# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_5184f
_database_code_depnum_ccdc_archive 'CCDC 1866472'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        IB-266
_chemical_formula_moiety         'C12 H14 N2 P2 S4'
_chemical_formula_sum            'C12 H14 N2 P2 S4'
_chemical_formula_weight         376.43
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   4.6979(3)
_cell_length_b                   7.2032(4)
_cell_length_c                   12.1580(7)
_cell_angle_alpha                91.108(3)
_cell_angle_beta                 99.021(3)
_cell_angle_gamma                104.050(3)
_cell_volume                     393.47(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6150
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1055 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8272. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         3.290
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1815
_reflns_number_total             1893
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.109
_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)+(0.0196P)²+0.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46522(8) 0.88369(5) 0.62018(3) 0.01145(10) Uani 1 1 d . . . . .
S2 S 0.92309(8) 0.83583(6) 0.80959(3) 0.01566(10) Uani 1 1 d . . . . .
P P -0.05972(8) 0.72124(5) 0.44132(3) 0.01018(10) Uani 1 1 d . . . . .
N N 0.4946(3) 0.55534(17) 0.68607(10) 0.0103(2) Uani 1 1 d . . . . .
C1 C 0.2029(3) 0.6843(2) 0.55085(12) 0.0100(3) Uani 1 1 d . . . . .
C2 C 0.6359(3) 0.7446(2) 0.71116(12) 0.0110(3) Uani 1 1 d . . . . .
C3 C 0.2537(3) 0.5162(2) 0.59812(12) 0.0097(3) Uani 1 1 d . . . . .
C4 C 0.5863(3) 0.4063(2) 0.75357(12) 0.0116(3) Uani 1 1 d . . . . .
H4A H 0.8009 0.4507 0.7844 0.014 Uiso 1 1 calc R . . . .
H4B H 0.5574 0.2890 0.7050 0.014 Uiso 1 1 calc R . . . .
C5 C 0.4122(4) 0.3574(2) 0.84907(13) 0.0147(3) Uani 1 1 d . . . . .
H5A H 0.2027 0.2922 0.8187 0.018 Uiso 1 1 calc R . . . .
H5B H 0.4140 0.4769 0.8912 0.018 Uiso 1 1 calc R . . . .
C6 C 0.5482(4) 0.2275(2) 0.92705(14) 0.0198(3) Uani 1 1 d . . . . .
H6A H 0.5552 0.1122 0.8845 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.4266 0.1908 0.9854 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.7505 0.2959 0.9614 0.030 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
S1 C1 1.7494(15) . ?
S1 C2 1.7395(15) . ?
S2 C2 1.6482(15) . ?
P C1 1.7390(15) . ?
P C3 1.7494(15) 2_566 ?
N C2 1.3685(19) . ?
N C3 1.3990(18) . ?
N C4 1.4697(18) . ?
C1 C3 1.406(2) . ?
C3 P 1.7495(15) 2_566 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(2) . ?
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
C2 S1 C1 93.15(7) . . ?
C1 P C3 100.02(7) . 2_566 ?
C2 N C3 116.24(12) . . ?
C2 N C4 120.41(12) . . ?
C3 N C4 123.27(12) . . ?
P C1 S1 118.62(8) . . ?
C3 C1 S1 109.47(11) . . ?
C3 C1 P 131.91(11) . . ?
S2 C2 S1 123.24(9) . . ?
N C2 S1 109.04(10) . . ?
N C2 S2 127.72(11) . . ?
N C3 P 119.84(11) . 2_566 ?
N C3 C1 112.09(13) . . ?
C1 C3 P 128.06(11) . 2_566 ?
N C4 H4A 109.1 . . ?
N C4 H4B 109.1 . . ?
N C4 C5 112.57(12) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.43(13) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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

data_5545
_database_code_depnum_ccdc_archive 'CCDC 1866474'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_audit_creation_date             2018-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        IB-365
_chemical_formula_moiety         'C30 H62 K N3 O3 P2 S4 Si2'
_chemical_formula_sum            'C30 H62 K N3 O3 P2 S4 Si2'
_chemical_formula_weight         798.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.9737(6)
_cell_length_b                   14.8907(9)
_cell_length_c                   16.9261(11)
_cell_angle_alpha                77.937(5)
_cell_angle_beta                 83.960(5)
_cell_angle_gamma                88.797(5)
_cell_volume                     2199.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1279
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14534
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_temperature      123
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4338
_reflns_number_total             7756
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      0.857
_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)+(0.0785P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C29
 1.38 with sigma of 0.01
 O3S-C29S
 1.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(C27S) \\sim Ueq, Uanis(C28S) \\sim Ueq, Uanis(C29S) \\sim Ueq,
Uanis(C30S) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(C28S)=Sof(H28C)=Sof(H28D)=Sof(C30S)=Sof(H30D)=Sof(H30E)=Sof(H30F)=
 Sof(C29S)=Sof(H29C)=Sof(H29D)=Sof(O3S)=Sof(C27S)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 1-FVAR(1)
 Sof(O3)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C20(H20A,H20B),
 C21(H21A,H21B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B), C29(H29A,H29B),
  C28S(H28C,H28D), C29S(H29C,H29D)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C30S(H30D,H30E,
 H30F), C27S(H27D,H27E,H27F)
;
_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
K K 0.18675(12) 0.30153(7) 0.31782(7) 0.0383(3) Uani 1 1 d . . . . .
S1 S 0.15468(13) 0.59985(7) 0.28595(8) 0.0334(3) Uani 1 1 d . . . . .
S2 S 0.37765(14) 0.46379(8) 0.36255(8) 0.0398(3) Uani 1 1 d . . . . .
S3 S 0.20635(13) 1.01846(8) 0.32524(8) 0.0360(3) Uani 1 1 d . . . . .
S4 S -0.00507(16) 1.15917(8) 0.24445(11) 0.0549(4) Uani 1 1 d . . . . .
P1 P 0.03332(12) 0.79134(7) 0.23694(7) 0.0271(3) Uani 1 1 d . . . . .
P2 P 0.33907(13) 0.83031(8) 0.36264(8) 0.0323(3) Uani 1 1 d . . . . .
Si1 Si -0.02022(15) 0.75752(9) 0.07736(9) 0.0370(3) Uani 1 1 d . . . . .
Si2 Si 0.27982(14) 0.84291(10) 0.09112(9) 0.0384(3) Uani 1 1 d . . . . .
O1 O -0.0809(4) 0.3922(2) 0.3238(2) 0.0435(8) Uani 1 1 d . . . . .
O2 O 0.3476(4) 0.3549(2) 0.1686(2) 0.0515(9) Uani 1 1 d . . . . .
O3 O 0.2407(9) 0.1687(6) 0.4475(6) 0.051(3) Uani 0.587(11) 1 d D U P A 1
N1 N 0.3555(4) 0.6453(2) 0.3633(2) 0.0288(8) Uani 1 1 d . . . . .
N2 N 0.0077(4) 0.9762(2) 0.2453(2) 0.0333(9) Uani 1 1 d . . . . .
N3 N 0.0986(4) 0.8048(2) 0.1344(2) 0.0298(8) Uani 1 1 d . . . . .
C1 C 0.1649(5) 0.7154(3) 0.2916(3) 0.0272(9) Uani 1 1 d . . . . .
C2 C 0.3065(5) 0.5700(3) 0.3409(3) 0.0306(10) Uani 1 1 d . . . . .
C3 C 0.2798(5) 0.7288(3) 0.3356(3) 0.0278(9) Uani 1 1 d . . . . .
C4 C 0.4819(5) 0.6409(3) 0.4121(3) 0.0305(10) Uani 1 1 d . . . . .
H4A H 0.4849 0.5791 0.4477 0.037 Uiso 1 1 calc R . . . .
H4B H 0.4664 0.6863 0.4474 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6300(5) 0.6597(3) 0.3609(3) 0.0360(11) Uani 1 1 d . . . . .
H5A H 0.6262 0.7200 0.3231 0.043 Uiso 1 1 calc R . . . .
H5B H 0.6499 0.6120 0.3283 0.043 Uiso 1 1 calc R . . . .
C6 C 0.7570(5) 0.6600(4) 0.4154(3) 0.0475(13) Uani 1 1 d . . . . .
H6A H 0.8531 0.6701 0.3816 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.7590 0.6008 0.4537 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.7396 0.7093 0.4457 0.071 Uiso 1 1 calc GR . . . .
C7 C 0.0872(5) 0.8920(3) 0.2707(3) 0.0264(9) Uani 1 1 d . . . . .
C8 C 0.0565(5) 1.0497(3) 0.2680(3) 0.0389(12) Uani 1 1 d . . . . .
C9 C 0.2002(5) 0.9039(3) 0.3164(3) 0.0283(10) Uani 1 1 d . . . . .
C10 C -0.1211(5) 0.9804(3) 0.1969(3) 0.0382(12) Uani 1 1 d . . . . .
H10A H -0.0988 0.9423 0.1557 0.046 Uiso 1 1 calc R . . . .
H10B H -0.1338 1.0446 0.1677 0.046 Uiso 1 1 calc R . . . .
C11 C -0.2669(5) 0.9477(3) 0.2475(4) 0.0460(13) Uani 1 1 d . . . . .
H11A H -0.3419 0.9396 0.2107 0.055 Uiso 1 1 calc R . . . .
H11B H -0.2500 0.8869 0.2824 0.055 Uiso 1 1 calc R . . . .
C12 C -0.3305(6) 1.0120(4) 0.3009(4) 0.0593(17) Uani 1 1 d . . . . .
H12A H -0.3520 1.0717 0.2668 0.089 Uiso 1 1 calc GR . . . .
H12B H -0.2576 1.0201 0.3380 0.089 Uiso 1 1 calc GR . . . .
H12C H -0.4232 0.9859 0.3323 0.089 Uiso 1 1 calc GR . . . .
C13 C -0.1101(7) 0.8486(4) 0.0044(4) 0.0593(16) Uani 1 1 d . . . . .
H13A H -0.1889 0.8788 0.0340 0.089 Uiso 1 1 calc GR . . . .
H13B H -0.1541 0.8208 -0.0354 0.089 Uiso 1 1 calc GR . . . .
H13C H -0.0346 0.8940 -0.0237 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.0837(7) 0.6762(4) 0.0213(4) 0.0641(17) Uani 1 1 d . . . . .
H14A H 0.1584 0.7101 -0.0200 0.096 Uiso 1 1 calc GR . . . .
H14B H 0.0131 0.6459 -0.0051 0.096 Uiso 1 1 calc GR . . . .
H14C H 0.1341 0.6299 0.0595 0.096 Uiso 1 1 calc GR . . . .
C15 C -0.1725(6) 0.6879(4) 0.1434(4) 0.0545(15) Uani 1 1 d . . . . .
H15A H -0.1290 0.6417 0.1847 0.082 Uiso 1 1 calc GR . . . .
H15B H -0.2296 0.6573 0.1104 0.082 Uiso 1 1 calc GR . . . .
H15C H -0.2393 0.7281 0.1700 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.4168(6) 0.7458(5) 0.1059(4) 0.072(2) Uani 1 1 d . . . . .
H16A H 0.4218 0.7222 0.1641 0.108 Uiso 1 1 calc GR . . . .
H16B H 0.5161 0.7677 0.0802 0.108 Uiso 1 1 calc GR . . . .
H16C H 0.3843 0.6966 0.0811 0.108 Uiso 1 1 calc GR . . . .
C17 C 0.2756(6) 0.8900(4) -0.0196(3) 0.0495(14) Uani 1 1 d . . . . .
H17A H 0.2384 0.8428 -0.0452 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.3770 0.9084 -0.0443 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.2092 0.9435 -0.0274 0.074 Uiso 1 1 calc GR . . . .
C18 C 0.3508(7) 0.9393(5) 0.1300(4) 0.070(2) Uani 1 1 d . . . . .
H18A H 0.2740 0.9872 0.1288 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.4414 0.9646 0.0958 0.105 Uiso 1 1 calc GR . . . .
H18C H 0.3745 0.9172 0.1859 0.105 Uiso 1 1 calc GR . . . .
C19 C -0.0658(7) 0.3987(4) 0.4615(4) 0.0613(16) Uani 1 1 d . . . . .
H19A H -0.0002 0.4527 0.4467 0.092 Uiso 1 1 calc GR . . . .
H19B H -0.0046 0.3429 0.4675 0.092 Uiso 1 1 calc GR . . . .
H19C H -0.1263 0.3999 0.5130 0.092 Uiso 1 1 calc GR . . . .
C20 C -0.1619(7) 0.3999(6) 0.3995(4) 0.075(2) Uani 1 1 d . . . . .
H20A H -0.2198 0.4578 0.3918 0.090 Uiso 1 1 calc R . . . .
H20B H -0.2340 0.3483 0.4170 0.090 Uiso 1 1 calc R . . . .
C21 C -0.1686(7) 0.4069(6) 0.2574(4) 0.078(2) Uani 1 1 d . . . . .
H21A H -0.2245 0.4652 0.2554 0.094 Uiso 1 1 calc R . . . .
H21B H -0.2425 0.3566 0.2654 0.094 Uiso 1 1 calc R . . . .
C22 C -0.0776(8) 0.4108(4) 0.1818(4) 0.0640(17) Uani 1 1 d . . . . .
H22A H -0.1407 0.4251 0.1369 0.096 Uiso 1 1 calc GR . . . .
H22B H -0.0286 0.3513 0.1819 0.096 Uiso 1 1 calc GR . . . .
H22C H -0.0012 0.4587 0.1749 0.096 Uiso 1 1 calc GR . . . .
C23 C 0.4035(9) 0.2043(5) 0.1504(5) 0.081(2) Uani 1 1 d . . . . .
H23A H 0.4196 0.1657 0.1099 0.121 Uiso 1 1 calc GR . . . .
H23B H 0.3141 0.1831 0.1876 0.121 Uiso 1 1 calc GR . . . .
H23C H 0.4908 0.2002 0.1812 0.121 Uiso 1 1 calc GR . . . .
C24 C 0.3821(10) 0.3009(5) 0.1089(5) 0.089(2) Uani 1 1 d . . . . .
H24A H 0.4746 0.3242 0.0741 0.107 Uiso 1 1 calc R . . . .
H24B H 0.2993 0.3048 0.0740 0.107 Uiso 1 1 calc R . . . .
C25 C 0.3602(6) 0.4513(4) 0.1338(4) 0.0541(15) Uani 1 1 d . . . . .
H25A H 0.3029 0.4857 0.1711 0.065 Uiso 1 1 calc R . . . .
H25B H 0.3137 0.4640 0.0821 0.065 Uiso 1 1 calc R . . . .
C26 C 0.5180(8) 0.4862(5) 0.1177(5) 0.078(2) Uani 1 1 d . . . . .
H26A H 0.5752 0.4537 0.0798 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.5642 0.4756 0.1688 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.5180 0.5521 0.0941 0.117 Uiso 1 1 calc GR . . . .
C27 C -0.0160(14) 0.1402(8) 0.4740(8) 0.068(4) Uani 0.587(11) 1 d . U P A 1
H27A H -0.0382 0.2046 0.4753 0.102 Uiso 0.587(11) 1 calc GR . P A 1
H27B H -0.0921 0.1008 0.5098 0.102 Uiso 0.587(11) 1 calc GR . P A 1
H27C H -0.0167 0.1310 0.4183 0.102 Uiso 0.587(11) 1 calc GR . P A 1
C28 C 0.1387(15) 0.1155(7) 0.5028(7) 0.046(3) Uani 0.587(11) 1 d . U P A 1
H28A H 0.1431 0.1283 0.5576 0.055 Uiso 0.587(11) 1 calc R . P A 1
H28B H 0.1599 0.0495 0.5051 0.055 Uiso 0.587(11) 1 calc R . P A 1
C29 C 0.3843(11) 0.1420(8) 0.4676(7) 0.053(3) Uani 0.587(11) 1 d D U P A 1
H29A H 0.3993 0.0763 0.4660 0.064 Uiso 0.587(11) 1 calc R . P A 1
H29B H 0.3943 0.1492 0.5237 0.064 Uiso 0.587(11) 1 calc R . P A 1
C30 C 0.5048(12) 0.1996(9) 0.4088(8) 0.056(3) Uani 0.587(11) 1 d . U P A 1
H30A H 0.4928 0.1943 0.3531 0.084 Uiso 0.587(11) 1 calc GR . P A 1
H30B H 0.6043 0.1773 0.4226 0.084 Uiso 0.587(11) 1 calc GR . P A 1
H30C H 0.4945 0.2641 0.4133 0.084 Uiso 0.587(11) 1 calc GR . P A 1
C28S C 0.242(2) 0.1126(12) 0.5045(11) 0.065(5) Uani 0.413(11) 1 d . U P A 2
H28C H 0.2757 0.1243 0.5553 0.078 Uiso 0.413(11) 1 calc R . P A 2
H28D H 0.2661 0.0481 0.5013 0.078 Uiso 0.413(11) 1 calc R . P A 2
C30S C 0.5522(17) 0.2256(11) 0.3660(11) 0.055(4) Uani 0.413(11) 1 d . U P A 2
H30D H 0.5263 0.2172 0.3132 0.082 Uiso 0.413(11) 1 calc GR . P A 2
H30E H 0.6600 0.2159 0.3690 0.082 Uiso 0.413(11) 1 calc GR . P A 2
H30F H 0.5259 0.2881 0.3725 0.082 Uiso 0.413(11) 1 calc GR . P A 2
C29S C 0.4659(13) 0.1568(11) 0.4333(10) 0.043(4) Uani 0.413(11) 1 d D U P A 2
H29C H 0.4855 0.0939 0.4241 0.051 Uiso 0.413(11) 1 calc R . P A 2
H29D H 0.5009 0.1602 0.4862 0.051 Uiso 0.413(11) 1 calc R . P A 2
O3S O 0.3145(13) 0.1742(6) 0.4357(6) 0.038(3) Uani 0.413(11) 1 d D . P A 2
C27S C 0.070(2) 0.1306(10) 0.5026(10) 0.045(4) Uani 0.413(11) 1 d . U P A 2
H27D H 0.0406 0.1238 0.4501 0.067 Uiso 0.413(11) 1 calc GR . P A 2
H27E H 0.0475 0.1930 0.5104 0.067 Uiso 0.413(11) 1 calc GR . P A 2
H27F H 0.0150 0.0862 0.5463 0.067 Uiso 0.413(11) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K S2 3.2492(16) . ?
K S4 3.2715(17) 1_545 ?
K O1 2.733(3) . ?
K O2 2.746(4) . ?
K O3 2.708(9) . ?
K O3S 2.774(8) . ?
S1 C1 1.748(4) . ?
S1 C2 1.729(4) . ?
S2 C2 1.675(4) . ?
S3 C8 1.739(5) . ?
S3 C9 1.746(4) . ?
S4 K 3.2715(17) 1_565 ?
S4 C8 1.691(4) . ?
P1 N3 1.744(4) . ?
P1 C1 1.807(4) . ?
P1 C7 1.805(4) . ?
P2 C3 1.776(4) . ?
P2 C9 1.777(4) . ?
Si1 N3 1.760(4) . ?
Si1 C13 1.865(5) . ?
Si1 C14 1.866(6) . ?
Si1 C15 1.856(6) . ?
Si2 N3 1.765(4) . ?
Si2 C16 1.872(6) . ?
Si2 C17 1.862(5) . ?
Si2 C18 1.849(6) . ?
O1 C20 1.430(8) . ?
O1 C21 1.416(7) . ?
O2 C24 1.424(8) . ?
O2 C25 1.435(6) . ?
O3 C28 1.372(14) . ?
O3 C29 1.396(8) . ?
N1 C2 1.353(6) . ?
N1 C3 1.418(5) . ?
N1 C4 1.465(5) . ?
N2 C7 1.438(5) . ?
N2 C8 1.330(6) . ?
N2 C10 1.477(5) . ?
C1 C3 1.376(6) . ?
C4 C5 1.505(7) . ?
C5 C6 1.540(6) . ?
C7 C9 1.373(6) . ?
C10 C11 1.516(7) . ?
C11 C12 1.513(8) . ?
C19 C20 1.425(8) . ?
C21 C22 1.435(9) . ?
C23 C24 1.481(10) . ?
C25 C26 1.497(8) . ?
C27 C28 1.532(15) . ?
C29 C30 1.534(16) . ?
C28S O3S 1.43(2) . ?
C28S C27S 1.56(2) . ?
C30S C29S 1.52(2) . ?
C29S O3S 1.376(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 K S4 170.98(5) . 1_545 ?
O1 K S2 94.90(8) . . ?
O1 K S4 82.89(8) . 1_545 ?
O1 K O2 111.01(11) . . ?
O1 K O3S 130.8(3) . . ?
O2 K S2 82.97(8) . . ?
O2 K S4 89.64(9) . 1_545 ?
O2 K O3S 118.2(3) . . ?
O3 K S2 97.21(19) . . ?
O3 K S4 91.54(19) . 1_545 ?
O3 K O1 117.9(2) . . ?
O3 K O2 130.8(2) . . ?
O3S K S2 89.7(2) . . ?
O3S K S4 98.4(2) . 1_545 ?
C2 S1 C1 93.0(2) . . ?
C2 S2 K 116.42(16) . . ?
C8 S3 C9 93.2(2) . . ?
C8 S4 K 112.82(17) . 1_565 ?
N3 P1 C1 105.81(19) . . ?
N3 P1 C7 107.76(19) . . ?
C7 P1 C1 95.24(19) . . ?
C3 P2 C9 96.6(2) . . ?
N3 Si1 C13 111.6(2) . . ?
N3 Si1 C14 111.1(2) . . ?
N3 Si1 C15 111.7(2) . . ?
C13 Si1 C14 109.7(3) . . ?
C15 Si1 C13 107.5(3) . . ?
C15 Si1 C14 105.0(3) . . ?
N3 Si2 C16 110.6(2) . . ?
N3 Si2 C17 109.3(2) . . ?
N3 Si2 C18 114.3(3) . . ?
C17 Si2 C16 109.3(3) . . ?
C18 Si2 C16 109.1(4) . . ?
C18 Si2 C17 104.0(3) . . ?
C20 O1 K 121.4(3) . . ?
C21 O1 K 121.2(4) . . ?
C21 O1 C20 114.4(4) . . ?
C24 O2 K 127.2(4) . . ?
C24 O2 C25 111.6(5) . . ?
C25 O2 K 118.2(3) . . ?
C28 O3 K 128.1(7) . . ?
C28 O3 C29 108.3(9) . . ?
C29 O3 K 123.6(6) . . ?
C2 N1 C3 116.4(3) . . ?
C2 N1 C4 121.5(4) . . ?
C3 N1 C4 122.1(3) . . ?
C7 N2 C10 121.8(4) . . ?
C8 N2 C7 116.1(4) . . ?
C8 N2 C10 122.1(4) . . ?
P1 N3 Si1 114.0(2) . . ?
P1 N3 Si2 125.2(2) . . ?
Si1 N3 Si2 120.0(2) . . ?
S1 C1 P1 115.9(2) . . ?
C3 C1 S1 110.3(3) . . ?
C3 C1 P1 133.7(3) . . ?
S2 C2 S1 124.4(3) . . ?
N1 C2 S1 109.0(3) . . ?
N1 C2 S2 126.6(3) . . ?
N1 C3 P2 118.6(3) . . ?
C1 C3 P2 130.0(3) . . ?
C1 C3 N1 111.3(4) . . ?
N1 C4 C5 112.7(4) . . ?
C4 C5 C6 110.2(4) . . ?
N2 C7 P1 118.2(3) . . ?
C9 C7 P1 130.1(3) . . ?
C9 C7 N2 111.6(4) . . ?
S4 C8 S3 122.5(3) . . ?
N2 C8 S3 109.3(3) . . ?
N2 C8 S4 128.2(4) . . ?
S3 C9 P2 116.2(2) . . ?
C7 C9 S3 109.8(3) . . ?
C7 C9 P2 133.9(3) . . ?
N2 C10 C11 113.5(4) . . ?
C12 C11 C10 114.1(4) . . ?
C19 C20 O1 112.4(5) . . ?
O1 C21 C22 111.6(5) . . ?
O2 C24 C23 108.8(6) . . ?
O2 C25 C26 114.0(5) . . ?
O3 C28 C27 106.7(9) . . ?
O3 C29 C30 111.2(9) . . ?
O3S C28S C27S 106.3(13) . . ?
O3S C29S C30S 110.8(11) . . ?
C28S O3S K 128.9(9) . . ?
C29S O3S K 123.3(8) . . ?
C29S O3S C28S 107.7(12) . . ?

_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_5379
_database_code_depnum_ccdc_archive 'CCDC 1866473'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        IB-266
_chemical_formula_moiety         'C12 H14 Cl2 N2 P2 S4'
_chemical_formula_sum            'C12 H14 Cl2 N2 P2 S4'
_chemical_formula_weight         447.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H13 Cl2 N2 P2 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   6.5353(5)
_cell_length_b                   6.6119(4)
_cell_length_c                   10.7915(9)
_cell_angle_alpha                84.231(6)
_cell_angle_beta                 88.651(6)
_cell_angle_gamma                88.674(6)
_cell_volume                     463.72(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1487
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.5750
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35t (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,17:45:29)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3033
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         3.097
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00  177.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  102.0000 156
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_orient_matrix_UB_11      0.0516861000
_diffrn_orient_matrix_UB_12      0.0460480000
_diffrn_orient_matrix_UB_13      0.0465895000
_diffrn_orient_matrix_UB_21      0.0588733000
_diffrn_orient_matrix_UB_22      -0.0906156000
_diffrn_orient_matrix_UB_23      0.0137213000
_diffrn_orient_matrix_UB_31      0.0751922000
_diffrn_orient_matrix_UB_32      0.0360427000
_diffrn_orient_matrix_UB_33      -0.0448036000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.8873 3465 1002
2 0.1127 3444 1002

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2210
_reflns_number_total             3033
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35t (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,17:45:29)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35t (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,17:45:29)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35t (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,17:45:29)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.046
_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)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9038(7)
 0.0962(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.12097(14) 0.14330(14) 0.84566(10) 0.0183(3) Uani 1 1 d . . . . .
S1 S 0.41184(14) 0.76044(14) 1.01796(9) 0.0133(3) Uani 1 1 d . . . . .
S2 S 0.67528(15) 0.83665(16) 0.78823(11) 0.0215(3) Uani 1 1 d . . . . .
P1 P -0.04384(15) 0.41973(15) 0.84197(9) 0.0124(3) Uani 1 1 d . . . . .
N1 N 0.3154(5) 0.6367(5) 0.8127(3) 0.0122(7) Uani 1 1 d . . . . .
C1 C 0.1596(5) 0.5715(5) 0.8968(3) 0.0107(8) Uani 1 1 d . . . . .
C2 C 0.1873(5) 0.6271(6) 1.0121(4) 0.0124(8) Uani 1 1 d . . . . .
C3 C 0.4660(6) 0.7391(6) 0.8627(4) 0.0155(8) Uani 1 1 d . . . . .
C4 C 0.3185(6) 0.6016(6) 0.6803(4) 0.0163(8) Uani 1 1 d . . . . .
H4A H 0.2573 0.4685 0.6712 0.020 Uiso 1 1 calc R . . . .
H4B H 0.4621 0.5968 0.6493 0.020 Uiso 1 1 calc R . . . .
C5 C 0.2006(7) 0.7679(6) 0.6019(4) 0.0229(10) Uani 1 1 d . . . . .
H5A H 0.0556 0.7694 0.6306 0.027 Uiso 1 1 calc R . . . .
H5B H 0.2584 0.9017 0.6133 0.027 Uiso 1 1 calc R . . . .
C6 C 0.2118(8) 0.7339(8) 0.4644(4) 0.0364(12) Uani 1 1 d . . . . .
H6A H 0.1252 0.8358 0.4172 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.1636 0.5976 0.4538 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.3537 0.7465 0.4337 0.055 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 P1 2.0973(13) . ?
S1 C2 1.735(4) . ?
S1 C3 1.723(4) . ?
S2 C3 1.679(4) . ?
P1 C1 1.828(4) . ?
P1 C2 1.817(4) 2_567 ?
N1 C1 1.394(4) . ?
N1 C3 1.359(5) . ?
N1 C4 1.470(5) . ?
C1 C2 1.350(5) . ?
C2 P1 1.817(4) 2_567 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(6) . ?
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
C3 S1 C2 91.63(19) . . ?
C1 P1 Cl1 97.47(12) . . ?
C2 P1 Cl1 99.08(13) 2_567 . ?
C2 P1 C1 98.32(17) 2_567 . ?
C1 N1 C4 123.7(3) . . ?
C3 N1 C1 114.4(3) . . ?
C3 N1 C4 121.9(3) . . ?
N1 C1 P1 118.3(3) . . ?
C2 C1 P1 128.9(3) . . ?
C2 C1 N1 112.8(4) . . ?
S1 C2 P1 116.1(2) . 2_567 ?
C1 C2 S1 111.0(3) . . ?
C1 C2 P1 132.8(3) . 2_567 ?
S2 C3 S1 123.2(3) . . ?
N1 C3 S1 110.1(3) . . ?
N1 C3 S2 126.7(3) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
N1 C4 C5 111.7(3) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.2(3) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9038(7)
2 0.0962(7)
####################################################################### 
# 
# 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_cu_5546f
_database_code_depnum_ccdc_archive 'CCDC 1866476'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        IB-371
_chemical_formula_moiety         'C36 H64 N6 P4 S8 Si4'
_chemical_formula_sum            'C36 H64 N6 P4 S8 Si4'
_chemical_formula_weight         1073.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0838(2)
_cell_length_b                   19.5676(4)
_cell_length_c                   24.8575(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.5499(9)
_cell_angle_gamma                90
_cell_volume                     5850.03(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.23
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    4.887
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3114
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1485 before and 0.0766 after correction. The Ratio of minimum to maximum transmission is 0.4132. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            106752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.749
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9685
_reflns_number_total             10602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.038
_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)+(0.0532P)²+5.9425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C22(H22A,H22B),
 C23(H23A,H23B), C28(H28A,H28B), C29(H29A,H29B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C)
;
_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
S1 S 0.48561(4) 0.08796(2) -0.09124(2) 0.01268(11) Uani 1 1 d . . . . .
S2 S 0.51830(4) 0.22334(3) -0.14283(2) 0.01843(12) Uani 1 1 d . . . . .
S3 S 0.33919(5) -0.17051(3) -0.24562(2) 0.01684(12) Uani 1 1 d . . . . .
S4 S 0.31619(5) -0.30747(3) -0.19329(2) 0.02112(12) Uani 1 1 d . . . . .
S5 S 0.31207(4) 0.02181(2) 0.02483(2) 0.01352(11) Uani 1 1 d . . . . .
S6 S 0.33710(4) 0.14107(3) 0.09976(2) 0.01928(12) Uani 1 1 d . . . . .
S7 S 0.07038(4) 0.06911(3) -0.21606(2) 0.01758(12) Uani 1 1 d . . . . .
S8 S -0.00854(5) -0.05405(3) -0.28005(2) 0.02834(14) Uani 1 1 d . . . . .
P1 P 0.41120(4) -0.05934(2) -0.09566(2) 0.01024(11) Uani 1 1 d . . . . .
P2 P 0.36402(4) -0.01627(3) -0.24042(2) 0.01200(11) Uani 1 1 d . . . . .
P3 P 0.22889(4) -0.04436(2) -0.08053(2) 0.01118(11) Uani 1 1 d . . . . .
P4 P 0.18087(4) 0.13833(3) -0.11632(2) 0.01113(11) Uani 1 1 d . . . . .
Si1 Si 0.39776(5) -0.02001(3) -0.35533(2) 0.01920(13) Uani 1 1 d . . . . .
Si2 Si 0.60314(5) -0.04105(3) -0.27123(2) 0.01662(13) Uani 1 1 d . . . . .
Si3 Si 0.03152(5) 0.25529(3) -0.14147(3) 0.02122(14) Uani 1 1 d . . . . .
Si4 Si -0.05255(5) 0.13431(3) -0.07648(3) 0.01919(13) Uani 1 1 d . . . . .
N1 N 0.45043(14) 0.10461(8) -0.19229(7) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.37147(14) -0.18692(8) -0.14431(7) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.45825(15) -0.02278(9) -0.28697(7) 0.0149(4) Uani 1 1 d . . . . .
N4 N 0.25437(14) 0.14076(9) -0.00600(7) 0.0130(3) Uani 1 1 d . . . . .
N5 N 0.11043(14) -0.05085(9) -0.18165(7) 0.0150(4) Uani 1 1 d . . . . .
N6 N 0.05345(14) 0.17342(9) -0.11104(7) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.43912(16) 0.01782(10) -0.13083(8) 0.0112(4) Uani 1 1 d . . . . .
C2 C 0.48387(17) 0.14142(10) -0.14685(8) 0.0127(4) Uani 1 1 d . . . . .
C3 C 0.42600(16) 0.03566(10) -0.18409(8) 0.0116(4) Uani 1 1 d . . . . .
C4 C 0.44189(18) 0.13801(10) -0.24567(8) 0.0159(4) Uani 1 1 d . . . . .
H4A H 0.4554 0.1037 -0.2736 0.019 Uiso 1 1 calc R . . . .
H4B H 0.5003 0.1735 -0.2459 0.019 Uiso 1 1 calc R . . . .
C5 C 0.3293(2) 0.17068(12) -0.25996(10) 0.0223(5) Uani 1 1 d . . . . .
H5A H 0.3157 0.2057 -0.2326 0.027 Uiso 1 1 calc R . . . .
H5B H 0.2703 0.1355 -0.2598 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3250(2) 0.20378(13) -0.31580(10) 0.0322(6) Uani 1 1 d . . . . .
H6A H 0.3301 0.1683 -0.3433 0.048 Uiso 1 1 calc GR . . . .
H6B H 0.3875 0.2356 -0.3168 0.048 Uiso 1 1 calc GR . . . .
H6C H 0.2549 0.2287 -0.3232 0.048 Uiso 1 1 calc GR . . . .
C7 C 0.38481(16) -0.11641(10) -0.15283(8) 0.0112(4) Uani 1 1 d . . . . .
C8 C 0.34268(17) -0.22445(10) -0.18984(9) 0.0144(4) Uani 1 1 d . . . . .
C9 C 0.37193(17) -0.09860(10) -0.20590(8) 0.0126(4) Uani 1 1 d . . . . .
C10 C 0.39242(18) -0.22092(10) -0.09111(9) 0.0157(4) Uani 1 1 d . . . . .
H10A H 0.4396 -0.1907 -0.0665 0.019 Uiso 1 1 calc R . . . .
H10B H 0.4344 -0.2636 -0.0957 0.019 Uiso 1 1 calc R . . . .
C11 C 0.2875(2) -0.23802(12) -0.06489(9) 0.0210(5) Uani 1 1 d . . . . .
H11A H 0.2367 -0.2650 -0.0903 0.025 Uiso 1 1 calc R . . . .
H11B H 0.2489 -0.1953 -0.0564 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3159(2) -0.27884(15) -0.01309(11) 0.0356(6) Uani 1 1 d . . . . .
H12A H 0.3528 -0.3216 -0.0216 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.2475 -0.2892 0.0035 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.3658 -0.2519 0.0122 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.2457(2) -0.00210(17) -0.35778(10) 0.0356(6) Uani 1 1 d . . . . .
H13A H 0.2097 -0.0378 -0.3380 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.2133 -0.0015 -0.3955 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.2341 0.0424 -0.3412 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.4602(2) 0.04835(13) -0.39531(10) 0.0307(6) Uani 1 1 d . . . . .
H14A H 0.4837 0.0866 -0.3714 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.4048 0.0644 -0.4240 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.5247 0.0299 -0.4115 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.4157(3) -0.10457(13) -0.38762(10) 0.0372(7) Uani 1 1 d . . . . .
H15A H 0.4948 -0.1166 -0.3845 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.3875 -0.1022 -0.4259 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.3743 -0.1394 -0.3695 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.6799(2) -0.02277(16) -0.33140(11) 0.0344(6) Uani 1 1 d . . . . .
H16A H 0.6489 -0.0506 -0.3620 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.7587 -0.0339 -0.3230 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.6723 0.0258 -0.3408 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.6248(2) -0.13199(12) -0.25181(10) 0.0232(5) Uani 1 1 d . . . . .
H17A H 0.5895 -0.1412 -0.2187 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.7047 -0.1414 -0.2455 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.5918 -0.1614 -0.2810 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.66928(19) 0.01360(12) -0.21592(11) 0.0254(5) Uani 1 1 d . . . . .
H18A H 0.6496 0.0615 -0.2233 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.7502 0.0083 -0.2139 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.6428 -0.0002 -0.1815 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.24956(16) 0.03209(10) -0.04082(8) 0.0116(4) Uani 1 1 d . . . . .
C20 C 0.29971(17) 0.10789(11) 0.03935(8) 0.0134(4) Uani 1 1 d . . . . .
C21 C 0.22471(16) 0.09885(10) -0.05091(8) 0.0117(4) Uani 1 1 d . . . . .
C22 C 0.24350(18) 0.21602(10) -0.00612(9) 0.0170(4) Uani 1 1 d . . . . .
H22A H 0.2246 0.2315 0.0298 0.020 Uiso 1 1 calc R . . . .
H22B H 0.1820 0.2296 -0.0332 0.020 Uiso 1 1 calc R . . . .
C23 C 0.3501(2) 0.25077(12) -0.01917(10) 0.0237(5) Uani 1 1 d . . . . .
H23A H 0.3649 0.2395 -0.0566 0.028 Uiso 1 1 calc R . . . .
H23B H 0.4132 0.2337 0.0056 0.028 Uiso 1 1 calc R . . . .
C24 C 0.3404(3) 0.32842(15) -0.01317(16) 0.0512(9) Uani 1 1 d . . . . .
H24A H 0.2781 0.3452 -0.0378 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.4094 0.3501 -0.0221 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.3276 0.3396 0.0242 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.16188(16) -0.00753(11) -0.14169(8) 0.0124(4) Uani 1 1 d . . . . .
C26 C 0.05822(18) -0.01847(12) -0.22578(9) 0.0185(4) Uani 1 1 d . . . . .
C27 C 0.14644(16) 0.05999(10) -0.15340(8) 0.0122(4) Uani 1 1 d . . . . .
C28 C 0.09588(18) -0.12457(11) -0.17383(9) 0.0182(4) Uani 1 1 d . . . . .
H28A H 0.1592 -0.1424 -0.1496 0.022 Uiso 1 1 calc R . . . .
H28B H 0.0956 -0.1482 -0.2091 0.022 Uiso 1 1 calc R . . . .
C29 C -0.0121(2) -0.13974(12) -0.14943(10) 0.0246(5) Uani 1 1 d . . . . .
H29A H -0.0756 -0.1232 -0.1742 0.029 Uiso 1 1 calc R . . . .
H29B H -0.0129 -0.1148 -0.1148 0.029 Uiso 1 1 calc R . . . .
C30 C -0.0257(2) -0.21602(14) -0.13949(13) 0.0370(6) Uani 1 1 d . . . . .
H30A H -0.0305 -0.2404 -0.1741 0.056 Uiso 1 1 calc GR . . . .
H30B H -0.0938 -0.2239 -0.1219 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.0385 -0.2328 -0.1161 0.056 Uiso 1 1 calc GR . . . .
C31 C -0.0276(3) 0.31555(14) -0.09314(14) 0.0432(7) Uani 1 1 d . . . . .
H31A H -0.0968 0.2966 -0.0819 0.065 Uiso 1 1 calc GR . . . .
H31B H -0.0429 0.3597 -0.1109 0.065 Uiso 1 1 calc GR . . . .
H31C H 0.0260 0.3219 -0.0613 0.065 Uiso 1 1 calc GR . . . .
C32 C -0.0669(4) 0.24772(18) -0.20282(15) 0.0655(12) Uani 1 1 d . . . . .
H32A H -0.0291 0.2270 -0.2319 0.098 Uiso 1 1 calc GR . . . .
H32B H -0.0941 0.2932 -0.2140 0.098 Uiso 1 1 calc GR . . . .
H32C H -0.1298 0.2190 -0.1951 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.1647(3) 0.29231(15) -0.15742(17) 0.0535(10) Uani 1 1 d . . . . .
H33A H 0.2176 0.2920 -0.1249 0.080 Uiso 1 1 calc GR . . . .
H33B H 0.1527 0.3394 -0.1700 0.080 Uiso 1 1 calc GR . . . .
H33C H 0.1946 0.2652 -0.1858 0.080 Uiso 1 1 calc GR . . . .
C34 C -0.0497(2) 0.03929(13) -0.07794(12) 0.0295(6) Uani 1 1 d . . . . .
H34A H -0.0529 0.0236 -0.1155 0.044 Uiso 1 1 calc GR . . . .
H34B H -0.1137 0.0213 -0.0611 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.0192 0.0229 -0.0580 0.044 Uiso 1 1 calc GR . . . .
C35 C -0.0336(2) 0.16171(16) -0.00440(11) 0.0368(6) Uani 1 1 d . . . . .
H35A H 0.0364 0.1431 0.0128 0.055 Uiso 1 1 calc GR . . . .
H35B H -0.0957 0.1447 0.0144 0.055 Uiso 1 1 calc GR . . . .
H35C H -0.0315 0.2117 -0.0025 0.055 Uiso 1 1 calc GR . . . .
C36 C -0.1933(2) 0.15831(16) -0.10627(16) 0.0450(8) Uani 1 1 d . . . . .
H36A H -0.2020 0.2080 -0.1046 0.067 Uiso 1 1 calc GR . . . .
H36B H -0.2491 0.1363 -0.0859 0.067 Uiso 1 1 calc GR . . . .
H36C H -0.2035 0.1433 -0.1440 0.067 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
S1 C1 1.749(2) . ?
S1 C2 1.732(2) . ?
S2 C2 1.657(2) . ?
S3 C8 1.740(2) . ?
S3 C9 1.742(2) . ?
S4 C8 1.656(2) . ?
S5 C19 1.742(2) . ?
S5 C20 1.732(2) . ?
S6 C20 1.658(2) . ?
S7 C26 1.735(2) . ?
S7 C27 1.739(2) . ?
S8 C26 1.657(2) . ?
P1 P3 2.2893(7) . ?
P1 C1 1.793(2) . ?
P1 C7 1.811(2) . ?
P2 N3 1.7048(18) . ?
P2 C3 1.831(2) . ?
P2 C9 1.824(2) . ?
P3 C19 1.796(2) . ?
P3 C25 1.802(2) . ?
P4 N6 1.7026(17) . ?
P4 C21 1.832(2) . ?
P4 C27 1.816(2) . ?
Si1 N3 1.7845(18) . ?
Si1 C13 1.866(3) . ?
Si1 C14 1.868(3) . ?
Si1 C15 1.861(3) . ?
Si2 N3 1.7928(19) . ?
Si2 C16 1.869(3) . ?
Si2 C17 1.856(2) . ?
Si2 C18 1.860(2) . ?
Si3 N6 1.7804(18) . ?
Si3 C31 1.873(3) . ?
Si3 C32 1.847(3) . ?
Si3 C33 1.843(3) . ?
Si4 N6 1.7825(18) . ?
Si4 C34 1.860(3) . ?
Si4 C35 1.863(3) . ?
Si4 C36 1.849(3) . ?
N1 C2 1.367(3) . ?
N1 C3 1.400(3) . ?
N1 C4 1.474(3) . ?
N2 C7 1.408(2) . ?
N2 C8 1.366(3) . ?
N2 C10 1.480(3) . ?
N4 C20 1.366(3) . ?
N4 C21 1.404(3) . ?
N4 C22 1.478(3) . ?
N5 C25 1.405(3) . ?
N5 C26 1.367(3) . ?
N5 C28 1.468(3) . ?
C1 C3 1.364(3) . ?
C4 C5 1.514(3) . ?
C5 C6 1.528(3) . ?
C7 C9 1.359(3) . ?
C10 C11 1.518(3) . ?
C11 C12 1.526(3) . ?
C19 C21 1.358(3) . ?
C22 C23 1.519(3) . ?
C23 C24 1.532(3) . ?
C25 C27 1.362(3) . ?
C28 C29 1.521(3) . ?
C29 C30 1.524(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 92.66(9) . . ?
C8 S3 C9 92.96(10) . . ?
C20 S5 C19 92.56(10) . . ?
C26 S7 C27 93.08(10) . . ?
C1 P1 P3 101.64(7) . . ?
C1 P1 C7 99.43(9) . . ?
C7 P1 P3 96.24(7) . . ?
N3 P2 C3 108.05(9) . . ?
N3 P2 C9 104.21(9) . . ?
C9 P2 C3 97.55(9) . . ?
C19 P3 P1 96.44(7) . . ?
C19 P3 C25 99.08(9) . . ?
C25 P3 P1 105.88(7) . . ?
N6 P4 C21 106.72(9) . . ?
N6 P4 C27 102.42(9) . . ?
C27 P4 C21 97.29(9) . . ?
N3 Si1 C13 110.37(10) . . ?
N3 Si1 C14 112.27(11) . . ?
N3 Si1 C15 109.25(11) . . ?
C13 Si1 C14 107.17(13) . . ?
C15 Si1 C13 107.97(15) . . ?
C15 Si1 C14 109.71(13) . . ?
N3 Si2 C16 109.69(11) . . ?
N3 Si2 C17 111.00(10) . . ?
N3 Si2 C18 112.79(10) . . ?
C17 Si2 C16 108.85(12) . . ?
C17 Si2 C18 108.61(11) . . ?
C18 Si2 C16 105.70(13) . . ?
N6 Si3 C31 110.13(11) . . ?
N6 Si3 C32 109.64(13) . . ?
N6 Si3 C33 110.37(11) . . ?
C32 Si3 C31 108.97(18) . . ?
C33 Si3 C31 106.59(16) . . ?
C33 Si3 C32 111.1(2) . . ?
N6 Si4 C34 113.83(10) . . ?
N6 Si4 C35 108.22(11) . . ?
N6 Si4 C36 111.96(12) . . ?
C34 Si4 C35 107.80(14) . . ?
C36 Si4 C34 105.33(13) . . ?
C36 Si4 C35 109.56(15) . . ?
C2 N1 C3 115.92(17) . . ?
C2 N1 C4 119.96(17) . . ?
C3 N1 C4 124.12(17) . . ?
C7 N2 C10 124.26(17) . . ?
C8 N2 C7 115.22(17) . . ?
C8 N2 C10 120.44(17) . . ?
P2 N3 Si1 113.90(10) . . ?
P2 N3 Si2 124.69(10) . . ?
Si1 N3 Si2 121.02(10) . . ?
C20 N4 C21 115.63(17) . . ?
C20 N4 C22 119.95(17) . . ?
C21 N4 C22 124.38(17) . . ?
C25 N5 C28 123.34(17) . . ?
C26 N5 C25 115.23(18) . . ?
C26 N5 C28 120.65(17) . . ?
P4 N6 Si3 115.38(10) . . ?
P4 N6 Si4 124.15(10) . . ?
Si3 N6 Si4 120.45(10) . . ?
S1 C1 P1 116.85(11) . . ?
C3 C1 S1 110.26(15) . . ?
C3 C1 P1 132.78(16) . . ?
S2 C2 S1 123.56(12) . . ?
N1 C2 S1 108.71(14) . . ?
N1 C2 S2 127.73(16) . . ?
N1 C3 P2 120.00(14) . . ?
C1 C3 P2 126.96(15) . . ?
C1 C3 N1 112.42(18) . . ?
N1 C4 C5 112.42(18) . . ?
C4 C5 C6 110.0(2) . . ?
N2 C7 P1 120.02(15) . . ?
C9 C7 P1 126.77(15) . . ?
C9 C7 N2 113.17(18) . . ?
S4 C8 S3 124.34(13) . . ?
N2 C8 S3 108.59(14) . . ?
N2 C8 S4 127.07(16) . . ?
S3 C9 P2 116.62(12) . . ?
C7 C9 S3 109.97(15) . . ?
C7 C9 P2 132.79(16) . . ?
N2 C10 C11 113.88(17) . . ?
C10 C11 C12 110.4(2) . . ?
S5 C19 P3 116.31(11) . . ?
C21 C19 S5 110.62(15) . . ?
C21 C19 P3 133.07(16) . . ?
S6 C20 S5 123.23(13) . . ?
N4 C20 S5 108.77(14) . . ?
N4 C20 S6 127.99(16) . . ?
N4 C21 P4 119.30(15) . . ?
C19 C21 P4 127.55(16) . . ?
C19 C21 N4 112.34(18) . . ?
N4 C22 C23 111.66(18) . . ?
C22 C23 C24 110.4(2) . . ?
N5 C25 P3 119.17(15) . . ?
C27 C25 P3 127.54(16) . . ?
C27 C25 N5 113.09(18) . . ?
S8 C26 S7 123.82(14) . . ?
N5 C26 S7 108.65(15) . . ?
N5 C26 S8 127.53(17) . . ?
S7 C27 P4 116.30(11) . . ?
C25 C27 S7 109.91(15) . . ?
C25 C27 P4 133.67(16) . . ?
N5 C28 C29 111.28(18) . . ?
C28 C29 C30 111.4(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.534 0.000 0.500 428.2 141.5 ?
2 -0.442 0.500 0.000 428.2 141.5 ?

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

data_cu_5544f
_database_code_depnum_ccdc_archive 'CCDC 1866475'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_audit_creation_date             2018-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        IB-370
_chemical_formula_moiety         'C30 H42 N3 P3 S4 Si2'
_chemical_formula_sum            'C30 H42 N3 P3 S4 Si2'
_chemical_formula_weight         721.99
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   18.7088(7)
_cell_length_b                   11.7664(4)
_cell_length_c                   33.3168(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7334.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      3.76
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3855
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1736 before and 0.1094 after correction. The Ratio of minimum to maximum transmission is 0.5115. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            189014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.749
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_temperature      100.02
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12177
_reflns_number_total             13271
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.317
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(7)
_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     774
_refine_ls_number_reflns         13271
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1158
_refine_ls_restrained_S_all      1.120
_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)+(0.0316P)²+218.7533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2750
_refine_ls_wR_factor_ref         0.2804
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.42(8)
 0.58(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C8 \\sim N2 \\sim C9 \\sim C7 \\sim S3 \\sim S4 \\sim C10: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C30' \\sim C29' \\sim C28' \\sim C27' \\sim C26' \\sim C25': within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C23 \\sim C24 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C9') \\sim Ueq, Uanis(N2') \\sim Ueq, Uanis(C7') \\sim Ueq, Uanis(C25')
\\sim Ueq, Uanis(C30') \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C3') \\sim Ueq,
Uanis(C2') \\sim Ueq, Uanis(N3') \\sim Ueq, Uanis(C4') \\sim Ueq, Uanis(N1')
\\sim Ueq, Uanis(C20') \\sim Ueq, Uanis(C19') \\sim Ueq, Uanis(C24') \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C12') \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C15) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C30)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C14') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(C16') \\sim Ueq,
Uanis(C18') \\sim Ueq, Uanis(C10') \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C1')
\\sim Ueq, Uanis(P1') \\sim Ueq, Uanis(P3') \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C1) \\sim Ueq, Uanis(C8') \\sim Ueq, Uanis(C23') \\sim Ueq, Uanis(C21')
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C29') \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C4'(H4'A,H4'B),
 C5'(H5'A,H5'B), C10'(H10C,H10D), C11'(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C20'(H20'), C21'(H21'), C22'(H22'), C23'(H23'),
 C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30')
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C6'(H6'A,H6'B,H6'C), C12'(H12D,H12E,H12F), C13'(H13D,H13E,H13F),
 C14'(H14D,H14E,H14F), C15'(H15D,H15E,H15F), C16'(H16D,H16E,H16F), C17'(H17D,
 H17E,H17F), C18'(H18D,H18E,H18F)
;
_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
S1 S 0.2847(3) 0.3376(4) 0.55871(14) 0.0206(10) Uani 1 1 d . . . . .
S2 S 0.3346(3) 0.5785(4) 0.56736(16) 0.0262(11) Uani 1 1 d . . . . .
S3 S 0.3026(2) 0.0153(4) 0.71443(14) 0.0147(8) Uani 1 1 d . U . . .
S4 S 0.2948(3) -0.2360(4) 0.70255(16) 0.0230(10) Uani 1 1 d . U . . .
P1 P 0.3006(2) 0.2561(4) 0.68531(15) 0.0147(9) Uani 1 1 d . . . . .
P2 P 0.2363(2) 0.1116(4) 0.59460(14) 0.0141(9) Uani 1 1 d . . . . .
P3 P 0.1900(2) 0.2802(4) 0.71015(15) 0.0150(9) Uani 1 1 d . . . . .
Si1 Si 0.3732(3) 0.0328(5) 0.54982(17) 0.0195(11) Uani 1 1 d . . . . .
Si2 Si 0.2210(3) 0.0295(5) 0.51320(17) 0.0251(12) Uani 1 1 d . . . . .
N1 N 0.3213(8) 0.4208(13) 0.6258(5) 0.015(3) Uani 1 1 d . U . . .
N2 N 0.2704(8) -0.0697(13) 0.6477(5) 0.0157(15) Uani 1 1 d . U . . .
N3 N 0.2788(9) 0.0542(12) 0.5546(5) 0.018(3) Uani 1 1 d . . . . .
C1 C 0.2980(11) 0.3039(18) 0.6338(6) 0.023(4) Uani 1 1 d . U . . .
C2 C 0.3160(10) 0.4522(17) 0.5867(6) 0.018(4) Uani 1 1 d . U . . .
C3 C 0.2793(10) 0.2524(16) 0.6016(6) 0.017(4) Uani 1 1 d . U . . .
C4 C 0.3492(15) 0.4951(17) 0.6571(7) 0.030(5) Uani 1 1 d . . . . .
H4A H 0.3355 0.4644 0.6837 0.036 Uiso 1 1 calc R . . . .
H4B H 0.3273 0.5713 0.6544 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4296(12) 0.5065(17) 0.6552(7) 0.023(5) Uani 1 1 d . U . . .
H5A H 0.4429 0.5348 0.6282 0.027 Uiso 1 1 calc R . . . .
H5B H 0.4449 0.5644 0.6750 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4697(11) 0.3988(18) 0.6632(7) 0.027(5) Uani 1 1 d . U . . .
H6A H 0.4563 0.3415 0.6432 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.4579 0.3708 0.6901 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.5212 0.4134 0.6615 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.2899(10) 0.1062(16) 0.6743(6) 0.0151(15) Uani 1 1 d . U . . .
C8 C 0.2878(10) -0.1049(16) 0.6851(6) 0.0162(14) Uani 1 1 d . U . . .
C9 C 0.2721(9) 0.0461(16) 0.6407(6) 0.0154(16) Uani 1 1 d . U . . .
C10 C 0.2426(10) -0.1560(15) 0.6182(6) 0.016(2) Uani 1 1 d . U . . .
H10A H 0.2467 -0.1245 0.5908 0.019 Uiso 1 1 calc R . . . .
H10B H 0.2731 -0.2247 0.6196 0.019 Uiso 1 1 calc R . . . .
C11 C 0.1683(11) -0.1889(17) 0.6254(6) 0.022(4) Uani 1 1 d . U . . .
H11A H 0.1373 -0.1213 0.6224 0.026 Uiso 1 1 calc R . . . .
H11B H 0.1634 -0.2171 0.6532 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1431(13) -0.283(2) 0.5957(7) 0.038(5) Uani 1 1 d . U . . .
H12A H 0.1414 -0.2517 0.5685 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.0953 -0.3090 0.6035 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.1766 -0.3468 0.5966 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.4063(12) 0.085(2) 0.5001(7) 0.035(6) Uani 1 1 d . . . . .
H13A H 0.3910 0.1642 0.4961 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.3867 0.0378 0.4786 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.4587 0.0816 0.4995 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.4247(10) 0.1100(19) 0.5885(7) 0.030(5) Uani 1 1 d . . . . .
H14A H 0.4058 0.0913 0.6152 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.4204 0.1920 0.5839 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.4751 0.0878 0.5870 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.3966(12) -0.120(2) 0.5544(7) 0.035(5) Uani 1 1 d . U . . .
H15A H 0.3621 -0.1658 0.5393 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.3954 -0.1424 0.5827 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.4447 -0.1327 0.5437 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.2212(15) 0.156(3) 0.4811(8) 0.054(8) Uani 1 1 d . . . . .
H16A H 0.2705 0.1807 0.4765 0.081 Uiso 1 1 calc GR . . . .
H16B H 0.1945 0.2172 0.4943 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.1986 0.1380 0.4554 0.081 Uiso 1 1 calc GR . . . .
C17 C 0.1273(12) 0.0049(19) 0.5303(7) 0.032(5) Uani 1 1 d . . . . .
H17A H 0.1159 0.0576 0.5521 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.1224 -0.0735 0.5399 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.0944 0.0176 0.5078 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.2465(19) -0.097(3) 0.4848(9) 0.072(11) Uani 1 1 d . . . . .
H18A H 0.2449 -0.1638 0.5025 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.2950 -0.0878 0.4743 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.2131 -0.1082 0.4625 0.108 Uiso 1 1 calc GR . . . .
C19 C 0.1965(10) 0.4224(17) 0.7303(6) 0.020(2) Uani 1 1 d . U . . .
C20 C 0.1349(11) 0.4966(16) 0.7272(6) 0.020(2) Uani 1 1 d . U . . .
H20 H 0.0953 0.4757 0.7110 0.024 Uiso 1 1 calc R . . . .
C21 C 0.1341(10) 0.5989(17) 0.7483(6) 0.021(2) Uani 1 1 d . U . . .
H21 H 0.0943 0.6489 0.7463 0.025 Uiso 1 1 calc R . . . .
C22 C 0.1942(10) 0.6276(17) 0.7732(6) 0.021(2) Uani 1 1 d . U . . .
H22 H 0.1945 0.6970 0.7878 0.025 Uiso 1 1 calc R . . . .
C23 C 0.2509(10) 0.5552(16) 0.7758(6) 0.021(2) Uani 1 1 d . U . . .
H23 H 0.2902 0.5745 0.7925 0.025 Uiso 1 1 calc R . . . .
C24 C 0.2524(10) 0.4534(17) 0.7545(6) 0.020(2) Uani 1 1 d . U . . .
H24 H 0.2928 0.4048 0.7567 0.024 Uiso 1 1 calc R . . . .
C25 C 0.1356(9) 0.2925(15) 0.6656(6) 0.015(4) Uani 1 1 d . . . . .
C26 C 0.1339(10) 0.3844(16) 0.6387(6) 0.022(4) Uani 1 1 d . . . . .
H26 H 0.1617 0.4498 0.6447 0.026 Uiso 1 1 calc R . . . .
C27 C 0.0946(12) 0.3841(18) 0.6047(6) 0.028(5) Uani 1 1 d . . . . .
H27 H 0.0981 0.4461 0.5865 0.034 Uiso 1 1 calc R . . . .
C28 C 0.0498(10) 0.2959(18) 0.5961(7) 0.028(5) Uani 1 1 d . . . . .
H28 H 0.0198 0.2979 0.5731 0.034 Uiso 1 1 calc R . . . .
C29 C 0.0493(11) 0.2017(16) 0.6223(6) 0.023(4) Uani 1 1 d . . . . .
H29 H 0.0197 0.1384 0.6163 0.027 Uiso 1 1 calc R . . . .
C30 C 0.0908(9) 0.1997(15) 0.6563(5) 0.014(4) Uani 1 1 d . U . . .
H30 H 0.0894 0.1355 0.6736 0.017 Uiso 1 1 calc R . . . .
S1' S 0.5281(3) 0.1666(4) 0.42440(14) 0.0208(10) Uani 1 1 d . . . . .
S2' S 0.5670(3) -0.0787(4) 0.41649(17) 0.0302(12) Uani 1 1 d . . . . .
S3' S 0.5630(2) 0.4914(3) 0.27032(15) 0.0154(9) Uani 1 1 d . . . . .
S4' S 0.5462(4) 0.7411(4) 0.28112(17) 0.0346(14) Uani 1 1 d . . . . .
P1' P 0.5605(2) 0.2494(4) 0.29884(14) 0.0128(9) Uani 1 1 d . U . . .
P2' P 0.4904(2) 0.3949(4) 0.38962(14) 0.0152(9) Uani 1 1 d . . . . .
P3' P 0.4517(2) 0.2290(4) 0.27020(13) 0.0122(9) Uani 1 1 d . U . . .
Si1' Si 0.4814(3) 0.4848(4) 0.47161(17) 0.0174(11) Uani 1 1 d . . . . .
Si2' Si 0.6310(3) 0.4622(4) 0.43265(16) 0.0180(11) Uani 1 1 d . . . . .
N1' N 0.5658(8) 0.0812(13) 0.3587(5) 0.017(3) Uani 1 1 d . U . . .
N2' N 0.5234(8) 0.5770(13) 0.3367(5) 0.014(3) Uani 1 1 d . U . . .
N3' N 0.5383(8) 0.4438(13) 0.4306(5) 0.017(3) Uani 1 1 d . U . . .
C1' C 0.5496(9) 0.1970(16) 0.3496(5) 0.015(4) Uani 1 1 d . U . . .
C2' C 0.5563(10) 0.0521(16) 0.3970(6) 0.017(4) Uani 1 1 d . U . . .
C3' C 0.5285(9) 0.2549(15) 0.3825(5) 0.016(4) Uani 1 1 d . U . . .
C4' C 0.5975(10) 0.0002(15) 0.3287(6) 0.014(4) Uani 1 1 d . U . . .
H4'A H 0.5738 -0.0745 0.3320 0.016 Uiso 1 1 calc R . . . .
H4'B H 0.5860 0.0282 0.3015 0.016 Uiso 1 1 calc R . . . .
C5' C 0.6762(12) -0.017(2) 0.3313(8) 0.030(5) Uani 1 1 d . . . . .
H5'A H 0.6901 -0.0780 0.3123 0.036 Uiso 1 1 calc R . . . .
H5'B H 0.6882 -0.0436 0.3587 0.036 Uiso 1 1 calc R . . . .
C6' C 0.7201(10) 0.090(2) 0.3220(8) 0.032(5) Uani 1 1 d . . . . .
H6'A H 0.7190 0.1049 0.2931 0.049 Uiso 1 1 calc GR . . . .
H6'B H 0.7697 0.0786 0.3306 0.049 Uiso 1 1 calc GR . . . .
H6'C H 0.6997 0.1551 0.3364 0.049 Uiso 1 1 calc GR . . . .
C7' C 0.5466(9) 0.3994(15) 0.3104(5) 0.011(3) Uani 1 1 d . U . . .
C8' C 0.5414(10) 0.6092(18) 0.2986(6) 0.020(4) Uani 1 1 d . U . . .
C9' C 0.5273(11) 0.4569(18) 0.3440(6) 0.021(4) Uani 1 1 d . U . . .
C10' C 0.4961(10) 0.6586(17) 0.3662(6) 0.022(4) Uani 1 1 d . U . . .
H10C H 0.5238 0.7301 0.3645 0.027 Uiso 1 1 calc R . . . .
H10D H 0.5021 0.6272 0.3936 0.027 Uiso 1 1 calc R . . . .
C11' C 0.4155(11) 0.6838(18) 0.3583(7) 0.027(5) Uani 1 1 d . . . . .
H11C H 0.4093 0.7134 0.3307 0.033 Uiso 1 1 calc R . . . .
H11D H 0.3875 0.6127 0.3608 0.033 Uiso 1 1 calc R . . . .
C12' C 0.3883(13) 0.770(2) 0.3880(7) 0.035(5) Uani 1 1 d . U . . .
H12D H 0.3365 0.7781 0.3848 0.052 Uiso 1 1 calc GR . . . .
H12E H 0.4116 0.8429 0.3832 0.052 Uiso 1 1 calc GR . . . .
H12F H 0.3990 0.7437 0.4153 0.052 Uiso 1 1 calc GR . . . .
C13' C 0.4948(12) 0.3889(18) 0.5156(6) 0.030(5) Uani 1 1 d . U . . .
H13D H 0.4538 0.3952 0.5337 0.044 Uiso 1 1 calc GR . . . .
H13E H 0.5385 0.4109 0.5298 0.044 Uiso 1 1 calc GR . . . .
H13F H 0.4992 0.3103 0.5062 0.044 Uiso 1 1 calc GR . . . .
C14' C 0.3869(13) 0.472(2) 0.4570(8) 0.035(5) Uani 1 1 d . U . . .
H14D H 0.3779 0.5189 0.4332 0.052 Uiso 1 1 calc GR . . . .
H14E H 0.3565 0.4986 0.4791 0.052 Uiso 1 1 calc GR . . . .
H14F H 0.3758 0.3926 0.4510 0.052 Uiso 1 1 calc GR . . . .
C15' C 0.5027(10) 0.633(2) 0.4873(7) 0.028(5) Uani 1 1 d . . . . .
H15D H 0.5018 0.6832 0.4637 0.041 Uiso 1 1 calc GR . . . .
H15E H 0.5504 0.6353 0.4995 0.041 Uiso 1 1 calc GR . . . .
H15F H 0.4672 0.6593 0.5068 0.041 Uiso 1 1 calc GR . . . .
C16' C 0.6805(10) 0.3609(17) 0.3991(6) 0.023(4) Uani 1 1 d . U . . .
H16D H 0.6698 0.2826 0.4072 0.034 Uiso 1 1 calc GR . . . .
H16E H 0.7320 0.3745 0.4015 0.034 Uiso 1 1 calc GR . . . .
H16F H 0.6655 0.3727 0.3712 0.034 Uiso 1 1 calc GR . . . .
C17' C 0.6527(10) 0.6080(17) 0.4161(7) 0.026(5) Uani 1 1 d . . . . .
H17D H 0.6482 0.6130 0.3869 0.040 Uiso 1 1 calc GR . . . .
H17E H 0.7018 0.6266 0.4240 0.040 Uiso 1 1 calc GR . . . .
H17F H 0.6196 0.6618 0.4287 0.040 Uiso 1 1 calc GR . . . .
C18' C 0.6608(12) 0.443(2) 0.4845(7) 0.032(5) Uani 1 1 d . U . . .
H18D H 0.6323 0.4912 0.5023 0.048 Uiso 1 1 calc GR . . . .
H18E H 0.7114 0.4639 0.4867 0.048 Uiso 1 1 calc GR . . . .
H18F H 0.6548 0.3631 0.4922 0.048 Uiso 1 1 calc GR . . . .
C19' C 0.4544(9) 0.0834(15) 0.2497(5) 0.014(3) Uani 1 1 d . U . . .
C20' C 0.5127(10) 0.0512(15) 0.2260(5) 0.015(4) Uani 1 1 d . U . . .
H20' H 0.5535 0.0989 0.2242 0.018 Uiso 1 1 calc R . . . .
C21' C 0.5106(11) -0.0506(17) 0.2051(6) 0.023(4) Uani 1 1 d . U . . .
H21' H 0.5511 -0.0745 0.1901 0.028 Uiso 1 1 calc R . . . .
C22' C 0.4502(10) -0.1174(17) 0.2060(7) 0.027(5) Uani 1 1 d . . . . .
H22' H 0.4486 -0.1850 0.1904 0.033 Uiso 1 1 calc R . . . .
C23' C 0.3918(10) -0.0874(16) 0.2292(5) 0.018(4) Uani 1 1 d . U . . .
H23' H 0.3509 -0.1351 0.2306 0.022 Uiso 1 1 calc R . . . .
C24' C 0.3946(10) 0.0148(15) 0.2504(5) 0.013(4) Uani 1 1 d . U . . .
H24' H 0.3544 0.0377 0.2658 0.016 Uiso 1 1 calc R . . . .
C25' C 0.3935(10) 0.2195(16) 0.3139(6) 0.018(2) Uani 1 1 d . U . . .
C26' C 0.3895(10) 0.1250(16) 0.3389(6) 0.019(2) Uani 1 1 d . U . . .
H26' H 0.4182 0.0603 0.3333 0.022 Uiso 1 1 calc R . . . .
C27' C 0.3447(10) 0.1236(17) 0.3717(6) 0.020(2) Uani 1 1 d . U . . .
H27' H 0.3413 0.0582 0.3884 0.024 Uiso 1 1 calc R . . . .
C28' C 0.3030(10) 0.2241(17) 0.3802(6) 0.021(2) Uani 1 1 d . U . . .
H28' H 0.2719 0.2245 0.4027 0.025 Uiso 1 1 calc R . . . .
C29' C 0.3075(10) 0.3213(17) 0.3558(6) 0.020(2) Uani 1 1 d . U . . .
H29' H 0.2796 0.3870 0.3610 0.024 Uiso 1 1 calc R . . . .
C30' C 0.3556(10) 0.3165(16) 0.3232(6) 0.019(2) Uani 1 1 d . U . . .
H30' H 0.3621 0.3823 0.3071 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.74(2) . ?
S1 C3 1.748(19) . ?
S2 C2 1.66(2) . ?
S3 C7 1.729(19) . ?
S3 C8 1.74(2) . ?
S4 C8 1.653(19) . ?
P1 P3 2.246(6) . ?
P1 C1 1.81(2) . ?
P1 C7 1.813(19) . ?
P2 N3 1.691(16) . ?
P2 C3 1.856(19) . ?
P2 C9 1.845(19) . ?
P3 C19 1.81(2) . ?
P3 C25 1.806(19) . ?
Si1 N3 1.791(17) . ?
Si1 C13 1.87(2) . ?
Si1 C14 1.85(2) . ?
Si1 C15 1.86(2) . ?
Si2 N3 1.778(17) . ?
Si2 C16 1.83(3) . ?
Si2 C17 1.87(2) . ?
Si2 C18 1.83(3) . ?
N1 C1 1.47(3) . ?
N1 C2 1.36(2) . ?
N1 C4 1.46(3) . ?
N2 C8 1.35(2) . ?
N2 C9 1.38(2) . ?
N2 C10 1.50(2) . ?
C1 C3 1.28(3) . ?
C4 C5 1.51(3) . ?
C5 C6 1.50(3) . ?
C7 C9 1.36(3) . ?
C10 C11 1.46(3) . ?
C11 C12 1.56(3) . ?
C19 C20 1.45(3) . ?
C19 C24 1.37(3) . ?
C20 C21 1.39(3) . ?
C21 C22 1.44(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.39(3) . ?
C25 C26 1.40(3) . ?
C25 C30 1.41(2) . ?
C26 C27 1.35(3) . ?
C27 C28 1.36(3) . ?
C28 C29 1.41(3) . ?
C29 C30 1.37(3) . ?
S1' C2' 1.709(19) . ?
S1' C3' 1.741(18) . ?
S2' C2' 1.682(19) . ?
S3' C7' 1.747(18) . ?
S3' C8' 1.72(2) . ?
S4' C8' 1.66(2) . ?
P1' P3' 2.260(6) . ?
P1' C1' 1.813(19) . ?
P1' C7' 1.826(18) . ?
P2' N3' 1.731(16) . ?
P2' C3' 1.810(19) . ?
P2' C9' 1.82(2) . ?
P3' C19' 1.845(19) . ?
P3' C25' 1.822(19) . ?
Si1' N3' 1.797(16) . ?
Si1' C13' 1.87(2) . ?
Si1' C14' 1.84(2) . ?
Si1' C15' 1.87(2) . ?
Si2' N3' 1.750(16) . ?
Si2' C16' 1.88(2) . ?
Si2' C17' 1.85(2) . ?
Si2' C18' 1.83(2) . ?
N1' C1' 1.43(2) . ?
N1' C2' 1.33(2) . ?
N1' C4' 1.50(2) . ?
N2' C8' 1.37(2) . ?
N2' C9' 1.44(3) . ?
N2' C10' 1.47(2) . ?
C1' C3' 1.35(3) . ?
C4' C5' 1.49(3) . ?
C5' C6' 1.54(3) . ?
C7' C9' 1.36(3) . ?
C10' C11' 1.56(3) . ?
C11' C12' 1.50(3) . ?
C19' C20' 1.40(2) . ?
C19' C24' 1.38(2) . ?
C20' C21' 1.39(3) . ?
C21' C22' 1.38(3) . ?
C22' C23' 1.38(3) . ?
C23' C24' 1.40(3) . ?
C25' C26' 1.39(3) . ?
C25' C30' 1.38(3) . ?
C26' C27' 1.38(3) . ?
C27' C28' 1.44(3) . ?
C28' C29' 1.40(3) . ?
C29' C30' 1.41(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C3 91.5(9) . . ?
C7 S3 C8 92.7(9) . . ?
C1 P1 P3 106.6(7) . . ?
C1 P1 C7 96.2(9) . . ?
C7 P1 P3 95.5(6) . . ?
N3 P2 C3 104.6(8) . . ?
N3 P2 C9 108.6(8) . . ?
C9 P2 C3 96.4(8) . . ?
C19 P3 P1 101.1(6) . . ?
C19 P3 C25 105.6(9) . . ?
C25 P3 P1 103.1(6) . . ?
N3 Si1 C13 111.0(10) . . ?
N3 Si1 C14 112.4(9) . . ?
N3 Si1 C15 111.2(9) . . ?
C14 Si1 C13 106.4(11) . . ?
C14 Si1 C15 107.2(11) . . ?
C15 Si1 C13 108.3(11) . . ?
N3 Si2 C16 108.6(10) . . ?
N3 Si2 C17 111.1(9) . . ?
N3 Si2 C18 112.1(13) . . ?
C16 Si2 C17 107.8(12) . . ?
C18 Si2 C16 111.1(16) . . ?
C18 Si2 C17 106.0(13) . . ?
C2 N1 C1 114.1(16) . . ?
C2 N1 C4 123.3(16) . . ?
C4 N1 C1 122.5(16) . . ?
C8 N2 C9 116.7(16) . . ?
C8 N2 C10 118.5(15) . . ?
C9 N2 C10 124.4(15) . . ?
P2 N3 Si1 126.2(10) . . ?
P2 N3 Si2 113.0(9) . . ?
Si2 N3 Si1 120.5(9) . . ?
N1 C1 P1 117.2(14) . . ?
C3 C1 P1 131.0(17) . . ?
C3 C1 N1 111.8(18) . . ?
S2 C2 S1 123.9(12) . . ?
N1 C2 S1 109.1(14) . . ?
N1 C2 S2 127.0(15) . . ?
S1 C3 P2 115.8(10) . . ?
C1 C3 S1 113.4(16) . . ?
C1 C3 P2 130.2(16) . . ?
N1 C4 C5 112.3(19) . . ?
C6 C5 C4 114.6(18) . . ?
S3 C7 P1 115.4(10) . . ?
C9 C7 S3 110.3(14) . . ?
C9 C7 P1 134.2(15) . . ?
S4 C8 S3 123.3(12) . . ?
N2 C8 S3 107.9(13) . . ?
N2 C8 S4 128.8(15) . . ?
N2 C9 P2 122.8(14) . . ?
C7 C9 P2 123.7(15) . . ?
C7 C9 N2 112.3(16) . . ?
C11 C10 N2 113.7(15) . . ?
C10 C11 C12 112.0(17) . . ?
C20 C19 P3 118.6(14) . . ?
C24 C19 P3 121.0(15) . . ?
C24 C19 C20 119.2(18) . . ?
C21 C20 C19 119.6(18) . . ?
C20 C21 C22 119.0(18) . . ?
C23 C22 C21 119.9(18) . . ?
C22 C23 C24 121.4(19) . . ?
C19 C24 C23 120.9(19) . . ?
C26 C25 P3 126.8(14) . . ?
C26 C25 C30 116.2(17) . . ?
C30 C25 P3 117.0(14) . . ?
C27 C26 C25 123.1(19) . . ?
C26 C27 C28 121(2) . . ?
C27 C28 C29 118.1(19) . . ?
C30 C29 C28 121.3(18) . . ?
C29 C30 C25 120.2(17) . . ?
C2' S1' C3' 92.4(9) . . ?
C8' S3' C7' 92.2(9) . . ?
C1' P1' P3' 104.9(6) . . ?
C1' P1' C7' 96.6(8) . . ?
C7' P1' P3' 93.7(6) . . ?
N3' P2' C3' 101.7(8) . . ?
N3' P2' C9' 109.2(8) . . ?
C3' P2' C9' 96.1(9) . . ?
C19' P3' P1' 103.3(6) . . ?
C25' P3' P1' 101.9(6) . . ?
C25' P3' C19' 104.9(8) . . ?
N3' Si1' C13' 110.7(9) . . ?
N3' Si1' C14' 110.3(10) . . ?
N3' Si1' C15' 109.7(9) . . ?
C14' Si1' C13' 106.8(11) . . ?
C14' Si1' C15' 110.8(10) . . ?
C15' Si1' C13' 108.5(10) . . ?
N3' Si2' C16' 112.8(8) . . ?
N3' Si2' C17' 108.8(8) . . ?
N3' Si2' C18' 108.9(9) . . ?
C17' Si2' C16' 107.7(9) . . ?
C18' Si2' C16' 109.4(10) . . ?
C18' Si2' C17' 109.3(10) . . ?
C1' N1' C4' 123.1(15) . . ?
C2' N1' C1' 114.9(16) . . ?
C2' N1' C4' 121.8(16) . . ?
C8' N2' C9' 114.8(16) . . ?
C8' N2' C10' 121.8(16) . . ?
C9' N2' C10' 123.2(16) . . ?
P2' N3' Si1' 112.5(8) . . ?
P2' N3' Si2' 125.7(9) . . ?
Si2' N3' Si1' 121.6(9) . . ?
N1' C1' P1' 120.0(13) . . ?
C3' C1' P1' 128.2(15) . . ?
C3' C1' N1' 111.8(16) . . ?
S2' C2' S1' 123.5(11) . . ?
N1' C2' S1' 110.4(14) . . ?
N1' C2' S2' 126.0(15) . . ?
S1' C3' P2' 115.9(10) . . ?
C1' C3' S1' 110.5(14) . . ?
C1' C3' P2' 133.0(15) . . ?
C5' C4' N1' 116.0(17) . . ?
C4' C5' C6' 113.8(18) . . ?
S3' C7' P1' 114.3(10) . . ?
C9' C7' S3' 111.7(14) . . ?
C9' C7' P1' 134.0(15) . . ?
S4' C8' S3' 123.2(12) . . ?
N2' C8' S3' 110.0(14) . . ?
N2' C8' S4' 126.8(16) . . ?
N2' C9' P2' 121.1(14) . . ?
C7' C9' P2' 126.1(16) . . ?
C7' C9' N2' 111.3(17) . . ?
N2' C10' C11' 110.5(16) . . ?
C12' C11' C10' 110.2(18) . . ?
C20' C19' P3' 118.9(14) . . ?
C24' C19' P3' 120.9(13) . . ?
C24' C19' C20' 118.9(17) . . ?
C21' C20' C19' 119.7(18) . . ?
C22' C21' C20' 120.5(19) . . ?
C21' C22' C23' 120.9(19) . . ?
C22' C23' C24' 118.3(17) . . ?
C19' C24' C23' 121.7(17) . . ?
C26' C25' P3' 124.1(15) . . ?
C30' C25' P3' 115.9(14) . . ?
C30' C25' C26' 119.9(18) . . ?
C27' C26' C25' 121.2(18) . . ?
C26' C27' C28' 118.2(18) . . ?
C29' C28' C27' 121.5(18) . . ?
C28' C29' C30' 116.8(18) . . ?
C25' C30' C29' 122.2(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.42(8)
2 0.58(8)
