# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MK_080619_SibzimpyMeOMe_Cu_100K_X2
_database_code_depnum_ccdc_archive 'CCDC 2049366'
loop_
_audit_author_name
_audit_author_address
'Thomas A. Schmedake'
;University of North Carolina at Charlotte
United States of America
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
loop_
_audit_author_email
tschmeda@uncc.edu
mkocherg@uncc.edu

_audit_author_names              'Schmedake, T.A.;Kocherga, M.'
_chemical_name_systematic        
bis(2,6-bis(5,6-dimethylbenzimidazol-2-yl)-4-methoxypyridine)silicon(IV)
_chemical_formula_moiety         'C48 H42 N10 O2 Si, 7.296(H2 O)'
_chemical_formula_sum            'C48 H56.59 N10 O9.30 Si'
_chemical_formula_weight         950.444
_chemical_oxdiff_formula         'C50 H42 N10 O2 Si'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.78042(19)
_cell_length_b                   23.4583(4)
_cell_length_c                   20.0208(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.6050(17)
_cell_angle_gamma                90
_cell_volume                     5038.87(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9399
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.6000
_cell_measurement_theta_min      4.3250
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             2019.373
_exptl_crystal_size_max          0.11736
_exptl_crystal_size_mid          0.06262
_exptl_crystal_size_min          0.06228
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37658
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9988
_diffrn_reflns_theta_full        66.7500
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         3.77
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  96.00   1.00    7.50    --   41.49-125.00 150.00   94
  2  ω     23.00 104.00   1.00    7.50    --   41.49  77.00 -90.00   81
  3  ω     80.00 106.00   1.00   40.00    --   92.50 -91.00-144.98   26
  4  ω     65.00 133.00   1.00   40.00    --   92.50  61.00 -90.00   68
  5  ω     17.00  42.00   1.00   40.00    --   92.50 -95.00 -30.00   25
  6  ω     28.00  68.00   1.00   40.00    --   92.50 -95.00  60.00   40
  7  ω    123.00 155.00   1.00   40.00    --   92.50 125.00 150.00   32
  8  ω    118.00 168.00   1.00   40.00    --   92.50  77.00 150.00   50
  9  ω     22.00  47.00   1.00   40.00    --   92.50 -77.00 -30.00   25
 10  ω     33.00  59.00   1.00   40.00    --   92.50 -95.00-120.00   26
 11  ω     41.00  70.00   1.00   40.00    --   92.50 -95.00   0.00   29
 12  ω     43.00  77.00   1.00   40.00    --   92.50  15.00  30.00   34
 13  ω     92.00 118.00   1.00   40.00    --   92.50  15.00  30.00   26
 14  ω    125.00 171.00   1.00   40.00    --   92.50  15.00  30.00   46
 15  ω     12.00  81.00   1.00   40.00    --   92.50 -95.00  90.00   69
 16  ω     20.00  95.00   1.00   40.00    --   92.50-125.00-180.00   75
 17  ω     99.00 163.00   1.00   40.00    --   92.50  61.00-180.00   64
 18  ω     62.00 114.00   1.00   40.00    --   92.50 -77.00 150.00   52
 19  ω     15.00  42.00   1.00   40.00    --   92.50 -91.00-144.98   27
 20  ω     87.00 117.00   1.00   40.00    --   92.50 -77.00 -30.00   30
 21  ω     29.00  55.00   1.00   40.00    --   92.50 -15.00  90.00   26
 22  ω     31.00  57.00   1.00   40.00    --   92.50 -95.00-180.00   26
 23  ω     35.00  83.00   1.00   40.00    --   92.50 -95.00-150.00   48
 24  ω     55.00  83.00   1.00   40.00    --   92.50 -95.00 -90.00   28
 25  ω     46.00  76.00   1.00   40.00    --   92.50 -95.00 -60.00   30
 26  ω     57.00  82.00   1.00   40.00    --   92.50-125.00 -60.00   25
 27  ω     68.00 108.00   1.00   40.00    --   92.50 -90.00 170.99   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0628479000
_diffrn_orient_matrix_UB_12      0.0391644000
_diffrn_orient_matrix_UB_13      -0.0484779000
_diffrn_orient_matrix_UB_21      -0.0838685000
_diffrn_orient_matrix_UB_22      0.0497452000
_diffrn_orient_matrix_UB_23      0.0180645000
_diffrn_orient_matrix_UB_31      0.0981390000
_diffrn_orient_matrix_UB_32      0.0173666000
_diffrn_orient_matrix_UB_33      0.0574979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7084
_reflns_number_total             8909
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6800
_refine_diff_density_min         -0.4629
_refine_diff_density_rms         0.0681
_refine_ls_d_res_high            0.8390
_refine_ls_d_res_low             11.7291
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    117
_refine_ls_number_parameters     756
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.0513
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+2.6479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1540
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O63-H63a = O63-H63b
 0.9584 with sigma of 0.003
 H63a-H63b
 1.5151 with sigma of 0.006
 O62-H62a = O62-H62b
 0.9584 with sigma of 0.003
 H62a-H62b
 1.5151 with sigma of 0.006
3. Uiso/Uaniso restraints and constraints
Uanis(O66) = Uanis(O66A)
Uanis(O69) = Uanis(O70)
4. Others
 Sof(O66)=Sof(H66a)=Sof(H66b)=FVAR(1)
 Sof(O66A)=Sof(H66c)=Sof(H66d)=FVAR(2)
 Fixed Sof: O56(0.5) H56d(0.5) H56e(0.5) O57(0.5) H57d(0.5) H57e(0.5) O58(0.5)
 H58d(0.5) H58e(0.5) O59(0.5) H59d(0.5) H59e(0.5) O60(0.5) H60d(0.5) H60e(0.5)
 O62(0.5) H62a(0.5) H62b(0.5) O64(0.5) H64a(0.5) H64b(0.5) O63(0.5) H63a(0.5)
 H63b(0.5) O65(0.5) H65a(0.5) H65b(0.5) O69(0.47) H69a(0.47) H69b(0.47) O2(0.5)
 H2a(0.5) H2b(0.5) O1(0.33333) H1a(0.33333) H1b(0.33333) O70(0.14187)
 H70a(0.14187) H70b(0.14187) O71a(0.15) H71c(0.15) H71d(0.15) O71(0.15)
 H71a(0.15) H71b(0.15) H71a(0.15) H71b(0.15) O68(0.43564) H68a(0.43564)
 H68b(0.43564)
5.a Free rotating group:
 O56(H56d,H56e), O57(H57d,H57e), O58(H58d,H58e), O59(H59d,H59e), O60(H60d,
 H60e), O62(H62a,H62b), O64(H64a,H64b), O63(H63a,H63b), O65(H65a,H65b),
 O68(H68a,H68b), O66(H66a,H66b), O69(H69a,H69b), O2(H2a,H2b), O1(H1a,H1b),
 O66A(H66c,H66d), O70(H70a,H70b), O71(H71a,H71b)
5.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C27(H27), C33(H33), C35(H35), C23(H23), C41(H41),
 C22(H22), C43(H43), C36(H36), C29(H29), C39(H39)
5.c Idealised Me refined as rotating group:
 C58(H58a,H58b,H58c), C48(H48a,H48b,H48c), C51(H51a,H51b,H51c), C57(H57a,H57b,
 H57c), C59(H59a,H59b,H59c), C54(H54a,H54b,H54c), C56(H56a,H56b,H56c), C61(H61a,
 H61b,H61c), C60(H60a,H60b,H60c), C47(H47a,H47b,H47c)
;
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_refinement_flags_posn
_atom_site_disorder_group
Si1A Si 0.50663(5) 0.19757(2) 0.66519(3) 0.02208(15) Uani 1.000000 . .
N34 N 0.67048(16) 0.20406(8) 0.64247(9) 0.0255(4) Uani 1.000000 . .
N32 N 0.35295(16) 0.21025(8) 0.69889(9) 0.0249(4) Uani 1.000000 . .
N33 N 0.44153(16) 0.22040(7) 0.57839(8) 0.0239(4) Uani 1.000000 . .
N5 N 0.53800(17) 0.27106(8) 0.69772(8) 0.0256(4) Uani 1.000000 . .
N36 N 0.55938(16) 0.15511(8) 0.74204(9) 0.0242(4) Uani 1.000000 . .
N7 N 0.47536(16) 0.12562(7) 0.62908(9) 0.0236(4) Uani 1.000000 . .
N26 N 0.36557(17) 0.19212(8) 0.47346(9) 0.0292(4) Uani 1.000000 . .
O52 O 0.57833(18) 0.43933(7) 0.74043(9) 0.0415(4) Uani 1.000000 . .
C65 C 0.42606(19) 0.12068(9) 0.56420(10) 0.0254(4) Uani 1.000000 . .
C13 C 0.4458(2) 0.30004(9) 0.72401(10) 0.0277(5) Uani 1.000000 . .
C34 C 0.3992(2) 0.06787(10) 0.53683(11) 0.0291(5) Uani 1.000000 . .
H34 H 0.3635(2) 0.06413(10) 0.49174(11) 0.0349(6) Uiso 1.000000 R .
O55 O 0.39618(18) -0.03022(7) 0.54747(8) 0.0387(4) Uani 1.000000 . .
C66 C 0.55254(19) 0.09744(9) 0.73419(11) 0.0255(4) Uani 1.000000 . .
C64 C 0.40896(19) 0.17695(9) 0.53500(10) 0.0247(4) Uani 1.000000 . .
N35 N 0.84113(17) 0.26110(9) 0.64044(9) 0.0325(4) Uani 1.000000 . .
C45 C 0.4255(2) 0.01980(10) 0.57693(11) 0.0306(5) Uani 1.000000 . .
N25 N 0.23462(17) 0.27072(8) 0.75519(9) 0.0306(4) Uani 1.000000 . .
C1 C 0.41539(19) 0.26941(10) 0.54079(11) 0.0264(4) Uani 1.000000 . .
N31 N 0.58918(17) 0.06664(8) 0.78790(9) 0.0302(4) Uani 1.000000 . .
C2 C 0.50212(19) 0.07919(9) 0.66768(11) 0.0254(4) Uani 1.000000 . .
C32 C 0.6228(2) 0.10761(10) 0.83587(11) 0.0289(5) Uani 1.000000 . .
C30 C 0.6693(2) 0.35269(10) 0.70305(11) 0.0316(5) Uani 1.000000 . .
H30 H 0.7466(2) 0.37024(10) 0.69659(11) 0.0379(6) Uiso 1.000000 R .
C63 C 0.7264(2) 0.25551(9) 0.65765(11) 0.0270(5) Uani 1.000000 . .
C27 C 0.4257(2) 0.32758(9) 0.55534(11) 0.0281(5) Uani 1.000000 . .
H27 H 0.4558(2) 0.34012(9) 0.59906(11) 0.0337(6) Uiso 1.000000 R .
C70 C 0.60426(19) 0.16270(10) 0.80859(10) 0.0260(4) Uani 1.000000 . .
C28 C 0.3692(2) 0.25110(10) 0.47591(11) 0.0281(5) Uani 1.000000 . .
C33 C 0.6323(2) 0.21097(10) 0.84759(11) 0.0300(5) Uani 1.000000 . .
H33 H 0.6199(2) 0.24805(10) 0.82904(11) 0.0360(6) Uiso 1.000000 R .
C35 C 0.4787(2) 0.02496(10) 0.64345(11) 0.0291(5) Uani 1.000000 . .
H35 H 0.4977(2) -0.00765(10) 0.67067(11) 0.0349(6) Uiso 1.000000 R .
C62 C 0.6477(2) 0.29592(9) 0.68795(11) 0.0274(5) Uani 1.000000 . .
C53 C 0.6974(2) 0.14834(12) 0.94189(12) 0.0370(6) Uani 1.000000 . .
C21 C 0.8639(2) 0.20936(11) 0.61129(11) 0.0320(5) Uani 1.000000 . .
C23 C 0.2056(2) 0.12541(10) 0.69659(11) 0.0288(5) Uani 1.000000 . .
H23 H 0.2533(2) 0.10030(10) 0.67199(11) 0.0345(6) Uiso 1.000000 R .
C38 C 0.0941(2) 0.10765(11) 0.71880(12) 0.0340(5) Uani 1.000000 . .
C44 C 0.6786(2) 0.20373(11) 0.91405(12) 0.0344(5) Uani 1.000000 . .
C50 C 0.3458(2) 0.34829(10) 0.43958(12) 0.0319(5) Uani 1.000000 . .
C41 C 0.3348(2) 0.29084(10) 0.42532(11) 0.0313(5) Uani 1.000000 . .
H41 H 0.3041(2) 0.27840(10) 0.38164(11) 0.0376(6) Uiso 1.000000 R .
C22 C 0.7609(2) 0.11853(11) 0.58569(11) 0.0332(5) Uani 1.000000 . .
H22 H 0.6911(2) 0.09398(11) 0.58703(11) 0.0398(6) Uiso 1.000000 R .
C40 C 0.3915(2) 0.36663(10) 0.50507(12) 0.0314(5) Uani 1.000000 . .
C24 C 0.1743(2) 0.21859(10) 0.74610(11) 0.0290(5) Uani 1.000000 . .
C43 C 0.6699(2) 0.10077(11) 0.90318(12) 0.0355(5) Uani 1.000000 . .
H43 H 0.6827(2) 0.06373(11) 0.92178(12) 0.0426(6) Uiso 1.000000 R .
C10 C 0.24644(19) 0.18068(10) 0.71099(10) 0.0270(5) Uani 1.000000 . .
C58 C 0.3103(2) 0.39179(11) 0.38555(12) 0.0389(6) Uani 1.000000 . .
H58a H 0.2827(18) 0.37219(11) 0.3435(3) 0.0584(9) Uiso 1.000000 GR .
H58b H 0.2424(13) 0.4157(5) 0.3990(5) 0.0584(9) Uiso 1.000000 GR .
H58c H 0.3826(5) 0.4157(6) 0.3790(7) 0.0584(9) Uiso 1.000000 GR .
C36 C 0.9697(2) 0.19088(13) 0.58135(12) 0.0401(6) Uani 1.000000 . .
H36 H 1.0398(2) 0.21526(13) 0.58002(12) 0.0481(7) Uiso 1.000000 R .
C48 C 0.0477(2) 0.04801(12) 0.70376(14) 0.0433(6) Uani 1.000000 . .
H48a H 0.1035(11) 0.0288(3) 0.6751(9) 0.0649(9) Uiso 1.000000 GR .
H48b H 0.0460(19) 0.0268(3) 0.74583(16) 0.0649(9) Uiso 1.000000 GR .
H48c H -0.0366(8) 0.04963(12) 0.6805(10) 0.0649(9) Uiso 1.000000 GR .
C42 C 0.5729(2) 0.38329(10) 0.72821(11) 0.0340(5) Uani 1.000000 . .
C9 C 0.7597(2) 0.17351(10) 0.61243(10) 0.0282(5) Uani 1.000000 . .
C29 C 0.4609(2) 0.35664(10) 0.74094(11) 0.0329(5) Uani 1.000000 . .
H29 H 0.3975(2) 0.37704(10) 0.76060(11) 0.0395(6) Uiso 1.000000 R .
C39 C 0.0616(2) 0.20023(12) 0.76865(12) 0.0363(5) Uani 1.000000 . .
H39 H 0.0134(2) 0.22547(12) 0.79272(12) 0.0436(7) Uiso 1.000000 R .
C51 C 0.4040(3) 0.42943(11) 0.52039(14) 0.0424(6) Uani 1.000000 . .
H51a H 0.4320(19) 0.43467(11) 0.5680(3) 0.0637(9) Uiso 1.000000 GR .
H51b H 0.4650(14) 0.4464(2) 0.4930(8) 0.0637(9) Uiso 1.000000 GR .
H51c H 0.3230(5) 0.44808(19) 0.5100(10) 0.0637(9) Uiso 1.000000 GR .
C49 C 0.0219(2) 0.14527(12) 0.75547(12) 0.0369(6) Uani 1.000000 . .
C57 C -0.0973(2) 0.12478(14) 0.78052(15) 0.0474(7) Uani 1.000000 . .
H57a H -0.1573(8) 0.1152(9) 0.74223(15) 0.0712(10) Uiso 1.000000 GR .
H57b H -0.0804(4) 0.0909(6) 0.8086(9) 0.0712(10) Uiso 1.000000 GR .
H57c H -0.1319(11) 0.1549(4) 0.8071(9) 0.0712(10) Uiso 1.000000 GR .
C37 C 0.8665(2) 0.10060(13) 0.55709(12) 0.0418(6) Uani 1.000000 . .
C59 C 0.6835(3) 0.47082(11) 0.72069(16) 0.0498(7) Uani 1.000000 . .
H59a H 0.7599(4) 0.4572(7) 0.7463(8) 0.0748(10) Uiso 1.000000 GR .
H59b H 0.6899(13) 0.4653(8) 0.6726(3) 0.0748(10) Uiso 1.000000 GR .
H59c H 0.6723(10) 0.51145(16) 0.7298(11) 0.0748(10) Uiso 1.000000 GR .
C54 C 0.7074(3) 0.25541(13) 0.95690(13) 0.0455(7) Uani 1.000000 . .
H54a H 0.7959(5) 0.2553(5) 0.9737(9) 0.0682(10) Uiso 1.000000 GR .
H54b H 0.6886(19) 0.28986(13) 0.9301(3) 0.0682(10) Uiso 1.000000 GR .
H54c H 0.6566(15) 0.2549(5) 0.9949(6) 0.0682(10) Uiso 1.000000 GR .
C56 C 1.0828(3) 0.11646(17) 0.52169(16) 0.0600(9) Uani 1.000000 . .
H56a H 1.1430(11) 0.1476(3) 0.5202(12) 0.0900(13) Uiso 1.000000 GR .
H56b H 1.1216(14) 0.0847(7) 0.5479(7) 0.0900(13) Uiso 1.000000 GR .
H56c H 1.0568(4) 0.1035(10) 0.4759(5) 0.0900(13) Uiso 1.000000 GR .
C46 C 0.9704(2) 0.13724(14) 0.55412(12) 0.0436(6) Uani 1.000000 . .
C61 C 0.4045(4) -0.08147(11) 0.58729(15) 0.0534(8) Uani 1.000000 . .
H61a H 0.3481(17) -0.0786(4) 0.6227(8) 0.0802(12) Uiso 1.000000 GR .
H61b H 0.381(2) -0.11432(16) 0.5586(3) 0.0802(12) Uiso 1.000000 GR .
H61c H 0.4902(6) -0.0864(6) 0.6077(10) 0.0802(12) Uiso 1.000000 GR .
C60 C 0.7466(3) 0.14152(15) 1.01468(14) 0.0517(7) Uani 1.000000 . .
H60a H 0.8275(10) 0.1606(9) 1.0227(3) 0.0776(11) Uiso 1.000000 GR .
H60b H 0.6878(11) 0.1586(9) 1.04322(14) 0.0776(11) Uiso 1.000000 GR .
H60c H 0.756(2) 0.10089(15) 1.0253(3) 0.0776(11) Uiso 1.000000 GR .
C47 C 0.8717(3) 0.04049(15) 0.53068(16) 0.0581(9) Uani 1.000000 . .
H47a H 0.7989(13) 0.0192(3) 0.5427(11) 0.0871(13) Uiso 1.000000 GR .
H47b H 0.871(2) 0.04141(15) 0.4817(2) 0.0871(13) Uiso 1.000000 GR .
H47c H 0.9480(12) 0.0219(4) 0.5504(10) 0.0871(13) Uiso 1.000000 GR .
C11 C 0.3393(2) 0.26279(9) 0.72710(10) 0.0258(4) Uani 1.000000 . .
O56 O 0.1800(4) 0.16055(14) 0.36642(16) 0.0375(8) Uani 0.500000 . 1
H56d H 0.248(3) 0.145(3) 0.355(3) 0.0563(12) Uiso 0.500000 G 1
H56e H 0.194(5) 0.175(3) 0.4065(14) 0.0563(12) Uiso 0.500000 G 1
O57 O 0.0521(3) 0.32639(16) 0.6507(2) 0.0495(10) Uani 0.500000 . 1
H57d H 0.014(9) 0.339(3) 0.684(2) 0.0742(15) Uiso 0.500000 G 1
H57e H 0.034(7) 0.351(2) 0.619(2) 0.0742(15) Uiso 0.500000 G 1
O58 O 0.2664(4) 0.46805(18) 0.7341(3) 0.0535(10) Uani 0.500000 . 1
H58d H 0.251(6) 0.460(4) 0.7750(13) 0.0802(16) Uiso 0.500000 G 1
H58e H 0.194(3) 0.466(4) 0.711(3) 0.0802(16) Uiso 0.500000 G 1
O59 O 0.2703(5) 0.4586(2) 0.6840(4) 0.0671(13) Uani 0.500000 . -1
H59d H 0.198(4) 0.471(3) 0.667(5) 0.1006(19) Uiso 0.500000 G -1
H59e H 0.317(6) 0.487(2) 0.699(5) 0.1006(19) Uiso 0.500000 G -1
O60 O 0.1419(5) 0.3853(2) 0.7663(3) 0.0660(12) Uani 0.500000 . .
H60d H 0.076(4) 0.364(3) 0.755(5) 0.0990(18) Uiso 0.500000 G .
H60e H 0.113(6) 0.416(2) 0.783(5) 0.0990(18) Uiso 0.500000 G .
O62 O 0.7209(6) 0.5504(2) 0.1272(3) 0.0774(15) Uani 0.500000 D 1
H62a H 0.722(15) 0.5872(13) 0.119(7) 0.116(2) Uiso 0.500000 DG 1
H62b H 0.771(8) 0.538(4) 0.161(4) 0.116(2) Uiso 0.500000 DG 1
O64 O 0.0848(5) 0.3249(3) 0.5151(3) 0.0870(17) Uani 0.500000 . 1
H64a H 0.092(12) 0.3612(11) 0.507(5) 0.130(3) Uiso 0.500000 G 1
H64b H 0.102(12) 0.322(4) 0.5582(10) 0.130(3) Uiso 0.500000 G 1
O63 O 0.0632(5) 0.6155(3) 0.3296(3) 0.0804(16) Uani 0.500000 D -1
H63a H 0.014(10) 0.647(4) 0.301(5) 0.121(2) Uiso 0.500000 DG -1
H63b H 0.011(7) 0.606(5) 0.358(5) 0.121(2) Uiso 0.500000 DG -1
O65 O 0.8957(6) 0.4850(3) 0.5703(4) 0.0892(17) Uani 0.500000 . 1
H65a H 0.941(10) 0.515(3) 0.567(6) 0.134(2) Uiso 0.500000 G 1
H65b H 0.925(10) 0.461(3) 0.543(5) 0.134(2) Uiso 0.500000 G 1
O68 O 0.0602(6) 0.4596(4) 0.5898(3) 0.093(2) Uani 0.435640 . -1
H68a H 0.063(16) 0.494(2) 0.606(6) 0.139(3) Uiso 0.435640 G -1
H68b H 0.084(14) 0.460(5) 0.550(3) 0.139(3) Uiso 0.435640 G -1
O66 O 0.0441(12) 0.4402(5) 0.4585(5) 0.080(2) Uani 0.302(7) . -1
H66a H 0.07(2) 0.407(3) 0.474(9) 0.120(3) Uiso 0.302(7) G -1
H66b H 0.059(17) 0.464(6) 0.492(6) 0.120(3) Uiso 0.302(7) G -1
O69 O 0.0734(9) 0.6031(4) 0.1825(5) 0.116(3) Uani 0.470000 . 1
H69a H 0.077(15) 0.6389(18) 0.172(9) 0.173(4) Uiso 0.470000 G 1
H69b H 0.132(12) 0.587(5) 0.162(8) 0.173(4) Uiso 0.470000 G 1
O2 O 0.0135(7) 0.4399(3) 0.6868(3) 0.0896(18) Uani 0.500000 . 1
H2a H 0.065(10) 0.414(4) 0.674(5) 0.134(3) Uiso 0.500000 G 1
H2b H 0.008(11) 0.465(4) 0.655(4) 0.134(3) Uiso 0.500000 G 1
O1 O 0.3058(7) 0.4075(2) 0.8830(3) 0.0381(14) Uani 0.333330 . -1
H1a H 0.315(6) 0.3702(14) 0.902(4) 0.04(2) Uiso 0.333330 G -1
H1b H 0.224(3) 0.407(3) 0.859(4) 0.024(19) Uiso 0.333330 G -1
O66A O 0.9828(8) 0.4162(3) 0.4587(3) 0.080(2) Uani 0.463(9) . 1
H66c H 1.053(6) 0.398(5) 0.464(8) 0.120(3) Uiso 0.463(9) G 1
H66d H 0.933(8) 0.393(4) 0.435(5) 0.120(3) Uiso 0.463(9) G 1
O70 O 0.991(3) 0.4191(16) 0.8330(18) 0.116(3) Uani 0.141870 . -1
H70a H 0.93(4) 0.44(2) 0.85(2) 0.173(4) Uiso 0.141870 G -1
H70b H 0.98(5) 0.43(2) 0.793(11) 0.173(4) Uiso 0.141870 G -1
O71 O 0.9753(19) 0.2137(16) 0.4017(13) 0.159(15) Uani 0.150000 . .
H71a H 1.055(11) 0.22(2) 0.41(4) 0.24(2) Uiso 0.150000 G .
H71b H 0.95(5) 0.243(17) 0.38(3) 0.24(2) Uiso 0.150000 G .


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
Si1A N34 1.8728(19) . ?
Si1A N32 1.8728(19) . ?
Si1A N33 1.8871(17) . ?
Si1A N5 1.8622(19) . ?
Si1A N36 1.8739(18) . ?
Si1A N7 1.8539(18) . ?
N34 C63 1.370(3) . ?
N34 C9 1.383(3) . ?
N32 C10 1.383(3) . ?
N32 C11 1.370(3) . ?
N33 C64 1.363(3) . ?
N33 C1 1.388(3) . ?
N5 C13 1.352(3) . ?
N5 C62 1.350(3) . ?
N36 C66 1.363(3) . ?
N36 C70 1.384(3) . ?
N7 C65 1.360(3) . ?
N7 C2 1.350(3) . ?
N26 C64 1.323(3) . ?
N26 C28 1.385(3) . ?
O52 C42 1.337(3) . ?
O52 C59 1.441(3) . ?
C65 C34 1.374(3) . ?
C65 C64 1.448(3) . ?
C13 C29 1.376(3) . ?
C13 C11 1.449(3) . ?
C34 C45 1.397(3) . ?
O55 C45 1.337(3) . ?
O55 C61 1.440(3) . ?
C66 N31 1.324(3) . ?
C66 C2 1.453(3) . ?
N35 C63 1.322(3) . ?
N35 C21 1.379(3) . ?
C45 C35 1.403(3) . ?
N25 C24 1.389(3) . ?
N25 C11 1.322(3) . ?
C1 C27 1.397(3) . ?
C1 C28 1.412(3) . ?
N31 C32 1.382(3) . ?
C2 C35 1.376(3) . ?
C32 C70 1.409(3) . ?
C32 C43 1.402(3) . ?
C30 C62 1.380(3) . ?
C30 C42 1.397(4) . ?
C63 C62 1.445(3) . ?
C27 C40 1.384(3) . ?
C70 C33 1.392(3) . ?
C28 C41 1.400(3) . ?
C33 C44 1.385(3) . ?
C53 C44 1.421(4) . ?
C53 C43 1.374(4) . ?
C53 C60 1.510(3) . ?
C21 C36 1.408(3) . ?
C21 C9 1.405(3) . ?
C23 C38 1.386(3) . ?
C23 C10 1.390(3) . ?
C38 C48 1.506(4) . ?
C38 C49 1.426(4) . ?
C44 C54 1.500(4) . ?
C50 C41 1.380(3) . ?
C50 C40 1.421(3) . ?
C50 C58 1.509(3) . ?
C22 C9 1.397(3) . ?
C22 C37 1.389(3) . ?
C40 C51 1.508(3) . ?
C24 C10 1.413(3) . ?
C24 C39 1.404(3) . ?
C36 C46 1.372(4) . ?
C42 C29 1.406(4) . ?
C39 C49 1.376(4) . ?
C49 C57 1.504(3) . ?
C37 C46 1.417(4) . ?
C37 C47 1.509(4) . ?
C56 C46 1.511(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
N32 Si1A N34 164.41(8) . . ?
N33 Si1A N34 91.61(8) . . ?
N33 Si1A N32 91.39(8) . . ?
N5 Si1A N34 82.31(8) . . ?
N5 Si1A N32 82.17(8) . . ?
N5 Si1A N33 95.62(8) . . ?
N36 Si1A N34 91.43(8) . . ?
N36 Si1A N32 89.81(8) . . ?
N36 Si1A N33 164.30(8) . . ?
N36 Si1A N5 100.06(8) . . ?
N7 Si1A N34 96.85(8) . . ?
N7 Si1A N32 98.72(8) . . ?
N7 Si1A N33 82.08(8) . . ?
N7 Si1A N5 177.54(8) . . ?
N7 Si1A N36 82.26(8) . . ?
C63 N34 Si1A 115.02(15) . . ?
C9 N34 Si1A 140.88(15) . . ?
C9 N34 C63 104.08(18) . . ?
C10 N32 Si1A 139.67(16) . . ?
C11 N32 Si1A 115.21(14) . . ?
C11 N32 C10 104.75(18) . . ?
C64 N33 Si1A 115.10(14) . . ?
C1 N33 Si1A 140.53(14) . . ?
C1 N33 C64 104.35(16) . . ?
C13 N5 Si1A 119.10(15) . . ?
C62 N5 Si1A 118.76(15) . . ?
C62 N5 C13 121.77(19) . . ?
C66 N36 Si1A 115.09(14) . . ?
C70 N36 Si1A 140.51(15) . . ?
C70 N36 C66 104.39(17) . . ?
C65 N7 Si1A 119.30(14) . . ?
C2 N7 Si1A 119.38(14) . . ?
C2 N7 C65 121.32(18) . . ?
C28 N26 C64 103.27(18) . . ?
C59 O52 C42 118.4(2) . . ?
C34 C65 N7 120.37(19) . . ?
C64 C65 N7 109.30(18) . . ?
C64 C65 C34 130.33(19) . . ?
C29 C13 N5 120.5(2) . . ?
C11 C13 N5 109.20(19) . . ?
C11 C13 C29 130.3(2) . . ?
C45 C34 C65 118.4(2) . . ?
C61 O55 C45 119.27(18) . . ?
N31 C66 N36 116.08(19) . . ?
C2 C66 N36 114.17(18) . . ?
C2 C66 N31 129.7(2) . . ?
N26 C64 N33 115.97(19) . . ?
C65 C64 N33 114.18(17) . . ?
C65 C64 N26 129.84(19) . . ?
C21 N35 C63 103.46(19) . . ?
O55 C45 C34 115.39(19) . . ?
C35 C45 C34 121.1(2) . . ?
C35 C45 O55 123.5(2) . . ?
C11 N25 C24 103.23(18) . . ?
C27 C1 N33 133.48(19) . . ?
C28 C1 N33 106.35(18) . . ?
C28 C1 C27 120.2(2) . . ?
C32 N31 C66 102.84(18) . . ?
C66 C2 N7 109.07(18) . . ?
C35 C2 N7 121.49(19) . . ?
C35 C2 C66 129.4(2) . . ?
C70 C32 N31 110.53(18) . . ?
C43 C32 N31 129.4(2) . . ?
C43 C32 C70 120.1(2) . . ?
C42 C30 C62 117.3(2) . . ?
N35 C63 N34 115.6(2) . . ?
C62 C63 N34 114.02(19) . . ?
C62 C63 N35 130.3(2) . . ?
C40 C27 C1 119.0(2) . . ?
C32 C70 N36 106.15(18) . . ?
C33 C70 N36 132.9(2) . . ?
C33 C70 C32 120.92(19) . . ?
C1 C28 N26 110.04(19) . . ?
C41 C28 N26 129.4(2) . . ?
C41 C28 C1 120.5(2) . . ?
C44 C33 C70 118.5(2) . . ?
C2 C35 C45 117.3(2) . . ?
C30 C62 N5 121.1(2) . . ?
C63 C62 N5 109.65(19) . . ?
C63 C62 C30 129.1(2) . . ?
C43 C53 C44 120.4(2) . . ?
C60 C53 C44 119.9(2) . . ?
C60 C53 C43 119.6(2) . . ?
C36 C21 N35 129.5(2) . . ?
C9 C21 N35 110.1(2) . . ?
C9 C21 C36 120.3(2) . . ?
C10 C23 C38 118.7(2) . . ?
C48 C38 C23 119.8(2) . . ?
C49 C38 C23 120.9(2) . . ?
C49 C38 C48 119.4(2) . . ?
C53 C44 C33 120.9(2) . . ?
C54 C44 C33 119.0(2) . . ?
C54 C44 C53 120.1(2) . . ?
C40 C50 C41 120.1(2) . . ?
C58 C50 C41 120.1(2) . . ?
C58 C50 C40 119.8(2) . . ?
C50 C41 C28 119.3(2) . . ?
C37 C22 C9 118.5(2) . . ?
C50 C40 C27 120.9(2) . . ?
C51 C40 C27 119.1(2) . . ?
C51 C40 C50 119.9(2) . . ?
C10 C24 N25 110.21(19) . . ?
C39 C24 N25 129.6(2) . . ?
C39 C24 C10 120.2(2) . . ?
C53 C43 C32 119.1(2) . . ?
C23 C10 N32 133.1(2) . . ?
C24 C10 N32 106.2(2) . . ?
C24 C10 C23 120.8(2) . . ?
C46 C36 C21 119.2(2) . . ?
C30 C42 O52 123.4(2) . . ?
C29 C42 O52 115.3(2) . . ?
C29 C42 C30 121.3(2) . . ?
C21 C9 N34 106.7(2) . . ?
C22 C9 N34 132.7(2) . . ?
C22 C9 C21 120.6(2) . . ?
C42 C29 C13 117.8(2) . . ?
C49 C39 C24 119.2(2) . . ?
C39 C49 C38 120.2(2) . . ?
C57 C49 C38 120.1(2) . . ?
C57 C49 C39 119.7(2) . . ?
C46 C37 C22 121.1(3) . . ?
C47 C37 C22 119.2(3) . . ?
C47 C37 C46 119.7(2) . . ?
C37 C46 C36 120.3(2) . . ?
C56 C46 C36 120.1(3) . . ?
C56 C46 C37 119.5(3) . . ?
C13 C11 N32 114.06(19) . . ?
N25 C11 N32 115.6(2) . . ?
N25 C11 C13 130.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1A N34 C63 N35 -178.50(14) . . . . ?
Si1A N34 C63 C62 -0.68(15) . . . . ?
Si1A N34 C9 C21 177.7(2) . . . . ?
Si1A N34 C9 C22 -1.9(3) . . . . ?
Si1A N32 C10 C23 -6.2(3) . . . . ?
Si1A N32 C10 C24 172.6(2) . . . . ?
Si1A N32 C11 C13 1.72(15) . . . . ?
Si1A N32 C11 N25 -175.48(14) . . . . ?
Si1A N33 C64 N26 -178.63(15) . . . . ?
Si1A N33 C64 C65 2.14(16) . . . . ?
Si1A N33 C1 C27 -2.2(3) . . . . ?
Si1A N33 C1 C28 178.1(2) . . . . ?
Si1A N5 C13 C29 -172.07(16) . . . . ?
Si1A N5 C13 C11 5.84(15) . . . . ?
Si1A N5 C62 C30 171.43(15) . . . . ?
Si1A N5 C62 C63 -5.41(15) . . . . ?
Si1A N36 C66 N31 -179.90(15) . . . . ?
Si1A N36 C66 C2 -1.56(15) . . . . ?
Si1A N36 C70 C32 179.6(2) . . . . ?
Si1A N36 C70 C33 -1.5(3) . . . . ?
Si1A N7 C65 C34 -178.37(16) . . . . ?
Si1A N7 C65 C64 0.79(16) . . . . ?
Si1A N7 C2 C66 0.43(15) . . . . ?
Si1A N7 C2 C35 178.92(16) . . . . ?
N34 C63 N35 C21 0.1(2) . . . . ?
N34 C63 C62 N5 3.74(19) . . . . ?
N34 C63 C62 C30 -172.77(18) . . . . ?
N34 C9 C21 N35 0.49(18) . . . . ?
N34 C9 C21 C36 -177.77(17) . . . . ?
N34 C9 C22 C37 178.5(3) . . . . ?
N32 C10 C23 C38 177.0(2) . . . . ?
N32 C10 C24 N25 0.35(18) . . . . ?
N32 C10 C24 C39 -177.06(16) . . . . ?
N32 C11 C13 N5 -4.65(19) . . . . ?
N32 C11 C13 C29 172.99(18) . . . . ?
N32 C11 N25 C24 1.23(19) . . . . ?
N33 C64 N26 C28 -0.1(2) . . . . ?
N33 C64 C65 N7 -1.8(2) . . . . ?
N33 C64 C65 C34 177.20(18) . . . . ?
N33 C1 C27 C40 179.6(3) . . . . ?
N33 C1 C28 N26 0.59(19) . . . . ?
N33 C1 C28 C41 -179.51(17) . . . . ?
N5 C13 C29 C42 1.8(2) . . . . ?
N5 C13 C11 N25 172.05(15) . . . . ?
N5 C62 C30 C42 -0.5(2) . . . . ?
N5 C62 C63 N35 -178.84(16) . . . . ?
N36 C66 N31 C32 0.3(2) . . . . ?
N36 C66 C2 N7 0.7(2) . . . . ?
N36 C66 C2 C35 -177.60(18) . . . . ?
N36 C70 C32 N31 -0.63(19) . . . . ?
N36 C70 C32 C43 179.15(17) . . . . ?
N36 C70 C33 C44 -179.0(3) . . . . ?
N7 C65 C34 C45 -1.0(2) . . . . ?
N7 C65 C64 N26 179.05(16) . . . . ?
N7 C2 C66 N31 178.79(16) . . . . ?
N7 C2 C35 C45 -0.1(2) . . . . ?
N26 C64 C65 C34 -1.9(3) . . . . ?
N26 C28 C1 C27 -179.12(18) . . . . ?
N26 C28 C41 C50 179.6(2) . . . . ?
O52 C42 C30 C62 -175.2(2) . . . . ?
O52 C42 C29 C13 174.67(19) . . . . ?
C65 C34 C45 O55 179.5(2) . . . . ?
C65 C34 C45 C35 -0.3(3) . . . . ?
C13 C29 C42 C30 -3.9(3) . . . . ?
C13 C11 N25 C24 -175.4(2) . . . . ?
C34 C45 O55 C61 -171.9(2) . . . . ?
C34 C45 C35 C2 0.9(3) . . . . ?
O55 C45 C35 C2 -178.9(2) . . . . ?
C66 N31 C32 C70 0.20(19) . . . . ?
C66 N31 C32 C43 -179.55(17) . . . . ?
C66 C2 C35 C45 178.0(2) . . . . ?
N35 C63 C62 C30 4.6(3) . . . . ?
N35 C21 C36 C46 -178.7(2) . . . . ?
N35 C21 C9 C22 -179.88(17) . . . . ?
N25 C24 C10 C23 179.27(17) . . . . ?
N25 C24 C39 C49 -177.6(2) . . . . ?
C1 C27 C40 C50 0.4(3) . . . . ?
C1 C27 C40 C51 -179.3(2) . . . . ?
C1 C28 C41 C50 -0.3(3) . . . . ?
N31 C32 C70 C33 -179.71(17) . . . . ?
N31 C32 C43 C53 179.8(3) . . . . ?
C32 C70 C33 C44 -0.2(2) . . . . ?
C32 C43 C53 C44 -0.1(3) . . . . ?
C32 C43 C53 C60 179.2(2) . . . . ?
C27 C40 C50 C41 0.1(3) . . . . ?
C27 C40 C50 C58 -179.5(2) . . . . ?
C70 C33 C44 C53 0.1(3) . . . . ?
C70 C33 C44 C54 -179.1(2) . . . . ?
C28 C41 C50 C40 -0.1(3) . . . . ?
C28 C41 C50 C58 179.4(2) . . . . ?
C33 C44 C53 C43 0.0(3) . . . . ?
C33 C44 C53 C60 -179.3(2) . . . . ?
C21 C36 C46 C37 -1.0(3) . . . . ?
C21 C36 C46 C56 180.0(2) . . . . ?
C21 C9 C22 C37 -1.0(2) . . . . ?
C23 C38 C49 C39 0.8(3) . . . . ?
C23 C38 C49 C57 -178.6(2) . . . . ?
C23 C10 C24 C39 1.9(2) . . . . ?
C38 C49 C39 C24 -0.6(3) . . . . ?
C22 C37 C46 C36 1.9(3) . . . . ?
C22 C37 C46 C56 -179.1(2) . . . . ?
C24 C39 C49 C57 178.8(2) . . . . ?
C36 C46 C37 C47 -176.3(2) . . . . ?


_olex2_date_sample_data_collection 2019-05-24
_olex2_submission_original_sample_id Si(MeObzimpy)2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_full_min 0.863
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O62 H62a 1 0.9584 0.0030 0.0817
O62 H62b 1 0.9584 0.0030 0.0884
H62a H62b 1 1.5151 0.0060 0.0296
O63 H63a 1 0.9584 0.0030 -0.0916
O63 H63b 1 0.9584 0.0030 0.0884
H63a H63b 1 1.5151 0.0060 0.0171

_chemical_name_common            Si(Me4MeOBzimpy)2
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/chloroform'
####################################################################### 
# 
# 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_SI(Me4bzimpy)2
_database_code_depnum_ccdc_archive 'CCDC 2056293'
loop_
_audit_author_name
_audit_author_address
'Thomas A. Schmedake'
;University of North Carolina at Charlotte
United States of America
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
bis[2,6-bis(5,6-dimethylbenzimidazol-2-yl)pyridine)silicon(IV)
_chemical_formula_moiety         'C46 H38 N10 Si, H2 O, 7(H O)'
_chemical_formula_sum            'C46 H47 N10 O8 Si'
_chemical_formula_weight         896.034
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C46 H38 N10 Si'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   22.1141(15)
_cell_length_b                   10.9744(4)
_cell_length_c                   19.8058(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4806.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5068
_cell_measurement_temperature    90(4)
_cell_measurement_theta_max      28.4990
_cell_measurement_theta_min      3.8220
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1885.193
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.056
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.8629
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15306
_diffrn_reflns_point_group_measured_fraction_full 0.7697
_diffrn_reflns_point_group_measured_fraction_max 0.6329
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.8629
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00   9.00   1.00  245.00    --   -9.66 -77.00 -30.00   84
  2  ω    -53.00  -8.00   1.00  245.00    --   -9.66 -38.00-180.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245977000
_diffrn_orient_matrix_UB_12      -0.0402700000
_diffrn_orient_matrix_UB_13      -0.0052983000
_diffrn_orient_matrix_UB_21      0.0202006000
_diffrn_orient_matrix_UB_22      -0.0501899000
_diffrn_orient_matrix_UB_23      -0.0001378000
_diffrn_orient_matrix_UB_31      -0.0035997000
_diffrn_orient_matrix_UB_32      -0.0062136000
_diffrn_orient_matrix_UB_33      0.0354569000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.389
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              -26
_reflns_number_gt                6653
_reflns_number_total             7865
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4177
_refine_diff_density_min         -0.2902
_refine_diff_density_rms         0.0575
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.13(14)
_refine_ls_d_res_high            0.7398
_refine_ls_d_res_low             6.1222
_refine_ls_goodness_of_fit_ref   1.0511
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     624
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.0506
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+1.0251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1288
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6 = O1-H1 = O7-H7 = O5-H5a = O9-H9a = O2-H2a
 0.9584 with sigma of 0.003
 O8-H8
 0.9584 with sigma of 0.001
3.a Free rotating group:
 O4(H4a,H4b)
3.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C25(H25), C38(H38), C28(H28), C15(H15), C34(H34), C2(H2), C9(H9),
 C33(H33), C18(H18), C5(H5), C10(H10), C11(H11), C32(H32)
3.c Idealised Me refined as rotating group:
 C43(H43a,H43b,H43c), C46(H46a,H46b,H46c), C23(H23a,H23b,H23c), C44(H44a,H44b,
 H44c), C45(H45a,H45b,H45c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C22(H22a,
 H22b,H22c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Si1 Si 0.19357(4) 0.27029(7) 0.02408(4) 0.01559(17) Uani 1.000000 .
N1 N 0.19983(11) 0.1074(2) -0.00332(13) 0.0181(5) Uani 1.000000 .
N8 N 0.11411(11) 0.2938(2) -0.00383(13) 0.0164(5) Uani 1.000000 .
N3 N 0.27234(11) 0.2422(2) 0.05389(13) 0.0186(5) Uani 1.000000 .
N10 N 0.15526(11) 0.2224(2) 0.10430(13) 0.0174(5) Uani 1.000000 .
N7 N 0.17236(12) 0.4013(2) -0.16176(13) 0.0186(5) Uani 1.000000 .
N6 N 0.21063(11) 0.3274(2) -0.06276(13) 0.0165(5) Uani 1.000000 .
C35 C 0.06895(14) 0.2668(3) 0.03864(15) 0.0195(7) Uani 1.000000 .
N9 N 0.06607(12) 0.1883(2) 0.15821(13) 0.0204(6) Uani 1.000000 .
C30 C 0.16128(13) 0.3562(3) -0.10125(15) 0.0173(6) Uani 1.000000 .
C6 C 0.20218(14) -0.0882(3) -0.03379(16) 0.0216(7) Uani 1.000000 .
N5 N 0.20821(11) 0.4237(2) 0.05948(13) 0.0191(5) Uani 1.000000 .
C41 C 0.22314(15) 0.1571(3) 0.20186(16) 0.0200(6) Uani 1.000000 .
H41 H 0.26084(15) 0.1724(3) 0.18050(16) 0.0240(8) Uiso 1.000000 R
N2 N 0.25627(12) -0.0657(2) -0.00142(14) 0.0235(6) Uani 1.000000 .
N4 N 0.27469(13) 0.5507(2) 0.11198(14) 0.0268(6) Uani 1.000000 .
C25 C 0.32114(14) 0.3565(3) -0.09276(16) 0.0179(6) Uani 1.000000 .
H25 H 0.33744(14) 0.3265(3) -0.05159(16) 0.0215(8) Uiso 1.000000 R
C31 C 0.10411(14) 0.3356(3) -0.06775(15) 0.0165(6) Uani 1.000000 .
C1 C 0.16661(14) 0.0177(3) -0.03537(15) 0.0190(6) Uani 1.000000 .
C13 C 0.26415(14) 0.4413(3) 0.08659(16) 0.0228(7) Uani 1.000000 .
C38 C 0.11179(16) 0.1118(3) 0.26641(17) 0.0255(7) Uani 1.000000 .
H38 H 0.07431(16) 0.0964(3) 0.28824(17) 0.0306(9) Uiso 1.000000 R
C28 C 0.27343(14) 0.4471(3) -0.21507(15) 0.0207(7) Uani 1.000000 .
H28 H 0.25724(14) 0.4783(3) -0.25600(15) 0.0248(8) Uiso 1.000000 R
C24 C 0.25917(14) 0.3607(2) -0.10286(15) 0.0175(6) Uani 1.000000 .
C12 C 0.30256(14) 0.3343(3) 0.08465(15) 0.0216(7) Uani 1.000000 .
C8 C 0.29559(14) 0.1284(3) 0.04833(16) 0.0222(7) Uani 1.000000 .
C7 C 0.25233(14) 0.0506(3) 0.01520(16) 0.0209(7) Uani 1.000000 .
C15 C 0.20443(17) 0.7279(3) 0.12180(18) 0.0299(8) Uani 1.000000 .
H15 H 0.23267(17) 0.7804(3) 0.14332(18) 0.0358(10) Uiso 1.000000 R
C39 C 0.16530(16) 0.0874(3) 0.29841(16) 0.0257(7) Uani 1.000000 .
C36 C 0.09407(13) 0.2247(3) 0.10275(15) 0.0176(6) Uani 1.000000 .
C26 C 0.35903(14) 0.3971(3) -0.14426(16) 0.0211(7) Uani 1.000000 .
C29 C 0.23488(14) 0.4055(2) -0.16410(16) 0.0181(6) Uani 1.000000 .
C40 C 0.22098(15) 0.1099(3) 0.26691(16) 0.0226(7) Uani 1.000000 .
C34 C 0.00979(14) 0.2824(3) 0.01948(18) 0.0251(7) Uani 1.000000 .
H34 H -0.02247(14) 0.2630(3) 0.04927(18) 0.0301(8) Uiso 1.000000 R
C2 C 0.11036(14) 0.0176(3) -0.06662(16) 0.0221(7) Uani 1.000000 .
H2 H 0.08654(14) 0.0896(3) -0.06801(16) 0.0266(8) Uiso 1.000000 R
C9 C 0.35248(15) 0.1039(3) 0.07299(18) 0.0282(8) Uani 1.000000 .
H9 H 0.36996(15) 0.0253(3) 0.06819(18) 0.0338(9) Uiso 1.000000 R
C42 C 0.16898(14) 0.1813(2) 0.16853(16) 0.0191(7) Uani 1.000000 .
C16 C 0.14665(18) 0.7659(3) 0.10956(18) 0.0304(8) Uani 1.000000 .
C17 C 0.10420(17) 0.6885(3) 0.07650(18) 0.0302(8) Uani 1.000000 .
C27 C 0.33478(14) 0.4425(3) -0.20552(16) 0.0200(7) Uani 1.000000 .
C37 C 0.11326(14) 0.1600(3) 0.20080(16) 0.0205(7) Uani 1.000000 .
C43 C 0.42634(14) 0.3906(3) -0.13465(18) 0.0260(7) Uani 1.000000 .
H43a H 0.43535(14) 0.3648(19) -0.0884(4) 0.0390(11) Uiso 1.000000 GR
H43b H 0.44352(19) 0.3318(15) -0.1665(8) 0.0390(11) Uiso 1.000000 GR
H43c H 0.44407(18) 0.4712(6) -0.1428(11) 0.0390(11) Uiso 1.000000 GR
C46 C 0.27915(17) 0.0846(3) 0.30386(17) 0.0292(8) Uani 1.000000 .
H46a H 0.31348(17) 0.103(2) 0.2743(4) 0.0439(12) Uiso 1.000000 GR
H46b H 0.2813(5) 0.1357(16) 0.3444(6) 0.0439(12) Uiso 1.000000 GR
H46c H 0.2806(5) -0.0015(6) 0.3169(10) 0.0439(12) Uiso 1.000000 GR
C14 C 0.22125(15) 0.6102(3) 0.10202(16) 0.0256(7) Uani 1.000000 .
C19 C 0.17887(15) 0.5344(3) 0.06915(16) 0.0211(7) Uani 1.000000 .
C33 C -0.00142(15) 0.3275(3) -0.04484(19) 0.0281(8) Uani 1.000000 .
H33 H -0.04202(15) 0.3408(3) -0.05870(19) 0.0338(9) Uiso 1.000000 R
C23 C 0.04061(17) 0.7323(3) 0.0641(2) 0.0402(10) Uani 1.000000 .
H23a H 0.0214(4) 0.752(2) 0.1074(3) 0.0603(14) Uiso 1.000000 GR
H23b H 0.04162(19) 0.8053(15) 0.0356(12) 0.0603(14) Uiso 1.000000 GR
H23c H 0.0175(4) 0.6682(10) 0.0414(13) 0.0603(14) Uiso 1.000000 GR
C18 C 0.12046(15) 0.5730(3) 0.05634(17) 0.0242(7) Uani 1.000000 .
H18 H 0.09231(15) 0.5213(3) 0.03421(17) 0.0290(8) Uiso 1.000000 R
C44 C 0.37671(15) 0.4841(3) -0.26096(17) 0.0271(7) Uani 1.000000 .
H44a H 0.3987(8) 0.4137(4) -0.2791(8) 0.0406(11) Uiso 1.000000 GR
H44b H 0.35309(18) 0.5222(18) -0.2971(5) 0.0406(11) Uiso 1.000000 GR
H44c H 0.4056(6) 0.5432(15) -0.2427(3) 0.0406(11) Uiso 1.000000 GR
C45 C 0.16378(18) 0.0368(3) 0.36950(18) 0.0344(9) Uani 1.000000 .
H45a H 0.1817(10) 0.0961(10) 0.4007(3) 0.0516(13) Uiso 1.000000 GR
H45b H 0.1218(2) 0.021(2) 0.3826(5) 0.0516(13) Uiso 1.000000 GR
H45c H 0.1869(10) -0.0393(12) 0.3712(3) 0.0516(13) Uiso 1.000000 GR
C5 C 0.18095(17) -0.1963(3) -0.06421(19) 0.0286(8) Uani 1.000000 .
H5 H 0.20484(17) -0.2682(3) -0.06335(19) 0.0343(9) Uiso 1.000000 R
C10 C 0.38331(16) 0.1965(3) 0.1048(2) 0.0334(8) Uani 1.000000 .
H10 H 0.42220(16) 0.1804(3) 0.1231(2) 0.0401(10) Uiso 1.000000 R
C4 C 0.12596(17) -0.1963(3) -0.09474(19) 0.0297(8) Uani 1.000000 .
C3 C 0.08971(16) -0.0890(3) -0.09564(18) 0.0278(7) Uani 1.000000 .
C20 C 0.02882(17) -0.0902(3) -0.1295(2) 0.0379(9) Uani 1.000000 .
H20a H 0.0017(4) -0.1455(19) -0.1050(8) 0.0568(14) Uiso 1.000000 GR
H20b H 0.0118(6) -0.0078(6) -0.1292(12) 0.0568(14) Uiso 1.000000 GR
H20c H 0.0333(2) -0.118(2) -0.1762(4) 0.0568(14) Uiso 1.000000 GR
C21 C 0.1008(2) -0.3129(4) -0.1245(3) 0.0524(12) Uani 1.000000 .
H21a H 0.1316(6) -0.3770(9) -0.1222(15) 0.0786(18) Uiso 1.000000 GR
H21b H 0.0651(9) -0.3382(17) -0.0989(11) 0.0786(18) Uiso 1.000000 GR
H21c H 0.0896(14) -0.2990(9) -0.1718(5) 0.0786(18) Uiso 1.000000 GR
C11 C 0.35920(15) 0.3128(3) 0.11086(18) 0.0295(8) Uani 1.000000 .
H11 H 0.38125(15) 0.3759(3) 0.13256(18) 0.0354(9) Uiso 1.000000 R
C22 C 0.12773(19) 0.8914(3) 0.1318(2) 0.0421(10) Uani 1.000000 .
H22a H 0.0959(9) 0.8847(3) 0.1660(11) 0.0631(15) Uiso 1.000000 GR
H22b H 0.1626(4) 0.9342(10) 0.1510(13) 0.0631(15) Uiso 1.000000 GR
H22c H 0.1124(12) 0.9371(9) 0.0929(4) 0.0631(15) Uiso 1.000000 GR
C32 C 0.04557(15) 0.3539(3) -0.08959(17) 0.0243(7) Uani 1.000000 .
H32 H 0.03748(15) 0.3836(3) -0.13374(17) 0.0291(8) Uiso 1.000000 R
O4 O -0.02401(13) -0.0097(3) 0.18409(16) 0.0490(7) Uani 1.000000 .
H4a H -0.0504(16) 0.048(3) 0.177(2) 0.0735(11) Uiso 1.000000 G
H4b H -0.0394(19) -0.053(4) 0.2166(18) 0.0735(11) Uiso 1.000000 G
O2 O -0.03389(13) 0.3560(3) 0.20369(19) 0.0617(9) Uani 1.000000 D
O7 O 0.36505(16) -0.1011(3) 0.2048(2) 0.0744(11) Uani 1.000000 D
O9 O 0.06665(12) 0.4111(2) -0.25283(13) 0.0348(6) Uani 1.000000 D
O5 O -0.01155(16) 0.2085(3) -0.23070(18) 0.0624(9) Uani 1.000000 D
O6 O 0.39017(16) -0.2641(3) -0.14696(18) 0.0609(9) Uani 1.000000 D
H6 H 0.391(3) -0.223(5) -0.1898(15) 0.0914(13) Uiso 1.000000 DR
O1 O 0.37356(12) -0.2945(2) 0.11689(16) 0.0448(7) Uani 1.000000 D
H1 H 0.3413(16) -0.353(4) 0.120(3) 0.083(18) Uiso 1.000000 D
H5a H 0.0121(19) 0.275(3) -0.248(3) 0.068(15) Uiso 1.000000 D
H2a H -0.033(6) 0.297(11) 0.168(5) 0.30(7) Uiso 1.000000 D
H7 H 0.373(2) -0.1830(16) 0.190(2) 0.052(13) Uiso 1.000000 D
H9a H 0.060(2) 0.4929(15) -0.268(2) 0.057(13) Uiso 1.000000 D
O8 O 0.36590(12) -0.1924(3) -0.00812(16) 0.0461(7) Uani 1.000000 D
H8 H 0.358(4) -0.239(8) -0.048(3) 0.20(4) Uiso 1.000000 D


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.873(3) . ?
Si1 N8 1.860(3) . ?
Si1 N3 1.865(3) . ?
Si1 N10 1.876(3) . ?
Si1 N6 1.869(3) . ?
Si1 N5 1.852(3) . ?
N1 C1 1.383(4) . ?
N1 C7 1.368(4) . ?
N8 C35 1.339(4) . ?
N8 C31 1.364(4) . ?
N3 C12 1.356(4) . ?
N3 C8 1.355(4) . ?
N10 C36 1.354(4) . ?
N10 C42 1.383(4) . ?
N7 C30 1.319(4) . ?
N7 C29 1.384(4) . ?
N6 C30 1.368(4) . ?
N6 C24 1.384(4) . ?
C35 C36 1.461(4) . ?
C35 C34 1.373(4) . ?
N9 C36 1.323(4) . ?
N9 C37 1.377(4) . ?
C30 C31 1.446(4) . ?
C6 N2 1.380(4) . ?
C6 C1 1.404(4) . ?
C6 C5 1.411(5) . ?
N5 C13 1.362(4) . ?
N5 C19 1.390(4) . ?
C41 C40 1.389(5) . ?
C41 C42 1.393(4) . ?
N2 C7 1.321(4) . ?
N4 C13 1.322(4) . ?
N4 C14 1.364(4) . ?
C25 C24 1.386(4) . ?
C25 C26 1.393(4) . ?
C31 C32 1.380(4) . ?
C1 C2 1.389(4) . ?
C13 C12 1.450(5) . ?
C38 C39 1.369(5) . ?
C38 C37 1.403(5) . ?
C28 C29 1.398(4) . ?
C28 C27 1.371(4) . ?
C24 C29 1.415(4) . ?
C12 C11 1.376(5) . ?
C8 C7 1.440(5) . ?
C8 C9 1.376(5) . ?
C15 C16 1.366(5) . ?
C15 C14 1.401(5) . ?
C39 C40 1.402(5) . ?
C39 C45 1.514(5) . ?
C26 C27 1.417(4) . ?
C26 C43 1.502(4) . ?
C40 C46 1.506(5) . ?
C34 C33 1.389(5) . ?
C2 C3 1.382(4) . ?
C9 C10 1.377(5) . ?
C42 C37 1.408(4) . ?
C16 C17 1.426(5) . ?
C16 C22 1.505(5) . ?
C17 C23 1.506(5) . ?
C17 C18 1.376(4) . ?
C27 C44 1.508(5) . ?
C14 C19 1.412(5) . ?
C19 C18 1.383(5) . ?
C33 C32 1.396(5) . ?
C5 C4 1.358(5) . ?
C10 C11 1.388(5) . ?
C4 C3 1.425(5) . ?
C4 C21 1.515(5) . ?
C3 C20 1.504(5) . ?

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
N8 Si1 N1 96.68(11) . . ?
N3 Si1 N1 82.24(11) . . ?
N3 Si1 N8 178.03(12) . . ?
N10 Si1 N1 90.66(11) . . ?
N10 Si1 N8 82.18(11) . . ?
N10 Si1 N3 96.16(11) . . ?
N6 Si1 N1 92.21(11) . . ?
N6 Si1 N8 82.57(11) . . ?
N6 Si1 N3 99.11(11) . . ?
N6 Si1 N10 164.71(12) . . ?
N5 Si1 N1 164.60(12) . . ?
N5 Si1 N8 98.71(11) . . ?
N5 Si1 N3 82.36(11) . . ?
N5 Si1 N10 90.74(11) . . ?
N5 Si1 N6 90.46(11) . . ?
C1 N1 Si1 140.6(2) . . ?
C7 N1 Si1 114.8(2) . . ?
C7 N1 C1 104.5(2) . . ?
C35 N8 Si1 119.1(2) . . ?
C31 N8 Si1 118.4(2) . . ?
C31 N8 C35 122.4(3) . . ?
C12 N3 Si1 118.6(2) . . ?
C8 N3 Si1 118.8(2) . . ?
C8 N3 C12 122.4(3) . . ?
C36 N10 Si1 115.3(2) . . ?
C42 N10 Si1 140.5(2) . . ?
C42 N10 C36 104.2(2) . . ?
C29 N7 C30 103.2(2) . . ?
C30 N6 Si1 115.4(2) . . ?
C24 N6 Si1 140.6(2) . . ?
C24 N6 C30 103.8(2) . . ?
C36 C35 N8 109.4(3) . . ?
C34 C35 N8 120.6(3) . . ?
C34 C35 C36 130.0(3) . . ?
C37 N9 C36 102.8(3) . . ?
N6 C30 N7 116.4(3) . . ?
C31 C30 N7 129.6(3) . . ?
C31 C30 N6 113.9(3) . . ?
C1 C6 N2 110.3(3) . . ?
C5 C6 N2 129.6(3) . . ?
C5 C6 C1 120.0(3) . . ?
C13 N5 Si1 115.9(2) . . ?
C19 N5 Si1 139.9(2) . . ?
C19 N5 C13 104.2(3) . . ?
C42 C41 C40 118.7(3) . . ?
C7 N2 C6 103.4(2) . . ?
C14 N4 C13 103.1(3) . . ?
C26 C25 C24 118.6(3) . . ?
C30 C31 N8 109.7(3) . . ?
C32 C31 N8 119.5(3) . . ?
C32 C31 C30 130.8(3) . . ?
C6 C1 N1 106.4(3) . . ?
C2 C1 N1 132.9(3) . . ?
C2 C1 C6 120.7(3) . . ?
N4 C13 N5 116.0(3) . . ?
C12 C13 N5 114.0(3) . . ?
C12 C13 N4 130.0(3) . . ?
C37 C38 C39 118.8(3) . . ?
C27 C28 C29 119.5(3) . . ?
C25 C24 N6 132.5(3) . . ?
C29 C24 N6 106.8(3) . . ?
C29 C24 C25 120.7(3) . . ?
C13 C12 N3 109.1(3) . . ?
C11 C12 N3 119.4(3) . . ?
C11 C12 C13 131.4(3) . . ?
C7 C8 N3 109.3(3) . . ?
C9 C8 N3 119.9(3) . . ?
C9 C8 C7 130.7(3) . . ?
N2 C7 N1 115.4(3) . . ?
C8 C7 N1 114.6(3) . . ?
C8 C7 N2 130.0(3) . . ?
C14 C15 C16 118.7(3) . . ?
C40 C39 C38 121.2(3) . . ?
C45 C39 C38 118.9(3) . . ?
C45 C39 C40 119.9(3) . . ?
C35 C36 N10 113.9(3) . . ?
N9 C36 N10 116.3(3) . . ?
N9 C36 C35 129.7(3) . . ?
C27 C26 C25 120.8(3) . . ?
C43 C26 C25 119.2(3) . . ?
C43 C26 C27 120.0(3) . . ?
C28 C29 N7 130.1(3) . . ?
C24 C29 N7 109.8(3) . . ?
C24 C29 C28 120.1(3) . . ?
C39 C40 C41 120.6(3) . . ?
C46 C40 C41 119.3(3) . . ?
C46 C40 C39 120.1(3) . . ?
C33 C34 C35 117.9(3) . . ?
C3 C2 C1 118.8(3) . . ?
C10 C9 C8 118.1(3) . . ?
C41 C42 N10 133.4(3) . . ?
C37 C42 N10 106.2(3) . . ?
C37 C42 C41 120.4(3) . . ?
C17 C16 C15 121.0(3) . . ?
C22 C16 C15 119.2(3) . . ?
C22 C16 C17 119.8(3) . . ?
C23 C17 C16 119.9(3) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 C23 119.4(3) . . ?
C26 C27 C28 120.4(3) . . ?
C44 C27 C28 119.8(3) . . ?
C44 C27 C26 119.8(3) . . ?
C38 C37 N9 129.4(3) . . ?
C42 C37 N9 110.3(3) . . ?
C42 C37 C38 120.2(3) . . ?
C15 C14 N4 129.1(3) . . ?
C19 C14 N4 111.1(3) . . ?
C19 C14 C15 119.7(3) . . ?
C14 C19 N5 105.6(3) . . ?
C18 C19 N5 132.7(3) . . ?
C18 C19 C14 121.6(3) . . ?
C32 C33 C34 121.6(3) . . ?
C19 C18 C17 118.2(3) . . ?
C4 C5 C6 119.2(3) . . ?
C11 C10 C9 121.9(3) . . ?
C3 C4 C5 120.6(3) . . ?
C21 C4 C5 120.1(3) . . ?
C21 C4 C3 119.1(3) . . ?
C4 C3 C2 120.6(3) . . ?
C20 C3 C2 119.3(3) . . ?
C20 C3 C4 120.1(3) . . ?
C10 C11 C12 118.3(3) . . ?
C33 C32 C31 118.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 N1 C1 C6 -176.4(4) . . . . ?
Si1 N1 C1 C2 5.1(4) . . . . ?
Si1 N1 C7 N2 177.4(2) . . . . ?
Si1 N1 C7 C8 -4.3(2) . . . . ?
Si1 N8 C35 C36 1.6(2) . . . . ?
Si1 N8 C35 C34 -179.6(2) . . . . ?
Si1 N8 C31 C30 -1.4(2) . . . . ?
Si1 N8 C31 C32 -179.9(2) . . . . ?
Si1 N3 C12 C13 -0.8(2) . . . . ?
Si1 N3 C12 C11 175.8(2) . . . . ?
Si1 N3 C8 C7 3.1(2) . . . . ?
Si1 N3 C8 C9 -176.8(2) . . . . ?
Si1 N10 C36 C35 -1.1(2) . . . . ?
Si1 N10 C36 N9 178.3(2) . . . . ?
Si1 N10 C42 C41 -0.1(4) . . . . ?
Si1 N10 C42 C37 -178.0(3) . . . . ?
Si1 N6 C30 N7 177.4(2) . . . . ?
Si1 N6 C30 C31 -0.7(2) . . . . ?
Si1 N6 C24 C25 4.9(4) . . . . ?
Si1 N6 C24 C29 -175.3(3) . . . . ?
Si1 N5 C13 N4 -179.9(2) . . . . ?
Si1 N5 C13 C12 -1.6(2) . . . . ?
Si1 N5 C19 C14 178.9(4) . . . . ?
Si1 N5 C19 C18 3.0(4) . . . . ?
N1 C1 C6 N2 0.2(3) . . . . ?
N1 C1 C6 C5 -178.6(3) . . . . ?
N1 C1 C2 C3 178.9(4) . . . . ?
N1 C7 N2 C6 0.2(3) . . . . ?
N1 C7 C8 N3 0.8(3) . . . . ?
N1 C7 C8 C9 -179.3(3) . . . . ?
N8 C35 C36 N10 -0.3(3) . . . . ?
N8 C35 C36 N9 -179.6(2) . . . . ?
N8 C35 C34 C33 -0.3(3) . . . . ?
N8 C31 C30 N7 -176.5(2) . . . . ?
N8 C31 C30 N6 1.3(3) . . . . ?
N8 C31 C32 C33 -0.6(3) . . . . ?
N3 C12 C13 N5 1.5(3) . . . . ?
N3 C12 C13 N4 179.5(2) . . . . ?
N3 C12 C11 C10 -0.1(3) . . . . ?
N3 C8 C7 N2 178.9(2) . . . . ?
N3 C8 C9 C10 2.0(4) . . . . ?
N10 C36 C35 C34 -178.9(2) . . . . ?
N10 C36 N9 C37 0.5(3) . . . . ?
N10 C42 C41 C40 -176.8(3) . . . . ?
N10 C42 C37 N9 -0.7(3) . . . . ?
N10 C42 C37 C38 177.0(2) . . . . ?
N7 C30 N6 C24 1.5(3) . . . . ?
N7 C30 C31 C32 1.8(4) . . . . ?
N7 C29 C28 C27 179.7(3) . . . . ?
N7 C29 C24 N6 0.6(2) . . . . ?
N7 C29 C24 C25 -179.6(2) . . . . ?
N6 C30 C31 C32 179.6(2) . . . . ?
N6 C24 C25 C26 179.6(3) . . . . ?
N6 C24 C29 C28 179.7(2) . . . . ?
C35 C36 N9 C37 179.8(3) . . . . ?
C35 C34 C33 C32 1.4(4) . . . . ?
N9 C37 C38 C39 177.9(3) . . . . ?
N9 C37 C42 C41 -179.0(2) . . . . ?
C30 C31 C32 C33 -178.7(3) . . . . ?
C6 N2 C7 C8 -177.9(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
C6 C5 C4 C21 -176.8(4) . . . . ?
N5 C13 N4 C14 1.0(3) . . . . ?
N5 C13 C12 C11 -174.5(3) . . . . ?
N5 C19 C14 N4 0.5(3) . . . . ?
N5 C19 C14 C15 -177.1(2) . . . . ?
N5 C19 C18 C17 175.5(4) . . . . ?
C41 C40 C39 C38 -0.5(4) . . . . ?
C41 C40 C39 C45 -179.6(3) . . . . ?
C41 C42 C37 C38 -1.2(3) . . . . ?
N2 C7 C8 C9 -1.3(4) . . . . ?
N4 C13 C12 C11 3.5(5) . . . . ?
N4 C14 C15 C16 -176.2(4) . . . . ?
N4 C14 C19 C18 177.1(3) . . . . ?
C25 C24 C29 C28 -0.5(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 C26 C27 C44 -179.0(3) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C20 179.9(3) . . . . ?
C13 C12 C11 C10 175.6(4) . . . . ?
C38 C39 C40 C46 178.7(3) . . . . ?
C28 C27 C26 C43 179.1(3) . . . . ?
C12 C11 C10 C9 0.7(4) . . . . ?
C8 C9 C10 C11 -1.6(4) . . . . ?
C15 C16 C17 C23 179.5(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C14 C19 C18 -0.6(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C21 177.6(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C14 0.0(4) . . . . ?
C5 C4 C3 C20 -179.8(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.069
_oxdiff_exptl_absorpt_empirical_full_min 0.955
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O2 H2a 1 0.9584 0.0030 0.0001
O7 H7 1 0.9584 0.0030 -0.0010
O9 H9a 1 0.9584 0.0030 0.0009
O5 H5a 1 0.9584 0.0030 0.0001
O6 H6 1 0.9584 0.0030 -0.0012
O1 H1 1 0.9584 0.0030 0.0004
O8 H8 1 0.9584 0.0010 -0.0000

####################################################################### 
# 
# 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_MK_Si(bzimpyOMe)2_100K_Cu_X3
_database_code_depnum_ccdc_archive 'CCDC 2049551'
loop_
_audit_author_name
_audit_author_address
'Thomas Schmedake'
;University of North Carolina at Charlotte
United States of America
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
loop_
_audit_author_email
tschmeda@uncc.edu
mkocherg@uncc.edu
_chemical_name_systematic        
bis(2,6-di(benzamidizol-2-yl)-4-methoxypyridine)silicon(IV)
_chemical_formula_moiety         'C40 H26 N10 O2 Si'
_chemical_formula_sum            'C40 H26 N10 O2 Si'
_chemical_formula_weight         706.804
_chemical_oxdiff_formula         'C40 H26 N10 O2 Si'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.5059(3)
_cell_length_b                   30.4222(7)
_cell_length_c                   11.8486(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.699(3)
_cell_angle_gamma                90
_cell_volume                     3329.03(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      66.5550
_cell_measurement_theta_min      4.0830
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             1469.469
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.0396
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22280
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        66.7278
_diffrn_reflns_theta_max         66.73
_diffrn_reflns_theta_min         4.11
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -18.00   1.00   15.00    --  -41.49 125.00 150.00   26
  2  ω     29.00 111.00   1.00   15.00    --   41.49  38.00 -60.00   82
  3  ω     35.00 116.00   1.00   15.00    --   41.49  38.00-180.00   81
  4  ω     24.00  92.00   1.00   40.00    --   92.50-125.00 120.00   68
  5  ω     34.00  82.00   1.00   40.00    --   92.50 -95.00   0.00   48
  6  ω     47.00  95.00   1.00   40.00    --   92.50-125.00 150.00   48
  7  ω     23.00  50.00   1.00   40.00    --   92.50-125.00  90.00   27
  8  ω    107.00 166.00   1.00   40.00    --   92.50 125.00-180.00   59
  9  ω     79.00 106.00   1.00   40.00    --   92.50  15.00 150.00   27
 10  ω     51.00  84.00   1.00   40.00    --   92.50 -95.00 -90.00   33
 11  ω     95.00 120.00   1.00   40.00    --   92.50 -61.00 -90.00   25
 12  ω     70.00 108.00   1.00   40.00    --   92.50  30.00  90.00   38
 13  ω    123.00 150.00   1.00   40.00    --   92.50  30.00  90.00   27
 14  ω     37.00  69.00   1.00   40.00    --   92.50 -95.00 -30.00   32
 15  ω     21.00  69.00   1.00   40.00    --   92.50 -61.00 -90.00   48
 16  ω     24.00  52.00   1.00   40.00    --   92.50 -95.00-120.00   28
 17  ω     62.00  87.00   1.00   40.00    --   92.50  77.00  90.00   25
 18  ω    138.00 169.00   1.00   40.00    --   92.50  77.00  90.00   31
 19  ω     84.00 145.00   1.00   40.00    --   92.50  77.00   0.00   61
 20  ω     21.00  81.00   1.00   40.00    --   92.50 -61.00-120.00   60
 21  ω    135.00 169.00   1.00   40.00    --   92.50  15.00 150.00   34
 22  ω    121.00 148.00   1.00   40.00    --   92.50 125.00   0.00   27
 23  ω     28.00 137.00   1.00   40.00    --   92.50 -15.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0861936000
_diffrn_orient_matrix_UB_12      0.0113090000
_diffrn_orient_matrix_UB_13      0.1239420000
_diffrn_orient_matrix_UB_21      -0.0658850000
_diffrn_orient_matrix_UB_22      -0.0402146000
_diffrn_orient_matrix_UB_23      0.0474998000
_diffrn_orient_matrix_UB_31      0.1265483000
_diffrn_orient_matrix_UB_32      -0.0286216000
_diffrn_orient_matrix_UB_33      -0.0178832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4991
_reflns_number_total             5884
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3176
_refine_diff_density_min         -0.4619
_refine_diff_density_rms         0.0909
_refine_ls_d_res_high            0.8392
_refine_ls_d_res_low             10.7665
_refine_ls_goodness_of_fit_ref   1.0772
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     582
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.0772
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+1.7804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
;
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_refinement_flags_posn
Si1 Si 0.16620(5) 0.630368(15) 0.41549(4) 0.01716(14) Uani 1.000000 .
N3 N 0.18955(16) 0.68843(5) 0.46481(14) 0.0181(3) Uani 1.000000 .
O2 O 0.08837(15) 0.44988(4) 0.22509(13) 0.0267(3) Uani 1.000000 .
O1 O 0.27411(15) 0.81413(4) 0.57520(12) 0.0248(3) Uani 1.000000 .
N10 N -0.00527(16) 0.61805(5) 0.46035(14) 0.0186(3) Uani 1.000000 .
N1 N 0.27395(16) 0.61964(5) 0.56720(14) 0.0187(3) Uani 1.000000 .
N6 N 0.33122(16) 0.62744(5) 0.35602(14) 0.0187(3) Uani 1.000000 .
N5 N 0.06271(16) 0.65699(5) 0.27785(14) 0.0183(3) Uani 1.000000 .
N8 N 0.14298(16) 0.57287(5) 0.36178(14) 0.0195(3) Uani 1.000000 .
N4 N -0.00387(17) 0.72170(5) 0.18160(15) 0.0213(4) Uani 1.000000 .
N7 N 0.44992(17) 0.58852(5) 0.24164(15) 0.0230(4) Uani 1.000000 .
N9 N -0.17849(17) 0.56636(5) 0.46774(15) 0.0221(4) Uani 1.000000 .
N2 N 0.37435(17) 0.64918(5) 0.74556(15) 0.0216(4) Uani 1.000000 .
C32 C 0.0261(2) 0.54990(6) 0.37396(17) 0.0202(4) Uani 1.000000 .
C30 C 0.0999(2) 0.49003(6) 0.27261(17) 0.0221(4) Uani 1.000000 .
C28 C 0.2380(2) 0.55615(6) 0.30436(17) 0.0201(4) Uani 1.000000 .
C13 C 0.06434(19) 0.70205(6) 0.27818(17) 0.0183(4) Uani 1.000000 .
C8 C 0.26304(19) 0.69718(6) 0.57534(17) 0.0194(4) Uani 1.000000 .
C38 C -0.1024(2) 0.67808(6) 0.57122(18) 0.0220(4) Uani 1.000000 .
C27 C 0.3467(2) 0.58926(6) 0.29809(17) 0.0202(4) Uani 1.000000 .
C19 C -0.01658(19) 0.64627(6) 0.16786(17) 0.0198(4) Uani 1.000000 .
C12 C 0.13928(19) 0.72104(6) 0.38889(17) 0.0191(4) Uani 1.000000 .
C39 C -0.10041(19) 0.63704(6) 0.51802(17) 0.0191(4) Uani 1.000000 .
C34 C -0.2072(2) 0.60468(6) 0.52167(17) 0.0212(4) Uani 1.000000 .
C7 C 0.30637(19) 0.65603(6) 0.63637(17) 0.0189(4) Uani 1.000000 .
C25 C 0.6243(2) 0.64864(7) 0.2232(2) 0.0274(5) Uani 1.000000 .
C22 C 0.4813(2) 0.69736(6) 0.36904(18) 0.0213(4) Uani 1.000000 .
C1 C 0.32824(19) 0.58494(6) 0.64046(18) 0.0205(4) Uani 1.000000 .
C10 C 0.2407(2) 0.77383(6) 0.53343(18) 0.0213(4) Uani 1.000000 .
C11 C 0.1632(2) 0.76452(6) 0.41981(18) 0.0209(4) Uani 1.000000 .
C35 C -0.3182(2) 0.61326(7) 0.57776(18) 0.0249(4) Uani 1.000000 .
C20 C 0.2368(2) 0.85099(6) 0.4969(2) 0.0270(5) Uani 1.000000 .
C9 C 0.2906(2) 0.73956(6) 0.61279(18) 0.0217(4) Uani 1.000000 .
C18 C -0.0601(2) 0.60601(7) 0.11324(18) 0.0229(4) Uani 1.000000 .
C2 C 0.3304(2) 0.53956(6) 0.62265(19) 0.0226(4) Uani 1.000000 .
C3 C 0.3931(2) 0.51372(7) 0.7173(2) 0.0272(5) Uani 1.000000 .
C31 C 0.0005(2) 0.50786(6) 0.33014(18) 0.0221(4) Uani 1.000000 .
C21 C 0.4389(2) 0.65440(6) 0.33421(17) 0.0202(4) Uani 1.000000 .
C6 C 0.38986(19) 0.60388(6) 0.75041(18) 0.0215(4) Uani 1.000000 .
C33 C -0.0596(2) 0.57643(6) 0.43411(17) 0.0196(4) Uani 1.000000 .
C23 C 0.5928(2) 0.71516(7) 0.32818(19) 0.0266(5) Uani 1.000000 .
C26 C 0.5106(2) 0.63004(6) 0.26347(18) 0.0222(4) Uani 1.000000 .
C29 C 0.2209(2) 0.51434(6) 0.25952(18) 0.0229(4) Uani 1.000000 .
C14 C -0.0571(2) 0.68665(6) 0.10940(18) 0.0222(4) Uani 1.000000 .
C15 C -0.1423(2) 0.68709(7) -0.00441(19) 0.0281(5) Uani 1.000000 .
C16 C -0.1854(2) 0.64741(8) -0.0567(2) 0.0306(5) Uani 1.000000 .
C36 C -0.3197(2) 0.65382(7) 0.62874(18) 0.0251(4) Uani 1.000000 .
C37 C -0.2125(2) 0.68569(7) 0.62582(19) 0.0251(4) Uani 1.000000 .
C17 C -0.1449(2) 0.60739(7) 0.00148(19) 0.0292(5) Uani 1.000000 .
C4 C 0.4535(2) 0.53227(7) 0.8264(2) 0.0293(5) Uani 1.000000 .
C5 C 0.4535(2) 0.57701(7) 0.84536(19) 0.0263(4) Uani 1.000000 .
C24 C 0.6629(2) 0.69143(7) 0.2559(2) 0.0296(5) Uani 1.000000 .
C40 C -0.0354(2) 0.42344(7) 0.2322(2) 0.0288(5) Uani 1.000000 .
H35 H -0.392(2) 0.5912(7) 0.5807(19) 0.021(5) Uiso 1.000000 .
H20a H 0.280(2) 0.8770(8) 0.542(2) 0.028(6) Uiso 1.000000 .
H11 H 0.127(2) 0.7870(8) 0.361(2) 0.027(6) Uiso 1.000000 .
H29 H 0.289(2) 0.5014(8) 0.220(2) 0.026(6) Uiso 1.000000 .
H3 H 0.396(2) 0.4808(7) 0.7087(19) 0.020(5) Uiso 1.000000 .
H40a H -0.041(2) 0.4199(8) 0.317(2) 0.026(6) Uiso 1.000000 .
H5 H 0.493(2) 0.5893(7) 0.920(2) 0.019(5) Uiso 1.000000 .
H17 H -0.175(2) 0.5799(8) -0.038(2) 0.022(5) Uiso 1.000000 .
H20b H 0.128(3) 0.8539(7) 0.473(2) 0.025(6) Uiso 1.000000 .
H22 H 0.434(2) 0.7145(8) 0.419(2) 0.024(6) Uiso 1.000000 .
H2 H 0.291(2) 0.5268(8) 0.547(2) 0.026(6) Uiso 1.000000 .
H20c H 0.281(2) 0.8482(7) 0.428(2) 0.021(5) Uiso 1.000000 .
H23 H 0.626(3) 0.7478(8) 0.350(2) 0.032(6) Uiso 1.000000 .
H37 H -0.217(2) 0.7145(8) 0.664(2) 0.029(6) Uiso 1.000000 .
H31 H -0.088(2) 0.4922(7) 0.3399(18) 0.019(5) Uiso 1.000000 .
H36 H -0.399(3) 0.6613(8) 0.670(2) 0.034(6) Uiso 1.000000 .
H18 H -0.033(3) 0.5784(9) 0.151(2) 0.033(6) Uiso 1.000000 .
H40b H -0.122(3) 0.4375(8) 0.183(2) 0.033(6) Uiso 1.000000 .
H4 H 0.497(3) 0.5131(9) 0.888(2) 0.034(6) Uiso 1.000000 .
H38 H -0.030(3) 0.7002(8) 0.573(2) 0.028(6) Uiso 1.000000 .
H24 H 0.743(3) 0.7046(9) 0.227(2) 0.038(7) Uiso 1.000000 .
H9 H 0.348(2) 0.7469(8) 0.691(2) 0.026(6) Uiso 1.000000 .
H15 H -0.171(3) 0.7143(9) -0.041(2) 0.042(7) Uiso 1.000000 .
H16 H -0.243(3) 0.6466(8) -0.132(2) 0.032(6) Uiso 1.000000 .
H25 H 0.673(3) 0.6325(8) 0.176(2) 0.034(6) Uiso 1.000000 .
H40c H -0.017(3) 0.3948(9) 0.200(2) 0.042(7) Uiso 1.000000 .


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 N3 1.8574(16) . ?
Si1 N10 1.8682(16) . ?
Si1 N1 1.8748(17) . ?
Si1 N6 1.8679(16) . ?
Si1 N5 1.8770(16) . ?
Si1 N8 1.8565(16) . ?
N3 C8 1.357(3) . ?
N3 C12 1.348(2) . ?
O2 C30 1.338(2) . ?
O2 C40 1.444(3) . ?
O1 C10 1.332(2) . ?
O1 C20 1.445(2) . ?
N10 C39 1.383(2) . ?
N10 C33 1.375(2) . ?
N1 C7 1.369(2) . ?
N1 C1 1.386(2) . ?
N6 C27 1.375(2) . ?
N6 C21 1.383(2) . ?
N5 C13 1.371(2) . ?
N5 C19 1.381(3) . ?
N8 C32 1.349(2) . ?
N8 C28 1.352(3) . ?
N4 C13 1.318(3) . ?
N4 C14 1.386(3) . ?
N7 C27 1.312(3) . ?
N7 C26 1.387(3) . ?
N9 C34 1.387(3) . ?
N9 C33 1.320(3) . ?
N2 C7 1.319(3) . ?
N2 C6 1.386(2) . ?
C32 C31 1.380(3) . ?
C32 C33 1.448(3) . ?
C30 C31 1.399(3) . ?
C30 C29 1.406(3) . ?
C28 C27 1.458(3) . ?
C28 C29 1.373(3) . ?
C13 C12 1.456(3) . ?
C8 C7 1.456(3) . ?
C8 C9 1.368(3) . ?
C38 C39 1.401(3) . ?
C38 C37 1.374(3) . ?
C19 C18 1.401(3) . ?
C19 C14 1.418(3) . ?
C12 C11 1.377(3) . ?
C39 C34 1.422(3) . ?
C34 C35 1.399(3) . ?
C25 C26 1.400(3) . ?
C25 C24 1.383(3) . ?
C22 C21 1.401(3) . ?
C22 C23 1.377(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.418(3) . ?
C10 C11 1.402(3) . ?
C10 C9 1.409(3) . ?
C35 C36 1.375(3) . ?
C18 C17 1.378(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.403(3) . ?
C21 C26 1.410(3) . ?
C6 C5 1.406(3) . ?
C23 C24 1.403(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.374(3) . ?
C16 C17 1.407(3) . ?
C36 C37 1.413(3) . ?
C4 C5 1.380(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
N10 Si1 N3 98.55(7) . . ?
N1 Si1 N3 82.33(7) . . ?
N1 Si1 N10 90.44(7) . . ?
N6 Si1 N3 96.64(7) . . ?
N6 Si1 N10 164.81(7) . . ?
N6 Si1 N1 92.09(7) . . ?
N5 Si1 N3 82.07(7) . . ?
N5 Si1 N10 91.19(7) . . ?
N5 Si1 N1 164.38(7) . . ?
N5 Si1 N6 90.40(7) . . ?
N8 Si1 N3 178.30(8) . . ?
N8 Si1 N10 82.39(7) . . ?
N8 Si1 N1 99.10(7) . . ?
N8 Si1 N6 82.42(7) . . ?
N8 Si1 N5 96.51(7) . . ?
C8 N3 Si1 119.09(13) . . ?
C12 N3 Si1 119.51(13) . . ?
C12 N3 C8 121.32(16) . . ?
C40 O2 C30 118.07(16) . . ?
C20 O1 C10 118.35(16) . . ?
C39 N10 Si1 140.69(13) . . ?
C33 N10 Si1 115.26(13) . . ?
C33 N10 C39 104.00(15) . . ?
C7 N1 Si1 115.32(12) . . ?
C1 N1 Si1 140.43(13) . . ?
C1 N1 C7 104.09(16) . . ?
C27 N6 Si1 115.31(12) . . ?
C21 N6 Si1 140.10(13) . . ?
C21 N6 C27 103.66(15) . . ?
C13 N5 Si1 115.20(12) . . ?
C19 N5 Si1 140.77(13) . . ?
C19 N5 C13 104.00(15) . . ?
C32 N8 Si1 119.05(13) . . ?
C28 N8 Si1 119.19(13) . . ?
C28 N8 C32 121.60(16) . . ?
C14 N4 C13 102.69(15) . . ?
C26 N7 C27 102.58(16) . . ?
C33 N9 C34 102.69(15) . . ?
C6 N2 C7 102.74(16) . . ?
C31 C32 N8 121.08(18) . . ?
C33 C32 N8 109.71(16) . . ?
C33 C32 C31 129.20(17) . . ?
C31 C30 O2 124.13(18) . . ?
C29 C30 O2 114.92(17) . . ?
C29 C30 C31 120.94(18) . . ?
C27 C28 N8 109.38(16) . . ?
C29 C28 N8 120.75(18) . . ?
C29 C28 C27 129.84(18) . . ?
N4 C13 N5 116.64(17) . . ?
C12 C13 N5 113.71(16) . . ?
C12 C13 N4 129.62(17) . . ?
C7 C8 N3 109.35(16) . . ?
C9 C8 N3 120.87(18) . . ?
C9 C8 C7 129.74(18) . . ?
C37 C38 C39 117.04(18) . . ?
N7 C27 N6 116.77(17) . . ?
C28 C27 N6 113.41(17) . . ?
C28 C27 N7 129.73(18) . . ?
C18 C19 N5 132.64(18) . . ?
C14 C19 N5 106.32(16) . . ?
C14 C19 C18 121.02(18) . . ?
C13 C12 N3 109.25(16) . . ?
C11 C12 N3 121.27(18) . . ?
C11 C12 C13 129.47(18) . . ?
C38 C39 N10 132.44(17) . . ?
C34 C39 N10 106.32(16) . . ?
C34 C39 C38 121.18(18) . . ?
C39 C34 N9 110.37(17) . . ?
C35 C34 N9 128.95(18) . . ?
C35 C34 C39 120.65(18) . . ?
N2 C7 N1 116.63(16) . . ?
C8 C7 N1 113.66(16) . . ?
C8 C7 N2 129.69(17) . . ?
C24 C25 C26 117.4(2) . . ?
C23 C22 C21 117.07(19) . . ?
C2 C1 N1 132.40(19) . . ?
C6 C1 N1 106.11(16) . . ?
C6 C1 C2 121.50(18) . . ?
C11 C10 O1 124.59(18) . . ?
C9 C10 O1 114.84(17) . . ?
C9 C10 C11 120.57(17) . . ?
C10 C11 C12 117.76(18) . . ?
C36 C35 C34 117.62(19) . . ?
C10 C9 C8 118.20(18) . . ?
C17 C18 C19 117.30(19) . . ?
C3 C2 C1 117.3(2) . . ?
C4 C3 C2 121.47(19) . . ?
C30 C31 C32 117.60(18) . . ?
C22 C21 N6 132.24(18) . . ?
C26 C21 N6 106.45(16) . . ?
C26 C21 C22 121.31(18) . . ?
C1 C6 N2 110.44(17) . . ?
C5 C6 N2 129.25(19) . . ?
C5 C6 C1 120.31(18) . . ?
N9 C33 N10 116.62(17) . . ?
C32 C33 N10 113.55(16) . . ?
C32 C33 N9 129.81(17) . . ?
C24 C23 C22 121.93(19) . . ?
C25 C26 N7 128.69(19) . . ?
C21 C26 N7 110.54(17) . . ?
C21 C26 C25 120.76(18) . . ?
C28 C29 C30 117.99(18) . . ?
C19 C14 N4 110.36(17) . . ?
C15 C14 N4 129.13(18) . . ?
C15 C14 C19 120.49(18) . . ?
C16 C15 C14 118.0(2) . . ?
C17 C16 C15 121.4(2) . . ?
C37 C36 C35 121.48(19) . . ?
C36 C37 C38 122.03(19) . . ?
C16 C17 C18 121.8(2) . . ?
C5 C4 C3 122.1(2) . . ?
C4 C5 C6 117.4(2) . . ?
C23 C24 C25 121.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 N3 C8 C7 -1.99(14) . . . . ?
Si1 N3 C8 C9 175.81(14) . . . . ?
Si1 N3 C12 C13 3.62(14) . . . . ?
Si1 N3 C12 C11 -175.49(14) . . . . ?
Si1 N10 C39 C38 -0.2(2) . . . . ?
Si1 N10 C39 C34 -177.3(2) . . . . ?
Si1 N10 C33 N9 178.12(13) . . . . ?
Si1 N10 C33 C32 -1.07(14) . . . . ?
Si1 N1 C7 N2 175.97(13) . . . . ?
Si1 N1 C7 C8 -5.77(14) . . . . ?
Si1 N1 C1 C2 5.6(2) . . . . ?
Si1 N1 C1 C6 -174.5(2) . . . . ?
Si1 N6 C27 N7 170.85(13) . . . . ?
Si1 N6 C27 C28 -5.95(14) . . . . ?
Si1 N6 C21 C22 13.0(2) . . . . ?
Si1 N6 C21 C26 -167.2(2) . . . . ?
Si1 N5 C13 N4 178.11(13) . . . . ?
Si1 N5 C13 C12 -3.64(13) . . . . ?
Si1 N5 C19 C18 3.9(2) . . . . ?
Si1 N5 C19 C14 -177.5(2) . . . . ?
Si1 N8 C32 C31 176.69(14) . . . . ?
Si1 N8 C32 C33 -2.07(14) . . . . ?
Si1 N8 C28 C27 0.73(14) . . . . ?
Si1 N8 C28 C29 -177.48(14) . . . . ?
N3 C8 C7 N1 4.87(17) . . . . ?
N3 C8 C7 N2 -177.15(14) . . . . ?
N3 C8 C9 C10 -0.1(2) . . . . ?
N3 C12 C13 N5 0.12(17) . . . . ?
N3 C12 C13 N4 178.09(14) . . . . ?
N3 C12 C11 C10 -0.5(2) . . . . ?
O2 C30 C31 C32 -179.48(19) . . . . ?
O2 C30 C29 C28 178.82(17) . . . . ?
O1 C10 C11 C12 178.84(19) . . . . ?
O1 C10 C9 C8 -178.60(16) . . . . ?
N10 C39 C38 C37 -177.4(2) . . . . ?
N10 C39 C34 N9 0.23(16) . . . . ?
N10 C39 C34 C35 178.17(15) . . . . ?
N10 C33 N9 C34 0.01(18) . . . . ?
N10 C33 C32 N8 1.93(18) . . . . ?
N10 C33 C32 C31 -176.70(16) . . . . ?
N1 C7 N2 C6 0.29(18) . . . . ?
N1 C7 C8 C9 -172.68(16) . . . . ?
N1 C1 C2 C3 -179.1(2) . . . . ?
N1 C1 C6 N2 -0.05(16) . . . . ?
N1 C1 C6 C5 179.28(15) . . . . ?
N6 C27 N7 C26 0.19(18) . . . . ?
N6 C27 C28 N8 3.32(17) . . . . ?
N6 C27 C28 C29 -178.69(16) . . . . ?
N6 C21 C22 C23 -178.2(2) . . . . ?
N6 C21 C26 N7 -0.30(17) . . . . ?
N6 C21 C26 C25 178.38(15) . . . . ?
N5 C13 N4 C14 0.26(18) . . . . ?
N5 C13 C12 C11 179.14(15) . . . . ?
N5 C19 C18 C17 177.6(2) . . . . ?
N5 C19 C14 N4 0.07(16) . . . . ?
N5 C19 C14 C15 -178.48(15) . . . . ?
N8 C32 C31 C30 -0.1(2) . . . . ?
N8 C32 C33 N9 -177.13(15) . . . . ?
N8 C28 C27 N7 -172.97(14) . . . . ?
N8 C28 C29 C30 1.6(2) . . . . ?
N4 C13 C12 C11 -2.9(3) . . . . ?
N4 C14 C19 C18 178.84(15) . . . . ?
N4 C14 C15 C16 -177.9(2) . . . . ?
N7 C27 C28 C29 5.0(3) . . . . ?
N7 C26 C25 C24 178.7(2) . . . . ?
N7 C26 C21 C22 179.54(15) . . . . ?
N9 C34 C39 C38 -177.30(15) . . . . ?
N9 C34 C35 C36 177.5(2) . . . . ?
N9 C33 C32 C31 4.2(3) . . . . ?
N2 C7 C8 C9 5.3(3) . . . . ?
N2 C6 C1 C2 179.82(15) . . . . ?
N2 C6 C5 C4 179.4(2) . . . . ?
C32 C31 C30 C29 -0.4(2) . . . . ?
C30 C29 C28 C27 -176.20(17) . . . . ?
C13 C12 C11 C10 -179.4(2) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C38 C39 C34 C35 0.6(2) . . . . ?
C38 C37 C36 C35 0.7(2) . . . . ?
C19 C18 C17 C16 0.7(2) . . . . ?
C19 C14 C15 C16 0.3(2) . . . . ?
C12 C11 C10 C9 -0.6(2) . . . . ?
C39 C34 C35 C36 -0.0(2) . . . . ?
C34 C35 C36 C37 -0.6(2) . . . . ?
C25 C26 C21 C22 -1.8(2) . . . . ?
C25 C24 C23 C22 -0.8(3) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C1 C6 C5 C4 0.2(2) . . . . ?
C18 C17 C16 C15 -0.1(3) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?


_olex2_date_sample_data_collection 2019-05-24
_olex2_submission_original_sample_id Si(MeObzimpy)2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_chemical_name_common            Si(MeObzimpy)2
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/chloroform'
