(9) Uani 1 1 d . . . . .
H46A H 0.2013 0.7189 0.6432 0.059 Uiso 1 1 calc GR . . . .
H46B H 0.2061 0.6570 0.6981 0.059 Uiso 1 1 calc GR . . . .
H46C H 0.1207 0.6813 0.6688 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.4615(3) 0.4353(3) 0.8104(2) 0.0537(12) Uani 1 1 d . . . . .
H23A H 0.4133 0.4121 0.8283 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.4983 0.4461 0.8478 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.4883 0.4039 0.7781 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.6136(3) 0.17808(18) 0.41189(19) 0.0375(8) Uani 1 1 d . . . . .
H26A H 0.6283 0.2082 0.3735 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.5808 0.1385 0.3959 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.6626 0.1599 0.4333 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.2219(2) 0.4778(3) 0.7506(2) 0.0547(13) Uani 1 1 d . . . . .
H21A H 0.2403 0.4721 0.7974 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.1688 0.4560 0.7454 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.2182 0.5282 0.7398 0.082 Uiso 1 1 calc GR . . . .
C27 C 0.5365(3) 0.1744(2) 0.52164(19) 0.0453(10) Uani 1 1 d . . . . .
H27A H 0.5832 0.1541 0.5449 0.068 Uiso 1 1 calc GR . . . .
H27B H 0.5030 0.1363 0.5034 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.5050 0.2024 0.5538 0.068 Uiso 1 1 calc GR . . . .
C49 C 0.42120(19) 0.73117(19) 0.71176(16) 0.0292(7) Uani 1 1 d . . . . .
H49A H 0.4153 0.7764 0.6873 0.035 Uiso 1 1 calc R . . . .
H49B H 0.3693 0.7218 0.7347 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6731(3) 0.3064(2) 0.24435(18) 0.0465(11) Uani 1 1 d . . . . .
H38A H 0.6755 0.2664 0.2129 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.7075 0.2967 0.2836 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.6920 0.3492 0.2215 0.070 Uiso 1 1 calc GR . . . .
C50 C 0.4842(2) 0.7416(2) 0.7659(2) 0.0448(10) Uani 1 1 d . . . . .
H50A H 0.5364 0.7509 0.7446 0.067 Uiso 1 1 calc GR . . . .
H50B H 0.4879 0.6989 0.7937 0.067 Uiso 1 1 calc GR . . . .
H50C H 0.4691 0.7817 0.7945 0.067 Uiso 1 1 calc GR . . . .
C44 C 0.8504(3) 0.3746(3) 0.3491(3) 0.0358(16) Uani 0.622(9) 1 d . . P A 1
H44A H 0.8236 0.3290 0.3559 0.054 Uiso 0.622(9) 1 calc GR . P A 1
H44B H 0.9088 0.3678 0.3494 0.054 Uiso 0.622(9) 1 calc GR . P A 1
H44C H 0.8339 0.3945 0.3055 0.054 Uiso 0.622(9) 1 calc GR . P A 1
C43 C 0.8267(5) 0.4247(4) 0.4056(4) 0.0245(14) Uani 0.622(9) 1 d . . P A 1
H43A H 0.8540 0.4704 0.3975 0.029 Uiso 0.622(9) 1 calc R . P A 1
H43B H 0.8481 0.4055 0.4486 0.029 Uiso 0.622(9) 1 calc R . P A 1
C42 C 0.8927(6) 0.4565(7) 0.3859(7) 0.056(4) Uani 0.378(9) 1 d . . P A 2
H42A H 0.9020 0.4746 0.3401 0.084 Uiso 0.378(9) 1 calc GR . P A 2
H42B H 0.9413 0.4326 0.4021 0.084 Uiso 0.378(9) 1 calc GR . P A 2
H42C H 0.8798 0.4959 0.4163 0.084 Uiso 0.378(9) 1 calc GR . P A 2
C41 C 0.8242(9) 0.4055(7) 0.3849(8) 0.035(3) Uani 0.378(9) 1 d . . P A 2
H41A H 0.8389 0.3646 0.4134 0.041 Uiso 0.378(9) 1 calc R . P A 2
H41B H 0.8179 0.3881 0.3380 0.041 Uiso 0.378(9) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Ga2 2.9628(4) . ?
Ga1 N4 2.039(2) . ?
Ga1 C47 1.982(3) . ?
Ga1 N1 2.044(2) . ?
Ga1 C45 1.983(3) . ?
Ga4 Ga3 2.9578(4) . ?
Ga4 N3 2.047(2) . ?
Ga4 N2 2.040(2) . ?
Ga4 C39 1.976(3) . ?
Ga4 C37 1.982(3) . ?
Ga2 N4 2.047(2) . ?
Ga2 N1 2.047(2) . ?
Ga2 C51 1.978(3) . ?
Ga2 C49 2.000(3) . ?
Ga3 N3 2.053(2) . ?
Ga3 N2 2.045(2) . ?
Ga3 C4AA 1.980(3) . ?
Ga3 C43 1.948(8) . ?
Ga3 C41 2.093(14) . ?
Si3 N3 1.763(2) . ?
Si3 C7 1.872(2) . ?
Si3 C34 1.898(3) . ?
Si3 C31 1.880(3) . ?
Si4 N4 1.764(2) . ?
Si4 C10 1.870(2) . ?
Si4 C14 1.898(3) . ?
Si4 C16 1.889(3) . ?
Si2 N2 1.764(2) . ?
Si2 C28 1.891(3) . ?
Si2 C4 1.876(3) . ?
Si2 C25 1.888(3) . ?
Si1 N1 1.760(2) . ?
Si1 C1 1.885(3) . ?
Si1 C22 1.887(3) . ?
Si1 C19 1.879(3) . ?
N3 H3 1.0000 . ?
N4 H4 1.0000 . ?
N2 H2 1.0000 . ?
C2 H2A 0.9500 . ?
C2 C3 1.386(4) . ?
C2 C1 1.402(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.526(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(3) . ?
C9 C8 1.390(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.401(4) . ?
N1 H1 1.0000 . ?
C10 C11 1.404(4) . ?
C1 C6 1.400(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.534(4) . ?
C28 C30 1.540(4) . ?
C4 C5 1.401(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.400(4) . ?
C7 C8 1.398(3) . ?
C7 C12 1.401(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.528(4) . ?
C8 H8 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.543(4) . ?
C14 C13 1.536(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.531(4) . ?
C5 H5 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.531(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C4AA C5AA 1.530(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.533(4) . ?
C34 C36 1.531(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.547(5) . ?
C22 C23 1.545(5) . ?
C12 H12 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.541(5) . ?
C19 C21 1.539(5) . ?
C25 H25 1.0000 . ?
C25 C26 1.544(5) . ?
C25 C27 1.527(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.519(4) . ?
C31 C33 1.536(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(6) . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.532(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.509(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.517(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.494(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ga1 Ga2 43.64(6) . . ?
N4 Ga1 N1 86.56(9) . . ?
C47 Ga1 Ga2 120.12(8) . . ?
C47 Ga1 N4 114.95(10) . . ?
C47 Ga1 N1 116.11(10) . . ?
C47 Ga1 C45 119.08(13) . . ?
N1 Ga1 Ga2 43.63(7) . . ?
C45 Ga1 Ga2 120.78(11) . . ?
C45 Ga1 N4 109.22(12) . . ?
C45 Ga1 N1 106.09(11) . . ?
N3 Ga4 Ga3 43.91(6) . . ?
N2 Ga4 Ga3 43.69(6) . . ?
N2 Ga4 N3 86.37(9) . . ?
C39 Ga4 Ga3 119.73(9) . . ?
C39 Ga4 N3 116.90(11) . . ?
C39 Ga4 N2 116.30(10) . . ?
C39 Ga4 C37 118.63(14) . . ?
C37 Ga4 Ga3 121.64(12) . . ?
C37 Ga4 N3 106.82(13) . . ?
C37 Ga4 N2 106.96(12) . . ?
N4 Ga2 Ga1 43.42(6) . . ?
N1 Ga2 Ga1 43.57(6) . . ?
N1 Ga2 N4 86.29(9) . . ?
C51 Ga2 Ga1 116.91(8) . . ?
C51 Ga2 N4 114.21(10) . . ?
C51 Ga2 N1 112.70(11) . . ?
C51 Ga2 C49 123.57(12) . . ?
C49 Ga2 Ga1 119.41(9) . . ?
C49 Ga2 N4 103.90(11) . . ?
C49 Ga2 N1 109.67(12) . . ?
N3 Ga3 Ga4 43.74(6) . . ?
N3 Ga3 C41 103.0(5) . . ?
N2 Ga3 Ga4 43.56(6) . . ?
N2 Ga3 N3 86.07(9) . . ?
N2 Ga3 C41 100.7(4) . . ?
C4AA Ga3 Ga4 118.29(8) . . ?
C4AA Ga3 N3 116.21(10) . . ?
C4AA Ga3 N2 115.21(10) . . ?
C4AA Ga3 C41 127.2(4) . . ?
C43 Ga3 Ga4 129.5(2) . . ?
C43 Ga3 N3 113.3(2) . . ?
C43 Ga3 N2 111.4(3) . . ?
C43 Ga3 C4AA 112.2(2) . . ?
C41 Ga3 Ga4 114.4(4) . . ?
N3 Si3 C7 109.07(11) . . ?
N3 Si3 C34 109.00(12) . . ?
N3 Si3 C31 110.62(13) . . ?
C7 Si3 C34 112.69(12) . . ?
C7 Si3 C31 108.18(12) . . ?
C31 Si3 C34 107.26(13) . . ?
N4 Si4 C10 110.86(11) . . ?
N4 Si4 C14 108.97(12) . . ?
N4 Si4 C16 110.15(11) . . ?
C10 Si4 C14 110.22(12) . . ?
C10 Si4 C16 108.70(11) . . ?
C16 Si4 C14 107.90(12) . . ?
N2 Si2 C28 107.05(12) . . ?
N2 Si2 C4 111.20(11) . . ?
N2 Si2 C25 107.45(12) . . ?
C4 Si2 C28 107.14(12) . . ?
C4 Si2 C25 108.64(14) . . ?
C25 Si2 C28 115.40(14) . . ?
N1 Si1 C1 111.80(11) . . ?
N1 Si1 C22 107.13(14) . . ?
N1 Si1 C19 107.49(13) . . ?
C1 Si1 C22 107.67(13) . . ?
C19 Si1 C1 107.96(15) . . ?
C19 Si1 C22 114.87(16) . . ?
Ga4 N3 Ga3 92.35(9) . . ?
Ga4 N3 H3 101.8 . . ?
Ga3 N3 H3 101.8 . . ?
Si3 N3 Ga4 125.72(12) . . ?
Si3 N3 Ga3 128.84(12) . . ?
Si3 N3 H3 101.8 . . ?
Ga1 N4 Ga2 92.94(9) . . ?
Ga1 N4 H4 101.4 . . ?
Ga2 N4 H4 101.4 . . ?
Si4 N4 Ga1 126.78(12) . . ?
Si4 N4 Ga2 128.14(12) . . ?
Si4 N4 H4 101.4 . . ?
Ga4 N2 Ga3 92.76(9) . . ?
Ga4 N2 H2 102.5 . . ?
Ga3 N2 H2 102.5 . . ?
Si2 N2 Ga4 126.62(13) . . ?
Si2 N2 Ga3 126.09(12) . . ?
Si2 N2 H2 102.5 . . ?
C3 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(3) . . ?
C1 C2 H2A 118.9 . . ?
Ga1 C47 H47A 109.2 . . ?
Ga1 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 Ga1 112.1(2) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(2) . . ?
C2 C3 H3A 119.0 . . ?
C2 C3 C4 121.9(2) . . ?
C4 C3 H3A 119.0 . . ?
Ga1 N1 Ga2 92.80(9) . . ?
Ga1 N1 H1 102.3 . . ?
Ga2 N1 H1 102.3 . . ?
Si1 N1 Ga1 125.72(13) . . ?
Si1 N1 Ga2 127.27(12) . . ?
Si1 N1 H1 102.3 . . ?
C9 C10 Si4 124.30(18) . . ?
C9 C10 C11 116.9(2) . . ?
C11 C10 Si4 118.80(19) . . ?
C2 C1 Si1 121.1(2) . . ?
C6 C1 Si1 122.85(19) . . ?
C6 C1 C2 116.0(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
Si2 C28 H28 105.2 . . ?
C29 C28 Si2 115.8(2) . . ?
C29 C28 H28 105.2 . . ?
C29 C28 C30 109.4(2) . . ?
C30 C28 Si2 114.8(2) . . ?
C30 C28 H28 105.2 . . ?
C3 C4 Si2 120.57(19) . . ?
C3 C4 C5 116.3(2) . . ?
C5 C4 Si2 123.1(2) . . ?
C1 C6 H6 119.0 . . ?
C1 C6 C5 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 Si3 122.12(19) . . ?
C8 C7 C12 116.9(2) . . ?
C12 C7 Si3 120.83(18) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
Si4 C14 H14 106.8 . . ?
C15 C14 Si4 114.1(2) . . ?
C15 C14 H14 106.8 . . ?
C13 C14 Si4 112.77(19) . . ?
C13 C14 H14 106.8 . . ?
C13 C14 C15 109.0(2) . . ?
Ga2 C51 H51A 108.6 . . ?
Ga2 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 Ga2 114.6(2) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16 106.5 . . ?
C18 C16 Si4 111.59(19) . . ?
C18 C16 C17 110.5(2) . . ?
C18 C16 H16 106.5 . . ?
C17 C16 Si4 114.70(18) . . ?
C17 C16 H16 106.5 . . ?
Ga3 C4AA H4AA 109.3 . . ?
Ga3 C4AA H4AB 109.3 . . ?
H4AA C4AA H4AB 108.0 . . ?
C5AA C4AA Ga3 111.6(2) . . ?
C5AA C4AA H4AA 109.3 . . ?
C5AA C4AA H4AB 109.3 . . ?
Si3 C34 H34 106.5 . . ?
C35 C34 Si3 114.2(2) . . ?
C35 C34 H34 106.5 . . ?
C36 C34 Si3 112.9(2) . . ?
C36 C34 H34 106.5 . . ?
C36 C34 C35 109.7(3) . . ?
Si1 C22 H22 105.8 . . ?
C24 C22 Si1 113.7(3) . . ?
C24 C22 H22 105.8 . . ?
C23 C22 Si1 114.0(3) . . ?
C23 C22 H22 105.8 . . ?
C23 C22 C24 110.9(3) . . ?
C11 C12 C7 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Ga4 C39 H39A 109.3 . . ?
Ga4 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 Ga4 111.6(2) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
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 . . ?
Si1 C19 H19 105.9 . . ?
C20 C19 Si1 114.8(2) . . ?
C20 C19 H19 105.9 . . ?
C21 C19 Si1 114.2(3) . . ?
C21 C19 H19 105.9 . . ?
C21 C19 C20 109.3(3) . . ?
Si2 C25 H25 106.3 . . ?
C26 C25 Si2 113.1(2) . . ?
C26 C25 H25 106.3 . . ?
C27 C25 Si2 114.0(2) . . ?
C27 C25 H25 106.3 . . ?
C27 C25 C26 110.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C31 H31 106.8 . . ?
C32 C31 Si3 112.95(19) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C33 110.4(3) . . ?
C33 C31 Si3 112.7(2) . . ?
C33 C31 H31 106.8 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Ga4 C37 H37A 108.5 . . ?
Ga4 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 Ga4 115.3(2) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C4AA C5AA H5AA 109.5 . . ?
C4AA C5AA H5AB 109.5 . . ?
C4AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Ga1 C45 H45A 108.2 . . ?
Ga1 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 Ga1 116.4(2) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Ga2 C49 H49A 107.6 . . ?
Ga2 C49 H49B 107.6 . . ?
H49A C49 H49B 107.0 . . ?
C50 C49 Ga2 118.9(2) . . ?
C50 C49 H49A 107.6 . . ?
C50 C49 H49B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
Ga3 C43 H43A 108.0 . . ?
Ga3 C43 H43B 108.0 . . ?
C44 C43 Ga3 117.1(5) . . ?
C44 C43 H43A 108.0 . . ?
C44 C43 H43B 108.0 . . ?
H43A C43 H43B 107.3 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
Ga3 C41 H41A 108.1 . . ?
Ga3 C41 H41B 108.1 . . ?
C42 C41 Ga3 117.0(9) . . ?
C42 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?

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
Si3 C7 C8 C9 175.27(19) . . . . ?
Si3 C7 C12 C11 -176.0(2) . . . . ?
Si4 C10 C11 C12 178.6(2) . . . . ?
Si2 C4 C5 C6 179.2(2) . . . . ?
Si1 C1 C6 C5 -178.9(2) . . . . ?
N3 Si3 C7 C8 4.8(2) . . . . ?
N3 Si3 C7 C12 -179.1(2) . . . . ?
N3 Si3 C34 C35 -161.5(2) . . . . ?
N3 Si3 C34 C36 72.2(2) . . . . ?
N3 Si3 C31 C32 -67.3(2) . . . . ?
N3 Si3 C31 C33 58.6(3) . . . . ?
N4 Si4 C10 C9 -2.0(3) . . . . ?
N4 Si4 C10 C11 177.2(2) . . . . ?
N4 Si4 C14 C15 -167.05(19) . . . . ?
N4 Si4 C14 C13 67.8(2) . . . . ?
N4 Si4 C16 C18 56.8(2) . . . . ?
N4 Si4 C16 C17 -69.8(2) . . . . ?
N2 Si2 C28 C29 173.9(2) . . . . ?
N2 Si2 C28 C30 -57.0(3) . . . . ?
N2 Si2 C4 C3 -90.0(2) . . . . ?
N2 Si2 C4 C5 91.9(2) . . . . ?
N2 Si2 C25 C26 53.2(3) . . . . ?
N2 Si2 C25 C27 -179.8(3) . . . . ?
C2 C3 C4 Si2 -179.5(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C3 C2 C1 Si1 178.8(2) . . . . ?
C3 C2 C1 C6 0.8(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
N1 Si1 C1 C2 91.1(2) . . . . ?
N1 Si1 C1 C6 -91.1(2) . . . . ?
N1 Si1 C22 C24 51.6(3) . . . . ?
N1 Si1 C22 C23 -179.9(3) . . . . ?
N1 Si1 C19 C20 171.9(3) . . . . ?
N1 Si1 C19 C21 -60.7(3) . . . . ?
C10 Si4 N4 Ga1 -65.15(17) . . . . ?
C10 Si4 N4 Ga2 66.79(17) . . . . ?
C10 Si4 C14 C15 71.1(2) . . . . ?
C10 Si4 C14 C13 -54.0(2) . . . . ?
C10 Si4 C16 C18 178.5(2) . . . . ?
C10 Si4 C16 C17 51.9(2) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C10 C11 C12 C7 1.3(5) . . . . ?
C1 Si1 N1 Ga1 63.05(18) . . . . ?
C1 Si1 N1 Ga2 -65.47(18) . . . . ?
C1 Si1 C22 C24 172.0(3) . . . . ?
C1 Si1 C22 C23 -59.5(3) . . . . ?
C1 Si1 C19 C20 51.1(3) . . . . ?
C1 Si1 C19 C21 178.5(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C28 Si2 N2 Ga4 179.26(14) . . . . ?
C28 Si2 N2 Ga3 -52.71(18) . . . . ?
C28 Si2 C4 C3 26.7(2) . . . . ?
C28 Si2 C4 C5 -151.4(2) . . . . ?
C28 Si2 C25 C26 -66.1(3) . . . . ?
C28 Si2 C25 C27 60.9(3) . . . . ?
C4 Si2 N2 Ga4 -64.03(17) . . . . ?
C4 Si2 N2 Ga3 64.00(18) . . . . ?
C4 Si2 C28 C29 54.6(3) . . . . ?
C4 Si2 C28 C30 -176.4(2) . . . . ?
C4 Si2 C25 C26 173.6(2) . . . . ?
C4 Si2 C25 C27 -59.4(3) . . . . ?
C7 Si3 N3 Ga4 63.78(17) . . . . ?
C7 Si3 N3 Ga3 -66.29(18) . . . . ?
C7 Si3 C34 C35 77.3(2) . . . . ?
C7 Si3 C34 C36 -49.1(3) . . . . ?
C7 Si3 C31 C32 52.1(3) . . . . ?
C7 Si3 C31 C33 178.0(2) . . . . ?
C8 C9 C10 Si4 -179.26(19) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C14 Si4 N4 Ga1 173.38(14) . . . . ?
C14 Si4 N4 Ga2 -54.69(18) . . . . ?
C14 Si4 C10 C9 118.7(2) . . . . ?
C14 Si4 C10 C11 -62.0(2) . . . . ?
C14 Si4 C16 C18 -62.0(2) . . . . ?
C14 Si4 C16 C17 171.4(2) . . . . ?
C16 Si4 N4 Ga1 55.20(17) . . . . ?
C16 Si4 N4 Ga2 -172.87(14) . . . . ?
C16 Si4 C10 C9 -123.2(2) . . . . ?
C16 Si4 C10 C11 56.0(2) . . . . ?
C16 Si4 C14 C15 -47.5(2) . . . . ?
C16 Si4 C14 C13 -172.6(2) . . . . ?
C34 Si3 N3 Ga4 -59.64(17) . . . . ?
C34 Si3 N3 Ga3 170.28(15) . . . . ?
C34 Si3 C7 C8 126.0(2) . . . . ?
C34 Si3 C7 C12 -57.9(3) . . . . ?
C34 Si3 C31 C32 173.9(2) . . . . ?
C34 Si3 C31 C33 -60.2(3) . . . . ?
C22 Si1 N1 Ga1 -179.22(16) . . . . ?
C22 Si1 N1 Ga2 52.25(19) . . . . ?
C22 Si1 C1 C2 -26.3(3) . . . . ?
C22 Si1 C1 C6 151.5(2) . . . . ?
C22 Si1 C19 C20 -69.0(3) . . . . ?
C22 Si1 C19 C21 58.4(3) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C19 Si1 N1 Ga1 -55.26(19) . . . . ?
C19 Si1 N1 Ga2 176.21(17) . . . . ?
C19 Si1 C1 C2 -150.9(2) . . . . ?
C19 Si1 C1 C6 26.9(3) . . . . ?
C19 Si1 C22 C24 -67.7(4) . . . . ?
C19 Si1 C22 C23 60.7(3) . . . . ?
C25 Si2 N2 Ga4 54.74(19) . . . . ?
C25 Si2 N2 Ga3 -177.24(16) . . . . ?
C25 Si2 C28 C29 -66.5(3) . . . . ?
C25 Si2 C28 C30 62.5(3) . . . . ?
C25 Si2 C4 C3 152.0(2) . . . . ?
C25 Si2 C4 C5 -26.1(3) . . . . ?
C31 Si3 N3 Ga4 -177.35(13) . . . . ?
C31 Si3 N3 Ga3 52.58(18) . . . . ?
C31 Si3 C7 C8 -115.6(2) . . . . ?
C31 Si3 C7 C12 60.5(3) . . . . ?
C31 Si3 C34 C35 -41.7(3) . . . . ?
C31 Si3 C34 C36 -168.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
