# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_mo_ncsu_pn35_kcn829_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287122'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Department of Chemistry, The University of Tennessee
United States of America
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2023-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H31 N O3 Si'
_chemical_formula_sum            'C17 H31 N O3 Si'
_chemical_formula_weight         325.52
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.1517(11)
_cell_length_b                   11.1177(19)
_cell_length_c                   14.455(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.786(6)
_cell_angle_gamma                90
_cell_volume                     988.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1406 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8096.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11928
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.744
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                3646
_reflns_number_total             4010
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.207
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.067
_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)+(0.0228P)²+0.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1268(6) 0.3589(4) 0.9508(2) 0.0372(8) Uani 1 1 d . . . . .
H1A H 1.191898 0.310208 1.000912 0.056 Uiso 1 1 calc GR . . . .
H1B H 1.192535 0.439214 0.951807 0.056 Uiso 1 1 calc GR . . . .
H1C H 1.152886 0.320306 0.891209 0.056 Uiso 1 1 calc GR . . . .
C2 C 0.0597(5) 0.5779(3) 0.4499(2) 0.0216(7) Uani 1 1 d . . . . .
H2 H -0.042651 0.624465 0.488652 0.026 Uiso 1 1 calc R . . . .
C3 C -0.0540(6) 0.4631(3) 0.4141(2) 0.0281(7) Uani 1 1 d . . . . .
H3A H -0.183634 0.445050 0.450505 0.034 Uiso 1 1 calc R . . . .
H3B H -0.099614 0.471914 0.348137 0.034 Uiso 1 1 calc R . . . .
C4 C 0.2664(5) 0.4086(2) 0.4858(2) 0.0226(7) Uani 1 1 d . . . . .
C5 C 0.3788(5) 0.5930(2) 0.5698(2) 0.0193(6) Uani 1 1 d . . . . .
H5 H 0.315069 0.674948 0.577896 0.023 Uiso 1 1 calc R . . . .
C6 C 0.4041(5) 0.5345(3) 0.6657(2) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.444208 0.448327 0.656319 0.025 Uiso 1 1 calc R . . . .
C7 C 0.5922(5) 0.5946(3) 0.7226(2) 0.0232(7) Uani 1 1 d . . . . .
H7 H 0.720240 0.598758 0.681710 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6561(5) 0.5181(3) 0.8031(2) 0.0244(7) Uani 1 1 d . . . . .
C9 C 0.7126(6) 0.4576(3) 0.8681(2) 0.0285(7) Uani 1 1 d . . . . .
C10 C 0.1530(6) 0.6617(3) 0.3758(2) 0.0258(7) Uani 1 1 d . . . . .
H10 H 0.230171 0.729093 0.408781 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3162(6) 0.6000(3) 0.3148(2) 0.0329(8) Uani 1 1 d . . . . .
H11A H 0.380931 0.659564 0.273885 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.242191 0.537974 0.277389 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.430834 0.562826 0.353734 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.1897(6) 0.5369(3) 0.7151(2) 0.0301(7) Uani 1 1 d . . . . .
H12A H 0.209842 0.501176 0.776789 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.080511 0.490739 0.679333 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.140413 0.620271 0.721146 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.5445(6) 0.7245(3) 0.7549(2) 0.0283(7) Uani 1 1 d . . . . .
H13A H 0.491100 0.772743 0.701290 0.034 Uiso 1 1 calc R . . . .
H13B H 0.428717 0.722656 0.800905 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7468(7) 0.7837(3) 0.7977(2) 0.0356(9) Uani 1 1 d . . . . .
H14A H 0.708767 0.863063 0.821862 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.856640 0.792614 0.750579 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.805081 0.733435 0.848406 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.7724(7) 0.4564(4) 1.0752(2) 0.0394(9) Uani 1 1 d . . . . .
H15A H 0.614923 0.465026 1.081124 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.839486 0.536285 1.072756 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.833049 0.412184 1.128699 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.7092(7) 0.2181(3) 0.9707(3) 0.0394(9) Uani 1 1 d . . . . .
H16A H 0.550750 0.224130 0.974165 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.767705 0.175345 1.025339 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.746186 0.173804 0.914727 0.059 Uiso 1 1 calc GR . . . .
C17 C -0.0335(6) 0.7165(3) 0.3170(2) 0.0367(9) Uani 1 1 d . . . . .
H17A H 0.024050 0.779022 0.276682 0.055 Uiso 1 1 calc GR . . . .
H17B H -0.140630 0.752090 0.357691 0.055 Uiso 1 1 calc GR . . . .
H17C H -0.103267 0.653586 0.279037 0.055 Uiso 1 1 calc GR . . . .
N1 N 0.2285(4) 0.5229(2) 0.51003(17) 0.0187(5) Uani 1 1 d . . . . .
O1 O 0.1085(3) 0.3688(2) 0.42560(14) 0.0263(5) Uani 1 1 d . . . . .
O2 O 0.4162(4) 0.34264(16) 0.51094(15) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.5799(4) 0.6061(2) 0.52769(15) 0.0216(5) Uani 1 1 d . . . . .
Si1 Si 0.82933(15) 0.37221(8) 0.96680(6) 0.0275(2) Uani 1 1 d . . . . .
H3 H 0.589(6) 0.669(3) 0.519(2) 0.017(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.858(4) . ?
C2 C3 1.537(4) . ?
C2 C10 1.544(4) . ?
C2 N1 1.467(4) . ?
C3 O1 1.455(4) . ?
C4 N1 1.341(4) . ?
C4 O1 1.357(3) . ?
C4 O2 1.224(4) . ?
C5 C6 1.534(4) . ?
C5 N1 1.470(4) . ?
C5 O3 1.403(4) . ?
C6 C7 1.550(4) . ?
C6 C12 1.520(5) . ?
C7 C8 1.485(4) . ?
C7 C13 1.548(4) . ?
C8 C9 1.198(4) . ?
C9 Si1 1.841(3) . ?
C10 C11 1.520(5) . ?
C10 C17 1.533(4) . ?
C13 C14 1.522(5) . ?
C15 Si1 1.868(4) . ?
C16 Si1 1.868(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C10 116.2(3) . . ?
N1 C2 C3 99.2(2) . . ?
N1 C2 C10 113.0(3) . . ?
O1 C3 C2 104.8(2) . . ?
N1 C4 O1 110.5(3) . . ?
O2 C4 N1 128.7(3) . . ?
O2 C4 O1 120.8(3) . . ?
N1 C5 C6 110.5(2) . . ?
O3 C5 C6 111.7(2) . . ?
O3 C5 N1 110.3(2) . . ?
C5 C6 C7 110.4(2) . . ?
C12 C6 C5 110.6(3) . . ?
C12 C6 C7 112.8(3) . . ?
C8 C7 C6 110.1(2) . . ?
C8 C7 C13 110.2(3) . . ?
C13 C7 C6 114.6(3) . . ?
C9 C8 C7 178.4(4) . . ?
C8 C9 Si1 173.7(3) . . ?
C11 C10 C2 113.4(3) . . ?
C11 C10 C17 110.8(3) . . ?
C17 C10 C2 109.7(3) . . ?
C14 C13 C7 111.5(3) . . ?
C2 N1 C5 123.2(2) . . ?
C4 N1 C2 111.5(2) . . ?
C4 N1 C5 123.0(2) . . ?
C4 O1 C3 108.3(2) . . ?
C1 Si1 C15 110.82(18) . . ?
C1 Si1 C16 108.84(19) . . ?
C9 Si1 C1 107.84(16) . . ?
C9 Si1 C15 108.26(17) . . ?
C9 Si1 C16 110.57(17) . . ?
C16 Si1 C15 110.48(19) . . ?

_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_ncsu_pn56_a
_database_code_depnum_ccdc_archive 'CCDC 2287123'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Department of Chemistry, The University of Tennessee
United States of America
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H36 Co2 N2 O10 Si'
_chemical_formula_sum            'C25 H36 Co2 N2 O10 Si'
_chemical_formula_weight         670.51
_chemical_absolute_configuration rmad
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0216(3)
_cell_length_b                   13.8726(5)
_cell_length_c                   24.6824(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3089.08(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.9282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                6192
_reflns_number_total             6743
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 2499 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.060
_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)+(0.0255P)²+0.2929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C16(H16A,H16B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.34074(4) 0.36226(3) 0.28781(2) 0.01463(11) Uani 1 1 d . . . . .
Co2 Co 0.11531(4) 0.37864(3) 0.34438(2) 0.01298(10) Uani 1 1 d . . . . .
Si1 Si 0.34717(10) 0.19178(6) 0.39050(4) 0.01604(19) Uani 1 1 d . . . . .
O1 O 0.3673(2) 0.74635(17) 0.57175(9) 0.0170(5) Uani 1 1 d . . . . .
O2 O 0.3787(3) 0.61730(18) 0.64522(10) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.5875(2) 0.81169(19) 0.59778(10) 0.0230(6) Uani 1 1 d . . . . .
O4 O 0.5307(2) 0.58363(17) 0.50243(10) 0.0176(5) Uani 1 1 d . . . . .
O5 O 0.6543(3) 0.3119(3) 0.27604(12) 0.0431(8) Uani 1 1 d . . . . .
O6 O 0.3393(3) 0.5491(2) 0.23073(13) 0.0392(7) Uani 1 1 d . . . . .
O7 O 0.2160(3) 0.21551(19) 0.21365(11) 0.0268(6) Uani 1 1 d . . . . .
O8 O -0.0390(3) 0.4093(2) 0.44709(11) 0.0331(7) Uani 1 1 d . . . . .
O9 O -0.0588(3) 0.20628(19) 0.31397(12) 0.0289(6) Uani 1 1 d . . . . .
O10 O 0.0091(3) 0.5463(2) 0.28251(14) 0.0461(9) Uani 1 1 d . . . . .
N1 N 0.3623(3) 0.6814(2) 0.46236(12) 0.0146(6) Uani 1 1 d . . . . .
N2 N 0.5023(3) 0.6761(2) 0.63732(13) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.6068(4) 0.6786(3) 0.68269(15) 0.0302(9) Uani 1 1 d . . . . .
H1A H 0.551782 0.678050 0.716926 0.045 Uiso 1 1 calc R U . . .
H1B H 0.666826 0.737290 0.680497 0.045 Uiso 1 1 calc R U . . .
H1C H 0.671648 0.621977 0.680994 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4915(3) 0.7494(3) 0.60200(14) 0.0185(7) Uani 1 1 d . . . . .
C3 C 0.3625(3) 0.8151(2) 0.52732(14) 0.0169(7) Uani 1 1 d . . . . .
H3A H 0.415874 0.874586 0.537742 0.020 Uiso 1 1 calc R U . . .
H3B H 0.258248 0.832335 0.519370 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4339(3) 0.7715(2) 0.47708(14) 0.0142(7) Uani 1 1 d . . . . .
H4 H 0.539639 0.756887 0.486020 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4330(4) 0.8430(2) 0.42912(14) 0.0183(7) Uani 1 1 d . . . . .
H5 H 0.329081 0.865493 0.422954 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4907(4) 0.7970(3) 0.37701(15) 0.0213(8) Uani 1 1 d . . . . .
H6A H 0.591738 0.773311 0.382843 0.032 Uiso 1 1 calc R U . . .
H6B H 0.490965 0.845107 0.347932 0.032 Uiso 1 1 calc R U . . .
H6C H 0.426249 0.743093 0.366823 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4144(4) 0.5220(3) 0.62811(17) 0.0306(9) Uani 1 1 d . . . . .
H7A H 0.456551 0.524069 0.591529 0.046 Uiso 1 1 calc R U . . .
H7B H 0.324450 0.482420 0.627923 0.046 Uiso 1 1 calc R U . . .
H7C H 0.486946 0.493896 0.653115 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4186(3) 0.5944(2) 0.47423(13) 0.0134(7) Uani 1 1 d . . . . .
C9 C 0.3370(3) 0.5089(2) 0.44907(13) 0.0137(6) Uani 1 1 d . . . . .
H9 H 0.230729 0.527398 0.444186 0.016 Uiso 1 1 calc R U . . .
C10 C 0.4046(3) 0.4888(2) 0.39201(13) 0.0147(7) Uani 1 1 d . . . . .
H10 H 0.391170 0.548509 0.369868 0.018 Uiso 1 1 calc R U . . .
C11 C 0.3243(3) 0.4088(2) 0.36349(13) 0.0131(6) Uani 1 1 d . . . . .
C12 C 0.3052(3) 0.3135(2) 0.36294(13) 0.0138(7) Uani 1 1 d . . . . .
C13 C 0.2169(4) 0.1628(3) 0.44699(16) 0.0275(9) Uani 1 1 d . . . . .
H13A H 0.241585 0.202127 0.478709 0.041 Uiso 1 1 calc R U . . .
H13B H 0.225574 0.094370 0.456314 0.041 Uiso 1 1 calc R U . . .
H13C H 0.115025 0.176704 0.435584 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5306(5) 0.9308(3) 0.44179(16) 0.0290(9) Uani 1 1 d . . . . .
H14A H 0.486014 0.967847 0.471394 0.043 Uiso 1 1 calc R U . . .
H14B H 0.538431 0.971510 0.409486 0.043 Uiso 1 1 calc R U . . .
H14C H 0.629592 0.908947 0.452581 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3432(4) 0.4217(2) 0.48668(14) 0.0173(7) Uani 1 1 d . . . . .
H15A H 0.446859 0.403797 0.493017 0.026 Uiso 1 1 calc R U . . .
H15B H 0.290781 0.367539 0.469906 0.026 Uiso 1 1 calc R U . . .
H15C H 0.296031 0.437849 0.521273 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5744(3) 0.4670(2) 0.39424(15) 0.0181(7) Uani 1 1 d . . . . .
H16A H 0.609338 0.473086 0.432114 0.022 Uiso 1 1 calc R U . . .
H16B H 0.591992 0.399765 0.382440 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6629(4) 0.5347(3) 0.35856(19) 0.0354(10) Uani 1 1 d . . . . .
H17A H 0.627716 0.529644 0.321106 0.053 Uiso 1 1 calc R U . . .
H17B H 0.768079 0.517136 0.360122 0.053 Uiso 1 1 calc R U . . .
H17C H 0.650289 0.601042 0.371359 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5319(4) 0.3315(3) 0.28081(15) 0.0261(8) Uani 1 1 d . . . . .
C19 C 0.3386(4) 0.4768(3) 0.25161(15) 0.0237(8) Uani 1 1 d . . . . .
C20 C 0.2640(4) 0.2716(3) 0.24150(14) 0.0190(8) Uani 1 1 d . . . . .
C21 C 0.0226(3) 0.3982(3) 0.40751(15) 0.0199(8) Uani 1 1 d . . . . .
C22 C 0.0074(4) 0.2737(3) 0.32379(14) 0.0192(8) Uani 1 1 d . . . . .
C23 C 0.0483(4) 0.4827(3) 0.30706(16) 0.0248(9) Uani 1 1 d . . . . .
C24 C 0.5431(4) 0.1941(3) 0.41437(17) 0.0255(8) Uani 1 1 d . . . . .
H24A H 0.609429 0.202147 0.383256 0.038 Uiso 1 1 calc R U . . .
H24B H 0.566116 0.133348 0.432834 0.038 Uiso 1 1 calc R U . . .
H24C H 0.556799 0.247922 0.439576 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3226(4) 0.0996(2) 0.33632(15) 0.0232(8) Uani 1 1 d . . . . .
H25A H 0.223375 0.105841 0.320558 0.035 Uiso 1 1 calc R U . . .
H25B H 0.334230 0.035074 0.351864 0.035 Uiso 1 1 calc R U . . .
H25C H 0.397334 0.109533 0.308041 0.035 Uiso 1 1 calc R U . . .
H1 H 0.286(4) 0.683(3) 0.4453(16) 0.016(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.4774(6) . ?
Co1 C11 1.982(3) . ?
Co1 C12 2.000(3) . ?
Co1 C18 1.785(4) . ?
Co1 C19 1.823(4) . ?
Co1 C20 1.835(4) . ?
Co2 C11 1.988(3) . ?
Co2 C12 1.990(3) . ?
Co2 C21 1.789(4) . ?
Co2 C22 1.823(4) . ?
Co2 C23 1.817(4) . ?
Si1 C12 1.860(3) . ?
Si1 C13 1.868(4) . ?
Si1 C24 1.863(3) . ?
Si1 C25 1.863(4) . ?
O1 C2 1.347(4) . ?
O1 C3 1.454(4) . ?
O2 N2 1.395(4) . ?
O2 C7 1.425(5) . ?
O3 C2 1.227(4) . ?
O4 C8 1.236(4) . ?
O5 C18 1.143(4) . ?
O6 C19 1.127(4) . ?
O7 C20 1.125(4) . ?
O8 C21 1.134(4) . ?
O9 C22 1.136(4) . ?
O10 C23 1.127(5) . ?
N1 C4 1.453(4) . ?
N1 C8 1.342(4) . ?
N1 H1 0.81(4) . ?
N2 C1 1.464(5) . ?
N2 C2 1.343(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(5) . ?
C4 H4 1.0000 . ?
C4 C5 1.544(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.527(5) . ?
C5 C14 1.534(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.528(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.560(5) . ?
C9 C15 1.526(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.500(5) . ?
C10 C16 1.563(4) . ?
C11 C12 1.333(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C11 Co1 Co2 51.50(9) . . ?
C11 Co1 C12 39.12(13) . . ?
C12 Co1 Co2 51.44(8) . . ?
C18 Co1 Co2 150.41(12) . . ?
C18 Co1 C11 103.97(15) . . ?
C18 Co1 C12 99.43(15) . . ?
C18 Co1 C19 99.86(17) . . ?
C18 Co1 C20 98.06(16) . . ?
C19 Co1 Co2 100.81(11) . . ?
C19 Co1 C11 100.20(15) . . ?
C19 Co1 C12 138.37(15) . . ?
C19 Co1 C20 106.74(17) . . ?
C20 Co1 Co2 95.99(10) . . ?
C20 Co1 C11 141.46(14) . . ?
C20 Co1 C12 106.59(15) . . ?
C11 Co2 Co1 51.28(9) . . ?
C11 Co2 C12 39.16(13) . . ?
C12 Co2 Co1 51.79(9) . . ?
C21 Co2 Co1 152.69(11) . . ?
C21 Co2 C11 101.83(14) . . ?
C21 Co2 C12 105.71(14) . . ?
C21 Co2 C22 96.55(16) . . ?
C21 Co2 C23 99.54(16) . . ?
C22 Co2 Co1 102.00(11) . . ?
C22 Co2 C11 137.76(14) . . ?
C22 Co2 C12 99.27(14) . . ?
C23 Co2 Co1 93.45(11) . . ?
C23 Co2 C11 105.59(15) . . ?
C23 Co2 C12 139.83(15) . . ?
C23 Co2 C22 108.40(17) . . ?
C12 Si1 C13 109.90(16) . . ?
C12 Si1 C24 107.06(15) . . ?
C12 Si1 C25 109.65(16) . . ?
C24 Si1 C13 111.39(19) . . ?
C25 Si1 C13 108.26(18) . . ?
C25 Si1 C24 110.58(17) . . ?
C2 O1 C3 115.0(3) . . ?
N2 O2 C7 108.7(3) . . ?
C4 N1 H1 120(3) . . ?
C8 N1 C4 123.4(3) . . ?
C8 N1 H1 117(3) . . ?
O2 N2 C1 114.9(3) . . ?
C2 N2 O2 118.4(3) . . ?
C2 N2 C1 121.7(3) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 O1 124.2(3) . . ?
O3 C2 N2 122.5(3) . . ?
N2 C2 O1 113.3(3) . . ?
O1 C3 H3A 109.7 . . ?
O1 C3 H3B 109.7 . . ?
O1 C3 C4 110.0(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N1 C4 C3 110.9(3) . . ?
N1 C4 H4 107.7 . . ?
N1 C4 C5 111.0(3) . . ?
C3 C4 H4 107.7 . . ?
C3 C4 C5 111.6(3) . . ?
C5 C4 H4 107.7 . . ?
C4 C5 H5 108.8 . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 H5 108.8 . . ?
C6 C5 C14 107.9(3) . . ?
C14 C5 C4 110.5(3) . . ?
C14 C5 H5 108.8 . . ?
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 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 N1 122.8(3) . . ?
O4 C8 C9 121.9(3) . . ?
N1 C8 C9 115.3(3) . . ?
C8 C9 H9 108.2 . . ?
C8 C9 C10 108.5(2) . . ?
C10 C9 H9 108.2 . . ?
C15 C9 C8 110.5(3) . . ?
C15 C9 H9 108.2 . . ?
C15 C9 C10 113.2(3) . . ?
C9 C10 H10 107.3 . . ?
C9 C10 C16 112.7(3) . . ?
C11 C10 C9 111.6(3) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C16 110.3(3) . . ?
C16 C10 H10 107.3 . . ?
Co1 C11 Co2 77.22(12) . . ?
C10 C11 Co1 130.3(2) . . ?
C10 C11 Co2 136.4(2) . . ?
C12 C11 Co1 71.2(2) . . ?
C12 C11 Co2 70.50(19) . . ?
C12 C11 C10 143.2(3) . . ?
Co2 C12 Co1 76.77(12) . . ?
Si1 C12 Co1 127.86(18) . . ?
Si1 C12 Co2 132.21(17) . . ?
C11 C12 Co1 69.7(2) . . ?
C11 C12 Co2 70.34(19) . . ?
C11 C12 Si1 150.5(3) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.2 . . ?
C10 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C10 112.1(3) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 Co1 179.6(4) . . ?
O6 C19 Co1 177.7(4) . . ?
O7 C20 Co1 179.1(3) . . ?
O8 C21 Co2 178.4(3) . . ?
O9 C22 Co2 176.0(3) . . ?
O10 C23 Co2 177.8(4) . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C11 C12 Co2 -82.70(9) . . . . ?
Co1 C11 C12 Si1 132.5(5) . . . . ?
Co2 C11 C12 Co1 82.70(9) . . . . ?
Co2 C11 C12 Si1 -144.8(5) . . . . ?
O1 C3 C4 N1 56.5(3) . . . . ?
O1 C3 C4 C5 -179.2(2) . . . . ?
O2 N2 C2 O1 -10.6(4) . . . . ?
O2 N2 C2 O3 170.4(3) . . . . ?
O4 C8 C9 C10 -90.0(4) . . . . ?
O4 C8 C9 C15 34.7(4) . . . . ?
N1 C4 C5 C6 -50.2(4) . . . . ?
N1 C4 C5 C14 -170.7(3) . . . . ?
N1 C8 C9 C10 88.4(3) . . . . ?
N1 C8 C9 C15 -147.0(3) . . . . ?
C1 N2 C2 O1 -164.3(3) . . . . ?
C1 N2 C2 O3 16.6(5) . . . . ?
C2 O1 C3 C4 87.8(3) . . . . ?
C3 O1 C2 O3 8.5(5) . . . . ?
C3 O1 C2 N2 -170.6(3) . . . . ?
C3 C4 C5 C6 -174.5(3) . . . . ?
C3 C4 C5 C14 65.1(4) . . . . ?
C4 N1 C8 O4 5.8(5) . . . . ?
C4 N1 C8 C9 -172.5(3) . . . . ?
C7 O2 N2 C1 -87.8(4) . . . . ?
C7 O2 N2 C2 116.7(4) . . . . ?
C8 N1 C4 C3 -100.6(3) . . . . ?
C8 N1 C4 C5 134.8(3) . . . . ?
C8 C9 C10 C11 -177.0(3) . . . . ?
C8 C9 C10 C16 58.3(3) . . . . ?
C9 C10 C11 Co1 171.2(2) . . . . ?
C9 C10 C11 Co2 53.1(4) . . . . ?
C9 C10 C11 C12 -73.5(6) . . . . ?
C9 C10 C16 C17 -123.7(3) . . . . ?
C10 C11 C12 Co1 -133.2(5) . . . . ?
C10 C11 C12 Co2 144.1(5) . . . . ?
C10 C11 C12 Si1 -0.8(9) . . . . ?
C11 C10 C16 C17 110.9(3) . . . . ?
C13 Si1 C12 Co1 -152.3(2) . . . . ?
C13 Si1 C12 Co2 -44.0(3) . . . . ?
C13 Si1 C12 C11 88.9(6) . . . . ?
C15 C9 C10 C11 60.0(3) . . . . ?
C15 C9 C10 C16 -64.7(3) . . . . ?
C16 C10 C11 Co1 -62.7(4) . . . . ?
C16 C10 C11 Co2 179.1(3) . . . . ?
C16 C10 C11 C12 52.5(6) . . . . ?
C24 Si1 C12 Co1 86.6(2) . . . . ?
C24 Si1 C12 Co2 -165.1(2) . . . . ?
C24 Si1 C12 C11 -32.2(6) . . . . ?
C25 Si1 C12 Co1 -33.4(2) . . . . ?
C25 Si1 C12 Co2 74.9(3) . . . . ?
C25 Si1 C12 C11 -152.2(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_ncsu_pn36_a
_database_code_depnum_ccdc_archive 'CCDC 2287124'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Department of Chemistry, The University of Tennessee
United States of America
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H36 N2 O4 Si'
_chemical_formula_sum            'C19 H36 N2 O4 Si'
_chemical_formula_weight         384.59
_chemical_absolute_configuration syn
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5029(4)
_cell_length_b                   44.825(2)
_cell_length_c                   11.1259(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.692(3)
_cell_angle_gamma                90
_cell_volume                     4739.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      67.64
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.8866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1630
0.00 0.00 -1.00 0.0680
0.00 0.00 1.00 0.0310
0.00 -1.00 0.00 0.0100
0.00 1.00 0.00 0.0220
1.00 0.00 0.00 0.1530

_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            60586
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.945
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                13934
_reflns_number_total             16704
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 5558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         16704
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.027
_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)+(0.1540P)²+1.5583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Si4-C9 \\sim Si4A-C9A
 with sigma of 0.02
 Si4-C69 \\sim Si4A-C69
 with sigma of 0.02
 C9-C69 \\sim C9A-C69
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C74) = Uanis(C9A)
4. Others
 Fixed Sof: Si4(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) H62(0.5) H62A(0.5)
 H74A(0.5) H74B(0.5) H74C(0.5) H74D(0.5) H74E(0.5) H74F(0.5) H75A(0.5)
 H75B(0.5) H75C(0.5) H75D(0.5) H75E(0.5) H75F(0.5) O14(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C63(0.5) H63(0.5) C64A(0.5) H64A(0.5) H64B(0.5) H64C(0.5)
 C70(0.5) H70A(0.5) H70B(0.5) H70C(0.5) C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5)
 O10(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C64(0.5) H64D(0.5) H64E(0.5)
 H64F(0.5) C77(0.5) H77(0.5) C78(0.5) H78A(0.5) H78B(0.5) H78C(0.5) C79(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5) Si4A(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C33(H33),
 C34(H34), C47(H47), C48(H48), C51(H51), C52(H52), C62(H62), C62(H62A),
 C66(H66), C67(H67), C63(H63), C77(H77)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B), C38(H38A,H38B), C41(H41A,H41B), C46(H46A,
 H46B), C55(H55A,H55B), C61(H61A,H61B), C72(H72A,H72B)
5.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N5(H5), N6(H6)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C4(H4A,H4B,H4C), C28(H28A,H28B,H28C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C5(H5A,
 H5B,H5C), C7(H7A,H7B,H7C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C76(H76A,H76B,H76C), C9(H9A,H9B,H9C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
  C74(H74A,H74B,H74C), C74(H74D,H74E,H74F), C75(H75A,H75B,H75C), C75(H75D,H75E,
 H75F), C10(H10A,H10B,H10C), C64A(H64A,H64B,H64C), C70(H70A,H70B,H70C),
 C80(H80A,H80B,H80C), C59(H59A,H59B,H59C), C64(H64D,H64E,H64F), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C9A(H9AA,H9AB,H9AC)
;
_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
Si1 Si -0.0889(2) 0.71603(4) 0.51436(18) 0.0674(4) Uani 1 1 d . . . . .
O1 O -0.0679(10) 0.55437(15) 1.1559(5) 0.114(2) Uani 1 1 d . . . . .
O6 O 0.0933(4) 0.60619(12) 0.7272(4) 0.0730(12) Uani 1 1 d . . . . .
O7 O -0.1031(9) 0.57145(11) 0.9709(5) 0.097(2) Uani 1 1 d . . . . .
O8 O -0.0630(9) 0.52104(14) 0.8744(5) 0.103(2) Uani 1 1 d . . . . .
N1 N -0.0701(8) 0.52312(15) 0.9979(5) 0.0824(17) Uani 1 1 d . . . . .
N7 N -0.1170(5) 0.61838(10) 0.8088(4) 0.0494(10) Uani 1 1 d . . . . .
H7 H -0.207344 0.621273 0.794908 0.059 Uiso 1 1 calc R U . . .
C1 C -0.0416(6) 0.64913(14) 0.5081(5) 0.0576(13) Uani 1 1 d . . . . .
C2 C -0.0352(5) 0.60935(12) 0.7194(5) 0.0492(11) Uani 1 1 d . . . . .
C11 C -0.1318(13) 0.7278(2) 0.3560(10) 0.106(3) Uani 1 1 d . . . . .
H11A H -0.056280 0.721327 0.302667 0.159 Uiso 1 1 calc R U . . .
H11B H -0.140752 0.749529 0.352533 0.159 Uiso 1 1 calc R U . . .
H11C H -0.220672 0.718561 0.330180 0.159 Uiso 1 1 calc R U . . .
C12 C -0.0557(7) 0.67562(16) 0.5137(6) 0.0667(16) Uani 1 1 d . . . . .
C13 C -0.0338(6) 0.61677(14) 0.4972(5) 0.0579(13) Uani 1 1 d . . . . .
H13 H 0.067660 0.610855 0.501402 0.069 Uiso 1 1 calc R U . . .
C14 C -0.1102(6) 0.60170(12) 0.6035(5) 0.0515(12) Uani 1 1 d . . . . .
H14 H -0.208933 0.609378 0.606663 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0596(9) 0.62357(16) 0.9298(6) 0.0719(17) Uani 1 1 d . . . . .
H15 H 0.043272 0.618990 0.926840 0.086 Uiso 1 1 calc R U . . .
C16 C -0.0730(11) 0.65517(19) 0.9725(8) 0.089(2) Uani 1 1 d . . . . .
H16 H -0.031989 0.656255 1.055568 0.106 Uiso 1 1 calc R U . . .
C17 C -0.2179(12) 0.6645(2) 0.9785(12) 0.114(3) Uani 1 1 d . . . . .
H17A H -0.261261 0.663359 0.898282 0.171 Uiso 1 1 calc R U . . .
H17B H -0.222194 0.685141 1.007654 0.171 Uiso 1 1 calc R U . . .
H17C H -0.268740 0.651467 1.033679 0.171 Uiso 1 1 calc R U . . .
C18 C 0.0677(10) 0.7361(2) 0.5709(11) 0.098(3) Uani 1 1 d . . . . .
H18A H 0.150028 0.730074 0.524545 0.147 Uiso 1 1 calc R U . . .
H18B H 0.083410 0.731160 0.655893 0.147 Uiso 1 1 calc R U . . .
H18C H 0.052952 0.757600 0.562491 0.147 Uiso 1 1 calc R U . . .
C19 C -0.2422(10) 0.7235(2) 0.6110(12) 0.109(3) Uani 1 1 d . . . . .
H19A H -0.263711 0.744837 0.609739 0.163 Uiso 1 1 calc R U . . .
H19B H -0.220235 0.717242 0.693554 0.163 Uiso 1 1 calc R U . . .
H19C H -0.323733 0.712228 0.580827 0.163 Uiso 1 1 calc R U . . .
C20 C -0.0939(9) 0.60705(19) 0.3723(6) 0.080(2) Uani 1 1 d . . . . .
H20A H -0.041829 0.617765 0.308925 0.096 Uiso 1 1 calc R U . . .
H20B H -0.076107 0.585459 0.361611 0.096 Uiso 1 1 calc R U . . .
C21 C -0.2502(9) 0.6128(2) 0.3541(7) 0.087(2) Uani 1 1 d . . . . .
H21A H -0.277811 0.607506 0.271684 0.130 Uiso 1 1 calc R U . . .
H21B H -0.269993 0.634003 0.367936 0.130 Uiso 1 1 calc R U . . .
H21C H -0.303664 0.600714 0.410893 0.130 Uiso 1 1 calc R U . . .
C22 C -0.1138(10) 0.56771(15) 0.5932(8) 0.082(2) Uani 1 1 d . . . . .
H22A H -0.168165 0.561980 0.521412 0.123 Uiso 1 1 calc R U . . .
H22B H -0.157892 0.559263 0.664671 0.123 Uiso 1 1 calc R U . . .
H22C H -0.017481 0.560089 0.586760 0.123 Uiso 1 1 calc R U . . .
C23 C -0.1242(13) 0.60170(18) 1.0179(7) 0.097(3) Uani 1 1 d . . . . .
H23A H -0.078350 0.603715 1.097866 0.117 Uiso 1 1 calc R U . . .
H23B H -0.225930 0.605809 1.026445 0.117 Uiso 1 1 calc R U . . .
C24 C -0.0795(10) 0.55076(18) 1.0488(6) 0.080(2) Uani 1 1 d . . . . .
C25 C -0.1983(16) 0.5096(3) 0.8315(13) 0.135(5) Uani 1 1 d . . . . .
H25A H -0.202707 0.510878 0.743634 0.203 Uiso 1 1 calc R U . . .
H25B H -0.274346 0.521569 0.865738 0.203 Uiso 1 1 calc R U . . .
H25C H -0.208657 0.488788 0.856459 0.203 Uiso 1 1 calc R U . . .
C26 C 0.0128(12) 0.6763(2) 0.8917(10) 0.099(3) Uani 1 1 d . . . . .
H26A H 0.106513 0.667842 0.878836 0.148 Uiso 1 1 calc R U . . .
H26B H 0.022163 0.695817 0.930849 0.148 Uiso 1 1 calc R U . . .
H26C H -0.035734 0.678722 0.814057 0.148 Uiso 1 1 calc R U . . .
C27 C 0.0013(18) 0.4984(2) 1.0611(9) 0.128(5) Uani 1 1 d . . . . .
H27A H -0.063996 0.481659 1.069558 0.191 Uiso 1 1 calc R U . . .
H27B H 0.032473 0.505150 1.140864 0.191 Uiso 1 1 calc R U . . .
H27C H 0.083089 0.492021 1.014805 0.191 Uiso 1 1 calc R U . . .
Si2 Si 0.3626(2) 0.67033(6) 1.1691(2) 0.0847(6) Uani 1 1 d . . . . .
O2 O 0.5450(8) 0.51944(15) 0.6037(6) 0.1004(18) Uani 1 1 d . . . . .
O9 O 0.5929(4) 0.61675(17) 0.7613(5) 0.0939(19) Uani 1 1 d . . . . .
O11 O 0.3828(12) 0.5639(3) 0.3848(9) 0.141(3) Uani 1 1 d . . . . .
O17 O 0.3517(6) 0.54842(11) 0.6087(4) 0.0791(13) Uani 1 1 d . . . . .
N2 N 0.4580(10) 0.54027(18) 0.4365(7) 0.098(2) Uani 1 1 d . . . . .
N8 N 0.3777(5) 0.59600(14) 0.7774(5) 0.0643(13) Uani 1 1 d . . . . .
H8 H 0.286615 0.599601 0.776864 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4225(7) 0.6702(2) 0.9030(8) 0.0784(19) Uani 1 1 d . . . . .
C4 C 0.2705(17) 0.5627(3) 0.9925(9) 0.126(4) Uani 1 1 d . . . . .
H4A H 0.239721 0.583223 0.976237 0.190 Uiso 1 1 calc R U . . .
H4B H 0.271834 0.559224 1.079469 0.190 Uiso 1 1 calc R U . . .
H4C H 0.205257 0.548716 0.953626 0.190 Uiso 1 1 calc R U . . .
C28 C 0.2256(12) 0.6987(3) 1.1925(12) 0.134(5) Uani 1 1 d . . . . .
H28A H 0.269744 0.718331 1.201954 0.201 Uiso 1 1 calc R U . . .
H28B H 0.172838 0.693852 1.265090 0.201 Uiso 1 1 calc R U . . .
H28C H 0.161351 0.699012 1.122981 0.201 Uiso 1 1 calc R U . . .
C29 C 0.3975(8) 0.6689(2) 1.0071(8) 0.083(2) Uani 1 1 d . . . . .
C30 C 0.4485(7) 0.6742(2) 0.7737(8) 0.084(2) Uani 1 1 d . . . . .
H30 H 0.552370 0.675854 0.762113 0.101 Uiso 1 1 calc R U . . .
C31 C 0.3952(6) 0.64620(18) 0.7033(6) 0.0701(18) Uani 1 1 d . . . . .
H31 H 0.291149 0.644503 0.714016 0.084 Uiso 1 1 calc R U . . .
C32 C 0.4634(6) 0.6182(2) 0.7505(6) 0.0720(19) Uani 1 1 d . . . . .
C33 C 0.4254(9) 0.5654(2) 0.8083(7) 0.086(2) Uani 1 1 d . . . . .
H33 H 0.526144 0.563316 0.784851 0.103 Uiso 1 1 calc R U . . .
C34 C 0.4128(16) 0.5583(3) 0.9448(9) 0.125(5) Uani 1 1 d . . . . .
H34 H 0.433922 0.536556 0.953767 0.149 Uiso 1 1 calc R U . . .
C35 C 0.5132(16) 0.5736(3) 1.0186(11) 0.127(4) Uani 1 1 d . . . . .
H35A H 0.608348 0.569176 0.990650 0.190 Uiso 1 1 calc R U . . .
H35B H 0.503922 0.567012 1.102086 0.190 Uiso 1 1 calc R U . . .
H35C H 0.496264 0.595139 1.013658 0.190 Uiso 1 1 calc R U . . .
C36 C 0.3020(16) 0.6337(3) 1.2215(9) 0.125(4) Uani 1 1 d . . . . .
H36A H 0.265917 0.635509 1.303290 0.188 Uiso 1 1 calc R U . . .
H36B H 0.380882 0.619571 1.221258 0.188 Uiso 1 1 calc R U . . .
H36C H 0.227073 0.626366 1.167864 0.188 Uiso 1 1 calc R U . . .
C37 C 0.5270(9) 0.6829(2) 1.2476(8) 0.094(3) Uani 1 1 d . . . . .
H37A H 0.562813 0.700888 1.208439 0.141 Uiso 1 1 calc R U . . .
H37B H 0.597971 0.667062 1.243664 0.141 Uiso 1 1 calc R U . . .
H37C H 0.506533 0.687293 1.331870 0.141 Uiso 1 1 calc R U . . .
C38 C 0.3808(12) 0.7023(3) 0.7277(13) 0.117(4) Uani 1 1 d . . . . .
H38A H 0.277306 0.699856 0.730392 0.140 Uiso 1 1 calc R U . . .
H38B H 0.406783 0.705024 0.642545 0.140 Uiso 1 1 calc R U . . .
C39 C 0.4206(18) 0.7301(3) 0.7965(18) 0.163(7) Uani 1 1 d . . . . .
H39A H 0.384420 0.747643 0.753798 0.245 Uiso 1 1 calc R U . . .
H39B H 0.523351 0.731388 0.803411 0.245 Uiso 1 1 calc R U . . .
H39C H 0.380031 0.729253 0.876983 0.245 Uiso 1 1 calc R U . . .
C40 C 0.4251(12) 0.6478(3) 0.5700(9) 0.117(4) Uani 1 1 d . . . . .
H40A H 0.368056 0.663669 0.533322 0.176 Uiso 1 1 calc R U . . .
H40B H 0.401455 0.628678 0.532276 0.176 Uiso 1 1 calc R U . . .
H40C H 0.525070 0.652133 0.558321 0.176 Uiso 1 1 calc R U . . .
C41 C 0.3402(10) 0.54395(19) 0.7375(7) 0.084(2) Uani 1 1 d . . . . .
H41A H 0.371003 0.523437 0.757647 0.100 Uiso 1 1 calc R U . . .
H41B H 0.240267 0.545901 0.760407 0.100 Uiso 1 1 calc R U . . .
C42 C 0.4584(10) 0.53521(18) 0.5543(7) 0.080(2) Uani 1 1 d . . . . .
C43 C 0.262(2) 0.5537(5) 0.3559(18) 0.214(12) Uani 1 1 d . . . . .
H43A H 0.254370 0.552148 0.268181 0.321 Uiso 1 1 calc R U . . .
H43B H 0.189175 0.567291 0.385267 0.321 Uiso 1 1 calc R U . . .
H43C H 0.249378 0.533981 0.391881 0.321 Uiso 1 1 calc R U . . .
C44 C 0.5734(18) 0.5294(4) 0.3552(11) 0.155(6) Uani 1 1 d . . . . .
H44A H 0.539983 0.529740 0.271537 0.233 Uiso 1 1 calc R U . . .
H44B H 0.599309 0.508911 0.377413 0.233 Uiso 1 1 calc R U . . .
H44C H 0.655843 0.542359 0.363910 0.233 Uiso 1 1 calc R U . . .
Si3 Si 0.1000(2) 0.28561(5) 0.9753(2) 0.0865(6) Uani 1 1 d . . . . .
O3 O 0.0598(19) 0.4983(3) 0.3978(10) 0.174(5) Uani 1 1 d . . . . .
O4 O 0.0886(7) 0.42505(15) 0.4893(5) 0.0922(17) Uani 1 1 d . . . . .
O12 O 0.0154(8) 0.44355(15) 0.3105(5) 0.1010(19) Uani 1 1 d . . . . .
O13 O 0.2600(4) 0.39588(12) 0.7354(5) 0.0701(12) Uani 1 1 d . . . . .
N5 N 0.0537(5) 0.37934(12) 0.6551(4) 0.0568(11) Uani 1 1 d . . . . .
H5 H -0.035206 0.375295 0.668999 0.068 Uiso 1 1 calc R U . . .
N12 N 0.0745(13) 0.4738(2) 0.4675(9) 0.123(3) Uani 1 1 d . . . . .
C5 C -0.0515(12) 0.2787(3) 0.8759(19) 0.155(6) Uani 1 1 d . . . . .
H5A H -0.137429 0.285756 0.914631 0.233 Uiso 1 1 calc R U . . .
H5B H -0.059414 0.257272 0.859937 0.233 Uiso 1 1 calc R U . . .
H5C H -0.038762 0.289406 0.800012 0.233 Uiso 1 1 calc R U . . .
C6 C 0.1472(6) 0.35265(17) 0.9652(5) 0.0620(15) Uani 1 1 d . . . . .
C7 C 0.0319(8) 0.43093(15) 0.8653(8) 0.0758(19) Uani 1 1 d . . . . .
H7A H 0.121967 0.441261 0.876903 0.114 Uiso 1 1 calc R U . . .
H7B H -0.030252 0.435540 0.932403 0.114 Uiso 1 1 calc R U . . .
H7C H -0.012151 0.437550 0.789814 0.114 Uiso 1 1 calc R U . . .
C8 C 0.0571(11) 0.4473(2) 0.4115(8) 0.095(3) Uani 1 1 d . . . . .
C45 C -0.0784(18) 0.5039(4) 0.3899(15) 0.137(5) Uani 1 1 d . . . . .
H45A H -0.096548 0.518208 0.324995 0.205 Uiso 1 1 calc R U . . .
H45B H -0.110883 0.512232 0.466127 0.205 Uiso 1 1 calc R U . . .
H45C H -0.129029 0.485284 0.372873 0.205 Uiso 1 1 calc R U . . .
C46 C 0.0507(13) 0.3954(2) 0.4466(7) 0.098(3) Uani 1 1 d . . . . .
H46A H 0.090729 0.391824 0.366122 0.118 Uiso 1 1 calc R U . . .
H46B H -0.052917 0.393368 0.440787 0.118 Uiso 1 1 calc R U . . .
C47 C 0.1095(8) 0.37385(19) 0.5353(6) 0.0750(18) Uani 1 1 d . . . . .
H47 H 0.213161 0.377627 0.540238 0.090 Uiso 1 1 calc R U . . .
C48 C 0.0906(10) 0.3415(2) 0.4935(8) 0.092(2) Uani 1 1 d . . . . .
H48 H 0.124741 0.340839 0.408832 0.110 Uiso 1 1 calc R U . . .
C49 C -0.0533(11) 0.3328(3) 0.4883(11) 0.106(3) Uani 1 1 d . . . . .
H49A H -0.093328 0.333888 0.568985 0.159 Uiso 1 1 calc R U . . .
H49B H -0.060364 0.312290 0.458306 0.159 Uiso 1 1 calc R U . . .
H49C H -0.105265 0.346197 0.434227 0.159 Uiso 1 1 calc R U . . .
C50 C 0.1338(5) 0.39033(13) 0.7444(5) 0.0518(12) Uani 1 1 d . . . . .
C51 C 0.0573(5) 0.39734(13) 0.8602(5) 0.0519(12) Uani 1 1 d . . . . .
H51 H -0.035915 0.386986 0.858311 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1442(6) 0.38533(15) 0.9689(6) 0.0628(15) Uani 1 1 d . . . . .
H52 H 0.242990 0.392760 0.961616 0.075 Uiso 1 1 calc R U . . .
C53 C 0.1388(7) 0.32598(18) 0.9659(6) 0.0706(17) Uani 1 1 d . . . . .
C54 C 0.1867(10) 0.3217(3) 0.5643(11) 0.105(3) Uani 1 1 d . . . . .
H54A H 0.272753 0.332691 0.585403 0.158 Uiso 1 1 calc R U . . .
H54B H 0.210712 0.304207 0.516119 0.158 Uiso 1 1 calc R U . . .
H54C H 0.139704 0.315350 0.637846 0.158 Uiso 1 1 calc R U . . .
C55 C 0.0885(11) 0.3950(3) 1.0913(8) 0.106(3) Uani 1 1 d . . . . .
H55A H 0.091496 0.417082 1.096693 0.128 Uiso 1 1 calc R U . . .
H55B H 0.150438 0.386915 1.155504 0.128 Uiso 1 1 calc R U . . .
C56 C -0.0700(11) 0.3839(3) 1.1129(9) 0.111(3) Uani 1 1 d . . . . .
H56A H -0.131440 0.391535 1.048540 0.166 Uiso 1 1 calc R U . . .
H56B H -0.102625 0.391307 1.190552 0.166 Uiso 1 1 calc R U . . .
H56C H -0.072486 0.362037 1.112630 0.166 Uiso 1 1 calc R U . . .
C57 C 0.2559(10) 0.2636(2) 0.9344(10) 0.097(3) Uani 1 1 d . . . . .
H57A H 0.233217 0.242336 0.937923 0.145 Uiso 1 1 calc R U . . .
H57B H 0.333174 0.268033 0.990755 0.145 Uiso 1 1 calc R U . . .
H57C H 0.284300 0.268865 0.852643 0.145 Uiso 1 1 calc R U . . .
C58 C 0.0490(19) 0.2758(4) 1.1293(16) 0.159(6) Uani 1 1 d . . . . .
H58A H -0.038946 0.285993 1.149131 0.239 Uiso 1 1 calc R U . . .
H58B H 0.123322 0.281974 1.185749 0.239 Uiso 1 1 calc R U . . .
H58C H 0.035329 0.254167 1.134940 0.239 Uiso 1 1 calc R U . . .
C76 C 0.1569(17) 0.4785(3) 0.5916(13) 0.135(4) Uani 1 1 d . . . . .
H76A H 0.238634 0.491409 0.578665 0.202 Uiso 1 1 calc R U . . .
H76B H 0.188628 0.459163 0.622724 0.202 Uiso 1 1 calc R U . . .
H76C H 0.094213 0.487895 0.649806 0.202 Uiso 1 1 calc R U . . .
Si4 Si 0.5572(10) 0.33186(19) 0.2889(8) 0.079(3) Uani 0.5 1 d D . P A 1
O5 O 0.5437(5) 0.44837(12) 0.8779(4) 0.0733(12) Uani 1 1 d . . . . .
O15 O 0.3513(6) 0.47626(12) 0.9097(5) 0.0803(13) Uani 1 1 d . . . . .
O16 O 0.7639(4) 0.37426(16) 0.7228(5) 0.0889(17) Uani 1 1 d . . . . .
N4 N 0.4813(9) 0.45896(17) 1.0670(6) 0.0867(19) Uani 1 1 d . . . . .
N6 N 0.5542(5) 0.39832(17) 0.7135(5) 0.0773(18) Uani 1 1 d . . . . .
H6 H 0.462339 0.396196 0.717452 0.093 Uiso 1 1 calc R U . . .
C9 C 0.536(4) 0.3704(5) 0.246(2) 0.159(15) Uani 0.5 1 d D . P A 1
H9A H 0.456150 0.378996 0.289646 0.239 Uiso 0.5 1 calc R U P A 1
H9B H 0.517178 0.371667 0.159505 0.239 Uiso 0.5 1 calc R U P A 1
H9C H 0.621582 0.381474 0.266306 0.239 Uiso 0.5 1 calc R U P A 1
C60 C 0.4504(9) 0.46235(16) 0.9481(7) 0.0724(17) Uani 1 1 d . . . . .
C61 C 0.5187(8) 0.4513(2) 0.7486(7) 0.0780(19) Uani 1 1 d . . . . .
H61A H 0.543849 0.471554 0.720982 0.094 Uiso 1 1 calc R U . . .
H61B H 0.418376 0.447563 0.728670 0.094 Uiso 1 1 calc R U . . .
C62 C 0.6110(7) 0.4282(2) 0.6897(8) 0.089(3) Uani 1 1 d . . . . .
H62 H 0.707154 0.429463 0.726941 0.107 Uiso 0.5 1 calc R U P B 1
H62A H 0.706640 0.429408 0.727944 0.107 Uiso 0.5 1 calc R U P C 2
C65 C 0.6333(6) 0.3747(2) 0.7290(6) 0.079(2) Uani 1 1 d . . . . .
C66 C 0.5564(6) 0.3455(2) 0.7611(6) 0.079(2) Uani 1 1 d . . . . .
H66 H 0.453549 0.348197 0.744451 0.095 Uiso 1 1 calc R U . . .
C67 C 0.6107(7) 0.3204(2) 0.6820(7) 0.083(2) Uani 1 1 d . . . . .
H67 H 0.714356 0.318647 0.696804 0.099 Uiso 1 1 calc R U . . .
C68 C 0.5887(7) 0.32691(19) 0.5537(7) 0.0750(18) Uani 1 1 d . . . . .
C69 C 0.5668(8) 0.3319(2) 0.4484(7) 0.082(2) Uani 1 1 d D . . . .
C71 C 0.5777(11) 0.3395(4) 0.8964(8) 0.126(5) Uani 1 1 d . . . . .
H71A H 0.677940 0.336348 0.913779 0.189 Uiso 1 1 calc R U . . .
H71B H 0.524757 0.321609 0.919082 0.189 Uiso 1 1 calc R U . . .
H71C H 0.543828 0.356609 0.942502 0.189 Uiso 1 1 calc R U . . .
C72 C 0.5428(11) 0.2896(3) 0.7110(12) 0.114(4) Uani 1 1 d . . . . .
H72A H 0.560620 0.284889 0.796744 0.136 Uiso 1 1 calc R U . . .
H72B H 0.439653 0.291133 0.698839 0.136 Uiso 1 1 calc R U . . .
C73 C 0.5974(19) 0.2645(3) 0.6353(16) 0.151(6) Uani 1 1 d . . . . .
H73A H 0.591879 0.270150 0.550297 0.226 Uiso 1 1 calc R U . . .
H73B H 0.540516 0.246625 0.648670 0.226 Uiso 1 1 calc R U . . .
H73C H 0.695619 0.260416 0.657676 0.226 Uiso 1 1 calc R U . . .
C74 C 0.3939(16) 0.3109(3) 0.2449(12) 0.131(4) Uani 1 1 d . . . . .
H74A H 0.311876 0.320503 0.280724 0.197 Uiso 0.5 1 calc R U P A 1
H74B H 0.401054 0.290281 0.273708 0.197 Uiso 0.5 1 calc R U P A 1
H74C H 0.383454 0.310918 0.157119 0.197 Uiso 0.5 1 calc R U P A 1
H74D H 0.433801 0.290743 0.248565 0.197 Uiso 0.5 1 calc R U P A 2
H74E H 0.357522 0.314743 0.163542 0.197 Uiso 0.5 1 calc R U P A 2
H74F H 0.317147 0.312557 0.302491 0.197 Uiso 0.5 1 calc R U P A 2
C75 C 0.7086(15) 0.3165(4) 0.2213(11) 0.152(6) Uani 1 1 d . . . . .
H75A H 0.733694 0.297747 0.261666 0.228 Uiso 0.5 1 calc R U P A 1
H75B H 0.787022 0.330581 0.228815 0.228 Uiso 0.5 1 calc R U P A 1
H75C H 0.688929 0.312582 0.136083 0.228 Uiso 0.5 1 calc R U P A 1
H75D H 0.701807 0.315023 0.133549 0.228 Uiso 0.5 1 calc R U P A 2
H75E H 0.708803 0.296397 0.256187 0.228 Uiso 0.5 1 calc R U P A 2
H75F H 0.795943 0.326775 0.243990 0.228 Uiso 0.5 1 calc R U P A 2
O14 O 0.4330(15) 0.4761(3) 1.1430(10) 0.080(3) Uani 0.5 1 d . . P D 1
C10 C 0.323(3) 0.4610(6) 1.179(3) 0.102(9) Uani 0.5 1 d . . P D 1
H10A H 0.250392 0.461274 1.115993 0.153 Uiso 0.5 1 calc R U P D 1
H10B H 0.286660 0.469999 1.252361 0.153 Uiso 0.5 1 calc R U P D 1
H10C H 0.351108 0.440281 1.195371 0.153 Uiso 0.5 1 calc R U P D 1
C63 C 0.619(2) 0.4417(6) 0.5505(16) 0.082(6) Uani 0.5 1 d . . P E 1
H63 H 0.635592 0.463600 0.543178 0.099 Uiso 0.5 1 calc R U P E 1
C64A C 0.7210(18) 0.4220(4) 0.4886(14) 0.081(4) Uani 0.5 1 d . . P E 1
H64A H 0.808291 0.420821 0.536219 0.122 Uiso 0.5 1 calc R U P E 1
H64B H 0.741398 0.430144 0.408979 0.122 Uiso 0.5 1 calc R U P E 1
H64C H 0.680757 0.401943 0.479757 0.122 Uiso 0.5 1 calc R U P E 1
C70 C 0.488(4) 0.4301(8) 0.493(3) 0.094(12) Uani 0.5 1 d . . P E 1
H70A H 0.471622 0.409593 0.519734 0.141 Uiso 0.5 1 calc R U P E 1
H70B H 0.497695 0.430513 0.405593 0.141 Uiso 0.5 1 calc R U P E 1
H70C H 0.408388 0.442675 0.516344 0.141 Uiso 0.5 1 calc R U P E 1
C80 C 0.643(3) 0.4527(9) 1.103(2) 0.104(9) Uani 0.5 1 d . . P D 1
H80A H 0.701549 0.469395 1.075200 0.156 Uiso 0.5 1 calc R U P D 1
H80B H 0.674603 0.434251 1.064376 0.156 Uiso 0.5 1 calc R U P D 1
H80C H 0.652484 0.450818 1.190155 0.156 Uiso 0.5 1 calc R U P D 1
O10 O 0.5578(18) 0.4382(4) 1.1150(13) 0.110(4) Uani 0.5 1 d . . P D 2
C59 C 0.359(5) 0.4738(9) 1.176(4) 0.16(2) Uani 0.5 1 d . . P D 2
H59A H 0.406063 0.475374 1.254553 0.245 Uiso 0.5 1 calc R U P D 2
H59B H 0.277896 0.460359 1.182183 0.245 Uiso 0.5 1 calc R U P D 2
H59C H 0.326870 0.493541 1.150016 0.245 Uiso 0.5 1 calc R U P D 2
C64 C 0.7382(18) 0.4530(4) 0.5327(18) 0.090(5) Uani 0.5 1 d . . P E 2
H64D H 0.688039 0.472138 0.535502 0.135 Uiso 0.5 1 calc R U P E 2
H64E H 0.778167 0.450296 0.452645 0.135 Uiso 0.5 1 calc R U P E 2
H64F H 0.813996 0.453003 0.593136 0.135 Uiso 0.5 1 calc R U P E 2
C77 C 0.6290(19) 0.4260(4) 0.5604(19) 0.070(5) Uani 0.5 1 d . . P E 2
H77 H 0.658141 0.405918 0.530369 0.084 Uiso 0.5 1 calc R U P E 2
C78 C 0.475(4) 0.4416(9) 0.488(4) 0.103(13) Uani 0.5 1 d . . P E 2
H78A H 0.411623 0.425469 0.463693 0.155 Uiso 0.5 1 calc R U P E 2
H78B H 0.503604 0.452969 0.417284 0.155 Uiso 0.5 1 calc R U P E 2
H78C H 0.427268 0.454847 0.544488 0.155 Uiso 0.5 1 calc R U P E 2
C79 C 0.693(4) 0.4539(14) 1.138(3) 0.149(16) Uani 0.5 1 d . . P D 2
H79A H 0.694810 0.472628 1.092481 0.224 Uiso 0.5 1 calc R U P D 2
H79B H 0.771488 0.441226 1.113150 0.224 Uiso 0.5 1 calc R U P D 2
H79C H 0.702703 0.458332 1.224193 0.224 Uiso 0.5 1 calc R U P D 2
Si4A Si 0.5397(13) 0.3400(3) 0.2846(7) 0.110(5) Uani 0.5 1 d D . P A 2
C9A C 0.448(4) 0.3728(6) 0.253(3) 0.131(4) Uani 0.5 1 d D . P A 2
H9AA H 0.381891 0.376874 0.317292 0.197 Uiso 0.5 1 calc R U P A 2
H9AB H 0.396540 0.370503 0.176468 0.197 Uiso 0.5 1 calc R U P A 2
H9AC H 0.514988 0.389337 0.246232 0.197 Uiso 0.5 1 calc R U 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
Si1 C11 1.879(10) . ?
Si1 C12 1.839(7) . ?
Si1 C18 1.843(9) . ?
Si1 C19 1.851(10) . ?
O1 C24 1.206(9) . ?
O6 C2 1.232(6) . ?
O7 C23 1.468(10) . ?
O7 C24 1.287(10) . ?
O8 N1 1.380(9) . ?
O8 C25 1.458(14) . ?
N1 C24 1.366(10) . ?
N1 C27 1.473(12) . ?
N7 H7 0.8800 . ?
N7 C2 1.333(7) . ?
N7 C15 1.464(8) . ?
C1 C12 1.197(10) . ?
C1 C13 1.458(9) . ?
C2 C14 1.506(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.550(8) . ?
C13 C20 1.559(9) . ?
C14 H14 1.0000 . ?
C14 C22 1.528(9) . ?
C15 H15 1.0000 . ?
C15 C16 1.500(11) . ?
C15 C23 1.521(11) . ?
C16 H16 1.0000 . ?
C16 C17 1.442(15) . ?
C16 C26 1.547(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Si2 C28 1.840(11) . ?
Si2 C29 1.838(10) . ?
Si2 C36 1.838(13) . ?
Si2 C37 1.868(9) . ?
O2 C42 1.211(10) . ?
O9 C32 1.237(8) . ?
O11 N2 1.396(13) . ?
O11 C43 1.27(2) . ?
O17 C41 1.453(9) . ?
O17 C42 1.327(11) . ?
N2 C42 1.330(11) . ?
N2 C44 1.511(16) . ?
N8 H8 0.8800 . ?
N8 C32 1.322(10) . ?
N8 C33 1.482(10) . ?
C3 C29 1.186(12) . ?
C3 C30 1.474(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C34 1.472(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.559(12) . ?
C30 C38 1.502(15) . ?
C31 H31 1.0000 . ?
C31 C32 1.505(11) . ?
C31 C40 1.515(12) . ?
C33 H33 1.0000 . ?
C33 C34 1.559(13) . ?
C33 C41 1.479(13) . ?
C34 H34 1.0000 . ?
C34 C35 1.426(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.51(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Si3 C5 1.831(13) . ?
Si3 C53 1.850(8) . ?
Si3 C57 1.841(11) . ?
Si3 C58 1.839(14) . ?
O3 N12 1.354(15) . ?
O3 C45 1.34(2) . ?
O4 C8 1.354(12) . ?
O4 C46 1.454(12) . ?
O12 C8 1.199(12) . ?
O13 C50 1.230(7) . ?
N5 H5 0.8800 . ?
N5 C47 1.462(8) . ?
N5 C50 1.337(8) . ?
N12 C8 1.348(14) . ?
N12 C76 1.594(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C52 1.466(10) . ?
C6 C53 1.198(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C51 1.526(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.486(12) . ?
C47 H47 1.0000 . ?
C47 C48 1.532(12) . ?
C48 H48 1.0000 . ?
C48 C49 1.423(14) . ?
C48 C54 1.490(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.520(8) . ?
C51 H51 1.0000 . ?
C51 C52 1.552(9) . ?
C52 H52 1.0000 . ?
C52 C55 1.531(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.607(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
Si4 C9 1.80(2) . ?
Si4 C69 1.776(12) . ?
Si4 C74 1.874(16) . ?
Si4 C75 1.771(17) . ?
O5 C60 1.343(9) . ?
O5 C61 1.461(9) . ?
O15 C60 1.203(10) . ?
O16 C65 1.245(7) . ?
N4 C60 1.361(11) . ?
N4 O14 1.234(14) . ?
N4 C80 1.61(3) . ?
N4 O10 1.291(16) . ?
N4 C59 1.82(3) . ?
N6 H6 0.8800 . ?
N6 C62 1.469(13) . ?
N6 C65 1.307(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.511(12) . ?
C62 H62 1.0000 . ?
C62 H62A 1.0000 . ?
C62 C63 1.67(2) . ?
C62 C77 1.45(2) . ?
C65 C66 1.544(13) . ?
C66 H66 1.0000 . ?
C66 C67 1.522(13) . ?
C66 C71 1.540(11) . ?
C67 H67 1.0000 . ?
C67 C68 1.469(11) . ?
C67 C72 1.560(15) . ?
C68 C69 1.208(11) . ?
C69 Si4A 1.873(12) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.502(19) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C74 Si4A 1.949(19) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75D 0.9800 . ?
C75 H75E 0.9800 . ?
C75 H75F 0.9800 . ?
C75 Si4A 2.05(2) . ?
O14 C10 1.31(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64A 1.49(3) . ?
C63 C70 1.48(5) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O10 C79 1.49(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C64 H64D 0.9800 . ?
C64 H64E 0.9800 . ?
C64 H64F 0.9800 . ?
C64 C77 1.63(2) . ?
C77 H77 1.0000 . ?
C77 C78 1.80(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
Si4A C9A 1.74(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 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
C12 Si1 C11 107.9(4) . . ?
C12 Si1 C18 110.1(4) . . ?
C12 Si1 C19 108.4(4) . . ?
C18 Si1 C11 110.4(5) . . ?
C18 Si1 C19 110.6(5) . . ?
C19 Si1 C11 109.3(6) . . ?
C24 O7 C23 116.7(6) . . ?
N1 O8 C25 107.2(9) . . ?
O8 N1 C27 113.4(7) . . ?
C24 N1 O8 118.6(6) . . ?
C24 N1 C27 121.1(7) . . ?
C2 N7 H7 119.3 . . ?
C2 N7 C15 121.3(5) . . ?
C15 N7 H7 119.3 . . ?
C12 C1 C13 176.1(7) . . ?
O6 C2 N7 124.7(5) . . ?
O6 C2 C14 119.5(5) . . ?
N7 C2 C14 115.7(4) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 Si1 175.6(6) . . ?
C1 C13 H13 108.1 . . ?
C1 C13 C14 110.2(5) . . ?
C1 C13 C20 109.5(6) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C20 112.9(5) . . ?
C20 C13 H13 108.1 . . ?
C2 C14 C13 109.4(5) . . ?
C2 C14 H14 109.0 . . ?
C2 C14 C22 107.5(5) . . ?
C13 C14 H14 109.0 . . ?
C22 C14 C13 112.8(5) . . ?
C22 C14 H14 109.0 . . ?
N7 C15 H15 106.9 . . ?
N7 C15 C16 114.1(7) . . ?
N7 C15 C23 110.0(6) . . ?
C16 C15 H15 106.9 . . ?
C16 C15 C23 111.6(7) . . ?
C23 C15 H15 106.9 . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C26 110.3(7) . . ?
C17 C16 C15 112.0(8) . . ?
C17 C16 H16 107.8 . . ?
C17 C16 C26 111.1(9) . . ?
C26 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 108.6 . . ?
C13 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C13 114.7(6) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 C15 107.9(6) . . ?
O7 C23 H23A 110.1 . . ?
O7 C23 H23B 110.1 . . ?
C15 C23 H23A 110.1 . . ?
C15 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O1 C24 O7 125.6(8) . . ?
O1 C24 N1 121.7(7) . . ?
O7 C24 N1 112.7(6) . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 Si2 C37 108.3(5) . . ?
C29 Si2 C28 107.4(6) . . ?
C29 Si2 C37 108.0(4) . . ?
C36 Si2 C28 110.4(7) . . ?
C36 Si2 C29 110.0(4) . . ?
C36 Si2 C37 112.6(6) . . ?
C43 O11 N2 106.9(17) . . ?
C42 O17 C41 117.1(6) . . ?
O11 N2 C44 111.7(9) . . ?
C42 N2 O11 122.0(8) . . ?
C42 N2 C44 122.7(9) . . ?
C32 N8 H8 118.0 . . ?
C32 N8 C33 124.0(6) . . ?
C33 N8 H8 118.0 . . ?
C29 C3 C30 175.4(10) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C34 C4 H4A 109.5 . . ?
C34 C4 H4B 109.5 . . ?
C34 C4 H4C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C29 Si2 175.2(9) . . ?
C3 C30 H30 108.2 . . ?
C3 C30 C31 109.7(7) . . ?
C3 C30 C38 110.9(9) . . ?
C31 C30 H30 108.2 . . ?
C38 C30 H30 108.2 . . ?
C38 C30 C31 111.6(8) . . ?
C30 C31 H31 108.5 . . ?
C32 C31 C30 111.1(6) . . ?
C32 C31 H31 108.5 . . ?
C32 C31 C40 107.2(8) . . ?
C40 C31 C30 112.9(8) . . ?
C40 C31 H31 108.5 . . ?
O9 C32 N8 123.7(8) . . ?
O9 C32 C31 120.1(8) . . ?
N8 C32 C31 116.2(5) . . ?
N8 C33 H33 108.6 . . ?
N8 C33 C34 112.9(6) . . ?
C34 C33 H33 108.6 . . ?
C41 C33 N8 108.3(6) . . ?
C41 C33 H33 108.6 . . ?
C41 C33 C34 109.7(9) . . ?
C4 C34 C33 113.9(8) . . ?
C4 C34 H34 106.2 . . ?
C33 C34 H34 106.2 . . ?
C35 C34 C4 109.8(11) . . ?
C35 C34 C33 113.8(13) . . ?
C35 C34 H34 106.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 108.6 . . ?
C30 C38 H38B 108.6 . . ?
C30 C38 C39 114.6(12) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 C33 112.8(8) . . ?
O17 C41 H41A 109.0 . . ?
O17 C41 H41B 109.0 . . ?
C33 C41 H41A 109.0 . . ?
C33 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O2 C42 O17 124.9(7) . . ?
O2 C42 N2 122.7(8) . . ?
O17 C42 N2 112.3(8) . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 Si3 C53 106.7(5) . . ?
C5 Si3 C57 112.9(6) . . ?
C5 Si3 C58 107.9(9) . . ?
C57 Si3 C53 110.3(4) . . ?
C58 Si3 C53 110.0(6) . . ?
C58 Si3 C57 108.9(7) . . ?
C45 O3 N12 106.5(13) . . ?
C8 O4 C46 114.4(7) . . ?
C47 N5 H5 119.0 . . ?
C50 N5 H5 119.0 . . ?
C50 N5 C47 122.0(5) . . ?
O3 N12 C76 115.7(10) . . ?
C8 N12 O3 116.0(10) . . ?
C8 N12 C76 125.1(10) . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C53 C6 C52 174.7(7) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C51 C7 H7A 109.5 . . ?
C51 C7 H7B 109.5 . . ?
C51 C7 H7C 109.5 . . ?
O12 C8 O4 124.3(10) . . ?
O12 C8 N12 126.5(10) . . ?
N12 C8 O4 109.1(9) . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 H46A 110.4 . . ?
O4 C46 H46B 110.4 . . ?
O4 C46 C47 106.7(7) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
N5 C47 C46 111.0(6) . . ?
N5 C47 H47 106.8 . . ?
N5 C47 C48 113.2(7) . . ?
C46 C47 H47 106.8 . . ?
C46 C47 C48 111.8(7) . . ?
C48 C47 H47 106.8 . . ?
C47 C48 H48 106.0 . . ?
C49 C48 C47 112.4(8) . . ?
C49 C48 H48 106.0 . . ?
C49 C48 C54 116.1(10) . . ?
C54 C48 C47 109.5(8) . . ?
C54 C48 H48 106.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O13 C50 N5 124.1(5) . . ?
O13 C50 C51 120.2(5) . . ?
N5 C50 C51 115.6(4) . . ?
C7 C51 H51 108.6 . . ?
C7 C51 C52 113.3(5) . . ?
C50 C51 C7 108.2(5) . . ?
C50 C51 H51 108.6 . . ?
C50 C51 C52 109.5(5) . . ?
C52 C51 H51 108.6 . . ?
C6 C52 C51 109.6(5) . . ?
C6 C52 H52 108.2 . . ?
C6 C52 C55 108.4(7) . . ?
C51 C52 H52 108.2 . . ?
C55 C52 C51 114.0(6) . . ?
C55 C52 H52 108.2 . . ?
C6 C53 Si3 171.7(7) . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.1 . . ?
C52 C55 H55B 109.1 . . ?
C52 C55 C56 112.3(7) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si3 C58 H58A 109.5 . . ?
Si3 C58 H58B 109.5 . . ?
Si3 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N12 C76 H76A 109.5 . . ?
N12 C76 H76B 109.5 . . ?
N12 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C9 Si4 C74 108.7(15) . . ?
C69 Si4 C9 105.4(10) . . ?
C69 Si4 C74 107.1(6) . . ?
C75 Si4 C9 110.6(12) . . ?
C75 Si4 C69 113.1(8) . . ?
C75 Si4 C74 111.6(8) . . ?
C60 O5 C61 115.5(6) . . ?
C60 N4 C80 117.0(10) . . ?
C60 N4 C59 118.4(16) . . ?
O14 N4 C60 121.3(10) . . ?
O14 N4 C80 107.5(13) . . ?
O10 N4 C60 126.6(10) . . ?
O10 N4 C59 110.4(15) . . ?
C62 N6 H6 118.4 . . ?
C65 N6 H6 118.4 . . ?
C65 N6 C62 123.3(6) . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C60 N4 112.2(7) . . ?
O15 C60 O5 123.7(7) . . ?
O15 C60 N4 124.2(7) . . ?
O5 C61 H61A 110.5 . . ?
O5 C61 H61B 110.5 . . ?
O5 C61 C62 106.1(7) . . ?
H61A C61 H61B 108.7 . . ?
C62 C61 H61A 110.5 . . ?
C62 C61 H61B 110.5 . . ?
N6 C62 C61 109.2(6) . . ?
N6 C62 H62 108.3 . . ?
N6 C62 H62A 107.9 . . ?
N6 C62 C63 121.2(9) . . ?
C61 C62 H62 108.3 . . ?
C61 C62 H62A 107.9 . . ?
C61 C62 C63 100.8(12) . . ?
C63 C62 H62 108.3 . . ?
C77 C62 N6 99.4(9) . . ?
C77 C62 C61 123.4(11) . . ?
C77 C62 H62A 107.9 . . ?
O16 C65 N6 125.4(9) . . ?
O16 C65 C66 118.2(8) . . ?
N6 C65 C66 116.4(5) . . ?
C65 C66 H66 108.6 . . ?
C67 C66 C65 109.2(6) . . ?
C67 C66 H66 108.6 . . ?
C67 C66 C71 113.2(9) . . ?
C71 C66 C65 108.6(8) . . ?
C71 C66 H66 108.6 . . ?
C66 C67 H67 107.7 . . ?
C66 C67 C72 113.0(7) . . ?
C68 C67 C66 111.8(7) . . ?
C68 C67 H67 107.7 . . ?
C68 C67 C72 108.8(8) . . ?
C72 C67 H67 107.7 . . ?
C69 C68 C67 178.1(8) . . ?
C68 C69 Si4 167.1(9) . . ?
C68 C69 Si4A 177.9(8) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 108.8 . . ?
C67 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C73 C72 C67 113.6(9) . . ?
C73 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si4 C74 H74A 109.5 . . ?
Si4 C74 H74B 109.5 . . ?
Si4 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
Si4A C74 H74D 109.5 . . ?
Si4A C74 H74E 109.5 . . ?
Si4A C74 H74F 109.5 . . ?
Si4 C75 H75A 109.5 . . ?
Si4 C75 H75B 109.5 . . ?
Si4 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75 H75E 109.5 . . ?
H75D C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
Si4A C75 H75D 109.5 . . ?
Si4A C75 H75E 109.5 . . ?
Si4A C75 H75F 109.5 . . ?
N4 O14 C10 101.0(17) . . ?
O14 C10 H10A 109.5 . . ?
O14 C10 H10B 109.5 . . ?
O14 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C62 C63 H63 116.2 . . ?
C64A C63 C62 104.6(18) . . ?
C64A C63 H63 116.2 . . ?
C70 C63 C62 103.1(16) . . ?
C70 C63 H63 116.2 . . ?
C70 C63 C64A 98.2(18) . . ?
C63 C64A H64A 109.5 . . ?
C63 C64A H64B 109.5 . . ?
C63 C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63 C70 H70A 109.5 . . ?
C63 C70 H70B 109.5 . . ?
C63 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C80 H80A 109.5 . . ?
N4 C80 H80B 109.5 . . ?
N4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N4 O10 C79 102(2) . . ?
N4 C59 H59A 109.5 . . ?
N4 C59 H59B 109.5 . . ?
N4 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H64D C64 H64E 109.5 . . ?
H64D C64 H64F 109.5 . . ?
H64E C64 H64F 109.5 . . ?
C77 C64 H64D 109.5 . . ?
C77 C64 H64E 109.5 . . ?
C77 C64 H64F 109.5 . . ?
C62 C77 C64 102.7(14) . . ?
C62 C77 H77 115.3 . . ?
C62 C77 C78 108.1(16) . . ?
C64 C77 H77 115.3 . . ?
C64 C77 C78 98.1(17) . . ?
C78 C77 H77 115.3 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O10 C79 H79A 109.5 . . ?
O10 C79 H79B 109.5 . . ?
O10 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C69 Si4A C74 100.4(8) . . ?
C69 Si4A C75 97.8(7) . . ?
C74 Si4A C75 97.8(8) . . ?
C9A Si4A C69 115.1(12) . . ?
C9A Si4A C74 99.6(14) . . ?
C9A Si4A C75 138.9(15) . . ?
Si4A C9A H9AA 109.5 . . ?
Si4A C9A H9AB 109.5 . . ?
Si4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C2 C14 C13 -49.4(7) . . . . ?
O6 C2 C14 C22 73.4(7) . . . . ?
O8 N1 C24 O1 -170.3(9) . . . . ?
O8 N1 C24 O7 10.4(12) . . . . ?
N7 C2 C14 C13 132.7(5) . . . . ?
N7 C2 C14 C22 -104.5(6) . . . . ?
N7 C15 C16 C17 61.0(10) . . . . ?
N7 C15 C16 C26 -63.2(10) . . . . ?
N7 C15 C23 O7 53.8(10) . . . . ?
C1 C13 C14 C2 -64.0(6) . . . . ?
C1 C13 C14 C22 176.4(6) . . . . ?
C1 C13 C20 C21 -66.0(9) . . . . ?
C2 N7 C15 C16 117.8(7) . . . . ?
C2 N7 C15 C23 -116.0(7) . . . . ?
C14 C13 C20 C21 57.2(9) . . . . ?
C15 N7 C2 O6 -4.1(9) . . . . ?
C15 N7 C2 C14 173.7(5) . . . . ?
C16 C15 C23 O7 -178.5(8) . . . . ?
C20 C13 C14 C2 173.3(5) . . . . ?
C20 C13 C14 C22 53.7(7) . . . . ?
C23 O7 C24 O1 -3.1(15) . . . . ?
C23 O7 C24 N1 176.1(8) . . . . ?
C23 C15 C16 C17 -64.4(12) . . . . ?
C23 C15 C16 C26 171.4(9) . . . . ?
C24 O7 C23 C15 144.5(9) . . . . ?
C25 O8 N1 C24 -107.4(10) . . . . ?
C25 O8 N1 C27 101.5(11) . . . . ?
C27 N1 C24 O1 -21.5(16) . . . . ?
C27 N1 C24 O7 159.3(10) . . . . ?
O11 N2 C42 O2 -163.4(10) . . . . ?
O11 N2 C42 O17 18.9(13) . . . . ?
N8 C33 C34 C4 55.4(14) . . . . ?
N8 C33 C34 C35 -71.5(12) . . . . ?
N8 C33 C41 O17 58.9(9) . . . . ?
C3 C30 C31 C32 -56.5(7) . . . . ?
C3 C30 C31 C40 -177.0(7) . . . . ?
C3 C30 C38 C39 53.8(12) . . . . ?
C30 C31 C32 O9 -51.3(8) . . . . ?
C30 C31 C32 N8 129.3(6) . . . . ?
C31 C30 C38 C39 176.5(10) . . . . ?
C32 N8 C33 C34 106.1(10) . . . . ?
C32 N8 C33 C41 -132.2(7) . . . . ?
C33 N8 C32 O9 -8.4(10) . . . . ?
C33 N8 C32 C31 171.0(6) . . . . ?
C34 C33 C41 O17 -177.4(7) . . . . ?
C38 C30 C31 C32 -179.8(7) . . . . ?
C38 C30 C31 C40 59.7(10) . . . . ?
C40 C31 C32 O9 72.5(9) . . . . ?
C40 C31 C32 N8 -106.9(7) . . . . ?
C41 O17 C42 O2 1.2(12) . . . . ?
C41 O17 C42 N2 178.9(7) . . . . ?
C41 C33 C34 C4 -65.6(12) . . . . ?
C41 C33 C34 C35 167.6(9) . . . . ?
C42 O17 C41 C33 85.8(8) . . . . ?
C43 O11 N2 C42 -91.9(13) . . . . ?
C43 O11 N2 C44 108.7(13) . . . . ?
C44 N2 C42 O2 -6.2(17) . . . . ?
C44 N2 C42 O17 176.0(11) . . . . ?
O3 N12 C8 O4 174.0(12) . . . . ?
O3 N12 C8 O12 -8.7(18) . . . . ?
O4 C46 C47 N5 58.7(10) . . . . ?
O4 C46 C47 C48 -173.8(7) . . . . ?
O13 C50 C51 C7 75.9(7) . . . . ?
O13 C50 C51 C52 -48.0(7) . . . . ?
N5 C47 C48 C49 59.9(10) . . . . ?
N5 C47 C48 C54 -70.7(10) . . . . ?
N5 C50 C51 C7 -101.3(6) . . . . ?
N5 C50 C51 C52 134.8(5) . . . . ?
C6 C52 C55 C56 -62.3(11) . . . . ?
C7 C51 C52 C6 172.4(5) . . . . ?
C7 C51 C52 C55 50.6(8) . . . . ?
C8 O4 C46 C47 172.6(7) . . . . ?
C45 O3 N12 C8 82.9(15) . . . . ?
C45 O3 N12 C76 -116.1(14) . . . . ?
C46 O4 C8 O12 -7.6(13) . . . . ?
C46 O4 C8 N12 169.8(9) . . . . ?
C46 C47 C48 C49 -66.4(11) . . . . ?
C46 C47 C48 C54 163.0(8) . . . . ?
C47 N5 C50 O13 -2.3(10) . . . . ?
C47 N5 C50 C51 174.8(6) . . . . ?
C50 N5 C47 C46 -109.9(8) . . . . ?
C50 N5 C47 C48 123.4(7) . . . . ?
C50 C51 C52 C6 -66.7(6) . . . . ?
C50 C51 C52 C55 171.6(6) . . . . ?
C51 C52 C55 C56 60.1(12) . . . . ?
C76 N12 C8 O4 15.1(15) . . . . ?
C76 N12 C8 O12 -167.6(11) . . . . ?
O5 C61 C62 N6 71.1(7) . . . . ?
O5 C61 C62 C63 -160.2(8) . . . . ?
O5 C61 C62 C77 -172.9(10) . . . . ?
O16 C65 C66 C67 -49.0(8) . . . . ?
O16 C65 C66 C71 74.8(9) . . . . ?
N6 C62 C63 C64A -65.4(15) . . . . ?
N6 C62 C63 C70 37(2) . . . . ?
N6 C62 C77 C64 -161.7(11) . . . . ?
N6 C62 C77 C78 95.2(16) . . . . ?
N6 C65 C66 C67 132.7(6) . . . . ?
N6 C65 C66 C71 -103.5(8) . . . . ?
C9 Si4 C69 C68 -153(4) . . . . ?
C60 O5 C61 C62 -166.3(6) . . . . ?
C60 N4 O14 C10 96.3(16) . . . . ?
C60 N4 O10 C79 102(2) . . . . ?
C61 O5 C60 O15 0.6(10) . . . . ?
C61 O5 C60 N4 -179.3(6) . . . . ?
C61 C62 C63 C64A 174.1(11) . . . . ?
C61 C62 C63 C70 -83.6(19) . . . . ?
C61 C62 C77 C64 77.6(15) . . . . ?
C61 C62 C77 C78 -25(2) . . . . ?
C62 N6 C65 O16 -2.0(11) . . . . ?
C62 N6 C65 C66 176.2(6) . . . . ?
C65 N6 C62 C61 -145.6(7) . . . . ?
C65 N6 C62 C63 98.0(14) . . . . ?
C65 N6 C62 C77 83.9(11) . . . . ?
C65 C66 C67 C68 -59.0(8) . . . . ?
C65 C66 C67 C72 178.0(7) . . . . ?
C66 C67 C72 C73 -178.8(10) . . . . ?
C68 C67 C72 C73 56.5(12) . . . . ?
C71 C66 C67 C68 180.0(7) . . . . ?
C71 C66 C67 C72 56.9(10) . . . . ?
C74 Si4 C69 C68 92(4) . . . . ?
C75 Si4 C69 C68 -32(4) . . . . ?
O14 N4 C60 O5 160.4(9) . . . . ?
O14 N4 C60 O15 -19.5(14) . . . . ?
C80 N4 C60 O5 25.6(17) . . . . ?
C80 N4 C60 O15 -154.3(17) . . . . ?
C80 N4 O14 C10 -125.2(19) . . . . ?
O10 N4 C60 O5 -21.4(15) . . . . ?
O10 N4 C60 O15 158.7(13) . . . . ?
C59 N4 C60 O5 -175(2) . . . . ?
C59 N4 C60 O15 5(2) . . . . ?
C59 N4 O10 C79 -102(3) . . . . ?

_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 0.122 0.167 0.750 8.3 0.1 ?
2 -0.122 0.667 0.250 8.3 0.1 ?
3 0.394 0.761 0.030 20.8 0.4 ?
4 0.606 0.261 0.970 20.8 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
