# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_m20210312c
_database_code_depnum_ccdc_archive 'CCDC 2081430'
loop_
_audit_author_name
_audit_author_address
'Miao Tian'
;Nankai university
China
;
_audit_update_record             
;
2021-05-02 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H82 B3 N5 Si2'
_chemical_formula_sum            'C64 H82 B3 N5 Si2'
_chemical_formula_weight         1009.95
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.3902(5)
_cell_length_b                   13.4787(5)
_cell_length_c                   18.5010(5)
_cell_angle_alpha                90.572(3)
_cell_angle_beta                 92.148(3)
_cell_angle_gamma                114.215(4)
_cell_volume                     3042.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15543
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      28.2830
_cell_measurement_theta_min      3.6480
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44829
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.011
_diffrn_reflns_theta_min         3.465
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -47.00   0.50   30.00    --    5.00  45.00 177.89   52
  2  ω     67.00  93.00   0.50   30.00    --    5.00  45.00   0.00   52
  3  ω     24.00  74.00   0.50   30.00    --  -13.60  45.00 163.76  100
  4  ω     29.00  55.00   0.50   30.00    --  -13.60  45.00 155.89   52
  5  ω    -96.00 -70.00   0.50   30.00    --  -13.60  45.00  30.00   52
  6  ω    -65.00  27.00   0.50   30.00    --  -13.60  45.00  30.00  184
  7  ω    -85.00 -59.00   0.50   30.00    --  -13.60  45.00  90.00   52
  8  ω    -99.00  72.00   0.50   30.00    --  -13.60  45.00   0.00  342
  9  ω     30.00  71.00   0.50   30.00    --  -13.60  45.00  90.00   82
 10  ω    -99.00  -9.00   0.50   30.00    --  -13.60  45.00 120.00  180
 11  ω   -102.00 -77.00   0.50   30.00    --  -13.60  45.00 155.89   50
 12  ω      5.00  66.00   0.50   30.00    --  -13.60  45.00  60.00  122
 13  ω   -102.00 -46.00   0.50   30.00    --  -13.60  45.00 163.76  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100713000
_diffrn_orient_matrix_UB_12      0.0003537000
_diffrn_orient_matrix_UB_13      0.0379370000
_diffrn_orient_matrix_UB_21      0.0341017000
_diffrn_orient_matrix_UB_22      -0.0278677000
_diffrn_orient_matrix_UB_23      -0.0054519000
_diffrn_orient_matrix_UB_31      0.0460068000
_diffrn_orient_matrix_UB_32      0.0505512000
_diffrn_orient_matrix_UB_33      -0.0020536000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9833
_reflns_number_total             13746
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         13746
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.107
_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)+(0.0939P)²+3.3866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2253
_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. Restrained distances
 C1B-C01T \\sim C1A-C01T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C01T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01T, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01T, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C021
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Others
 Sof(HD)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(H1)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00N(H00N), C00P(H00P), C00R(H00R), C014(H014), C015(H015),
 C01J(H01J), C01T(HD), C01T(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H), C00J(H00J),
 C00K(H00K), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013),
 C016(H016), C018(H018), C019(H019), C01A(H01A), C01E(H01E), C01I(H01I),
 C01U(H2), C01W(H4)
6.c Idealised Me refined as rotating group:
 C01K(H01B,H01C,H01D), C01L(H01F,H01G,H01H), C01M(H01K,H01L,H01M), C01N(H01N,
 H01O,H01P), C01O(H01Q,H01R,H01S), C01P(H01T,H01U,H01V), C01Q(H01W,H01X,H01Y),
 C01R(H01Z,H,HA), C01S(H01,HB,HC), C01V(H3,HE,HF), C01X(H5,HG,HH), C01Y(H6,HI,
 HJ), C01Z(H7,HK,HL), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C1B(H1BA,H1BB,
 H1BC), C1A(H1AA,H1AB,H1AC)
;
_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 0.61071(6) 0.62669(6) 0.30053(4) 0.02485(18) Uani 1 1 d . . . . .
Si2 Si 0.53820(6) 0.70705(6) 0.23012(4) 0.02482(18) Uani 1 1 d . . . . .
N003 N 0.49795(18) 0.91165(18) 0.20615(12) 0.0230(5) Uani 1 1 d . . . . .
N004 N 0.63037(18) 0.90805(18) 0.13432(11) 0.0227(5) Uani 1 1 d . . . . .
N005 N 0.38110(19) 0.45372(19) 0.22306(13) 0.0278(5) Uani 1 1 d . . . . .
N006 N 0.82109(19) 0.7349(2) 0.39834(12) 0.0269(5) Uani 1 1 d . . . . .
N007 N 0.82822(19) 0.60277(19) 0.32465(12) 0.0268(5) Uani 1 1 d . . . . .
C008 C 0.3759(2) 0.3476(2) 0.23388(14) 0.0260(6) Uani 1 1 d . . . . .
C009 C 0.3967(2) 0.8822(2) 0.24258(15) 0.0248(6) Uani 1 1 d . . . . .
C00A C 0.6906(2) 0.8761(2) 0.08251(14) 0.0241(6) Uani 1 1 d . . . . .
C00B C 0.2759(2) 0.2575(2) 0.23463(15) 0.0287(6) Uani 1 1 d . . . . .
H00B H 0.209605 0.266629 0.226933 0.034 Uiso 1 1 calc R U . . .
C00C C 0.6191(2) 1.0058(2) 0.12599(15) 0.0263(6) Uani 1 1 d . . . . .
H00C H 0.660444 1.061934 0.094750 0.032 Uiso 1 1 calc R U . . .
C00D C 0.2720(3) 0.1543(2) 0.24658(16) 0.0312(6) Uani 1 1 d . . . . .
H00D H 0.203276 0.093250 0.246324 0.037 Uiso 1 1 calc R U . . .
C00E C 0.3677(2) 0.1399(2) 0.25880(16) 0.0308(6) Uani 1 1 d . . . . .
H00E H 0.365129 0.069582 0.267509 0.037 Uiso 1 1 calc R U . . .
C00F C 0.5068(2) 0.7568(2) 0.01727(14) 0.0285(6) Uani 1 1 d . . . . .
H00F H 0.479838 0.781355 0.060685 0.034 Uiso 1 1 calc R U . . .
C00G C 0.3005(2) 0.8605(2) 0.20075(15) 0.0271(6) Uani 1 1 d . . . . .
C00H C 0.4719(2) 0.3320(2) 0.24519(16) 0.0299(6) Uani 1 1 d . . . . .
H00H H 0.541189 0.392074 0.244010 0.036 Uiso 1 1 calc R U . . .
C00I C 0.6303(2) 0.8067(2) 0.02389(14) 0.0257(6) Uani 1 1 d . . . . .
C00J C 0.5415(2) 1.0087(2) 0.16854(15) 0.0268(6) Uani 1 1 d . . . . .
H00J H 0.519643 1.067203 0.172521 0.032 Uiso 1 1 calc R U . . .
C00K C 0.4663(3) 0.2285(3) 0.25820(17) 0.0332(7) Uani 1 1 d . . . . .
H00K H 0.532206 0.218965 0.266851 0.040 Uiso 1 1 calc R U . . .
C00L C 0.8045(2) 0.9183(2) 0.08813(15) 0.0293(6) Uani 1 1 d . . . . .
C00M C 0.3973(2) 0.8772(2) 0.31870(15) 0.0274(6) Uani 1 1 d . . . . .
C00N C 0.5008(3) 0.9012(2) 0.36490(15) 0.0307(6) Uani 1 1 d . . . . .
H00N H 0.556723 0.895551 0.332743 0.037 Uiso 1 1 calc R U . . .
C00O C 0.6892(3) 0.7855(2) -0.03035(15) 0.0305(6) Uani 1 1 d . . . . .
H00O H 0.650451 0.740365 -0.070807 0.037 Uiso 1 1 calc R U . . .
C00P C 0.2961(2) 0.8557(3) 0.11814(15) 0.0307(6) Uani 1 1 d . . . . .
H00P H 0.373170 0.885337 0.102147 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.9252(2) 0.7350(3) 0.40515(16) 0.0318(6) Uani 1 1 d . . . . .
H00Q H 0.983851 0.782990 0.435946 0.038 Uiso 1 1 calc R U . . .
C00R C 0.8168(2) 0.6089(2) 0.16618(16) 0.0317(6) Uani 1 1 d . . . . .
H00R H 0.814730 0.664152 0.201916 0.038 Uiso 1 1 calc R U . . .
C00S C 0.9298(2) 0.6568(3) 0.36151(16) 0.0327(7) Uani 1 1 d . . . . .
H00S H 0.992085 0.640889 0.356521 0.039 Uiso 1 1 calc R U . . .
C00T C 0.2985(3) 0.8548(3) 0.35136(17) 0.0363(7) Uani 1 1 d . . . . .
H00T H 0.296259 0.850117 0.402519 0.044 Uiso 1 1 calc R U . . .
C00U C 0.2830(2) 0.4607(2) 0.19433(16) 0.0284(6) Uani 1 1 d . . . . .
C00V C 0.7875(2) 0.7959(2) 0.44956(14) 0.0273(6) Uani 1 1 d . . . . .
C00W C 0.2049(2) 0.8413(3) 0.23658(17) 0.0345(7) Uani 1 1 d . . . . .
H00W H 0.139194 0.829445 0.209394 0.041 Uiso 1 1 calc R U . . .
C00X C 0.7823(3) 0.9631(3) 0.49117(16) 0.0348(7) Uani 1 1 d . . . . .
H00X H 0.798038 1.037866 0.485141 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.8591(3) 0.8931(3) 0.03241(17) 0.0338(7) Uani 1 1 d . . . . .
H00Y H 0.936809 0.920992 0.035234 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.8112(2) 0.9060(2) 0.43783(15) 0.0300(6) Uani 1 1 d . . . . .
C010 C 0.8015(3) 0.8282(3) -0.02672(16) 0.0342(7) Uani 1 1 d . . . . .
H010 H 0.839789 0.813373 -0.064622 0.041 Uiso 1 1 calc R U . . .
C011 C 0.2458(3) 0.4265(3) 0.12316(17) 0.0349(7) Uani 1 1 d . . . . .
H011 H 0.289013 0.405439 0.092062 0.042 Uiso 1 1 calc R U . . .
C012 C 0.7663(3) 0.3160(3) 0.20316(19) 0.0402(8) Uani 1 1 d . . . . .
H012 H 0.753223 0.251494 0.175800 0.048 Uiso 1 1 calc R U . . .
C013 C 0.7790(3) 0.4102(3) 0.16860(17) 0.0352(7) Uani 1 1 d . . . . .
H013 H 0.774284 0.409325 0.117213 0.042 Uiso 1 1 calc R U . . .
C014 C 0.7162(3) 0.6262(3) 0.52637(17) 0.0392(7) Uani 1 1 d . . . . .
H014 H 0.707214 0.586963 0.478790 0.047 Uiso 1 1 calc R U . . .
C015 C 0.8709(2) 0.9657(3) 0.37284(16) 0.0337(7) Uani 1 1 d . . . . .
H015 H 0.866642 0.909782 0.335534 0.040 Uiso 1 1 calc R U . . .
C016 C 0.2045(3) 0.8392(3) 0.31165(18) 0.0377(7) Uani 1 1 d . . . . .
H016 H 0.139061 0.827051 0.335490 0.045 Uiso 1 1 calc R U . . .
C017 C 0.7986(2) 0.5066(2) 0.20642(16) 0.0291(6) Uani 1 1 d . . . . .
C018 C 0.7310(3) 0.9116(3) 0.55265(16) 0.0374(7) Uani 1 1 d . . . . .
H018 H 0.711557 0.951298 0.588021 0.045 Uiso 1 1 calc R U . . .
C019 C 0.7727(3) 0.3159(3) 0.27834(19) 0.0381(7) Uani 1 1 d . . . . .
H019 H 0.764810 0.251052 0.302075 0.046 Uiso 1 1 calc R U . . .
C01A C 0.7081(3) 0.8037(3) 0.56268(16) 0.0345(7) Uani 1 1 d . . . . .
H01A H 0.672939 0.769537 0.604957 0.041 Uiso 1 1 calc R U . . .
C01B C 0.7360(2) 0.7432(3) 0.51136(15) 0.0308(6) Uani 1 1 d . . . . .
C01C C 0.8054(2) 0.5045(2) 0.28228(15) 0.0279(6) Uani 1 1 d . . . . .
C01D C 0.7905(3) 0.4091(3) 0.31936(17) 0.0337(7) Uani 1 1 d . . . . .
C01E C 0.2210(3) 0.4957(3) 0.23789(19) 0.0433(8) Uani 1 1 d . . . . .
H01E H 0.246698 0.521079 0.286024 0.052 Uiso 1 1 calc R U . . .
B2 B 0.5535(2) 0.8457(3) 0.18574(16) 0.0231(6) Uani 1 1 d . . . . .
B1 B 0.7568(3) 0.6513(3) 0.34635(16) 0.0254(6) Uani 1 1 d . . . . .
B3 B 0.4735(3) 0.5523(3) 0.24373(17) 0.0252(6) Uani 1 1 d . . . . .
C01I C 0.1461(3) 0.4234(3) 0.0979(2) 0.0465(9) Uani 1 1 d . . . . .
H01I H 0.120301 0.398244 0.049757 0.056 Uiso 1 1 calc R U . . .
C01J C 0.8690(2) 0.9916(3) 0.15124(18) 0.0385(8) Uani 1 1 d . . . . .
H01J H 0.816531 0.985439 0.189826 0.046 Uiso 1 1 calc R U . . .
C01K C 0.5452(3) 1.0181(3) 0.39496(18) 0.0415(8) Uani 1 1 d . . . . .
H01B H 0.564477 1.068604 0.354845 0.062 Uiso 1 1 calc R U . . .
H01C H 0.610531 1.032782 0.426386 0.062 Uiso 1 1 calc R U . . .
H01D H 0.489045 1.028030 0.422911 0.062 Uiso 1 1 calc R U . . .
C01L C 0.9298(3) 0.6546(3) 0.1346(2) 0.0441(8) Uani 1 1 d . . . . .
H01F H 0.985841 0.666994 0.173423 0.066 Uiso 1 1 calc R U . . .
H01G H 0.942654 0.723634 0.111466 0.066 Uiso 1 1 calc R U . . .
H01H H 0.933769 0.602643 0.098625 0.066 Uiso 1 1 calc R U . . .
C01M C 0.7280(3) 0.5921(3) 0.10671(18) 0.0407(8) Uani 1 1 d . . . . .
H01K H 0.733560 0.544566 0.068075 0.061 Uiso 1 1 calc R U . . .
H01L H 0.738176 0.662566 0.086868 0.061 Uiso 1 1 calc R U . . .
H01M H 0.655553 0.558338 0.127161 0.061 Uiso 1 1 calc R U . . .
C01N C 0.8199(3) 1.0372(3) 0.33887(18) 0.0482(9) Uani 1 1 d . . . . .
H01N H 0.744388 0.991892 0.321864 0.072 Uiso 1 1 calc R U . . .
H01O H 0.862555 1.074809 0.297901 0.072 Uiso 1 1 calc R U . . .
H01P H 0.819928 1.090930 0.374940 0.072 Uiso 1 1 calc R U . . .
C01O C 0.4607(3) 0.6322(3) 0.0175(2) 0.0460(8) Uani 1 1 d . . . . .
H01Q H 0.485198 0.605549 -0.024862 0.069 Uiso 1 1 calc R U . . .
H01R H 0.380474 0.602041 0.015837 0.069 Uiso 1 1 calc R U . . .
H01S H 0.487128 0.609324 0.061681 0.069 Uiso 1 1 calc R U . . .
C01P C 0.4831(3) 0.8190(3) 0.42485(17) 0.0421(8) Uani 1 1 d . . . . .
H01T H 0.435348 0.828769 0.460555 0.063 Uiso 1 1 calc R U . . .
H01U H 0.553859 0.830710 0.448515 0.063 Uiso 1 1 calc R U . . .
H01V H 0.448609 0.744987 0.403879 0.063 Uiso 1 1 calc R U . . .
C01Q C 0.2406(3) 0.9247(4) 0.0853(2) 0.0511(9) Uani 1 1 d . . . . .
H01W H 0.162760 0.892879 0.096068 0.077 Uiso 1 1 calc R U . . .
H01X H 0.247864 0.926743 0.032800 0.077 Uiso 1 1 calc R U . . .
H01Y H 0.275597 0.998863 0.106087 0.077 Uiso 1 1 calc R U . . .
C01R C 0.4651(3) 0.7963(3) -0.04964(18) 0.0475(9) Uani 1 1 d . . . . .
H01Z H 0.490883 0.875601 -0.046279 0.071 Uiso 1 1 calc R U . . .
H H 0.384751 0.762609 -0.052478 0.071 Uiso 1 1 calc R U . . .
HA H 0.492813 0.775964 -0.093084 0.071 Uiso 1 1 calc R U . . .
C01S C 0.6132(3) 0.5655(3) 0.56838(19) 0.0501(9) Uani 1 1 d . . . . .
H01 H 0.624815 0.594877 0.618143 0.075 Uiso 1 1 calc R U . . .
HB H 0.597934 0.487898 0.568934 0.075 Uiso 1 1 calc R U . . .
HC H 0.550818 0.574758 0.544942 0.075 Uiso 1 1 calc R U . . .
C01T C 0.7876(3) 0.4053(3) 0.40159(18) 0.0471(9) Uani 1 1 d D . . . .
HD H 0.826094 0.480519 0.423163 0.057 Uiso 0.53(4) 1 calc R U P A 2
H1 H 0.813904 0.483619 0.416961 0.057 Uiso 0.47(4) 1 calc R U P A 1
C01U C 0.0838(3) 0.4560(3) 0.1414(2) 0.0517(10) Uani 1 1 d . . . . .
H2 H 0.014955 0.452808 0.123699 0.062 Uiso 1 1 calc R U . . .
C01V C 0.2393(3) 0.7367(3) 0.09141(19) 0.0462(9) Uani 1 1 d . . . . .
H3 H 0.278425 0.695388 0.112106 0.069 Uiso 1 1 calc R U . . .
HE H 0.239779 0.733267 0.038493 0.069 Uiso 1 1 calc R U . . .
HF H 0.163441 0.705535 0.106521 0.069 Uiso 1 1 calc R U . . .
C01W C 0.1224(3) 0.4939(4) 0.2118(2) 0.0556(10) Uani 1 1 d . . . . .
H4 H 0.080770 0.518610 0.241800 0.067 Uiso 1 1 calc R U . . .
C01X C 0.9564(3) 0.9576(4) 0.1833(2) 0.0537(10) Uani 1 1 d . . . . .
H5 H 0.922419 0.880550 0.195474 0.081 Uiso 1 1 calc R U . . .
HG H 0.990576 1.001718 0.227115 0.081 Uiso 1 1 calc R U . . .
HH H 1.012306 0.968540 0.147846 0.081 Uiso 1 1 calc R U . . .
C01Y C 0.9212(3) 1.1115(3) 0.1292(2) 0.0555(10) Uani 1 1 d . . . . .
H6 H 0.970314 1.119337 0.089656 0.083 Uiso 1 1 calc R U . . .
HI H 0.963041 1.157203 0.170816 0.083 Uiso 1 1 calc R U . . .
HJ H 0.863430 1.134349 0.113172 0.083 Uiso 1 1 calc R U . . .
C01Z C 0.8152(4) 0.6220(4) 0.5679(2) 0.0601(11) Uani 1 1 d . . . . .
H7 H 0.881257 0.659844 0.540893 0.090 Uiso 1 1 calc R U . . .
HK H 0.803757 0.545970 0.573728 0.090 Uiso 1 1 calc R U . . .
HL H 0.823964 0.657504 0.615613 0.090 Uiso 1 1 calc R U . . .
C020 C 0.9914(3) 1.0324(4) 0.3934(2) 0.0653(13) Uani 1 1 d . . . . .
H02A H 0.998123 1.086857 0.430932 0.098 Uiso 1 1 calc R U . . .
H02B H 1.029444 1.069179 0.350637 0.098 Uiso 1 1 calc R U . . .
H02C H 1.024373 0.984240 0.411739 0.098 Uiso 1 1 calc R U . . .
C021 C 0.6673(4) 0.3557(4) 0.4232(2) 0.0849(17) Uani 1 1 d . . . . .
H02D H 0.626952 0.392028 0.397520 0.127 Uiso 1 1 calc R U . . .
H02E H 0.664370 0.365536 0.475467 0.127 Uiso 1 1 calc R U . . .
H02F H 0.634109 0.277810 0.410225 0.127 Uiso 1 1 calc R U . . .
C1B C 0.8296(18) 0.3295(12) 0.4386(7) 0.056(3) Uani 0.53(4) 1 d D U P A 2
H1BA H 0.782902 0.254171 0.423661 0.084 Uiso 0.53(4) 1 calc R U P A 2
H1BB H 0.828308 0.338077 0.491206 0.084 Uiso 0.53(4) 1 calc R U P A 2
H1BC H 0.904980 0.347278 0.425032 0.084 Uiso 0.53(4) 1 calc R U P A 2
C1A C 0.885(3) 0.374(3) 0.4288(9) 0.082(6) Uani 0.47(4) 1 d D U P A 1
H1AA H 0.870346 0.300168 0.411619 0.123 Uiso 0.47(4) 1 calc R U P A 1
H1AB H 0.891223 0.377624 0.481816 0.123 Uiso 0.47(4) 1 calc R U P A 1
H1AC H 0.954175 0.425423 0.409713 0.123 Uiso 0.47(4) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si2 2.1469(11) . ?
Si1 B1 1.998(3) . ?
Si1 B3 1.952(3) . ?
Si2 B2 1.985(3) . ?
Si2 B3 1.926(3) . ?
N003 C009 1.443(3) . ?
N003 C00J 1.400(3) . ?
N003 B2 1.429(4) . ?
N004 C00A 1.446(3) . ?
N004 C00C 1.395(3) . ?
N004 B2 1.432(4) . ?
N005 C008 1.421(4) . ?
N005 C00U 1.438(4) . ?
N005 B3 1.431(4) . ?
N006 C00Q 1.394(4) . ?
N006 C00V 1.448(3) . ?
N006 B1 1.434(4) . ?
N007 C00S 1.398(4) . ?
N007 C01C 1.446(3) . ?
N007 B1 1.429(4) . ?
C008 C00B 1.391(4) . ?
C008 C00H 1.394(4) . ?
C009 C00G 1.399(4) . ?
C009 C00M 1.411(4) . ?
C00A C00I 1.413(4) . ?
C00A C00L 1.391(4) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.392(4) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.340(4) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.383(4) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.370(4) . ?
C00F H00F 1.0000 . ?
C00F C00I 1.508(4) . ?
C00F C01O 1.533(4) . ?
C00F C01R 1.528(4) . ?
C00G C00P 1.527(4) . ?
C00G C00W 1.393(4) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.390(4) . ?
C00I C00O 1.396(4) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C00Y 1.402(4) . ?
C00L C01J 1.512(4) . ?
C00M C00N 1.515(4) . ?
C00M C00T 1.393(4) . ?
C00N H00N 1.0000 . ?
C00N C01K 1.529(4) . ?
C00N C01P 1.530(4) . ?
C00O H00O 0.9500 . ?
C00O C010 1.371(4) . ?
C00P H00P 1.0000 . ?
C00P C01Q 1.527(4) . ?
C00P C01V 1.532(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.344(4) . ?
C00R H00R 1.0000 . ?
C00R C017 1.508(4) . ?
C00R C01L 1.523(4) . ?
C00R C01M 1.533(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C016 1.371(5) . ?
C00U C011 1.394(4) . ?
C00U C01E 1.387(4) . ?
C00V C00Z 1.406(4) . ?
C00V C01B 1.400(4) . ?
C00W H00W 0.9500 . ?
C00W C016 1.390(4) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.405(4) . ?
C00X C018 1.389(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.386(4) . ?
C00Z C015 1.515(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01I 1.382(4) . ?
C012 H012 0.9500 . ?
C012 C013 1.378(5) . ?
C012 C019 1.390(5) . ?
C013 H013 0.9500 . ?
C013 C017 1.392(4) . ?
C014 H014 1.0000 . ?
C014 C01B 1.518(4) . ?
C014 C01S 1.531(5) . ?
C014 C01Z 1.528(5) . ?
C015 H015 1.0000 . ?
C015 C01N 1.519(5) . ?
C015 C020 1.521(5) . ?
C016 H016 0.9500 . ?
C017 C01C 1.404(4) . ?
C018 H018 0.9500 . ?
C018 C01A 1.375(5) . ?
C019 H019 0.9500 . ?
C019 C01D 1.391(4) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.402(4) . ?
C01C C01D 1.407(4) . ?
C01D C01T 1.524(5) . ?
C01E H01E 0.9500 . ?
C01E C01W 1.380(5) . ?
C01I H01I 0.9500 . ?
C01I C01U 1.371(5) . ?
C01J H01J 1.0000 . ?
C01J C01X 1.525(5) . ?
C01J C01Y 1.541(5) . ?
C01K H01B 0.9800 . ?
C01K H01C 0.9800 . ?
C01K H01D 0.9800 . ?
C01L H01F 0.9800 . ?
C01L H01G 0.9800 . ?
C01L H01H 0.9800 . ?
C01M H01K 0.9800 . ?
C01M H01L 0.9800 . ?
C01M H01M 0.9800 . ?
C01N H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01N H01P 0.9800 . ?
C01O H01Q 0.9800 . ?
C01O H01R 0.9800 . ?
C01O H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P H01U 0.9800 . ?
C01P H01V 0.9800 . ?
C01Q H01W 0.9800 . ?
C01Q H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01R H01Z 0.9800 . ?
C01R H 0.9800 . ?
C01R HA 0.9800 . ?
C01S H01 0.9800 . ?
C01S HB 0.9800 . ?
C01S HC 0.9800 . ?
C01T HD 1.0000 . ?
C01T H1 1.0000 . ?
C01T C021 1.539(6) . ?
C01T C1B 1.512(9) . ?
C01T C1A 1.596(12) . ?
C01U H2 0.9500 . ?
C01U C01W 1.394(6) . ?
C01V H3 0.9800 . ?
C01V HE 0.9800 . ?
C01V HF 0.9800 . ?
C01W H4 0.9500 . ?
C01X H5 0.9800 . ?
C01X HG 0.9800 . ?
C01X HH 0.9800 . ?
C01Y H6 0.9800 . ?
C01Y HI 0.9800 . ?
C01Y HJ 0.9800 . ?
C01Z H7 0.9800 . ?
C01Z HK 0.9800 . ?
C01Z HL 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Si1 Si2 139.45(10) . . ?
B3 Si1 Si2 55.82(10) . . ?
B3 Si1 B1 158.01(14) . . ?
B2 Si2 Si1 146.72(10) . . ?
B3 Si2 Si1 56.96(10) . . ?
B3 Si2 B2 156.07(14) . . ?
C00J N003 C009 120.3(2) . . ?
C00J N003 B2 108.2(2) . . ?
B2 N003 C009 129.7(2) . . ?
C00C N004 C00A 119.5(2) . . ?
C00C N004 B2 107.7(2) . . ?
B2 N004 C00A 130.8(2) . . ?
C008 N005 C00U 116.7(2) . . ?
C008 N005 B3 124.5(2) . . ?
B3 N005 C00U 118.6(2) . . ?
C00Q N006 C00V 120.5(2) . . ?
C00Q N006 B1 108.1(2) . . ?
B1 N006 C00V 130.0(2) . . ?
C00S N007 C01C 120.4(2) . . ?
C00S N007 B1 108.5(2) . . ?
B1 N007 C01C 130.4(2) . . ?
C00B C008 N005 121.2(3) . . ?
C00B C008 C00H 118.6(3) . . ?
C00H C008 N005 120.2(3) . . ?
C00G C009 N003 118.4(2) . . ?
C00G C009 C00M 121.9(2) . . ?
C00M C009 N003 119.7(2) . . ?
C00I C00A N004 117.7(2) . . ?
C00L C00A N004 120.6(2) . . ?
C00L C00A C00I 121.6(2) . . ?
C008 C00B H00B 119.7 . . ?
C008 C00B C00D 120.6(3) . . ?
C00D C00B H00B 119.7 . . ?
N004 C00C H00C 125.0 . . ?
C00J C00C N004 110.0(2) . . ?
C00J C00C H00C 125.0 . . ?
C00B C00D H00D 119.8 . . ?
C00E C00D C00B 120.4(3) . . ?
C00E C00D H00D 119.8 . . ?
C00D C00E H00E 120.4 . . ?
C00K C00E C00D 119.1(3) . . ?
C00K C00E H00E 120.4 . . ?
C00I C00F H00F 107.6 . . ?
C00I C00F C01O 111.2(2) . . ?
C00I C00F C01R 111.3(2) . . ?
C01O C00F H00F 107.6 . . ?
C01R C00F H00F 107.6 . . ?
C01R C00F C01O 111.4(3) . . ?
C009 C00G C00P 122.8(2) . . ?
C00W C00G C009 118.1(3) . . ?
C00W C00G C00P 119.2(3) . . ?
C008 C00H H00H 120.0 . . ?
C00K C00H C008 120.0(3) . . ?
C00K C00H H00H 120.0 . . ?
C00A C00I C00F 123.0(2) . . ?
C00O C00I C00A 117.7(3) . . ?
C00O C00I C00F 119.3(2) . . ?
N003 C00J H00J 125.5 . . ?
C00C C00J N003 108.9(2) . . ?
C00C C00J H00J 125.5 . . ?
C00E C00K C00H 121.3(3) . . ?
C00E C00K H00K 119.3 . . ?
C00H C00K H00K 119.3 . . ?
C00A C00L C00Y 118.1(3) . . ?
C00A C00L C01J 121.6(2) . . ?
C00Y C00L C01J 120.3(3) . . ?
C009 C00M C00N 122.6(2) . . ?
C00T C00M C009 117.3(3) . . ?
C00T C00M C00N 120.0(3) . . ?
C00M C00N H00N 107.6 . . ?
C00M C00N C01K 109.5(2) . . ?
C00M C00N C01P 112.3(3) . . ?
C01K C00N H00N 107.6 . . ?
C01K C00N C01P 112.0(3) . . ?
C01P C00N H00N 107.6 . . ?
C00I C00O H00O 119.2 . . ?
C010 C00O C00I 121.7(3) . . ?
C010 C00O H00O 119.2 . . ?
C00G C00P H00P 107.8 . . ?
C00G C00P C01V 109.4(3) . . ?
C01Q C00P C00G 112.3(3) . . ?
C01Q C00P H00P 107.8 . . ?
C01Q C00P C01V 111.6(3) . . ?
C01V C00P H00P 107.8 . . ?
N006 C00Q H00Q 125.2 . . ?
C00S C00Q N006 109.6(3) . . ?
C00S C00Q H00Q 125.2 . . ?
C017 C00R H00R 107.7 . . ?
C017 C00R C01L 110.2(3) . . ?
C017 C00R C01M 113.0(3) . . ?
C01L C00R H00R 107.7 . . ?
C01L C00R C01M 110.4(3) . . ?
C01M C00R H00R 107.7 . . ?
N007 C00S H00S 125.5 . . ?
C00Q C00S N007 109.0(3) . . ?
C00Q C00S H00S 125.5 . . ?
C00M C00T H00T 119.1 . . ?
C016 C00T C00M 121.8(3) . . ?
C016 C00T H00T 119.1 . . ?
C011 C00U N005 120.1(3) . . ?
C01E C00U N005 120.6(3) . . ?
C01E C00U C011 119.2(3) . . ?
C00Z C00V N006 119.8(2) . . ?
C01B C00V N006 118.0(3) . . ?
C01B C00V C00Z 122.1(3) . . ?
C00G C00W H00W 119.6 . . ?
C016 C00W C00G 120.7(3) . . ?
C016 C00W H00W 119.6 . . ?
C00Z C00X H00X 119.6 . . ?
C018 C00X H00X 119.6 . . ?
C018 C00X C00Z 120.9(3) . . ?
C00L C00Y H00Y 119.4 . . ?
C010 C00Y C00L 121.1(3) . . ?
C010 C00Y H00Y 119.4 . . ?
C00V C00Z C015 122.9(3) . . ?
C00X C00Z C00V 117.5(3) . . ?
C00X C00Z C015 119.5(3) . . ?
C00O C010 C00Y 119.8(3) . . ?
C00O C010 H010 120.1 . . ?
C00Y C010 H010 120.1 . . ?
C00U C011 H011 120.1 . . ?
C01I C011 C00U 119.9(3) . . ?
C01I C011 H011 120.1 . . ?
C013 C012 H012 120.2 . . ?
C013 C012 C019 119.6(3) . . ?
C019 C012 H012 120.2 . . ?
C012 C013 H013 118.9 . . ?
C012 C013 C017 122.2(3) . . ?
C017 C013 H013 118.9 . . ?
C01B C014 H014 107.9 . . ?
C01B C014 C01S 113.6(3) . . ?
C01B C014 C01Z 110.4(3) . . ?
C01S C014 H014 107.9 . . ?
C01Z C014 H014 107.9 . . ?
C01Z C014 C01S 109.1(3) . . ?
C00Z C015 H015 107.6 . . ?
C00Z C015 C01N 113.0(3) . . ?
C00Z C015 C020 110.3(3) . . ?
C01N C015 H015 107.6 . . ?
C01N C015 C020 110.5(3) . . ?
C020 C015 H015 107.6 . . ?
C00T C016 C00W 120.1(3) . . ?
C00T C016 H016 120.0 . . ?
C00W C016 H016 120.0 . . ?
C013 C017 C00R 120.3(3) . . ?
C013 C017 C01C 117.1(3) . . ?
C01C C017 C00R 122.6(3) . . ?
C00X C018 H018 119.7 . . ?
C01A C018 C00X 120.5(3) . . ?
C01A C018 H018 119.7 . . ?
C012 C019 H019 119.5 . . ?
C012 C019 C01D 121.0(3) . . ?
C01D C019 H019 119.5 . . ?
C018 C01A H01A 119.5 . . ?
C018 C01A C01B 120.9(3) . . ?
C01B C01A H01A 119.5 . . ?
C00V C01B C014 122.3(3) . . ?
C00V C01B C01A 118.1(3) . . ?
C01A C01B C014 119.5(3) . . ?
C017 C01C N007 119.7(3) . . ?
C017 C01C C01D 122.2(3) . . ?
C01D C01C N007 118.1(3) . . ?
C019 C01D C01C 117.8(3) . . ?
C019 C01D C01T 120.4(3) . . ?
C01C C01D C01T 121.6(3) . . ?
C00U C01E H01E 119.8 . . ?
C01W C01E C00U 120.4(3) . . ?
C01W C01E H01E 119.8 . . ?
N003 B2 Si2 126.0(2) . . ?
N003 B2 N004 105.1(2) . . ?
N004 B2 Si2 128.4(2) . . ?
N006 B1 Si1 127.5(2) . . ?
N007 B1 Si1 126.9(2) . . ?
N007 B1 N006 104.7(2) . . ?
Si2 B3 Si1 67.22(11) . . ?
N005 B3 Si1 149.4(2) . . ?
N005 B3 Si2 143.3(2) . . ?
C011 C01I H01I 119.5 . . ?
C01U C01I C011 120.9(3) . . ?
C01U C01I H01I 119.5 . . ?
C00L C01J H01J 107.7 . . ?
C00L C01J C01X 112.1(3) . . ?
C00L C01J C01Y 111.1(3) . . ?
C01X C01J H01J 107.7 . . ?
C01X C01J C01Y 110.4(3) . . ?
C01Y C01J H01J 107.7 . . ?
C00N C01K H01B 109.5 . . ?
C00N C01K H01C 109.5 . . ?
C00N C01K H01D 109.5 . . ?
H01B C01K H01C 109.5 . . ?
H01B C01K H01D 109.5 . . ?
H01C C01K H01D 109.5 . . ?
C00R C01L H01F 109.5 . . ?
C00R C01L H01G 109.5 . . ?
C00R C01L H01H 109.5 . . ?
H01F C01L H01G 109.5 . . ?
H01F C01L H01H 109.5 . . ?
H01G C01L H01H 109.5 . . ?
C00R C01M H01K 109.5 . . ?
C00R C01M H01L 109.5 . . ?
C00R C01M H01M 109.5 . . ?
H01K C01M H01L 109.5 . . ?
H01K C01M H01M 109.5 . . ?
H01L C01M H01M 109.5 . . ?
C015 C01N H01N 109.5 . . ?
C015 C01N H01O 109.5 . . ?
C015 C01N H01P 109.5 . . ?
H01N C01N H01O 109.5 . . ?
H01N C01N H01P 109.5 . . ?
H01O C01N H01P 109.5 . . ?
C00F C01O H01Q 109.5 . . ?
C00F C01O H01R 109.5 . . ?
C00F C01O H01S 109.5 . . ?
H01Q C01O H01R 109.5 . . ?
H01Q C01O H01S 109.5 . . ?
H01R C01O H01S 109.5 . . ?
C00N C01P H01T 109.5 . . ?
C00N C01P H01U 109.5 . . ?
C00N C01P H01V 109.5 . . ?
H01T C01P H01U 109.5 . . ?
H01T C01P H01V 109.5 . . ?
H01U C01P H01V 109.5 . . ?
C00P C01Q H01W 109.5 . . ?
C00P C01Q H01X 109.5 . . ?
C00P C01Q H01Y 109.5 . . ?
H01W C01Q H01X 109.5 . . ?
H01W C01Q H01Y 109.5 . . ?
H01X C01Q H01Y 109.5 . . ?
C00F C01R H01Z 109.5 . . ?
C00F C01R H 109.5 . . ?
C00F C01R HA 109.5 . . ?
H01Z C01R H 109.5 . . ?
H01Z C01R HA 109.5 . . ?
H C01R HA 109.5 . . ?
C014 C01S H01 109.5 . . ?
C014 C01S HB 109.5 . . ?
C014 C01S HC 109.5 . . ?
H01 C01S HB 109.5 . . ?
H01 C01S HC 109.5 . . ?
HB C01S HC 109.5 . . ?
C01D C01T HD 109.9 . . ?
C01D C01T H1 103.4 . . ?
C01D C01T C021 108.9(3) . . ?
C01D C01T C1A 106.5(8) . . ?
C021 C01T HD 109.9 . . ?
C021 C01T H1 103.4 . . ?
C021 C01T C1A 128.4(15) . . ?
C1B C01T C01D 117.2(6) . . ?
C1B C01T HD 109.9 . . ?
C1B C01T C021 100.6(9) . . ?
C1A C01T H1 103.4 . . ?
C01I C01U H2 120.3 . . ?
C01I C01U C01W 119.3(3) . . ?
C01W C01U H2 120.3 . . ?
C00P C01V H3 109.5 . . ?
C00P C01V HE 109.5 . . ?
C00P C01V HF 109.5 . . ?
H3 C01V HE 109.5 . . ?
H3 C01V HF 109.5 . . ?
HE C01V HF 109.5 . . ?
C01E C01W C01U 120.2(3) . . ?
C01E C01W H4 119.9 . . ?
C01U C01W H4 119.9 . . ?
C01J C01X H5 109.5 . . ?
C01J C01X HG 109.5 . . ?
C01J C01X HH 109.5 . . ?
H5 C01X HG 109.5 . . ?
H5 C01X HH 109.5 . . ?
HG C01X HH 109.5 . . ?
C01J C01Y H6 109.5 . . ?
C01J C01Y HI 109.5 . . ?
C01J C01Y HJ 109.5 . . ?
H6 C01Y HI 109.5 . . ?
H6 C01Y HJ 109.5 . . ?
HI C01Y HJ 109.5 . . ?
C014 C01Z H7 109.5 . . ?
C014 C01Z HK 109.5 . . ?
C014 C01Z HL 109.5 . . ?
H7 C01Z HK 109.5 . . ?
H7 C01Z HL 109.5 . . ?
HK C01Z HL 109.5 . . ?
C015 C020 H02A 109.5 . . ?
C015 C020 H02B 109.5 . . ?
C015 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01T C021 H02D 109.5 . . ?
C01T C021 H02E 109.5 . . ?
C01T C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01T C1B H1BA 109.5 . . ?
C01T C1B H1BB 109.5 . . ?
C01T C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C01T C1A H1AA 109.5 . . ?
C01T C1A H1AB 109.5 . . ?
C01T C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N003 C009 C00G C00P 6.2(4) . . . . ?
N003 C009 C00G C00W -174.6(2) . . . . ?
N003 C009 C00M C00N -0.2(4) . . . . ?
N003 C009 C00M C00T 176.2(2) . . . . ?
N004 C00A C00I C00F -6.0(4) . . . . ?
N004 C00A C00I C00O 173.0(2) . . . . ?
N004 C00A C00L C00Y -173.7(3) . . . . ?
N004 C00A C00L C01J 4.9(4) . . . . ?
N004 C00C C00J N003 -0.6(3) . . . . ?
N005 C008 C00B C00D -178.9(3) . . . . ?
N005 C008 C00H C00K 177.8(3) . . . . ?
N005 C00U C011 C01I 173.7(3) . . . . ?
N005 C00U C01E C01W -174.8(3) . . . . ?
N006 C00Q C00S N007 -0.1(4) . . . . ?
N006 C00V C00Z C00X -176.5(3) . . . . ?
N006 C00V C00Z C015 0.3(4) . . . . ?
N006 C00V C01B C014 0.8(4) . . . . ?
N006 C00V C01B C01A 177.1(3) . . . . ?
N007 C01C C01D C019 -177.6(3) . . . . ?
N007 C01C C01D C01T 5.5(4) . . . . ?
C008 N005 C00U C011 -68.8(3) . . . . ?
C008 N005 C00U C01E 107.7(3) . . . . ?
C008 N005 B3 Si1 -17.3(6) . . . . ?
C008 N005 B3 Si2 164.8(3) . . . . ?
C008 C00B C00D C00E 0.8(4) . . . . ?
C008 C00H C00K C00E 1.3(4) . . . . ?
C009 N003 C00J C00C -165.5(2) . . . . ?
C009 N003 B2 Si2 -23.1(4) . . . . ?
C009 N003 B2 N004 164.0(2) . . . . ?
C009 C00G C00P C01Q -130.3(3) . . . . ?
C009 C00G C00P C01V 105.3(3) . . . . ?
C009 C00G C00W C016 -2.7(4) . . . . ?
C009 C00M C00N C01K 98.4(3) . . . . ?
C009 C00M C00N C01P -136.5(3) . . . . ?
C009 C00M C00T C016 -0.6(4) . . . . ?
C00A N004 C00C C00J 166.1(2) . . . . ?
C00A N004 B2 Si2 23.9(4) . . . . ?
C00A N004 B2 N003 -163.5(3) . . . . ?
C00A C00I C00O C010 1.4(4) . . . . ?
C00A C00L C00Y C010 0.2(5) . . . . ?
C00A C00L C01J C01X 132.9(3) . . . . ?
C00A C00L C01J C01Y -103.2(3) . . . . ?
C00B C008 C00H C00K -1.2(4) . . . . ?
C00B C00D C00E C00K -0.7(4) . . . . ?
C00C N004 C00A C00I -94.3(3) . . . . ?
C00C N004 C00A C00L 81.6(3) . . . . ?
C00C N004 B2 Si2 -172.5(2) . . . . ?
C00C N004 B2 N003 0.2(3) . . . . ?
C00D C00E C00K C00H -0.3(4) . . . . ?
C00F C00I C00O C010 -179.5(3) . . . . ?
C00G C009 C00M C00N -179.6(3) . . . . ?
C00G C009 C00M C00T -3.1(4) . . . . ?
C00G C00W C016 C00T -0.9(5) . . . . ?
C00H C008 C00B C00D 0.1(4) . . . . ?
C00I C00A C00L C00Y 2.1(4) . . . . ?
C00I C00A C00L C01J -179.4(3) . . . . ?
C00I C00O C010 C00Y 0.8(5) . . . . ?
C00J N003 C009 C00G 65.1(3) . . . . ?
C00J N003 C009 C00M -114.3(3) . . . . ?
C00J N003 B2 Si2 172.4(2) . . . . ?
C00J N003 B2 N004 -0.5(3) . . . . ?
C00L C00A C00I C00F 178.1(3) . . . . ?
C00L C00A C00I C00O -2.8(4) . . . . ?
C00L C00Y C010 C00O -1.6(5) . . . . ?
C00M C009 C00G C00P -174.4(3) . . . . ?
C00M C009 C00G C00W 4.7(4) . . . . ?
C00M C00T C016 C00W 2.6(5) . . . . ?
C00N C00M C00T C016 175.9(3) . . . . ?
C00P C00G C00W C016 176.5(3) . . . . ?
C00Q N006 C00V C00Z 87.3(3) . . . . ?
C00Q N006 C00V C01B -90.0(3) . . . . ?
C00Q N006 B1 Si1 -168.7(2) . . . . ?
C00Q N006 B1 N007 0.8(3) . . . . ?
C00R C017 C01C N007 1.5(4) . . . . ?
C00R C017 C01C C01D -178.7(3) . . . . ?
C00S N007 C01C C017 -108.8(3) . . . . ?
C00S N007 C01C C01D 71.4(4) . . . . ?
C00S N007 B1 Si1 168.8(2) . . . . ?
C00S N007 B1 N006 -0.9(3) . . . . ?
C00T C00M C00N C01K -77.9(3) . . . . ?
C00T C00M C00N C01P 47.1(4) . . . . ?
C00U N005 C008 C00B -16.0(4) . . . . ?
C00U N005 C008 C00H 165.1(3) . . . . ?
C00U N005 B3 Si1 157.6(4) . . . . ?
C00U N005 B3 Si2 -20.2(5) . . . . ?
C00U C011 C01I C01U 1.6(5) . . . . ?
C00U C01E C01W C01U 0.5(6) . . . . ?
C00V N006 C00Q C00S 167.6(3) . . . . ?
C00V N006 B1 Si1 24.7(4) . . . . ?
C00V N006 B1 N007 -165.7(3) . . . . ?
C00V C00Z C015 C01N 136.6(3) . . . . ?
C00V C00Z C015 C020 -99.1(4) . . . . ?
C00W C00G C00P C01Q 50.6(4) . . . . ?
C00W C00G C00P C01V -73.9(3) . . . . ?
C00X C00Z C015 C01N -46.6(4) . . . . ?
C00X C00Z C015 C020 77.7(4) . . . . ?
C00X C018 C01A C01B 0.1(5) . . . . ?
C00Y C00L C01J C01X -48.6(4) . . . . ?
C00Y C00L C01J C01Y 75.4(4) . . . . ?
C00Z C00V C01B C014 -176.4(3) . . . . ?
C00Z C00V C01B C01A -0.2(4) . . . . ?
C00Z C00X C018 C01A 0.4(5) . . . . ?
C011 C00U C01E C01W 1.8(5) . . . . ?
C011 C01I C01U C01W 0.7(6) . . . . ?
C012 C013 C017 C00R 177.4(3) . . . . ?
C012 C013 C017 C01C 0.2(4) . . . . ?
C012 C019 C01D C01C -2.1(5) . . . . ?
C012 C019 C01D C01T 174.8(3) . . . . ?
C013 C012 C019 C01D 0.8(5) . . . . ?
C013 C017 C01C N007 178.5(2) . . . . ?
C013 C017 C01C C01D -1.7(4) . . . . ?
C017 C01C C01D C019 2.6(4) . . . . ?
C017 C01C C01D C01T -174.3(3) . . . . ?
C018 C00X C00Z C00V -0.8(5) . . . . ?
C018 C00X C00Z C015 -177.7(3) . . . . ?
C018 C01A C01B C00V -0.2(5) . . . . ?
C018 C01A C01B C014 176.1(3) . . . . ?
C019 C012 C013 C017 0.2(5) . . . . ?
C019 C01D C01T C021 -78.9(4) . . . . ?
C019 C01D C01T C1B 34.4(10) . . . . ?
C019 C01D C01T C1A 63.0(16) . . . . ?
C01B C00V C00Z C00X 0.7(4) . . . . ?
C01B C00V C00Z C015 177.5(3) . . . . ?
C01C N007 C00S C00Q -170.8(3) . . . . ?
C01C N007 B1 Si1 -21.0(4) . . . . ?
C01C N007 B1 N006 169.3(3) . . . . ?
C01C C01D C01T C021 97.9(4) . . . . ?
C01C C01D C01T C1B -148.9(10) . . . . ?
C01C C01D C01T C1A -120.3(15) . . . . ?
C01E C00U C011 C01I -2.9(5) . . . . ?
B2 N003 C009 C00G -97.8(3) . . . . ?
B2 N003 C009 C00M 82.8(4) . . . . ?
B2 N003 C00J C00C 0.6(3) . . . . ?
B2 N004 C00A C00I 67.8(4) . . . . ?
B2 N004 C00A C00L -116.3(3) . . . . ?
B2 N004 C00C C00J 0.2(3) . . . . ?
B1 N006 C00Q C00S -0.5(3) . . . . ?
B1 N006 C00V C00Z -107.6(3) . . . . ?
B1 N006 C00V C01B 75.1(4) . . . . ?
B1 N007 C00S C00Q 0.6(3) . . . . ?
B1 N007 C01C C017 82.0(4) . . . . ?
B1 N007 C01C C01D -97.8(4) . . . . ?
B3 N005 C008 C00B 159.1(3) . . . . ?
B3 N005 C008 C00H -19.8(4) . . . . ?
B3 N005 C00U C011 115.8(3) . . . . ?
B3 N005 C00U C01E -67.7(4) . . . . ?
C01I C01U C01W C01E -1.8(6) . . . . ?
C01J C00L C00Y C010 -178.4(3) . . . . ?
C01L C00R C017 C013 -73.6(3) . . . . ?
C01L C00R C017 C01C 103.4(3) . . . . ?
C01M C00R C017 C013 50.4(4) . . . . ?
C01M C00R C017 C01C -132.6(3) . . . . ?
C01O C00F C00I C00A -118.2(3) . . . . ?
C01O C00F C00I C00O 62.7(3) . . . . ?
C01R C00F C00I C00A 116.9(3) . . . . ?
C01R C00F C00I C00O -62.1(4) . . . . ?
C01S C014 C01B C00V -149.0(3) . . . . ?
C01S C014 C01B C01A 34.8(4) . . . . ?
C01Z C014 C01B C00V 88.2(4) . . . . ?
C01Z C014 C01B C01A -88.0(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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.609
####################################################################### 
# 
# 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_r20210428e_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2081431'
loop_
_audit_author_name
_audit_author_address
'Miao Tian'
;Nankai university
China
;
_audit_update_record             
;
2021-05-02 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H95 B3 N4 Si2'
_chemical_formula_sum            'C67 H95 B3 N4 Si2'
_chemical_formula_weight         1045.07
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0914(5)
_cell_length_b                   24.4943(7)
_cell_length_c                   20.4237(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.338(3)
_cell_angle_gamma                90
_cell_volume                     7049.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22687
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.7710
_cell_measurement_theta_min      1.9180
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.48777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.939
_diffrn_reflns_theta_min         1.751
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13916
_reflns_number_total             24269
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         24269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.041
_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)+(0.0742P)²+0.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00T(H00T), C010(H010), C011(H011), C012(H012), C018(H018),
 C01A(H01G), C01C(H01I), C01D(H01J), C01F(H01L), C01G(H01M)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C014(H014),
 C016(H016), C019(H019), C01B(H01H), C01E(H01K), C01H(H01N), C01K(H01R)
2.c Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00D), C015(H01A,H01B,H01C), C017(H01D,H01E,H01F), C01J(H01O,
 H01P,H01Q), C01M(H01S,H01T,H01U), C01N(H01V,H01W,H01X), C01O(H01Y,H,HA),
 C01Q(H01Z,HB,HC), C01R(H01,HD,HE), C01S(H1,HF,HG), C01T(H2,HH,HI), C01U(H3,HJ,
 HK), C01V(H4,HL,HM), C01W(H5,HN,HO), C01X(H6,HP,HQ), C01Y(H7,HR,HS), C01Z(H8,
 HT,HU), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I),
 C023(H02J,H02K,H02L), C024(H02M,H02N,H02O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.25692(3) 0.78666(2) 0.61729(2) 0.02126(10) Uani 1 1 d . . . . .
Si1 Si 0.10747(3) 0.79071(2) 0.63609(2) 0.02190(10) Uani 1 1 d . . . . .
N003 N 0.41779(9) 0.84966(5) 0.54702(6) 0.0231(3) Uani 1 1 d . . . . .
N004 N -0.03862(9) 0.86570(5) 0.70279(6) 0.0242(3) Uani 1 1 d . . . . .
N005 N 0.47258(9) 0.78158(5) 0.61208(6) 0.0226(3) Uani 1 1 d . . . . .
N006 N -0.10821(9) 0.80840(6) 0.63041(6) 0.0268(3) Uani 1 1 d . . . . .
C007 C 0.48780(11) 0.74345(6) 0.66482(7) 0.0240(3) Uani 1 1 d . . . . .
C008 C 0.14239(11) 0.57718(6) 0.55899(8) 0.0268(3) Uani 1 1 d . . . . .
H008 H 0.134779 0.559891 0.517653 0.032 Uiso 1 1 calc R U . . .
C009 C 0.36340(11) 0.89234(6) 0.51638(8) 0.0266(3) Uani 1 1 d . . . . .
C00A C 0.15837(11) 0.63337(6) 0.56119(7) 0.0225(3) Uani 1 1 d . . . . .
C00B C 0.13730(12) 0.54585(6) 0.61536(8) 0.0273(3) Uani 1 1 d . . . . .
C00C C 0.14912(11) 0.57219(6) 0.67516(8) 0.0264(3) Uani 1 1 d . . . . .
H00C H 0.147916 0.551100 0.714187 0.032 Uiso 1 1 calc R U . . .
C00D C 0.50008(12) 0.76421(7) 0.72816(8) 0.0268(3) Uani 1 1 d . . . . .
C00E C 0.02457(11) 0.89837(6) 0.74199(8) 0.0259(3) Uani 1 1 d . . . . .
C00F C 0.31416(12) 0.88126(7) 0.45854(8) 0.0306(4) Uani 1 1 d . . . . .
C00G C 0.16263(11) 0.62832(6) 0.67991(7) 0.0234(3) Uani 1 1 d . . . . .
C00H C 0.16209(11) 0.66671(6) 0.49858(7) 0.0249(3) Uani 1 1 d . . . . .
H00H H 0.199277 0.700535 0.508414 0.030 Uiso 1 1 calc R U . . .
C00I C 0.16660(10) 0.65988(6) 0.62221(7) 0.0210(3) Uani 1 1 d . . . . .
C00J C 0.51594(11) 0.84531(7) 0.53980(8) 0.0294(4) Uani 1 1 d . . . . .
H00J H 0.553784 0.867239 0.511847 0.035 Uiso 1 1 calc R U . . .
C00K C 0.06009(12) 0.87689(7) 0.80037(8) 0.0306(4) Uani 1 1 d . . . . .
C00L C 0.49073(11) 0.68723(7) 0.65148(8) 0.0264(3) Uani 1 1 d . . . . .
C00M C -0.13274(11) 0.77139(7) 0.57835(7) 0.0256(3) Uani 1 1 d . . . . .
C00N C 0.52572(12) 0.67208(7) 0.76598(8) 0.0324(4) Uani 1 1 d . . . . .
H00N H 0.540432 0.647584 0.800646 0.039 Uiso 1 1 calc R U . . .
C00O C -0.18618(13) 0.70202(7) 0.47850(9) 0.0344(4) Uani 1 1 d . . . . .
H00O H -0.205165 0.678199 0.444132 0.041 Uiso 1 1 calc R U . . .
C00P C -0.16656(13) 0.75588(8) 0.46508(8) 0.0343(4) Uani 1 1 d . . . . .
H00P H -0.171583 0.768733 0.421315 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.51934(13) 0.72728(7) 0.77815(8) 0.0317(4) Uani 1 1 d . . . . .
H00Q H 0.528280 0.740341 0.821550 0.038 Uiso 1 1 calc R U . . .
C00R C 0.54825(11) 0.80517(7) 0.57868(8) 0.0296(4) Uani 1 1 d . . . . .
H00R H 0.612797 0.794454 0.582815 0.035 Uiso 1 1 calc R U . . .
C00S C 0.51076(12) 0.65236(7) 0.70348(8) 0.0317(4) Uani 1 1 d . . . . .
H00S H 0.514218 0.614160 0.695817 0.038 Uiso 1 1 calc R U . . .
C00T C 0.17348(12) 0.65649(6) 0.74576(8) 0.0278(3) Uani 1 1 d . . . . .
H00T H 0.139429 0.692221 0.742600 0.033 Uiso 1 1 calc R U . . .
C00U C -0.15117(11) 0.71633(7) 0.59315(8) 0.0295(4) Uani 1 1 d . . . . .
C00V C -0.13667(11) 0.87288(7) 0.70499(8) 0.0331(4) Uani 1 1 d . . . . .
H00V H -0.169112 0.897824 0.732571 0.040 Uiso 1 1 calc R U . . .
C00W C -0.17843(12) 0.68250(7) 0.54150(9) 0.0342(4) Uani 1 1 d . . . . .
H00W H -0.191944 0.645169 0.549956 0.041 Uiso 1 1 calc R U . . .
C00X C 0.36203(13) 0.94398(7) 0.54633(9) 0.0358(4) Uani 1 1 d . . . . .
C00Y C -0.13939(12) 0.79200(7) 0.51472(8) 0.0291(4) Uani 1 1 d . . . . .
C00Z C 0.21201(13) 0.63739(7) 0.44231(8) 0.0353(4) Uani 1 1 d . . . . .
H00A H 0.274291 0.624441 0.457220 0.053 Uiso 1 1 calc R U . . .
H00B H 0.220201 0.662739 0.405644 0.053 Uiso 1 1 calc R U . . .
H00D H 0.173527 0.606224 0.428013 0.053 Uiso 1 1 calc R U . . .
C010 C 0.03069(13) 0.82077(7) 0.82485(9) 0.0354(4) Uani 1 1 d . . . . .
H010 H 0.009039 0.799048 0.786094 0.042 Uiso 1 1 calc R U . . .
C011 C 0.32278(13) 0.82701(7) 0.42296(8) 0.0333(4) Uani 1 1 d . . . . .
H011 H 0.352874 0.800467 0.453951 0.040 Uiso 1 1 calc R U . . .
C012 C 0.11186(15) 0.48553(7) 0.61412(9) 0.0402(5) Uani 1 1 d . . . . .
H012 H 0.138799 0.468820 0.654852 0.048 Uiso 1 1 calc R U . . .
C013 C 0.04739(12) 0.95104(7) 0.71981(9) 0.0323(4) Uani 1 1 d . . . . .
C014 C 0.11952(13) 0.91020(8) 0.83794(10) 0.0418(5) Uani 1 1 d . . . . .
H014 H 0.144462 0.896893 0.878202 0.050 Uiso 1 1 calc R U . . .
C015 C 0.06275(12) 0.68462(7) 0.47756(8) 0.0339(4) Uani 1 1 d . . . . .
H01A H 0.024737 0.652401 0.466367 0.051 Uiso 1 1 calc R U . . .
H01B H 0.067214 0.708563 0.439260 0.051 Uiso 1 1 calc R U . . .
H01C H 0.032493 0.704388 0.513556 0.051 Uiso 1 1 calc R U . . .
C016 C 0.25981(14) 0.92336(8) 0.43142(10) 0.0439(5) Uani 1 1 d . . . . .
H016 H 0.224597 0.916851 0.392390 0.053 Uiso 1 1 calc R U . . .
C017 C 0.12977(14) 0.62510(8) 0.80258(9) 0.0398(4) Uani 1 1 d . . . . .
H01D H 0.064214 0.615223 0.791521 0.060 Uiso 1 1 calc R U . . .
H01E H 0.130327 0.648023 0.841907 0.060 Uiso 1 1 calc R U . . .
H01F H 0.166680 0.591866 0.810836 0.060 Uiso 1 1 calc R U . . .
C018 C 0.49127(14) 0.82460(7) 0.74384(8) 0.0351(4) Uani 1 1 d . . . . .
H018 H 0.479148 0.844489 0.701854 0.042 Uiso 1 1 calc R U . . .
C019 C -0.17787(12) 0.83887(8) 0.66183(9) 0.0359(4) Uani 1 1 d . . . . .
H019 H -0.244191 0.836026 0.653943 0.043 Uiso 1 1 calc R U . . .
C01A C -0.11322(14) 0.85047(7) 0.49883(9) 0.0372(4) Uani 1 1 d . . . . .
H01G H -0.110748 0.871196 0.540991 0.045 Uiso 1 1 calc R U . . .
C01B C 0.10695(14) 0.98226(8) 0.75914(10) 0.0419(5) Uani 1 1 d . . . . .
H01H H 0.123529 1.018120 0.745680 0.050 Uiso 1 1 calc R U . . .
C01C C 0.00962(14) 0.97237(8) 0.65554(10) 0.0416(5) Uani 1 1 d . . . . .
H01I H -0.050395 0.952155 0.645554 0.050 Uiso 1 1 calc R U . . .
C01D C 0.47437(13) 0.66473(7) 0.58314(9) 0.0365(4) Uani 1 1 d . . . . .
H01J H 0.438623 0.692798 0.557388 0.044 Uiso 1 1 calc R U . . .
C01E C 0.14252(14) 0.96215(8) 0.81743(10) 0.0456(5) Uani 1 1 d . . . . .
H01K H 0.183129 0.984251 0.843602 0.055 Uiso 1 1 calc R U . . .
C01F C 0.41529(16) 0.95571(8) 0.60921(10) 0.0462(5) Uani 1 1 d . . . . .
H01L H 0.461066 0.925095 0.616609 0.055 Uiso 1 1 calc R U . . .
C01G C -0.14372(13) 0.69428(8) 0.66207(9) 0.0375(4) Uani 1 1 d . . . . .
H01M H -0.105233 0.720573 0.688634 0.045 Uiso 1 1 calc R U . . .
C01H C 0.25640(16) 0.97411(9) 0.46025(11) 0.0523(6) Uani 1 1 d . . . . .
H01N H 0.218775 1.002149 0.441147 0.063 Uiso 1 1 calc R U . . .
B5 B 0.38782(12) 0.80929(7) 0.59294(8) 0.0208(3) Uani 1 1 d . . . . .
C01J C 0.27683(14) 0.66907(8) 0.76086(9) 0.0405(4) Uani 1 1 d . . . . .
H01O H 0.311719 0.634858 0.767279 0.061 Uiso 1 1 calc R U . . .
H01P H 0.280973 0.691152 0.800794 0.061 Uiso 1 1 calc R U . . .
H01Q H 0.304508 0.689326 0.724265 0.061 Uiso 1 1 calc R U . . .
C01K C 0.30727(15) 0.98441(8) 0.51665(11) 0.0475(5) Uani 1 1 d . . . . .
H01R H 0.304978 1.019777 0.535678 0.057 Uiso 1 1 calc R U . . .
B3 B 0.17636(12) 0.72349(7) 0.62523(8) 0.0220(3) Uani 1 1 d . . . . .
C01M C 0.11135(16) 0.78949(9) 0.85754(11) 0.0517(5) Uani 1 1 d . . . . .
H01S H 0.166067 0.788415 0.828173 0.077 Uiso 1 1 calc R U . . .
H01T H 0.090563 0.752160 0.867051 0.077 Uiso 1 1 calc R U . . .
H01U H 0.129375 0.807761 0.898455 0.077 Uiso 1 1 calc R U . . .
C01N C 0.41547(14) 0.61239(8) 0.58348(10) 0.0467(5) Uani 1 1 d . . . . .
H01V H 0.451442 0.583274 0.605232 0.070 Uiso 1 1 calc R U . . .
H01W H 0.401016 0.601545 0.538324 0.070 Uiso 1 1 calc R U . . .
H01X H 0.356160 0.618778 0.607096 0.070 Uiso 1 1 calc R U . . .
C01O C 0.40714(16) 0.83492(8) 0.78897(11) 0.0526(6) Uani 1 1 d . . . . .
H01Y H 0.348839 0.821562 0.768058 0.079 Uiso 1 1 calc R U . . .
H H 0.401362 0.874176 0.797341 0.079 Uiso 1 1 calc R U . . .
HA H 0.417233 0.815658 0.830489 0.079 Uiso 1 1 calc R U . . .
B4 B -0.01799(13) 0.82464(7) 0.65537(9) 0.0234(4) Uani 1 1 d . . . . .
C01Q C 0.38951(16) 0.83383(9) 0.36515(10) 0.0529(6) Uani 1 1 d . . . . .
H01Z H 0.363915 0.861474 0.335181 0.079 Uiso 1 1 calc R U . . .
HB H 0.395484 0.798963 0.342011 0.079 Uiso 1 1 calc R U . . .
HC H 0.452079 0.845458 0.381046 0.079 Uiso 1 1 calc R U . . .
C01R C 0.34772(18) 0.95702(9) 0.66739(10) 0.0584(6) Uani 1 1 d . . . . .
H01 H 0.303067 0.987397 0.662120 0.088 Uiso 1 1 calc R U . . .
HD H 0.384242 0.961918 0.707942 0.088 Uiso 1 1 calc R U . . .
HE H 0.312480 0.922569 0.669423 0.088 Uiso 1 1 calc R U . . .
C01S C -0.05373(16) 0.82650(9) 0.87112(11) 0.0536(6) Uani 1 1 d . . . . .
H1 H -0.035946 0.849945 0.908089 0.080 Uiso 1 1 calc R U . . .
HF H -0.071956 0.790389 0.887428 0.080 Uiso 1 1 calc R U . . .
HG H -0.107368 0.842846 0.847474 0.080 Uiso 1 1 calc R U . . .
C01T C 0.22790(15) 0.80327(10) 0.40177(11) 0.0540(6) Uani 1 1 d . . . . .
H2 H 0.186636 0.799640 0.439980 0.081 Uiso 1 1 calc R U . . .
HH H 0.237897 0.767271 0.382035 0.081 Uiso 1 1 calc R U . . .
HI H 0.197945 0.827571 0.369622 0.081 Uiso 1 1 calc R U . . .
C01U C 0.56907(16) 0.65510(9) 0.54932(10) 0.0519(6) Uani 1 1 d . . . . .
H3 H 0.603444 0.689753 0.545830 0.078 Uiso 1 1 calc R U . . .
HJ H 0.557720 0.640236 0.505422 0.078 Uiso 1 1 calc R U . . .
HK H 0.606932 0.629133 0.574973 0.078 Uiso 1 1 calc R U . . .
C01V C -0.01454(17) 1.03319(8) 0.65759(12) 0.0582(6) Uani 1 1 d . . . . .
H4 H -0.054932 1.040629 0.695455 0.087 Uiso 1 1 calc R U . . .
HL H -0.048292 1.043419 0.617332 0.087 Uiso 1 1 calc R U . . .
HM H 0.044099 1.054499 0.661295 0.087 Uiso 1 1 calc R U . . .
C01W C -0.09483(15) 0.63890(10) 0.66486(11) 0.0554(6) Uani 1 1 d . . . . .
H5 H -0.134534 0.611619 0.642762 0.083 Uiso 1 1 calc R U . . .
HN H -0.085206 0.628240 0.710669 0.083 Uiso 1 1 calc R U . . .
HO H -0.033274 0.641202 0.642952 0.083 Uiso 1 1 calc R U . . .
C01X C -0.01408(16) 0.85213(9) 0.46896(11) 0.0558(6) Uani 1 1 d . . . . .
H6 H 0.030937 0.833754 0.498329 0.084 Uiso 1 1 calc R U . . .
HP H 0.005410 0.890194 0.462900 0.084 Uiso 1 1 calc R U . . .
HQ H -0.015024 0.833512 0.426489 0.084 Uiso 1 1 calc R U . . .
C01Y C 0.07881(19) 0.96077(9) 0.60013(11) 0.0596(6) Uani 1 1 d . . . . .
H7 H 0.139523 0.978759 0.609451 0.089 Uiso 1 1 calc R U . . .
HR H 0.052611 0.974787 0.558884 0.089 Uiso 1 1 calc R U . . .
HS H 0.088775 0.921290 0.596459 0.089 Uiso 1 1 calc R U . . .
C01Z C 0.58253(16) 0.84710(9) 0.77379(11) 0.0550(6) Uani 1 1 d . . . . .
H8 H 0.595108 0.828861 0.815661 0.082 Uiso 1 1 calc R U . . .
HT H 0.575709 0.886446 0.781070 0.082 Uiso 1 1 calc R U . . .
HU H 0.635448 0.840458 0.743910 0.082 Uiso 1 1 calc R U . . .
C020 C 0.1533(2) 0.45448(8) 0.55619(11) 0.0675(8) Uani 1 1 d . . . . .
H02A H 0.125361 0.468284 0.515387 0.101 Uiso 1 1 calc R U . . .
H02B H 0.139040 0.415510 0.560663 0.101 Uiso 1 1 calc R U . . .
H02C H 0.222275 0.459707 0.555316 0.101 Uiso 1 1 calc R U . . .
C021 C -0.24171(16) 0.68998(12) 0.69294(11) 0.0657(7) Uani 1 1 d . . . . .
H02D H -0.271600 0.726096 0.693578 0.099 Uiso 1 1 calc R U . . .
H02E H -0.235414 0.676274 0.737840 0.099 Uiso 1 1 calc R U . . .
H02F H -0.281095 0.664791 0.667250 0.099 Uiso 1 1 calc R U . . .
C022 C 0.00457(17) 0.47882(9) 0.61702(14) 0.0732(8) Uani 1 1 d . . . . .
H02G H -0.019759 0.497473 0.655911 0.110 Uiso 1 1 calc R U . . .
H02H H -0.011261 0.439910 0.619347 0.110 Uiso 1 1 calc R U . . .
H02I H -0.024352 0.494749 0.577668 0.110 Uiso 1 1 calc R U . . .
C023 C -0.18514(18) 0.87851(9) 0.45454(13) 0.0664(7) Uani 1 1 d . . . . .
H02J H -0.185133 0.860959 0.411422 0.100 Uiso 1 1 calc R U . . .
H02K H -0.168233 0.917111 0.449815 0.100 Uiso 1 1 calc R U . . .
H02L H -0.248457 0.875549 0.473812 0.100 Uiso 1 1 calc R U . . .
C024 C 0.47271(18) 1.00869(10) 0.60541(13) 0.0705(8) Uani 1 1 d . . . . .
H02M H 0.518493 1.006113 0.569611 0.106 Uiso 1 1 calc R U . . .
H02N H 0.506679 1.014434 0.646852 0.106 Uiso 1 1 calc R U . . .
H02O H 0.429704 1.039440 0.597347 0.106 Uiso 1 1 calc R U . . .


_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
Si2 Si1 2.1452(6) . ?
Si2 B5 1.9918(18) . ?
Si2 B3 1.9266(18) . ?
Si1 B3 1.9248(17) . ?
Si1 B4 1.9949(18) . ?
N003 C009 1.437(2) . ?
N003 C00J 1.396(2) . ?
N003 B5 1.429(2) . ?
N004 C00E 1.437(2) . ?
N004 C00V 1.394(2) . ?
N004 B4 1.427(2) . ?
N005 C007 1.4407(19) . ?
N005 C00R 1.395(2) . ?
N005 B5 1.426(2) . ?
N006 C00M 1.438(2) . ?
N006 C019 1.393(2) . ?
N006 B4 1.424(2) . ?
C007 C00D 1.400(2) . ?
C007 C00L 1.404(2) . ?
C008 H008 0.9500 . ?
C008 C00A 1.396(2) . ?
C008 C00B 1.386(2) . ?
C009 C00F 1.393(2) . ?
C009 C00X 1.405(2) . ?
C00A C00H 1.518(2) . ?
C00A C00I 1.409(2) . ?
C00B C00C 1.390(2) . ?
C00B C012 1.520(2) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.391(2) . ?
C00D C00Q 1.390(2) . ?
C00D C018 1.519(2) . ?
C00E C00K 1.393(2) . ?
C00E C013 1.405(2) . ?
C00F C011 1.520(2) . ?
C00F C016 1.397(2) . ?
C00G C00I 1.411(2) . ?
C00G C00T 1.519(2) . ?
C00H H00H 1.0000 . ?
C00H C00Z 1.530(2) . ?
C00H C015 1.526(2) . ?
C00I B3 1.565(2) . ?
C00J H00J 0.9500 . ?
C00J C00R 1.342(2) . ?
C00K C010 1.521(2) . ?
C00K C014 1.396(2) . ?
C00L C00S 1.390(2) . ?
C00L C01D 1.517(2) . ?
C00M C00U 1.406(2) . ?
C00M C00Y 1.397(2) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.378(2) . ?
C00N C00S 1.380(2) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.376(3) . ?
C00O C00W 1.376(2) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.397(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 1.0000 . ?
C00T C017 1.525(2) . ?
C00T C01J 1.519(2) . ?
C00U C00W 1.394(2) . ?
C00U C01G 1.511(2) . ?
C00V H00V 0.9500 . ?
C00V C019 1.342(2) . ?
C00W H00W 0.9500 . ?
C00X C01F 1.511(3) . ?
C00X C01K 1.392(3) . ?
C00Y C01A 1.514(2) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00D 0.9800 . ?
C010 H010 1.0000 . ?
C010 C01M 1.522(3) . ?
C010 C01S 1.530(3) . ?
C011 H011 1.0000 . ?
C011 C01Q 1.523(3) . ?
C011 C01T 1.519(3) . ?
C012 H012 1.0000 . ?
C012 C020 1.526(3) . ?
C012 C022 1.522(3) . ?
C013 C01B 1.388(3) . ?
C013 C01C 1.507(3) . ?
C014 H014 0.9500 . ?
C014 C01E 1.379(3) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 H016 0.9500 . ?
C016 C01H 1.376(3) . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H018 1.0000 . ?
C018 C01O 1.527(3) . ?
C018 C01Z 1.524(3) . ?
C019 H019 0.9500 . ?
C01A H01G 1.0000 . ?
C01A C01X 1.528(3) . ?
C01A C023 1.519(3) . ?
C01B H01H 0.9500 . ?
C01B C01E 1.380(3) . ?
C01C H01I 1.0000 . ?
C01C C01V 1.529(3) . ?
C01C C01Y 1.525(3) . ?
C01D H01J 1.0000 . ?
C01D C01N 1.527(3) . ?
C01D C01U 1.525(3) . ?
C01E H01K 0.9500 . ?
C01F H01L 1.0000 . ?
C01F C01R 1.527(3) . ?
C01F C024 1.532(3) . ?
C01G H01M 1.0000 . ?
C01G C01W 1.522(3) . ?
C01G C021 1.525(3) . ?
C01H H01N 0.9500 . ?
C01H C01K 1.376(3) . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01K H01R 0.9500 . ?
C01M H01S 0.9800 . ?
C01M H01T 0.9800 . ?
C01M H01U 0.9800 . ?
C01N H01V 0.9800 . ?
C01N H01W 0.9800 . ?
C01N H01X 0.9800 . ?
C01O H01Y 0.9800 . ?
C01O H 0.9800 . ?
C01O HA 0.9800 . ?
C01Q H01Z 0.9800 . ?
C01Q HB 0.9800 . ?
C01Q HC 0.9800 . ?
C01R H01 0.9800 . ?
C01R HD 0.9800 . ?
C01R HE 0.9800 . ?
C01S H1 0.9800 . ?
C01S HF 0.9800 . ?
C01S HG 0.9800 . ?
C01T H2 0.9800 . ?
C01T HH 0.9800 . ?
C01T HI 0.9800 . ?
C01U H3 0.9800 . ?
C01U HJ 0.9800 . ?
C01U HK 0.9800 . ?
C01V H4 0.9800 . ?
C01V HL 0.9800 . ?
C01V HM 0.9800 . ?
C01W H5 0.9800 . ?
C01W HN 0.9800 . ?
C01W HO 0.9800 . ?
C01X H6 0.9800 . ?
C01X HP 0.9800 . ?
C01X HQ 0.9800 . ?
C01Y H7 0.9800 . ?
C01Y HR 0.9800 . ?
C01Y HS 0.9800 . ?
C01Z H8 0.9800 . ?
C01Z HT 0.9800 . ?
C01Z HU 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C024 H02O 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
B5 Si2 Si1 160.63(6) . . ?
B3 Si2 Si1 56.11(5) . . ?
B3 Si2 B5 142.32(7) . . ?
B3 Si1 Si2 56.19(5) . . ?
B3 Si1 B4 145.82(8) . . ?
B4 Si1 Si2 157.92(6) . . ?
C00J N003 C009 122.39(12) . . ?
C00J N003 B5 108.26(13) . . ?
B5 N003 C009 129.08(13) . . ?
C00V N004 C00E 121.52(12) . . ?
C00V N004 B4 108.46(13) . . ?
B4 N004 C00E 129.96(13) . . ?
C00R N005 C007 121.56(13) . . ?
C00R N005 B5 108.07(13) . . ?
B5 N005 C007 129.35(13) . . ?
C019 N006 C00M 120.77(13) . . ?
C019 N006 B4 108.40(14) . . ?
B4 N006 C00M 130.63(13) . . ?
C00D C007 N005 118.20(14) . . ?
C00D C007 C00L 122.12(14) . . ?
C00L C007 N005 119.67(13) . . ?
C00A C008 H008 119.0 . . ?
C00B C008 H008 119.0 . . ?
C00B C008 C00A 121.91(15) . . ?
C00F C009 N003 119.29(14) . . ?
C00F C009 C00X 122.43(16) . . ?
C00X C009 N003 118.27(15) . . ?
C008 C00A C00H 120.65(14) . . ?
C008 C00A C00I 119.68(14) . . ?
C00I C00A C00H 119.59(13) . . ?
C008 C00B C00C 117.80(14) . . ?
C008 C00B C012 122.52(15) . . ?
C00C C00B C012 119.50(15) . . ?
C00B C00C H00C 118.8 . . ?
C00B C00C C00G 122.36(15) . . ?
C00G C00C H00C 118.8 . . ?
C007 C00D C018 122.60(14) . . ?
C00Q C00D C007 117.72(15) . . ?
C00Q C00D C018 119.67(15) . . ?
C00K C00E N004 118.98(14) . . ?
C00K C00E C013 122.73(15) . . ?
C013 C00E N004 118.29(15) . . ?
C009 C00F C011 122.33(15) . . ?
C009 C00F C016 117.50(17) . . ?
C016 C00F C011 120.07(17) . . ?
C00C C00G C00I 119.30(14) . . ?
C00C C00G C00T 121.58(14) . . ?
C00I C00G C00T 119.12(13) . . ?
C00A C00H H00H 107.3 . . ?
C00A C00H C00Z 113.49(13) . . ?
C00A C00H C015 110.80(13) . . ?
C00Z C00H H00H 107.3 . . ?
C015 C00H H00H 107.3 . . ?
C015 C00H C00Z 110.40(14) . . ?
C00A C00I C00G 118.87(13) . . ?
C00A C00I B3 120.01(13) . . ?
C00G C00I B3 121.09(13) . . ?
N003 C00J H00J 125.5 . . ?
C00R C00J N003 109.05(14) . . ?
C00R C00J H00J 125.5 . . ?
C00E C00K C010 121.69(15) . . ?
C00E C00K C014 117.45(16) . . ?
C014 C00K C010 120.74(16) . . ?
C007 C00L C01D 122.02(14) . . ?
C00S C00L C007 117.40(15) . . ?
C00S C00L C01D 120.57(15) . . ?
C00U C00M N006 119.31(14) . . ?
C00Y C00M N006 118.32(15) . . ?
C00Y C00M C00U 122.36(15) . . ?
C00Q C00N H00N 120.0 . . ?
C00Q C00N C00S 120.05(16) . . ?
C00S C00N H00N 120.0 . . ?
C00P C00O H00O 119.9 . . ?
C00P C00O C00W 120.29(16) . . ?
C00W C00O H00O 119.9 . . ?
C00O C00P H00P 119.4 . . ?
C00O C00P C00Y 121.15(16) . . ?
C00Y C00P H00P 119.4 . . ?
C00D C00Q H00Q 119.4 . . ?
C00N C00Q C00D 121.26(16) . . ?
C00N C00Q H00Q 119.4 . . ?
N005 C00R H00R 125.2 . . ?
C00J C00R N005 109.60(14) . . ?
C00J C00R H00R 125.2 . . ?
C00L C00S H00S 119.3 . . ?
C00N C00S C00L 121.38(16) . . ?
C00N C00S H00S 119.3 . . ?
C00G C00T H00T 107.1 . . ?
C00G C00T C017 113.95(14) . . ?
C017 C00T H00T 107.1 . . ?
C01J C00T C00G 111.32(14) . . ?
C01J C00T H00T 107.1 . . ?
C01J C00T C017 109.81(15) . . ?
C00M C00U C01G 122.09(15) . . ?
C00W C00U C00M 117.25(16) . . ?
C00W C00U C01G 120.65(16) . . ?
N004 C00V H00V 125.5 . . ?
C019 C00V N004 108.99(14) . . ?
C019 C00V H00V 125.5 . . ?
C00O C00W C00U 121.40(17) . . ?
C00O C00W H00W 119.3 . . ?
C00U C00W H00W 119.3 . . ?
C009 C00X C01F 122.21(17) . . ?
C01K C00X C009 117.37(18) . . ?
C01K C00X C01F 120.40(18) . . ?
C00M C00Y C00P 117.55(16) . . ?
C00M C00Y C01A 121.74(15) . . ?
C00P C00Y C01A 120.63(15) . . ?
C00H C00Z H00A 109.5 . . ?
C00H C00Z H00B 109.5 . . ?
C00H C00Z H00D 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00D 109.5 . . ?
H00B C00Z H00D 109.5 . . ?
C00K C010 H010 107.6 . . ?
C00K C010 C01M 113.27(16) . . ?
C00K C010 C01S 109.54(16) . . ?
C01M C010 H010 107.6 . . ?
C01M C010 C01S 110.90(17) . . ?
C01S C010 H010 107.6 . . ?
C00F C011 H011 107.5 . . ?
C00F C011 C01Q 109.04(15) . . ?
C01Q C011 H011 107.5 . . ?
C01T C011 C00F 113.47(16) . . ?
C01T C011 H011 107.5 . . ?
C01T C011 C01Q 111.57(17) . . ?
C00B C012 H012 107.2 . . ?
C00B C012 C020 113.95(16) . . ?
C00B C012 C022 109.79(16) . . ?
C020 C012 H012 107.2 . . ?
C022 C012 H012 107.2 . . ?
C022 C012 C020 111.19(19) . . ?
C00E C013 C01C 121.25(16) . . ?
C01B C013 C00E 117.26(17) . . ?
C01B C013 C01C 121.49(16) . . ?
C00K C014 H014 119.5 . . ?
C01E C014 C00K 120.91(18) . . ?
C01E C014 H014 119.5 . . ?
C00H C015 H01A 109.5 . . ?
C00H C015 H01B 109.5 . . ?
C00H C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00F C016 H016 119.4 . . ?
C01H C016 C00F 121.2(2) . . ?
C01H C016 H016 119.4 . . ?
C00T C017 H01D 109.5 . . ?
C00T C017 H01E 109.5 . . ?
C00T C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00D C018 H018 107.9 . . ?
C00D C018 C01O 110.68(15) . . ?
C00D C018 C01Z 111.54(16) . . ?
C01O C018 H018 107.9 . . ?
C01Z C018 H018 107.9 . . ?
C01Z C018 C01O 110.73(17) . . ?
N006 C019 H019 125.3 . . ?
C00V C019 N006 109.38(15) . . ?
C00V C019 H019 125.3 . . ?
C00Y C01A H01G 107.6 . . ?
C00Y C01A C01X 109.58(15) . . ?
C00Y C01A C023 113.13(17) . . ?
C01X C01A H01G 107.6 . . ?
C023 C01A H01G 107.6 . . ?
C023 C01A C01X 111.01(17) . . ?
C013 C01B H01H 119.4 . . ?
C01E C01B C013 121.20(17) . . ?
C01E C01B H01H 119.4 . . ?
C013 C01C H01I 107.5 . . ?
C013 C01C C01V 113.05(17) . . ?
C013 C01C C01Y 110.96(17) . . ?
C01V C01C H01I 107.5 . . ?
C01Y C01C H01I 107.5 . . ?
C01Y C01C C01V 110.21(17) . . ?
C00L C01D H01J 107.9 . . ?
C00L C01D C01N 112.37(16) . . ?
C00L C01D C01U 110.14(15) . . ?
C01N C01D H01J 107.9 . . ?
C01U C01D H01J 107.9 . . ?
C01U C01D C01N 110.45(15) . . ?
C014 C01E C01B 120.44(18) . . ?
C014 C01E H01K 119.8 . . ?
C01B C01E H01K 119.8 . . ?
C00X C01F H01L 107.6 . . ?
C00X C01F C01R 110.87(19) . . ?
C00X C01F C024 112.21(19) . . ?
C01R C01F H01L 107.6 . . ?
C01R C01F C024 110.70(17) . . ?
C024 C01F H01L 107.6 . . ?
C00U C01G H01M 108.0 . . ?
C00U C01G C01W 112.49(16) . . ?
C00U C01G C021 110.60(16) . . ?
C01W C01G H01M 108.0 . . ?
C01W C01G C021 109.49(17) . . ?
C021 C01G H01M 108.0 . . ?
C016 C01H H01N 119.9 . . ?
C01K C01H C016 120.28(19) . . ?
C01K C01H H01N 119.9 . . ?
N003 B5 Si2 129.37(12) . . ?
N005 B5 Si2 125.06(12) . . ?
N005 B5 N003 105.01(13) . . ?
C00T C01J H01O 109.5 . . ?
C00T C01J H01P 109.5 . . ?
C00T C01J H01Q 109.5 . . ?
H01O C01J H01P 109.5 . . ?
H01O C01J H01Q 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
C00X C01K H01R 119.4 . . ?
C01H C01K C00X 121.24(19) . . ?
C01H C01K H01R 119.4 . . ?
Si1 B3 Si2 67.70(6) . . ?
C00I B3 Si2 147.97(12) . . ?
C00I B3 Si1 144.27(12) . . ?
C010 C01M H01S 109.5 . . ?
C010 C01M H01T 109.5 . . ?
C010 C01M H01U 109.5 . . ?
H01S C01M H01T 109.5 . . ?
H01S C01M H01U 109.5 . . ?
H01T C01M H01U 109.5 . . ?
C01D C01N H01V 109.5 . . ?
C01D C01N H01W 109.5 . . ?
C01D C01N H01X 109.5 . . ?
H01V C01N H01W 109.5 . . ?
H01V C01N H01X 109.5 . . ?
H01W C01N H01X 109.5 . . ?
C018 C01O H01Y 109.5 . . ?
C018 C01O H 109.5 . . ?
C018 C01O HA 109.5 . . ?
H01Y C01O H 109.5 . . ?
H01Y C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
N004 B4 Si1 127.72(12) . . ?
N006 B4 Si1 127.12(12) . . ?
N006 B4 N004 104.76(13) . . ?
C011 C01Q H01Z 109.5 . . ?
C011 C01Q HB 109.5 . . ?
C011 C01Q HC 109.5 . . ?
H01Z C01Q HB 109.5 . . ?
H01Z C01Q HC 109.5 . . ?
HB C01Q HC 109.5 . . ?
C01F C01R H01 109.5 . . ?
C01F C01R HD 109.5 . . ?
C01F C01R HE 109.5 . . ?
H01 C01R HD 109.5 . . ?
H01 C01R HE 109.5 . . ?
HD C01R HE 109.5 . . ?
C010 C01S H1 109.5 . . ?
C010 C01S HF 109.5 . . ?
C010 C01S HG 109.5 . . ?
H1 C01S HF 109.5 . . ?
H1 C01S HG 109.5 . . ?
HF C01S HG 109.5 . . ?
C011 C01T H2 109.5 . . ?
C011 C01T HH 109.5 . . ?
C011 C01T HI 109.5 . . ?
H2 C01T HH 109.5 . . ?
H2 C01T HI 109.5 . . ?
HH C01T HI 109.5 . . ?
C01D C01U H3 109.5 . . ?
C01D C01U HJ 109.5 . . ?
C01D C01U HK 109.5 . . ?
H3 C01U HJ 109.5 . . ?
H3 C01U HK 109.5 . . ?
HJ C01U HK 109.5 . . ?
C01C C01V H4 109.5 . . ?
C01C C01V HL 109.5 . . ?
C01C C01V HM 109.5 . . ?
H4 C01V HL 109.5 . . ?
H4 C01V HM 109.5 . . ?
HL C01V HM 109.5 . . ?
C01G C01W H5 109.5 . . ?
C01G C01W HN 109.5 . . ?
C01G C01W HO 109.5 . . ?
H5 C01W HN 109.5 . . ?
H5 C01W HO 109.5 . . ?
HN C01W HO 109.5 . . ?
C01A C01X H6 109.5 . . ?
C01A C01X HP 109.5 . . ?
C01A C01X HQ 109.5 . . ?
H6 C01X HP 109.5 . . ?
H6 C01X HQ 109.5 . . ?
HP C01X HQ 109.5 . . ?
C01C C01Y H7 109.5 . . ?
C01C C01Y HR 109.5 . . ?
C01C C01Y HS 109.5 . . ?
H7 C01Y HR 109.5 . . ?
H7 C01Y HS 109.5 . . ?
HR C01Y HS 109.5 . . ?
C018 C01Z H8 109.5 . . ?
C018 C01Z HT 109.5 . . ?
C018 C01Z HU 109.5 . . ?
H8 C01Z HT 109.5 . . ?
H8 C01Z HU 109.5 . . ?
HT C01Z HU 109.5 . . ?
C012 C020 H02A 109.5 . . ?
C012 C020 H02B 109.5 . . ?
C012 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01G C021 H02D 109.5 . . ?
C01G C021 H02E 109.5 . . ?
C01G C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C012 C022 H02G 109.5 . . ?
C012 C022 H02H 109.5 . . ?
C012 C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01A C023 H02J 109.5 . . ?
C01A C023 H02K 109.5 . . ?
C01A C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01F C024 H02M 109.5 . . ?
C01F C024 H02N 109.5 . . ?
C01F C024 H02O 109.5 . . ?
H02M C024 H02N 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 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
N003 C009 C00F C011 -5.7(2) . . . . ?
N003 C009 C00F C016 178.07(14) . . . . ?
N003 C009 C00X C01F -0.2(2) . . . . ?
N003 C009 C00X C01K -178.63(15) . . . . ?
N003 C00J C00R N005 0.58(19) . . . . ?
N004 C00E C00K C010 -2.4(2) . . . . ?
N004 C00E C00K C014 -178.56(14) . . . . ?
N004 C00E C013 C01B 178.69(14) . . . . ?
N004 C00E C013 C01C -2.1(2) . . . . ?
N004 C00V C019 N006 0.2(2) . . . . ?
N005 C007 C00D C00Q -176.91(14) . . . . ?
N005 C007 C00D C018 4.3(2) . . . . ?
N005 C007 C00L C00S 176.57(14) . . . . ?
N005 C007 C00L C01D -2.5(2) . . . . ?
N006 C00M C00U C00W 177.44(14) . . . . ?
N006 C00M C00U C01G -1.5(2) . . . . ?
N006 C00M C00Y C00P -177.78(14) . . . . ?
N006 C00M C00Y C01A 5.4(2) . . . . ?
C007 N005 C00R C00J -169.96(14) . . . . ?
C007 N005 B5 Si2 -19.4(2) . . . . ?
C007 N005 B5 N003 168.58(14) . . . . ?
C007 C00D C00Q C00N -0.3(3) . . . . ?
C007 C00D C018 C01O 115.20(19) . . . . ?
C007 C00D C018 C01Z -121.03(18) . . . . ?
C007 C00L C00S C00N 1.0(2) . . . . ?
C007 C00L C01D C01N -140.37(17) . . . . ?
C007 C00L C01D C01U 96.03(19) . . . . ?
C008 C00A C00H C00Z -38.7(2) . . . . ?
C008 C00A C00H C015 86.14(18) . . . . ?
C008 C00A C00I C00G 2.8(2) . . . . ?
C008 C00A C00I B3 -175.09(14) . . . . ?
C008 C00B C00C C00G 2.1(2) . . . . ?
C008 C00B C012 C020 37.9(2) . . . . ?
C008 C00B C012 C022 -87.6(2) . . . . ?
C009 N003 C00J C00R 174.09(15) . . . . ?
C009 N003 B5 Si2 14.5(2) . . . . ?
C009 N003 B5 N005 -173.90(14) . . . . ?
C009 C00F C011 C01Q -101.2(2) . . . . ?
C009 C00F C011 C01T 133.81(18) . . . . ?
C009 C00F C016 C01H 1.0(3) . . . . ?
C009 C00X C01F C01R -103.0(2) . . . . ?
C009 C00X C01F C024 132.64(19) . . . . ?
C009 C00X C01K C01H 0.1(3) . . . . ?
C00A C008 C00B C00C -0.3(2) . . . . ?
C00A C008 C00B C012 174.79(16) . . . . ?
C00A C00I B3 Si2 -79.6(3) . . . . ?
C00A C00I B3 Si1 95.8(2) . . . . ?
C00B C008 C00A C00H -179.08(15) . . . . ?
C00B C008 C00A C00I -2.1(2) . . . . ?
C00B C00C C00G C00I -1.4(2) . . . . ?
C00B C00C C00G C00T 178.79(15) . . . . ?
C00C C00B C012 C020 -147.13(18) . . . . ?
C00C C00B C012 C022 87.4(2) . . . . ?
C00C C00G C00I C00A -1.1(2) . . . . ?
C00C C00G C00I B3 176.77(14) . . . . ?
C00C C00G C00T C017 -23.6(2) . . . . ?
C00C C00G C00T C01J 101.26(18) . . . . ?
C00D C007 C00L C00S -2.9(2) . . . . ?
C00D C007 C00L C01D 178.06(16) . . . . ?
C00E N004 C00V C019 177.43(15) . . . . ?
C00E N004 B4 Si1 9.6(3) . . . . ?
C00E N004 B4 N006 -177.31(15) . . . . ?
C00E C00K C010 C01M 142.67(17) . . . . ?
C00E C00K C010 C01S -93.0(2) . . . . ?
C00E C00K C014 C01E -0.6(3) . . . . ?
C00E C013 C01B C01E 0.3(3) . . . . ?
C00E C013 C01C C01V 143.36(18) . . . . ?
C00E C013 C01C C01Y -92.2(2) . . . . ?
C00F C009 C00X C01F 179.77(16) . . . . ?
C00F C009 C00X C01K 1.3(2) . . . . ?
C00F C016 C01H C01K 0.3(3) . . . . ?
C00G C00I B3 Si2 102.6(2) . . . . ?
C00G C00I B3 Si1 -82.0(2) . . . . ?
C00H C00A C00I C00G 179.76(13) . . . . ?
C00H C00A C00I B3 1.9(2) . . . . ?
C00I C00A C00H C00Z 144.32(15) . . . . ?
C00I C00A C00H C015 -90.81(17) . . . . ?
C00I C00G C00T C017 156.58(15) . . . . ?
C00I C00G C00T C01J -78.58(18) . . . . ?
C00J N003 C009 C00F 99.57(18) . . . . ?
C00J N003 C009 C00X -80.50(19) . . . . ?
C00J N003 B5 Si2 -171.42(12) . . . . ?
C00J N003 B5 N005 0.18(16) . . . . ?
C00K C00E C013 C01B -0.9(2) . . . . ?
C00K C00E C013 C01C 178.40(16) . . . . ?
C00K C014 C01E C01B 0.1(3) . . . . ?
C00L C007 C00D C00Q 2.5(2) . . . . ?
C00L C007 C00D C018 -176.28(15) . . . . ?
C00M N006 C019 C00V -175.65(16) . . . . ?
C00M N006 B4 Si1 -11.8(3) . . . . ?
C00M N006 B4 N004 174.99(15) . . . . ?
C00M C00U C00W C00O 0.6(3) . . . . ?
C00M C00U C01G C01W -137.27(18) . . . . ?
C00M C00U C01G C021 99.9(2) . . . . ?
C00M C00Y C01A C01X 100.67(19) . . . . ?
C00M C00Y C01A C023 -134.88(18) . . . . ?
C00O C00P C00Y C00M 0.1(3) . . . . ?
C00O C00P C00Y C01A 176.91(16) . . . . ?
C00P C00O C00W C00U 0.3(3) . . . . ?
C00P C00Y C01A C01X -76.0(2) . . . . ?
C00P C00Y C01A C023 48.4(2) . . . . ?
C00Q C00D C018 C01O -63.6(2) . . . . ?
C00Q C00D C018 C01Z 60.2(2) . . . . ?
C00Q C00N C00S C00L 1.1(3) . . . . ?
C00R N005 C007 C00D 87.23(18) . . . . ?
C00R N005 C007 C00L -92.23(18) . . . . ?
C00R N005 B5 Si2 172.23(12) . . . . ?
C00R N005 B5 N003 0.16(16) . . . . ?
C00S C00L C01D C01N 40.6(2) . . . . ?
C00S C00L C01D C01U -83.0(2) . . . . ?
C00S C00N C00Q C00D -1.5(3) . . . . ?
C00T C00G C00I C00A 178.76(14) . . . . ?
C00T C00G C00I B3 -3.4(2) . . . . ?
C00U C00M C00Y C00P 0.8(2) . . . . ?
C00U C00M C00Y C01A -175.99(15) . . . . ?
C00V N004 C00E C00K 99.11(19) . . . . ?
C00V N004 C00E C013 -80.45(19) . . . . ?
C00V N004 B4 Si1 -173.20(13) . . . . ?
C00V N004 B4 N006 -0.09(18) . . . . ?
C00W C00O C00P C00Y -0.6(3) . . . . ?
C00W C00U C01G C01W 43.8(2) . . . . ?
C00W C00U C01G C021 -79.0(2) . . . . ?
C00X C009 C00F C011 174.36(15) . . . . ?
C00X C009 C00F C016 -1.9(2) . . . . ?
C00Y C00M C00U C00W -1.1(2) . . . . ?
C00Y C00M C00U C01G 179.92(15) . . . . ?
C010 C00K C014 C01E -176.74(18) . . . . ?
C011 C00F C016 C01H -175.26(17) . . . . ?
C012 C00B C00C C00G -173.17(15) . . . . ?
C013 C00E C00K C010 177.11(15) . . . . ?
C013 C00E C00K C014 1.0(2) . . . . ?
C013 C01B C01E C014 0.1(3) . . . . ?
C014 C00K C010 C01M -41.3(2) . . . . ?
C014 C00K C010 C01S 83.1(2) . . . . ?
C016 C00F C011 C01Q 75.0(2) . . . . ?
C016 C00F C011 C01T -50.1(2) . . . . ?
C016 C01H C01K C00X -0.9(3) . . . . ?
C018 C00D C00Q C00N 178.54(16) . . . . ?
C019 N006 C00M C00U -92.5(2) . . . . ?
C019 N006 C00M C00Y 86.10(19) . . . . ?
C019 N006 B4 Si1 173.38(13) . . . . ?
C019 N006 B4 N004 0.21(18) . . . . ?
C01B C013 C01C C01V -37.4(2) . . . . ?
C01B C013 C01C C01Y 87.0(2) . . . . ?
C01C C013 C01B C01E -178.94(18) . . . . ?
C01D C00L C00S C00N -179.92(16) . . . . ?
C01F C00X C01K C01H -178.38(18) . . . . ?
C01G C00U C00W C00O 179.56(16) . . . . ?
B5 N003 C009 C00F -87.1(2) . . . . ?
B5 N003 C009 C00X 92.8(2) . . . . ?
B5 N003 C00J C00R -0.47(18) . . . . ?
B5 N005 C007 C00D -79.8(2) . . . . ?
B5 N005 C007 C00L 100.71(19) . . . . ?
B5 N005 C00R C00J -0.46(19) . . . . ?
C01K C00X C01F C01R 75.4(2) . . . . ?
C01K C00X C01F C024 -48.9(3) . . . . ?
B4 N004 C00E C00K -84.0(2) . . . . ?
B4 N004 C00E C013 96.5(2) . . . . ?
B4 N004 C00V C019 -0.1(2) . . . . ?
B4 N006 C00M C00U 93.3(2) . . . . ?
B4 N006 C00M C00Y -88.1(2) . . . . ?
B4 N006 C019 C00V -0.3(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 393 106 ' '
2 0.500 0.500 0.500 393 106 ' '

_platon_squeeze_void_probe_radius 1.20
_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_r20210508a
_database_code_depnum_ccdc_archive 'CCDC 2088665'
loop_
_audit_author_name
_audit_author_address
'Miao Tian'
;Nankai university
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C61 H83 B3 N4 Si2)'
_chemical_formula_sum            'C122.08 H165.06 B6 N8 Si4'
_chemical_formula_weight         1921.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.3657(5)
_cell_length_b                   17.4514(5)
_cell_length_c                   39.6637(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12020.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31194
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      29.4180
_cell_measurement_theta_min      1.6930
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4158
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            89515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.150
_diffrn_reflns_theta_max         24.150
_diffrn_reflns_theta_min         1.932
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  35.00   1.00    1.00    --  -25.00  45.00  90.00  150
  3  ω   -115.00   5.00   1.00    1.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0279368000
_diffrn_orient_matrix_UB_12      -0.0264316000
_diffrn_orient_matrix_UB_13      -0.0059588000
_diffrn_orient_matrix_UB_21      -0.0273798000
_diffrn_orient_matrix_UB_22      0.0300110000
_diffrn_orient_matrix_UB_23      -0.0011564000
_diffrn_orient_matrix_UB_31      0.0117440000
_diffrn_orient_matrix_UB_32      0.0072168000
_diffrn_orient_matrix_UB_33      -0.0168263000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.837
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13324
_reflns_number_total             19193
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 4093 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         19193
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1348
_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. Restrained distances
 C59-C60 = C59-C61 = C59-C60A = C59-C61A
 1.54 with sigma of 0.01
 C60-C61 = C60A-C61A
 2.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C45) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C60A)
\\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H59A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33), C44(H44), C47(H47), C56(H56),
 C59(H59), C59(H59A), C79(H79), C82(H82), C91(H91), C94(H94), C105(H105),
 C108(H108), C117(H117), C120(H120)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C26(H26),
 C27(H27), C28(H28), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C52(H52),
  C53(H53), C54(H54), C64(H64), C66(H66), C71(H71), C72(H72), C75(H75),
 C76(H76), C77(H77), C87(H87), C88(H88), C89(H89), C97(H97), C98(H98),
 C101(H101), C102(H102), C103(H103), C113(H113), C114(H114), C115(H115)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C), C93(H93A,
 H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C106(H10A,H10B,H10C),
 C107(H10D,H10E,H10F), C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C118(H11D,
 H11E,H11F), C119(H11G,H11H,H11I), C121(H12A,H12B,H12C), C122(H12D,H12E,H12F)
;
_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
Si3 Si 0.74552(9) 0.00305(10) 0.76691(4) 0.0313(4) Uani 1 1 d . . . . .
Si4 Si 0.78008(9) 0.00252(9) 0.71559(4) 0.0300(4) Uani 1 1 d . . . . .
N1 N 0.6003(2) -0.0108(2) 0.81239(11) 0.0260(11) Uani 1 1 d . . . . .
N2 N 0.6868(2) 0.0763(2) 0.83046(11) 0.0257(11) Uani 1 1 d . . . . .
N3 N 0.7049(3) -0.0161(2) 0.64464(11) 0.0254(11) Uani 1 1 d . . . . .
N4 N 0.8299(3) 0.0206(2) 0.64359(11) 0.0248(11) Uani 1 1 d . . . . .
C62 C 0.9362(3) -0.0193(4) 0.76243(15) 0.0385(16) Uani 1 1 d . . . . .
C2 C 0.9868(4) 0.0431(4) 0.76160(16) 0.0439(18) Uani 1 1 d . . . . .
C3 C 1.0649(4) 0.0324(5) 0.76775(17) 0.058(2) Uani 1 1 d . . . . .
H3 H 1.098844 0.075089 0.766823 0.069 Uiso 1 1 calc R U . . .
C4 C 1.0938(4) -0.0390(6) 0.77517(18) 0.063(2) Uani 1 1 d . . . . .
C5 C 1.0441(4) -0.0997(5) 0.77693(18) 0.063(2) Uani 1 1 d . . . . .
H5 H 1.063732 -0.148731 0.782713 0.076 Uiso 1 1 calc R U . . .
C6 C 0.9651(4) -0.0919(4) 0.77049(16) 0.0488(19) Uani 1 1 d . . . . .
C7 C 0.9569(4) 0.1220(4) 0.75431(18) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.933626 0.122905 0.731794 0.087 Uiso 1 1 calc R U . . .
H7B H 0.999415 0.158829 0.755212 0.087 Uiso 1 1 calc R U . . .
H7C H 0.917973 0.135815 0.771147 0.087 Uiso 1 1 calc R U . . .
C8 C 1.1796(4) -0.0502(5) 0.7809(2) 0.098(3) Uani 1 1 d . . . . .
H8A H 1.205521 -0.057117 0.759184 0.147 Uiso 1 1 calc R U . . .
H8B H 1.187909 -0.095713 0.794963 0.147 Uiso 1 1 calc R U . . .
H8C H 1.200759 -0.005101 0.792347 0.147 Uiso 1 1 calc R U . . .
C9 C 0.9136(4) -0.1607(4) 0.77197(19) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.870279 -0.150290 0.787145 0.104 Uiso 1 1 calc R U . . .
H9B H 0.942779 -0.204773 0.780383 0.104 Uiso 1 1 calc R U . . .
H9C H 0.893950 -0.172039 0.749344 0.104 Uiso 1 1 calc R U . . .
C10 C 0.5737(3) 0.0222(3) 0.84221(13) 0.0284(14) Uani 1 1 d . . . . .
H10 H 0.526738 0.009887 0.853212 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6252(3) 0.0742(3) 0.85286(14) 0.0293(15) Uani 1 1 d . . . . .
H11 H 0.620429 0.104720 0.872584 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5573(3) -0.0699(3) 0.79589(14) 0.0291(15) Uani 1 1 d . . . . .
C13 C 0.4949(3) -0.0490(3) 0.77587(15) 0.0325(15) Uani 1 1 d . . . . .
C14 C 0.4517(4) -0.1068(4) 0.76133(16) 0.0424(17) Uani 1 1 d . . . . .
H14 H 0.408886 -0.094293 0.747479 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4709(4) -0.1830(4) 0.76690(16) 0.0470(18) Uani 1 1 d . . . . .
H15 H 0.440716 -0.222357 0.756937 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5326(4) -0.2020(4) 0.78656(16) 0.0417(17) Uani 1 1 d . . . . .
H16 H 0.544802 -0.254474 0.789930 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5774(3) -0.1466(3) 0.80158(15) 0.0330(15) Uani 1 1 d . . . . .
C18 C 0.4766(4) 0.0351(4) 0.76965(17) 0.0422(17) Uani 1 1 d . . . . .
H18 H 0.490708 0.063855 0.790554 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3915(4) 0.0499(4) 0.76295(19) 0.069(2) Uani 1 1 d . . . . .
H19A H 0.382313 0.105197 0.761760 0.103 Uiso 1 1 calc R U . . .
H19B H 0.360736 0.027828 0.781250 0.103 Uiso 1 1 calc R U . . .
H19C H 0.376752 0.026055 0.741524 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5254(4) 0.0665(4) 0.74120(17) 0.053(2) Uani 1 1 d . . . . .
H20A H 0.510960 0.041423 0.720021 0.079 Uiso 1 1 calc R U . . .
H20B H 0.579865 0.056684 0.745958 0.079 Uiso 1 1 calc R U . . .
H20C H 0.516924 0.121881 0.739202 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6443(4) -0.1681(4) 0.82383(16) 0.0408(17) Uani 1 1 d . . . . .
H21 H 0.680056 -0.123176 0.824269 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6173(5) -0.1811(5) 0.85966(17) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.590564 -0.135221 0.867797 0.119 Uiso 1 1 calc R U . . .
H22B H 0.661744 -0.191657 0.874131 0.119 Uiso 1 1 calc R U . . .
H22C H 0.581929 -0.224889 0.860239 0.119 Uiso 1 1 calc R U . . .
C23 C 0.6903(5) -0.2363(4) 0.8114(2) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.658825 -0.282696 0.813089 0.124 Uiso 1 1 calc R U . . .
H23B H 0.736629 -0.242170 0.825321 0.124 Uiso 1 1 calc R U . . .
H23C H 0.705287 -0.227990 0.787895 0.124 Uiso 1 1 calc R U . . .
C24 C 0.7559(3) 0.1180(3) 0.83790(13) 0.0238(13) Uani 1 1 d . . . . .
C25 C 0.7674(3) 0.1894(3) 0.82295(14) 0.0280(14) Uani 1 1 d . . . . .
C26 C 0.8334(4) 0.2288(3) 0.83162(16) 0.0379(16) Uani 1 1 d . . . . .
H26 H 0.842736 0.277600 0.821836 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8861(4) 0.1992(4) 0.85412(17) 0.0437(18) Uani 1 1 d . . . . .
H27 H 0.930521 0.227823 0.860161 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8736(3) 0.1272(3) 0.86783(16) 0.0386(17) Uani 1 1 d . . . . .
H28 H 0.910712 0.105920 0.882704 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8078(3) 0.0859(3) 0.86022(15) 0.0302(15) Uani 1 1 d . . . . .
C30 C 0.7100(4) 0.2235(3) 0.79840(15) 0.0349(15) Uani 1 1 d . . . . .
H30 H 0.677177 0.180926 0.789518 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6579(4) 0.2797(5) 0.81674(18) 0.081(3) Uani 1 1 d . . . . .
H31A H 0.629004 0.252662 0.834306 0.121 Uiso 1 1 calc R U . . .
H31B H 0.621848 0.302779 0.800663 0.121 Uiso 1 1 calc R U . . .
H31C H 0.689283 0.320059 0.827091 0.121 Uiso 1 1 calc R U . . .
C32 C 0.7489(4) 0.2619(5) 0.76875(18) 0.081(3) Uani 1 1 d . . . . .
H32A H 0.775675 0.308096 0.776479 0.121 Uiso 1 1 calc R U . . .
H32B H 0.710047 0.276008 0.751924 0.121 Uiso 1 1 calc R U . . .
H32C H 0.786093 0.226506 0.758634 0.121 Uiso 1 1 calc R U . . .
C33 C 0.7964(4) 0.0067(3) 0.87449(14) 0.0379(16) Uani 1 1 d . . . . .
H33 H 0.740249 -0.005518 0.872886 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8190(4) 0.0005(4) 0.91141(15) 0.055(2) Uani 1 1 d . . . . .
H34A H 0.875015 0.005642 0.913543 0.082 Uiso 1 1 calc R U . . .
H34B H 0.802960 -0.049469 0.920230 0.082 Uiso 1 1 calc R U . . .
H34C H 0.793717 0.041312 0.924251 0.082 Uiso 1 1 calc R U . . .
C35 C 0.8393(4) -0.0521(3) 0.85317(16) 0.0469(18) Uani 1 1 d . . . . .
H35A H 0.822109 -0.048421 0.829696 0.070 Uiso 1 1 calc R U . . .
H35B H 0.828697 -0.103722 0.861752 0.070 Uiso 1 1 calc R U . . .
H35C H 0.894782 -0.042064 0.854348 0.070 Uiso 1 1 calc R U . . .
C36 C 0.7304(3) -0.0111(3) 0.61138(14) 0.0312(15) Uani 1 1 d . . . . .
H36 H 0.699926 -0.021361 0.592028 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8043(3) 0.0104(3) 0.61083(14) 0.0330(15) Uani 1 1 d . . . . .
H37 H 0.834508 0.017581 0.591101 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6259(3) -0.0304(3) 0.65251(14) 0.0270(14) Uani 1 1 d . . . . .
C39 C 0.6054(3) -0.0994(3) 0.66782(14) 0.0283(14) Uani 1 1 d . . . . .
C40 C 0.5277(4) -0.1126(3) 0.67363(15) 0.0353(16) Uani 1 1 d . . . . .
H40 H 0.512206 -0.158323 0.684696 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4732(3) -0.0608(3) 0.66366(15) 0.0367(16) Uani 1 1 d . . . . .
H41 H 0.420205 -0.072076 0.666792 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4946(3) 0.0076(3) 0.64913(14) 0.0351(15) Uani 1 1 d . . . . .
H42 H 0.456091 0.043545 0.642785 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5719(3) 0.0249(3) 0.64361(14) 0.0301(15) Uani 1 1 d . . . . .
C44 C 0.6656(4) -0.1589(3) 0.67738(15) 0.0352(16) Uani 1 1 d . . . . .
H44 H 0.713058 -0.129942 0.683797 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6865(5) -0.2074(5) 0.6476(2) 0.109(4) Uani 1 1 d . U . . .
H45A H 0.644793 -0.243655 0.642983 0.164 Uiso 1 1 calc R U . . .
H45B H 0.733973 -0.235711 0.652531 0.164 Uiso 1 1 calc R U . . .
H45C H 0.694611 -0.174536 0.627905 0.164 Uiso 1 1 calc R U . . .
C46 C 0.6441(5) -0.2063(5) 0.7071(2) 0.099(4) Uani 1 1 d . . . . .
H46A H 0.627336 -0.172743 0.725528 0.149 Uiso 1 1 calc R U . . .
H46B H 0.688811 -0.236244 0.714443 0.149 Uiso 1 1 calc R U . . .
H46C H 0.602076 -0.241029 0.700974 0.149 Uiso 1 1 calc R U . . .
C47 C 0.5940(4) 0.1030(3) 0.63013(16) 0.0390(17) Uani 1 1 d . . . . .
H47 H 0.650840 0.102577 0.626093 0.047 Uiso 1 1 calc R U . . .
C48 C 0.5778(6) 0.1638(4) 0.6559(2) 0.092(3) Uani 1 1 d . . . . .
H48A H 0.522570 0.164650 0.660925 0.138 Uiso 1 1 calc R U . . .
H48B H 0.593562 0.213830 0.647010 0.138 Uiso 1 1 calc R U . . .
H48C H 0.606700 0.152697 0.676530 0.138 Uiso 1 1 calc R U . . .
C49 C 0.5552(5) 0.1207(4) 0.5967(2) 0.089(3) Uani 1 1 d . . . . .
H49A H 0.565546 0.079085 0.580753 0.133 Uiso 1 1 calc R U . . .
H49B H 0.575549 0.168867 0.587703 0.133 Uiso 1 1 calc R U . . .
H49C H 0.499552 0.125431 0.600177 0.133 Uiso 1 1 calc R U . . .
C50 C 0.9040(3) 0.0521(3) 0.65145(13) 0.0275(14) Uani 1 1 d . . . . .
C51 C 0.9657(3) 0.0034(4) 0.65783(15) 0.0372(15) Uani 1 1 d . . . . .
C52 C 1.0356(4) 0.0362(4) 0.66478(17) 0.054(2) Uani 1 1 d . . . . .
H52 H 1.078640 0.003995 0.669001 0.065 Uiso 1 1 calc R U . . .
C53 C 1.0455(4) 0.1143(5) 0.66585(18) 0.056(2) Uani 1 1 d . . . . .
H53 H 1.094808 0.135519 0.670329 0.068 Uiso 1 1 calc R U . . .
C54 C 0.9835(4) 0.1613(4) 0.66040(16) 0.0483(19) Uani 1 1 d . . . . .
H54 H 0.990092 0.215259 0.661702 0.058 Uiso 1 1 calc R U . . .
C55 C 0.9114(4) 0.1317(3) 0.65302(15) 0.0343(16) Uani 1 1 d . . . . .
C56 C 0.9550(4) -0.0825(4) 0.65694(18) 0.052(2) Uani 1 1 d . . . . .
H56 H 0.900522 -0.093814 0.663416 0.062 Uiso 1 1 calc R U . . .
C57 C 1.0076(5) -0.1231(4) 0.68202(18) 0.075(3) Uani 1 1 d . . . . .
H57A H 1.060814 -0.121400 0.673809 0.113 Uiso 1 1 calc R U . . .
H57B H 0.991353 -0.176646 0.684402 0.113 Uiso 1 1 calc R U . . .
H57C H 1.004483 -0.097512 0.703962 0.113 Uiso 1 1 calc R U . . .
C58 C 0.9682(5) -0.1141(4) 0.62161(19) 0.070(2) Uani 1 1 d . . . . .
H58A H 0.933478 -0.088443 0.605733 0.105 Uiso 1 1 calc R U . . .
H58B H 0.957864 -0.169300 0.621490 0.105 Uiso 1 1 calc R U . . .
H58C H 1.021693 -0.104876 0.614895 0.105 Uiso 1 1 calc R U . . .
C59 C 0.8425(4) 0.1834(3) 0.64795(17) 0.050(2) Uani 1 1 d D . . . .
H59 H 0.796139 0.150555 0.651765 0.060 Uiso 0.49(3) 1 calc R U P A 1
H59A H 0.801445 0.152873 0.636470 0.060 Uiso 0.51(3) 1 calc R U P A 2
C60 C 0.8398(15) 0.2460(11) 0.6755(4) 0.051(6) Uani 0.49(3) 1 d D U P A 1
H60A H 0.860034 0.225247 0.696676 0.077 Uiso 0.49(3) 1 calc R U P A 1
H60B H 0.786494 0.262745 0.678814 0.077 Uiso 0.49(3) 1 calc R U P A 1
H60C H 0.871302 0.289833 0.668461 0.077 Uiso 0.49(3) 1 calc R U P A 1
C61 C 0.8326(15) 0.2179(12) 0.6134(3) 0.059(6) Uani 0.49(3) 1 d D U P A 1
H61A H 0.876333 0.251558 0.608414 0.088 Uiso 0.49(3) 1 calc R U P A 1
H61B H 0.784780 0.247718 0.612700 0.088 Uiso 0.49(3) 1 calc R U P A 1
H61C H 0.830213 0.176901 0.596531 0.088 Uiso 0.49(3) 1 calc R U P A 1
C60A C 0.8099(14) 0.2130(16) 0.6805(4) 0.072(7) Uani 0.51(3) 1 d D U P A 2
H60D H 0.795488 0.169695 0.694945 0.108 Uiso 0.51(3) 1 calc R U P A 2
H60E H 0.764301 0.244297 0.675864 0.108 Uiso 0.51(3) 1 calc R U P A 2
H60F H 0.848716 0.244264 0.692049 0.108 Uiso 0.51(3) 1 calc R U P A 2
C61A C 0.8671(15) 0.2482(14) 0.6239(8) 0.094(9) Uani 0.51(3) 1 d D U P A 2
H61D H 0.903112 0.282405 0.635491 0.141 Uiso 0.51(3) 1 calc R U P A 2
H61E H 0.821538 0.277274 0.616856 0.141 Uiso 0.51(3) 1 calc R U P A 2
H61F H 0.892152 0.226094 0.604010 0.141 Uiso 0.51(3) 1 calc R U P A 2
B4 B 0.8505(4) -0.0084(4) 0.75272(17) 0.0324(17) Uani 1 1 d . . . . .
B6 B 0.6723(4) 0.0217(4) 0.80414(16) 0.0264(16) Uani 1 1 d . . . . .
B5 B 0.7676(4) 0.0046(4) 0.66597(16) 0.0252(15) Uani 1 1 d . . . . .
Si1 Si 0.70240(9) 0.46914(8) 0.51066(4) 0.0267(4) Uani 1 1 d . . . . .
Si2 Si 0.79310(9) 0.55125(8) 0.50756(4) 0.0255(4) Uani 1 1 d . . . . .
N5 N 0.6030(3) 0.3270(2) 0.51822(11) 0.0267(12) Uani 1 1 d . . . . .
N6 N 0.5834(3) 0.4077(2) 0.56205(12) 0.0278(12) Uani 1 1 d . . . . .
N7 N 0.9337(3) 0.6086(2) 0.54885(11) 0.0263(11) Uani 1 1 d . . . . .
N8 N 0.8989(3) 0.6890(2) 0.50728(11) 0.0244(11) Uani 1 1 d . . . . .
C1 C 0.7475(3) 0.4987(3) 0.43001(14) 0.0306(14) Uani 1 1 d . . . . .
C63 C 0.7829(4) 0.4362(4) 0.41391(16) 0.0384(16) Uani 1 1 d . . . . .
C64 C 0.7845(4) 0.4335(4) 0.37891(16) 0.0465(18) Uani 1 1 d . . . . .
H64 H 0.807897 0.390622 0.368274 0.056 Uiso 1 1 calc R U . . .
C65 C 0.7536(4) 0.4903(5) 0.35894(17) 0.053(2) Uani 1 1 d . . . . .
C66 C 0.7187(4) 0.5519(4) 0.37506(17) 0.0484(19) Uani 1 1 d . . . . .
H66 H 0.696598 0.591703 0.361911 0.058 Uiso 1 1 calc R U . . .
C67 C 0.7154(3) 0.5565(3) 0.41025(15) 0.0345(15) Uani 1 1 d . . . . .
C68 C 0.8180(4) 0.3730(3) 0.43414(16) 0.0474(19) Uani 1 1 d . . . . .
H68A H 0.862711 0.392694 0.446465 0.071 Uiso 1 1 calc R U . . .
H68B H 0.834279 0.331660 0.419045 0.071 Uiso 1 1 calc R U . . .
H68C H 0.779913 0.353336 0.450197 0.071 Uiso 1 1 calc R U . . .
C69 C 0.7566(4) 0.4862(5) 0.32088(15) 0.077(3) Uani 1 1 d . . . . .
H69A H 0.800608 0.454755 0.313968 0.115 Uiso 1 1 calc R U . . .
H69B H 0.762215 0.537949 0.311624 0.115 Uiso 1 1 calc R U . . .
H69C H 0.708912 0.463163 0.312388 0.115 Uiso 1 1 calc R U . . .
C70 C 0.6753(4) 0.6230(4) 0.42642(16) 0.0474(19) Uani 1 1 d . . . . .
H70A H 0.627702 0.605261 0.437129 0.071 Uiso 1 1 calc R U . . .
H70B H 0.662997 0.661393 0.409215 0.071 Uiso 1 1 calc R U . . .
H70C H 0.709059 0.645838 0.443484 0.071 Uiso 1 1 calc R U . . .
C71 C 0.5465(3) 0.2969(3) 0.53935(15) 0.0340(16) Uani 1 1 d . . . . .
H71 H 0.520148 0.249847 0.535958 0.041 Uiso 1 1 calc R U . . .
C72 C 0.5355(3) 0.3447(3) 0.56510(16) 0.0356(16) Uani 1 1 d . . . . .
H72 H 0.499931 0.336702 0.582954 0.043 Uiso 1 1 calc R U . . .
C73 C 0.6247(3) 0.2922(3) 0.48712(15) 0.0264(14) Uani 1 1 d . . . . .
C74 C 0.6768(4) 0.2313(3) 0.48788(17) 0.0360(16) Uani 1 1 d . . . . .
C75 C 0.6958(4) 0.1986(4) 0.45750(19) 0.0502(19) Uani 1 1 d . . . . .
H75 H 0.731280 0.157213 0.457041 0.060 Uiso 1 1 calc R U . . .
C76 C 0.6645(5) 0.2243(4) 0.42778(18) 0.056(2) Uani 1 1 d . . . . .
H76 H 0.677900 0.199680 0.407250 0.067 Uiso 1 1 calc R U . . .
C77 C 0.6138(4) 0.2858(4) 0.42722(17) 0.0476(19) Uani 1 1 d . . . . .
H77 H 0.593617 0.303667 0.406384 0.057 Uiso 1 1 calc R U . . .
C78 C 0.5925(3) 0.3211(3) 0.45718(15) 0.0333(15) Uani 1 1 d . . . . .
C79 C 0.7155(4) 0.2083(3) 0.52046(17) 0.0418(17) Uani 1 1 d . . . . .
H79 H 0.680161 0.221209 0.539538 0.050 Uiso 1 1 calc R U . . .
C80 C 0.7351(4) 0.1235(3) 0.52267(18) 0.061(2) Uani 1 1 d . . . . .
H80A H 0.688056 0.093113 0.519962 0.091 Uiso 1 1 calc R U . . .
H80B H 0.758209 0.112516 0.544694 0.091 Uiso 1 1 calc R U . . .
H80C H 0.771701 0.110231 0.504794 0.091 Uiso 1 1 calc R U . . .
C81 C 0.7887(4) 0.2560(4) 0.52422(19) 0.062(2) Uani 1 1 d . . . . .
H81A H 0.824208 0.243939 0.505765 0.093 Uiso 1 1 calc R U . . .
H81B H 0.813339 0.244154 0.545831 0.093 Uiso 1 1 calc R U . . .
H81C H 0.775550 0.310599 0.523481 0.093 Uiso 1 1 calc R U . . .
C82 C 0.5376(4) 0.3882(4) 0.45724(15) 0.0405(17) Uani 1 1 d . . . . .
H82 H 0.553324 0.422630 0.476184 0.049 Uiso 1 1 calc R U . . .
C83 C 0.4560(4) 0.3623(4) 0.46441(19) 0.072(3) Uani 1 1 d . . . . .
H83A H 0.437854 0.329752 0.445912 0.108 Uiso 1 1 calc R U . . .
H83B H 0.422422 0.407199 0.466434 0.108 Uiso 1 1 calc R U . . .
H83C H 0.454920 0.333178 0.485533 0.108 Uiso 1 1 calc R U . . .
C84 C 0.5398(4) 0.4352(4) 0.42551(16) 0.054(2) Uani 1 1 d . . . . .
H84A H 0.593421 0.445423 0.419307 0.081 Uiso 1 1 calc R U . . .
H84B H 0.512926 0.483890 0.429280 0.081 Uiso 1 1 calc R U . . .
H84C H 0.514369 0.407065 0.407258 0.081 Uiso 1 1 calc R U . . .
C85 C 0.5761(3) 0.4758(3) 0.58183(15) 0.0322(15) Uani 1 1 d . . . . .
C86 C 0.6208(3) 0.4852(4) 0.61042(16) 0.0364(16) Uani 1 1 d . . . . .
C87 C 0.6157(4) 0.5555(4) 0.62718(17) 0.0475(19) Uani 1 1 d . . . . .
H87 H 0.645491 0.564117 0.646904 0.057 Uiso 1 1 calc R U . . .
C88 C 0.5683(4) 0.6119(4) 0.6155(2) 0.055(2) Uani 1 1 d . . . . .
H88 H 0.567038 0.660009 0.626701 0.066 Uiso 1 1 calc R U . . .
C89 C 0.5230(4) 0.6006(3) 0.58812(19) 0.0469(19) Uani 1 1 d . . . . .
H89 H 0.488962 0.640082 0.581082 0.056 Uiso 1 1 calc R U . . .
C90 C 0.5254(4) 0.5327(3) 0.57026(16) 0.0363(16) Uani 1 1 d . . . . .
C91 C 0.6713(4) 0.4213(4) 0.62359(17) 0.0500(19) Uani 1 1 d . . . . .
H91 H 0.663651 0.378149 0.607329 0.060 Uiso 1 1 calc R U . . .
C92 C 0.6453(4) 0.3907(4) 0.65633(19) 0.068(2) Uani 1 1 d . . . . .
H92A H 0.654220 0.428962 0.673973 0.102 Uiso 1 1 calc R U . . .
H92B H 0.674251 0.343959 0.661633 0.102 Uiso 1 1 calc R U . . .
H92C H 0.590260 0.378692 0.655143 0.102 Uiso 1 1 calc R U . . .
C93 C 0.7547(4) 0.4402(5) 0.6211(2) 0.088(3) Uani 1 1 d . . . . .
H93A H 0.768682 0.447722 0.597434 0.132 Uiso 1 1 calc R U . . .
H93B H 0.785158 0.398125 0.630595 0.132 Uiso 1 1 calc R U . . .
H93C H 0.765150 0.487345 0.633787 0.132 Uiso 1 1 calc R U . . .
C94 C 0.4751(4) 0.5199(4) 0.53985(15) 0.0427(17) Uani 1 1 d . . . . .
H94 H 0.491076 0.470438 0.529209 0.051 Uiso 1 1 calc R U . . .
C95 C 0.3905(4) 0.5123(4) 0.55029(17) 0.057(2) Uani 1 1 d . . . . .
H95A H 0.385279 0.471245 0.566973 0.085 Uiso 1 1 calc R U . . .
H95B H 0.359159 0.500192 0.530436 0.085 Uiso 1 1 calc R U . . .
H95C H 0.372807 0.560764 0.560134 0.085 Uiso 1 1 calc R U . . .
C96 C 0.4859(4) 0.5837(4) 0.51355(19) 0.076(3) Uani 1 1 d . . . . .
H96A H 0.467950 0.632513 0.522928 0.114 Uiso 1 1 calc R U . . .
H96B H 0.456044 0.571423 0.493292 0.114 Uiso 1 1 calc R U . . .
H96C H 0.540539 0.587909 0.507671 0.114 Uiso 1 1 calc R U . . .
C97 C 0.9647(3) 0.7176(3) 0.52347(14) 0.0306(15) Uani 1 1 d . . . . .
H97 H 0.990805 0.763631 0.517752 0.037 Uiso 1 1 calc R U . . .
C98 C 0.9844(3) 0.6700(3) 0.54806(15) 0.0316(15) Uani 1 1 d . . . . .
H98 H 1.026811 0.676947 0.562880 0.038 Uiso 1 1 calc R U . . .
C99 C 0.8655(3) 0.7237(3) 0.47783(14) 0.0252(14) Uani 1 1 d . . . . .
C100 C 0.8971(3) 0.7060(3) 0.44658(14) 0.0277(14) Uani 1 1 d . . . . .
C101 C 0.8618(4) 0.7370(4) 0.41863(16) 0.0401(17) Uani 1 1 d . . . . .
H101 H 0.881777 0.725942 0.396878 0.048 Uiso 1 1 calc R U . . .
C102 C 0.7981(4) 0.7838(3) 0.42151(17) 0.0440(18) Uani 1 1 d . . . . .
H102 H 0.774482 0.803950 0.401817 0.053 Uiso 1 1 calc R U . . .
C103 C 0.7688(4) 0.8012(3) 0.45258(18) 0.0432(18) Uani 1 1 d . . . . .
H103 H 0.725521 0.834242 0.454239 0.052 Uiso 1 1 calc R U . . .
C104 C 0.8012(3) 0.7714(3) 0.48170(15) 0.0310(15) Uani 1 1 d . . . . .
C105 C 0.9655(4) 0.6520(3) 0.44284(15) 0.0325(15) Uani 1 1 d . . . . .
H105 H 0.990335 0.646507 0.465454 0.039 Uiso 1 1 calc R U . . .
C106 C 0.9375(4) 0.5729(3) 0.43178(17) 0.0500(19) Uani 1 1 d . . . . .
H10A H 0.902887 0.551837 0.448978 0.075 Uiso 1 1 calc R U . . .
H10B H 0.981758 0.538666 0.428930 0.075 Uiso 1 1 calc R U . . .
H10C H 0.909783 0.577320 0.410337 0.075 Uiso 1 1 calc R U . . .
C107 C 1.0256(4) 0.6818(4) 0.41843(17) 0.0474(18) Uani 1 1 d . . . . .
H10D H 1.003241 0.685148 0.395790 0.071 Uiso 1 1 calc R U . . .
H10E H 1.069665 0.646715 0.418066 0.071 Uiso 1 1 calc R U . . .
H10F H 1.042710 0.732696 0.425651 0.071 Uiso 1 1 calc R U . . .
C108 C 0.7671(4) 0.7898(3) 0.51591(17) 0.0474(18) Uani 1 1 d . . . . .
H108 H 0.801314 0.766562 0.533446 0.057 Uiso 1 1 calc R U . . .
C109 C 0.6883(5) 0.7538(4) 0.5194(2) 0.083(3) Uani 1 1 d . . . . .
H10G H 0.652686 0.777859 0.503437 0.124 Uiso 1 1 calc R U . . .
H10H H 0.669334 0.761395 0.542453 0.124 Uiso 1 1 calc R U . . .
H10I H 0.691718 0.698792 0.514647 0.124 Uiso 1 1 calc R U . . .
C110 C 0.7632(5) 0.8745(4) 0.5225(2) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.815044 0.896381 0.521234 0.136 Uiso 1 1 calc R U . . .
H11B H 0.741620 0.883497 0.544949 0.136 Uiso 1 1 calc R U . . .
H11C H 0.730242 0.898742 0.505476 0.136 Uiso 1 1 calc R U . . .
C111 C 0.9422(3) 0.5472(4) 0.57305(16) 0.0354(16) Uani 1 1 d . . . . .
C112 C 0.9653(3) 0.4754(4) 0.56128(18) 0.0416(18) Uani 1 1 d . . . . .
C113 C 0.9741(4) 0.4180(4) 0.5855(2) 0.060(2) Uani 1 1 d . . . . .
H113 H 0.988978 0.368125 0.578457 0.072 Uiso 1 1 calc R U . . .
C114 C 0.9621(4) 0.4315(5) 0.6188(2) 0.069(3) Uani 1 1 d . . . . .
H114 H 0.969554 0.391517 0.634680 0.083 Uiso 1 1 calc R U . . .
C115 C 0.9393(4) 0.5027(5) 0.62950(18) 0.057(2) Uani 1 1 d . . . . .
H115 H 0.931720 0.511481 0.652898 0.068 Uiso 1 1 calc R U . . .
C116 C 0.9270(3) 0.5623(4) 0.60674(17) 0.0393(17) Uani 1 1 d . . . . .
C117 C 0.9823(4) 0.4619(3) 0.52417(18) 0.050(2) Uani 1 1 d . . . . .
H117 H 0.942186 0.489955 0.510966 0.060 Uiso 1 1 calc R U . . .
C118 C 1.0599(4) 0.4949(4) 0.51415(17) 0.0565(19) Uani 1 1 d . . . . .
H11D H 1.063154 0.548317 0.521580 0.085 Uiso 1 1 calc R U . . .
H11E H 1.065569 0.492480 0.489592 0.085 Uiso 1 1 calc R U . . .
H11F H 1.101072 0.465061 0.524817 0.085 Uiso 1 1 calc R U . . .
C119 C 0.9776(5) 0.3770(4) 0.5139(2) 0.085(3) Uani 1 1 d . . . . .
H11G H 1.019488 0.348435 0.524655 0.128 Uiso 1 1 calc R U . . .
H11H H 0.982285 0.372653 0.489312 0.128 Uiso 1 1 calc R U . . .
H11I H 0.927994 0.355726 0.521053 0.128 Uiso 1 1 calc R U . . .
C120 C 0.8969(4) 0.6392(4) 0.61779(16) 0.0470(19) Uani 1 1 d . . . . .
H120 H 0.929221 0.679023 0.606472 0.056 Uiso 1 1 calc R U . . .
C121 C 0.9016(4) 0.6540(5) 0.65580(17) 0.077(3) Uani 1 1 d . . . . .
H12A H 0.865129 0.620492 0.667557 0.116 Uiso 1 1 calc R U . . .
H12B H 0.888745 0.707635 0.660420 0.116 Uiso 1 1 calc R U . . .
H12C H 0.953964 0.643289 0.663743 0.116 Uiso 1 1 calc R U . . .
C122 C 0.8138(4) 0.6520(4) 0.60641(17) 0.064(2) Uani 1 1 d . . . . .
H12D H 0.808825 0.638222 0.582551 0.096 Uiso 1 1 calc R U . . .
H12E H 0.800135 0.705989 0.609466 0.096 Uiso 1 1 calc R U . . .
H12F H 0.779272 0.619876 0.619905 0.096 Uiso 1 1 calc R U . . .
B1 B 0.7452(4) 0.5041(4) 0.46902(17) 0.0274(15) Uani 1 1 d . . . . .
B3 B 0.6276(4) 0.3984(4) 0.53219(17) 0.0266(16) Uani 1 1 d . . . . .
B2 B 0.8780(4) 0.6190(4) 0.52287(16) 0.0240(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si3 Si4 2.122(2) . ?
Si3 B4 1.918(7) . ?
Si3 B6 1.975(7) . ?
Si4 B4 1.923(7) . ?
Si4 B5 1.980(6) . ?
N1 C10 1.394(6) . ?
N1 C12 1.432(7) . ?
N1 B6 1.412(7) . ?
N2 C11 1.390(7) . ?
N2 C24 1.434(6) . ?
N2 B6 1.435(8) . ?
N3 C36 1.394(6) . ?
N3 C38 1.431(7) . ?
N3 B5 1.425(7) . ?
N4 C37 1.384(6) . ?
N4 C50 1.434(7) . ?
N4 B5 1.426(7) . ?
C62 C2 1.400(8) . ?
C62 C6 1.400(8) . ?
C62 B4 1.550(9) . ?
C2 C3 1.391(9) . ?
C2 C7 1.499(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(10) . ?
C4 C5 1.367(10) . ?
C4 C8 1.521(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(9) . ?
C6 C9 1.498(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.343(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(8) . ?
C12 C17 1.402(8) . ?
C13 C14 1.382(8) . ?
C13 C18 1.522(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(8) . ?
C17 C21 1.506(8) . ?
C18 H18 1.0000 . ?
C18 C19 1.522(8) . ?
C18 C20 1.515(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.514(8) . ?
C21 C23 1.515(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.395(7) . ?
C24 C29 1.382(7) . ?
C25 C26 1.380(8) . ?
C25 C30 1.515(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(8) . ?
C29 C33 1.507(7) . ?
C30 H30 1.0000 . ?
C30 C31 1.520(8) . ?
C30 C32 1.513(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.520(7) . ?
C33 C35 1.524(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.337(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(7) . ?
C38 C43 1.392(7) . ?
C39 C40 1.387(8) . ?
C39 C44 1.522(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(8) . ?
C43 C47 1.514(8) . ?
C44 H44 1.0000 . ?
C44 C45 1.497(9) . ?
C44 C46 1.488(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.499(8) . ?
C47 C49 1.517(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.391(8) . ?
C50 C55 1.396(7) . ?
C51 C52 1.371(9) . ?
C51 C56 1.510(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.371(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(8) . ?
C55 C59 1.512(9) . ?
C56 H56 1.0000 . ?
C56 C57 1.526(9) . ?
C56 C58 1.523(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 H59A 1.0000 . ?
C59 C60 1.546(11) . ?
C59 C61 1.508(10) . ?
C59 C60A 1.502(11) . ?
C59 C61A 1.539(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
Si1 Si2 2.133(2) . ?
Si1 B1 1.911(7) . ?
Si1 B3 1.985(7) . ?
Si2 B1 1.925(7) . ?
Si2 B2 1.986(7) . ?
N5 C71 1.392(7) . ?
N5 C73 1.426(7) . ?
N5 B3 1.430(8) . ?
N6 C72 1.384(7) . ?
N6 C85 1.430(7) . ?
N6 B3 1.420(8) . ?
N7 C98 1.388(7) . ?
N7 C111 1.445(7) . ?
N7 B2 1.425(7) . ?
N8 C97 1.402(7) . ?
N8 C99 1.438(7) . ?
N8 B2 1.415(7) . ?
C1 C63 1.405(8) . ?
C1 C67 1.394(8) . ?
C1 B1 1.551(8) . ?
C63 C64 1.390(8) . ?
C63 C68 1.492(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(9) . ?
C65 C66 1.389(9) . ?
C65 C69 1.512(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.399(8) . ?
C67 C70 1.497(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C72 1.333(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(7) . ?
C73 C78 1.406(8) . ?
C74 C75 1.374(8) . ?
C74 C79 1.512(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.373(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.389(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(8) . ?
C78 C82 1.510(8) . ?
C79 H79 1.0000 . ?
C79 C80 1.520(7) . ?
C79 C81 1.527(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.514(8) . ?
C82 C84 1.503(8) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.384(8) . ?
C85 C90 1.404(8) . ?
C86 C87 1.399(8) . ?
C86 C91 1.512(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.364(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.355(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.381(8) . ?
C90 C94 1.506(8) . ?
C91 H91 1.0000 . ?
C91 C92 1.475(9) . ?
C91 C93 1.489(9) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.533(8) . ?
C94 C96 1.537(8) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C97 C98 1.326(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.390(7) . ?
C99 C104 1.401(7) . ?
C100 C101 1.377(8) . ?
C100 C105 1.524(8) . ?
C101 H101 0.9500 . ?
C101 C102 1.379(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.368(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.386(8) . ?
C104 C108 1.515(8) . ?
C105 H105 1.0000 . ?
C105 C106 1.528(8) . ?
C105 C107 1.516(8) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H108 1.0000 . ?
C108 C109 1.513(9) . ?
C108 C110 1.502(8) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.396(8) . ?
C111 C116 1.387(8) . ?
C112 C113 1.396(9) . ?
C112 C117 1.520(9) . ?
C113 H113 0.9500 . ?
C113 C114 1.357(10) . ?
C114 H114 0.9500 . ?
C114 C115 1.371(10) . ?
C115 H115 0.9500 . ?
C115 C116 1.394(9) . ?
C116 C120 1.504(9) . ?
C117 H117 1.0000 . ?
C117 C118 1.518(9) . ?
C117 C119 1.540(8) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 H120 1.0000 . ?
C120 C121 1.532(8) . ?
C120 C122 1.529(9) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 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
B4 Si3 Si4 56.6(2) . . ?
B4 Si3 B6 148.0(3) . . ?
B6 Si3 Si4 154.1(2) . . ?
B4 Si4 Si3 56.3(2) . . ?
B4 Si4 B5 146.3(3) . . ?
B5 Si4 Si3 157.3(2) . . ?
C10 N1 C12 120.9(4) . . ?
C10 N1 B6 108.9(5) . . ?
B6 N1 C12 130.2(5) . . ?
C11 N2 C24 121.6(5) . . ?
C11 N2 B6 108.3(5) . . ?
C24 N2 B6 129.2(5) . . ?
C36 N3 C38 121.5(4) . . ?
C36 N3 B5 107.6(5) . . ?
B5 N3 C38 130.4(5) . . ?
C37 N4 C50 122.7(5) . . ?
C37 N4 B5 108.4(5) . . ?
B5 N4 C50 128.3(5) . . ?
C2 C62 C6 119.0(6) . . ?
C2 C62 B4 120.2(6) . . ?
C6 C62 B4 120.7(6) . . ?
C62 C2 C7 120.1(6) . . ?
C3 C2 C62 120.2(7) . . ?
C3 C2 C7 119.7(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C8 120.4(8) . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 C8 120.8(8) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(8) . . ?
C6 C5 H5 118.9 . . ?
C62 C6 C5 118.6(7) . . ?
C62 C6 C9 121.4(6) . . ?
C5 C6 C9 120.0(7) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10 125.5 . . ?
C11 C10 N1 109.0(5) . . ?
C11 C10 H10 125.5 . . ?
N2 C11 H11 125.4 . . ?
C10 C11 N2 109.2(5) . . ?
C10 C11 H11 125.4 . . ?
C13 C12 N1 118.6(5) . . ?
C13 C12 C17 122.4(5) . . ?
C17 C12 N1 118.9(5) . . ?
C12 C13 C18 120.5(5) . . ?
C14 C13 C12 118.0(6) . . ?
C14 C13 C18 121.5(6) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C21 121.6(5) . . ?
C16 C17 C12 117.3(6) . . ?
C16 C17 C21 121.0(6) . . ?
C13 C18 H18 107.4 . . ?
C13 C18 C19 113.2(5) . . ?
C19 C18 H18 107.4 . . ?
C20 C18 C13 110.7(5) . . ?
C20 C18 H18 107.4 . . ?
C20 C18 C19 110.6(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 107.1 . . ?
C17 C21 C22 110.4(6) . . ?
C17 C21 C23 114.4(6) . . ?
C22 C21 H21 107.1 . . ?
C22 C21 C23 110.5(6) . . ?
C23 C21 H21 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 119.0(5) . . ?
C29 C24 N2 118.1(5) . . ?
C29 C24 C25 122.8(5) . . ?
C24 C25 C30 122.0(5) . . ?
C26 C25 C24 117.2(5) . . ?
C26 C25 C30 120.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(6) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 117.8(5) . . ?
C24 C29 C33 121.8(5) . . ?
C28 C29 C33 120.3(5) . . ?
C25 C30 H30 108.0 . . ?
C25 C30 C31 109.7(5) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 C25 112.3(5) . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 110.6(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 107.4 . . ?
C29 C33 C34 113.1(5) . . ?
C29 C33 C35 110.2(5) . . ?
C34 C33 H33 107.4 . . ?
C34 C33 C35 111.1(5) . . ?
C35 C33 H33 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36 125.1 . . ?
C37 C36 N3 109.7(5) . . ?
C37 C36 H36 125.1 . . ?
N4 C37 H37 125.4 . . ?
C36 C37 N4 109.2(5) . . ?
C36 C37 H37 125.4 . . ?
C39 C38 N3 119.5(5) . . ?
C43 C38 N3 118.0(5) . . ?
C43 C38 C39 122.5(5) . . ?
C38 C39 C44 121.5(5) . . ?
C40 C39 C38 117.6(5) . . ?
C40 C39 C44 120.9(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(6) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 117.3(5) . . ?
C38 C43 C47 122.9(5) . . ?
C42 C43 C47 119.7(5) . . ?
C39 C44 H44 106.6 . . ?
C45 C44 C39 110.9(5) . . ?
C45 C44 H44 106.6 . . ?
C46 C44 C39 113.9(5) . . ?
C46 C44 H44 106.6 . . ?
C46 C44 C45 111.8(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 107.4 . . ?
C43 C47 C49 112.2(5) . . ?
C48 C47 C43 110.4(5) . . ?
C48 C47 H47 107.4 . . ?
C48 C47 C49 111.6(6) . . ?
C49 C47 H47 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N4 119.8(5) . . ?
C51 C50 C55 121.9(6) . . ?
C55 C50 N4 118.3(5) . . ?
C50 C51 C56 120.5(6) . . ?
C52 C51 C50 117.6(6) . . ?
C52 C51 C56 121.9(6) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 122.1(7) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(7) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.3(6) . . ?
C55 C54 H54 119.3 . . ?
C50 C55 C59 121.0(6) . . ?
C54 C55 C50 117.6(6) . . ?
C54 C55 C59 121.4(6) . . ?
C51 C56 H56 107.9 . . ?
C51 C56 C57 111.9(6) . . ?
C51 C56 C58 111.2(5) . . ?
C57 C56 H56 107.9 . . ?
C58 C56 H56 107.9 . . ?
C58 C56 C57 109.9(6) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 105.9 . . ?
C55 C59 H59A 107.9 . . ?
C55 C59 C60 110.6(9) . . ?
C55 C59 C61A 107.5(9) . . ?
C60 C59 H59 105.9 . . ?
C61 C59 C55 116.7(10) . . ?
C61 C59 H59 105.9 . . ?
C61 C59 C60 110.9(8) . . ?
C60A C59 C55 112.9(10) . . ?
C60A C59 H59A 107.9 . . ?
C60A C59 C61A 112.7(9) . . ?
C61A C59 H59A 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C60A H60D 109.5 . . ?
C59 C60A H60E 109.5 . . ?
C59 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59 C61A H61D 109.5 . . ?
C59 C61A H61E 109.5 . . ?
C59 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
Si3 B4 Si4 67.1(2) . . ?
C62 B4 Si3 148.5(5) . . ?
C62 B4 Si4 144.4(5) . . ?
N1 B6 Si3 132.6(5) . . ?
N1 B6 N2 104.6(5) . . ?
N2 B6 Si3 122.7(4) . . ?
N3 B5 Si4 132.0(4) . . ?
N3 B5 N4 105.0(5) . . ?
N4 B5 Si4 122.7(4) . . ?
B1 Si1 Si2 56.5(2) . . ?
B1 Si1 B3 145.6(3) . . ?
B3 Si1 Si2 157.8(2) . . ?
B1 Si2 Si1 55.9(2) . . ?
B1 Si2 B2 144.9(3) . . ?
B2 Si2 Si1 158.6(2) . . ?
C71 N5 C73 123.2(5) . . ?
C71 N5 B3 107.8(5) . . ?
C73 N5 B3 128.8(5) . . ?
C72 N6 C85 124.0(5) . . ?
C72 N6 B3 107.9(5) . . ?
B3 N6 C85 126.9(5) . . ?
C98 N7 C111 121.6(5) . . ?
C98 N7 B2 108.4(5) . . ?
B2 N7 C111 130.1(5) . . ?
C97 N8 C99 123.4(4) . . ?
C97 N8 B2 108.4(5) . . ?
B2 N8 C99 128.0(5) . . ?
C63 C1 B1 120.8(6) . . ?
C67 C1 C63 118.8(5) . . ?
C67 C1 B1 120.4(5) . . ?
C1 C63 C68 120.5(6) . . ?
C64 C63 C1 119.2(6) . . ?
C64 C63 C68 120.3(6) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 C63 122.8(7) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 C66 117.5(6) . . ?
C64 C65 C69 121.7(7) . . ?
C66 C65 C69 120.8(7) . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.5(7) . . ?
C67 C66 H66 119.3 . . ?
C1 C67 C66 120.2(6) . . ?
C1 C67 C70 120.4(5) . . ?
C66 C67 C70 119.4(6) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 H71 125.5 . . ?
C72 C71 N5 109.1(5) . . ?
C72 C71 H71 125.5 . . ?
N6 C72 H72 124.9 . . ?
C71 C72 N6 110.1(5) . . ?
C71 C72 H72 124.9 . . ?
C74 C73 N5 118.5(5) . . ?
C74 C73 C78 123.3(6) . . ?
C78 C73 N5 118.2(5) . . ?
C73 C74 C79 120.6(6) . . ?
C75 C74 C73 116.9(6) . . ?
C75 C74 C79 122.2(6) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.5(7) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.2(7) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.8(6) . . ?
C78 C77 H77 120.1 . . ?
C73 C78 C82 121.9(5) . . ?
C77 C78 C73 117.3(6) . . ?
C77 C78 C82 120.9(6) . . ?
C74 C79 H79 108.3 . . ?
C74 C79 C80 114.1(5) . . ?
C74 C79 C81 108.0(5) . . ?
C80 C79 H79 108.3 . . ?
C80 C79 C81 109.8(5) . . ?
C81 C79 H79 108.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.1 . . ?
C78 C82 C83 111.1(5) . . ?
C83 C82 H82 107.1 . . ?
C84 C82 C78 113.9(5) . . ?
C84 C82 H82 107.1 . . ?
C84 C82 C83 110.1(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N6 119.8(5) . . ?
C86 C85 C90 122.4(6) . . ?
C90 C85 N6 117.7(6) . . ?
C85 C86 C87 117.2(6) . . ?
C85 C86 C91 121.5(6) . . ?
C87 C86 C91 121.3(6) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 C86 120.6(7) . . ?
C88 C87 H87 119.7 . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.1(6) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 H89 119.4 . . ?
C88 C89 C90 121.3(7) . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C94 121.4(5) . . ?
C89 C90 C85 117.3(6) . . ?
C89 C90 C94 121.4(6) . . ?
C86 C91 H91 104.8 . . ?
C92 C91 C86 113.2(6) . . ?
C92 C91 H91 104.8 . . ?
C92 C91 C93 115.8(6) . . ?
C93 C91 C86 112.2(6) . . ?
C93 C91 H91 104.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 107.8 . . ?
C90 C94 C95 110.6(5) . . ?
C90 C94 C96 111.4(6) . . ?
C95 C94 H94 107.8 . . ?
C95 C94 C96 111.2(6) . . ?
C96 C94 H94 107.8 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N8 C97 H97 125.5 . . ?
C98 C97 N8 108.9(5) . . ?
C98 C97 H97 125.5 . . ?
N7 C98 H98 125.2 . . ?
C97 C98 N7 109.7(5) . . ?
C97 C98 H98 125.2 . . ?
C100 C99 N8 118.2(5) . . ?
C100 C99 C104 122.9(5) . . ?
C104 C99 N8 118.8(5) . . ?
C99 C100 C105 122.1(5) . . ?
C101 C100 C99 117.1(6) . . ?
C101 C100 C105 120.8(5) . . ?
C100 C101 H101 119.2 . . ?
C100 C101 C102 121.5(6) . . ?
C102 C101 H101 119.2 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.3(6) . . ?
C103 C102 H102 119.9 . . ?
C102 C103 H103 119.5 . . ?
C102 C103 C104 121.1(6) . . ?
C104 C103 H103 119.5 . . ?
C99 C104 C108 122.4(5) . . ?
C103 C104 C99 117.1(6) . . ?
C103 C104 C108 120.5(6) . . ?
C100 C105 H105 108.0 . . ?
C100 C105 C106 109.8(5) . . ?
C106 C105 H105 108.0 . . ?
C107 C105 C100 112.8(5) . . ?
C107 C105 H105 108.0 . . ?
C107 C105 C106 110.2(5) . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C104 C108 H108 107.8 . . ?
C109 C108 C104 110.4(6) . . ?
C109 C108 H108 107.8 . . ?
C110 C108 C104 112.4(6) . . ?
C110 C108 H108 107.8 . . ?
C110 C108 C109 110.5(6) . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 N7 118.2(6) . . ?
C116 C111 N7 118.7(6) . . ?
C116 C111 C112 123.2(6) . . ?
C111 C112 C117 121.3(6) . . ?
C113 C112 C111 116.5(7) . . ?
C113 C112 C117 122.2(7) . . ?
C112 C113 H113 119.1 . . ?
C114 C113 C112 121.8(8) . . ?
C114 C113 H113 119.1 . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.2(7) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 119.4 . . ?
C114 C115 C116 121.3(7) . . ?
C116 C115 H115 119.4 . . ?
C111 C116 C115 116.9(7) . . ?
C111 C116 C120 121.1(6) . . ?
C115 C116 C120 122.0(7) . . ?
C112 C117 H117 107.2 . . ?
C112 C117 C119 113.4(6) . . ?
C118 C117 C112 111.6(5) . . ?
C118 C117 H117 107.2 . . ?
C118 C117 C119 110.0(6) . . ?
C119 C117 H117 107.2 . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C119 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C116 C120 H120 107.1 . . ?
C116 C120 C121 114.8(6) . . ?
C116 C120 C122 111.8(6) . . ?
C121 C120 H120 107.1 . . ?
C122 C120 H120 107.1 . . ?
C122 C120 C121 108.4(6) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si1 B1 Si2 67.6(2) . . ?
C1 B1 Si1 148.5(5) . . ?
C1 B1 Si2 143.8(4) . . ?
N5 B3 Si1 124.8(5) . . ?
N6 B3 Si1 129.9(5) . . ?
N6 B3 N5 105.1(5) . . ?
N7 B2 Si2 130.5(4) . . ?
N8 B2 Si2 124.8(5) . . ?
N8 B2 N7 104.6(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
N1 C10 C11 N2 -0.3(7) . . . . ?
N1 C12 C13 C14 -177.1(5) . . . . ?
N1 C12 C13 C18 4.4(8) . . . . ?
N1 C12 C17 C16 177.0(5) . . . . ?
N1 C12 C17 C21 -1.7(8) . . . . ?
N2 C24 C25 C26 177.9(5) . . . . ?
N2 C24 C25 C30 -1.6(8) . . . . ?
N2 C24 C29 C28 -178.6(5) . . . . ?
N2 C24 C29 C33 4.9(8) . . . . ?
N3 C36 C37 N4 -0.3(7) . . . . ?
N3 C38 C39 C40 -177.1(5) . . . . ?
N3 C38 C39 C44 1.9(8) . . . . ?
N3 C38 C43 C42 175.3(5) . . . . ?
N3 C38 C43 C47 -7.9(8) . . . . ?
N4 C50 C51 C52 179.1(5) . . . . ?
N4 C50 C51 C56 -0.7(8) . . . . ?
N4 C50 C55 C54 -179.5(5) . . . . ?
N4 C50 C55 C59 2.4(8) . . . . ?
C62 C2 C3 C4 -0.8(10) . . . . ?
C2 C62 C6 C5 -1.0(9) . . . . ?
C2 C62 C6 C9 179.6(6) . . . . ?
C2 C62 B4 Si3 -102.0(10) . . . . ?
C2 C62 B4 Si4 78.0(10) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C2 C3 C4 C8 178.4(6) . . . . ?
C3 C4 C5 C6 1.9(11) . . . . ?
C4 C5 C6 C62 -0.9(11) . . . . ?
C4 C5 C6 C9 178.5(7) . . . . ?
C6 C62 C2 C3 1.8(9) . . . . ?
C6 C62 C2 C7 -177.7(6) . . . . ?
C6 C62 B4 Si3 81.2(11) . . . . ?
C6 C62 B4 Si4 -98.8(10) . . . . ?
C7 C2 C3 C4 178.7(7) . . . . ?
C8 C4 C5 C6 -177.5(7) . . . . ?
C10 N1 C12 C13 80.3(7) . . . . ?
C10 N1 C12 C17 -97.1(6) . . . . ?
C10 N1 B6 Si3 178.5(5) . . . . ?
C10 N1 B6 N2 -0.6(6) . . . . ?
C11 N2 C24 C25 -101.6(6) . . . . ?
C11 N2 C24 C29 77.2(7) . . . . ?
C11 N2 B6 Si3 -178.7(4) . . . . ?
C11 N2 B6 N1 0.4(6) . . . . ?
C12 N1 C10 C11 178.4(5) . . . . ?
C12 N1 B6 Si3 0.9(10) . . . . ?
C12 N1 B6 N2 -178.1(5) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C12 C13 C18 C19 -152.0(6) . . . . ?
C12 C13 C18 C20 83.2(7) . . . . ?
C12 C17 C21 C22 92.5(7) . . . . ?
C12 C17 C21 C23 -142.2(6) . . . . ?
C13 C12 C17 C16 -0.2(9) . . . . ?
C13 C12 C17 C21 -178.9(6) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C14 C13 C18 C19 29.6(9) . . . . ?
C14 C13 C18 C20 -95.2(7) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C15 C16 C17 C12 0.0(9) . . . . ?
C15 C16 C17 C21 178.7(6) . . . . ?
C16 C17 C21 C22 -86.2(8) . . . . ?
C16 C17 C21 C23 39.2(9) . . . . ?
C17 C12 C13 C14 0.1(9) . . . . ?
C17 C12 C13 C18 -178.3(6) . . . . ?
C18 C13 C14 C15 178.6(6) . . . . ?
C24 N2 C11 C10 -170.5(5) . . . . ?
C24 N2 B6 Si3 -9.3(8) . . . . ?
C24 N2 B6 N1 169.9(5) . . . . ?
C24 C25 C26 C27 0.0(9) . . . . ?
C24 C25 C30 C31 97.9(7) . . . . ?
C24 C25 C30 C32 -138.7(6) . . . . ?
C24 C29 C33 C34 -141.0(6) . . . . ?
C24 C29 C33 C35 93.9(7) . . . . ?
C25 C24 C29 C28 0.1(9) . . . . ?
C25 C24 C29 C33 -176.4(5) . . . . ?
C25 C26 C27 C28 1.5(10) . . . . ?
C26 C25 C30 C31 -81.5(7) . . . . ?
C26 C25 C30 C32 41.9(8) . . . . ?
C26 C27 C28 C29 -2.3(10) . . . . ?
C27 C28 C29 C24 1.5(9) . . . . ?
C27 C28 C29 C33 178.0(6) . . . . ?
C28 C29 C33 C34 42.6(8) . . . . ?
C28 C29 C33 C35 -82.5(7) . . . . ?
C29 C24 C25 C26 -0.8(8) . . . . ?
C29 C24 C25 C30 179.7(5) . . . . ?
C30 C25 C26 C27 179.5(6) . . . . ?
C36 N3 C38 C39 113.0(6) . . . . ?
C36 N3 C38 C43 -65.3(7) . . . . ?
C36 N3 B5 Si4 -173.6(5) . . . . ?
C36 N3 B5 N4 -0.7(6) . . . . ?
C37 N4 C50 C51 -95.5(7) . . . . ?
C37 N4 C50 C55 85.6(7) . . . . ?
C37 N4 B5 Si4 174.2(4) . . . . ?
C37 N4 B5 N3 0.5(6) . . . . ?
C38 N3 C36 C37 173.6(5) . . . . ?
C38 N3 B5 Si4 14.3(10) . . . . ?
C38 N3 B5 N4 -172.9(5) . . . . ?
C38 C39 C40 C41 2.1(9) . . . . ?
C38 C39 C44 C45 -82.5(8) . . . . ?
C38 C39 C44 C46 150.3(6) . . . . ?
C38 C43 C47 C48 -108.9(7) . . . . ?
C38 C43 C47 C49 125.9(7) . . . . ?
C39 C38 C43 C42 -2.9(8) . . . . ?
C39 C38 C43 C47 173.9(5) . . . . ?
C39 C40 C41 C42 -3.3(9) . . . . ?
C40 C39 C44 C45 96.5(7) . . . . ?
C40 C39 C44 C46 -30.6(9) . . . . ?
C40 C41 C42 C43 1.4(9) . . . . ?
C41 C42 C43 C38 1.7(8) . . . . ?
C41 C42 C43 C47 -175.2(5) . . . . ?
C42 C43 C47 C48 67.8(8) . . . . ?
C42 C43 C47 C49 -57.4(8) . . . . ?
C43 C38 C39 C40 1.1(8) . . . . ?
C43 C38 C39 C44 -179.8(5) . . . . ?
C44 C39 C40 C41 -177.0(5) . . . . ?
C50 N4 C37 C36 -172.6(5) . . . . ?
C50 N4 B5 Si4 -13.8(8) . . . . ?
C50 N4 B5 N3 172.4(5) . . . . ?
C50 C51 C52 C53 0.6(10) . . . . ?
C50 C51 C56 C57 -147.6(6) . . . . ?
C50 C51 C56 C58 89.0(7) . . . . ?
C50 C55 C59 C60 133.4(12) . . . . ?
C50 C55 C59 C61 -98.6(13) . . . . ?
C50 C55 C59 C60A 100.6(15) . . . . ?
C50 C55 C59 C61A -134.5(17) . . . . ?
C51 C50 C55 C54 1.6(9) . . . . ?
C51 C50 C55 C59 -176.5(5) . . . . ?
C51 C52 C53 C54 1.2(11) . . . . ?
C52 C51 C56 C57 32.5(9) . . . . ?
C52 C51 C56 C58 -90.9(8) . . . . ?
C52 C53 C54 C55 -1.6(11) . . . . ?
C53 C54 C55 C50 0.2(10) . . . . ?
C53 C54 C55 C59 178.3(6) . . . . ?
C54 C55 C59 C60 -44.6(14) . . . . ?
C54 C55 C59 C61 83.4(14) . . . . ?
C54 C55 C59 C60A -77.4(16) . . . . ?
C54 C55 C59 C61A 47.5(18) . . . . ?
C55 C50 C51 C52 -2.0(9) . . . . ?
C55 C50 C51 C56 178.1(6) . . . . ?
C56 C51 C52 C53 -179.5(6) . . . . ?
B4 C62 C2 C3 -175.0(6) . . . . ?
B4 C62 C2 C7 5.5(9) . . . . ?
B4 C62 C6 C5 175.8(6) . . . . ?
B4 C62 C6 C9 -3.6(10) . . . . ?
B6 N1 C10 C11 0.5(6) . . . . ?
B6 N1 C12 C13 -102.4(7) . . . . ?
B6 N1 C12 C17 80.3(8) . . . . ?
B6 N2 C11 C10 -0.1(6) . . . . ?
B6 N2 C24 C25 90.2(7) . . . . ?
B6 N2 C24 C29 -91.0(7) . . . . ?
B5 N3 C36 C37 0.6(7) . . . . ?
B5 N3 C38 C39 -75.7(8) . . . . ?
B5 N3 C38 C43 106.0(7) . . . . ?
B5 N4 C37 C36 -0.2(7) . . . . ?
B5 N4 C50 C51 93.6(7) . . . . ?
B5 N4 C50 C55 -85.3(7) . . . . ?
N5 C71 C72 N6 0.2(7) . . . . ?
N5 C73 C74 C75 179.2(5) . . . . ?
N5 C73 C74 C79 -6.4(8) . . . . ?
N5 C73 C78 C77 -179.2(5) . . . . ?
N5 C73 C78 C82 1.4(8) . . . . ?
N6 C85 C86 C87 174.9(5) . . . . ?
N6 C85 C86 C91 -6.8(9) . . . . ?
N6 C85 C90 C89 -175.2(5) . . . . ?
N6 C85 C90 C94 5.4(8) . . . . ?
N7 C111 C112 C113 178.9(5) . . . . ?
N7 C111 C112 C117 0.9(9) . . . . ?
N7 C111 C116 C115 -177.1(5) . . . . ?
N7 C111 C116 C120 4.3(8) . . . . ?
N8 C97 C98 N7 0.6(7) . . . . ?
N8 C99 C100 C101 176.9(5) . . . . ?
N8 C99 C100 C105 -0.4(8) . . . . ?
N8 C99 C104 C103 -177.4(5) . . . . ?
N8 C99 C104 C108 2.0(8) . . . . ?
C1 C63 C64 C65 0.9(9) . . . . ?
C63 C1 C67 C66 0.0(8) . . . . ?
C63 C1 C67 C70 178.4(5) . . . . ?
C63 C1 B1 Si1 -74.3(10) . . . . ?
C63 C1 B1 Si2 100.3(8) . . . . ?
C63 C64 C65 C66 -0.9(10) . . . . ?
C63 C64 C65 C69 179.6(6) . . . . ?
C64 C65 C66 C67 0.4(9) . . . . ?
C65 C66 C67 C1 0.0(9) . . . . ?
C65 C66 C67 C70 -178.4(6) . . . . ?
C67 C1 C63 C64 -0.4(8) . . . . ?
C67 C1 C63 C68 180.0(5) . . . . ?
C67 C1 B1 Si1 106.7(9) . . . . ?
C67 C1 B1 Si2 -78.7(9) . . . . ?
C68 C63 C64 C65 -179.5(6) . . . . ?
C69 C65 C66 C67 180.0(6) . . . . ?
C71 N5 C73 C74 -81.7(7) . . . . ?
C71 N5 C73 C78 98.2(6) . . . . ?
C71 N5 B3 Si1 -175.7(4) . . . . ?
C71 N5 B3 N6 0.2(6) . . . . ?
C72 N6 C85 C86 96.5(7) . . . . ?
C72 N6 C85 C90 -86.4(7) . . . . ?
C72 N6 B3 Si1 175.6(5) . . . . ?
C72 N6 B3 N5 -0.1(6) . . . . ?
C73 N5 C71 C72 -175.7(5) . . . . ?
C73 N5 B3 Si1 -0.6(9) . . . . ?
C73 N5 B3 N6 175.3(5) . . . . ?
C73 C74 C75 C76 -0.4(10) . . . . ?
C73 C74 C79 C80 149.9(6) . . . . ?
C73 C74 C79 C81 -87.8(7) . . . . ?
C73 C78 C82 C83 -84.0(7) . . . . ?
C73 C78 C82 C84 150.9(6) . . . . ?
C74 C73 C78 C77 0.7(9) . . . . ?
C74 C73 C78 C82 -178.8(5) . . . . ?
C74 C75 C76 C77 1.5(11) . . . . ?
C75 C74 C79 C80 -36.0(9) . . . . ?
C75 C74 C79 C81 86.3(7) . . . . ?
C75 C76 C77 C78 -1.5(10) . . . . ?
C76 C77 C78 C73 0.4(9) . . . . ?
C76 C77 C78 C82 179.8(6) . . . . ?
C77 C78 C82 C83 96.6(7) . . . . ?
C77 C78 C82 C84 -28.5(8) . . . . ?
C78 C73 C74 C75 -0.7(9) . . . . ?
C78 C73 C74 C79 173.7(5) . . . . ?
C79 C74 C75 C76 -174.7(6) . . . . ?
C85 N6 C72 C71 168.0(5) . . . . ?
C85 N6 B3 Si1 8.0(9) . . . . ?
C85 N6 B3 N5 -167.7(5) . . . . ?
C85 C86 C87 C88 0.0(9) . . . . ?
C85 C86 C91 C92 -112.6(7) . . . . ?
C85 C86 C91 C93 114.0(7) . . . . ?
C85 C90 C94 C95 109.6(6) . . . . ?
C85 C90 C94 C96 -126.0(6) . . . . ?
C86 C85 C90 C89 1.8(9) . . . . ?
C86 C85 C90 C94 -177.6(5) . . . . ?
C86 C87 C88 C89 2.3(10) . . . . ?
C87 C86 C91 C92 65.6(8) . . . . ?
C87 C86 C91 C93 -67.8(9) . . . . ?
C87 C88 C89 C90 -2.7(11) . . . . ?
C88 C89 C90 C85 0.6(9) . . . . ?
C88 C89 C90 C94 180.0(6) . . . . ?
C89 C90 C94 C95 -69.7(7) . . . . ?
C89 C90 C94 C96 54.6(8) . . . . ?
C90 C85 C86 C87 -2.1(9) . . . . ?
C90 C85 C86 C91 176.2(5) . . . . ?
C91 C86 C87 C88 -178.3(6) . . . . ?
C97 N8 C99 C100 82.7(7) . . . . ?
C97 N8 C99 C104 -99.6(6) . . . . ?
C97 N8 B2 Si2 -175.6(4) . . . . ?
C97 N8 B2 N7 0.5(6) . . . . ?
C98 N7 C111 C112 -110.0(6) . . . . ?
C98 N7 C111 C116 70.0(7) . . . . ?
C98 N7 B2 Si2 175.7(5) . . . . ?
C98 N7 B2 N8 -0.1(6) . . . . ?
C99 N8 C97 C98 -175.2(5) . . . . ?
C99 N8 B2 Si2 -1.4(8) . . . . ?
C99 N8 B2 N7 174.7(5) . . . . ?
C99 C100 C101 C102 0.2(9) . . . . ?
C99 C100 C105 C106 100.9(6) . . . . ?
C99 C100 C105 C107 -135.7(6) . . . . ?
C99 C104 C108 C109 -112.2(7) . . . . ?
C99 C104 C108 C110 123.9(7) . . . . ?
C100 C99 C104 C103 0.2(8) . . . . ?
C100 C99 C104 C108 179.6(5) . . . . ?
C100 C101 C102 C103 0.7(9) . . . . ?
C101 C100 C105 C106 -76.3(7) . . . . ?
C101 C100 C105 C107 47.0(7) . . . . ?
C101 C102 C103 C104 -1.2(9) . . . . ?
C102 C103 C104 C99 0.8(9) . . . . ?
C102 C103 C104 C108 -178.7(6) . . . . ?
C103 C104 C108 C109 67.3(8) . . . . ?
C103 C104 C108 C110 -56.7(9) . . . . ?
C104 C99 C100 C101 -0.6(8) . . . . ?
C104 C99 C100 C105 -178.0(5) . . . . ?
C105 C100 C101 C102 177.6(5) . . . . ?
C111 N7 C98 C97 179.3(5) . . . . ?
C111 N7 B2 Si2 -3.9(10) . . . . ?
C111 N7 B2 N8 -179.7(5) . . . . ?
C111 C112 C113 C114 -1.0(10) . . . . ?
C111 C112 C117 C118 76.3(7) . . . . ?
C111 C112 C117 C119 -158.8(6) . . . . ?
C111 C116 C120 C121 -165.8(6) . . . . ?
C111 C116 C120 C122 70.2(8) . . . . ?
C112 C111 C116 C115 2.9(9) . . . . ?
C112 C111 C116 C120 -175.7(6) . . . . ?
C112 C113 C114 C115 1.2(11) . . . . ?
C113 C112 C117 C118 -101.6(7) . . . . ?
C113 C112 C117 C119 23.3(9) . . . . ?
C113 C114 C115 C116 0.8(11) . . . . ?
C114 C115 C116 C111 -2.7(9) . . . . ?
C114 C115 C116 C120 175.8(6) . . . . ?
C115 C116 C120 C121 15.7(9) . . . . ?
C115 C116 C120 C122 -108.3(7) . . . . ?
C116 C111 C112 C113 -1.1(9) . . . . ?
C116 C111 C112 C117 -179.1(6) . . . . ?
C117 C112 C113 C114 177.0(6) . . . . ?
B1 C1 C63 C64 -179.4(5) . . . . ?
B1 C1 C63 C68 1.0(8) . . . . ?
B1 C1 C67 C66 179.0(5) . . . . ?
B1 C1 C67 C70 -2.6(8) . . . . ?
B3 N5 C71 C72 -0.2(7) . . . . ?
B3 N5 C73 C74 103.8(7) . . . . ?
B3 N5 C73 C78 -76.3(7) . . . . ?
B3 N6 C72 C71 -0.1(7) . . . . ?
B3 N6 C85 C86 -97.8(7) . . . . ?
B3 N6 C85 C90 79.3(7) . . . . ?
B2 N7 C98 C97 -0.3(7) . . . . ?
B2 N7 C111 C112 69.5(8) . . . . ?
B2 N7 C111 C116 -110.5(7) . . . . ?
B2 N8 C97 C98 -0.7(7) . . . . ?
B2 N8 C99 C100 -90.7(7) . . . . ?
B2 N8 C99 C104 87.0(7) . . . . ?

_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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_r20210510e
_database_code_depnum_ccdc_archive 'CCDC 2104803'
loop_
_audit_author_name
_audit_author_address
'Tien Tien'
;Nankai University
China
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H80 B4 N4 O4 Si2, C6 H14'
_chemical_formula_sum            'C70 H94 B4 N4 O4 Si2'
_chemical_formula_weight         1154.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
B B 0.0013 0.0007 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9942(10)
_cell_length_b                   11.7473(8)
_cell_length_c                   19.3646(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.326(5)
_cell_angle_gamma                90
_cell_volume                     3405.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8335
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.6690
_cell_measurement_theta_min      1.7910
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.1667
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.910
_diffrn_reflns_theta_min         2.029
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  35.00   1.00    3.00    --  -25.00  45.00  90.00  150
  3  ω   -115.00   5.00   1.00    3.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0025123000
_diffrn_orient_matrix_UB_12      -0.0541594000
_diffrn_orient_matrix_UB_13      -0.0159927000
_diffrn_orient_matrix_UB_21      0.0253934000
_diffrn_orient_matrix_UB_22      -0.0208589000
_diffrn_orient_matrix_UB_23      0.0293518000
_diffrn_orient_matrix_UB_31      -0.0399429000
_diffrn_orient_matrix_UB_32      -0.0166482000
_diffrn_orient_matrix_UB_33      0.0151090000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5269
_reflns_number_total             11735
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         11735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      1.011
_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)+(0.0517P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1858
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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 0.50945(4) 0.50655(6) 0.44514(3) 0.02471(17) Uani 1 1 d . . . . .
O2 O 0.43199(11) 0.27779(14) 0.40205(7) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.51601(11) 0.35745(15) 0.32019(7) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.64629(12) 0.68073(16) 0.39524(9) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.50433(12) 0.74739(16) 0.38421(8) 0.0204(4) Uani 1 1 d . . . . .
C006 C 0.40932(15) 0.75879(19) 0.36795(11) 0.0211(5) Uani 1 1 d . . . . .
C007 C 0.64669(16) 0.7920(2) 0.37002(11) 0.0240(5) Uani 1 1 d . . . . .
H007 H 0.698605 0.833340 0.359463 0.029 Uiso 1 1 calc R U . . .
C008 C 0.56252(15) 0.8319(2) 0.36288(11) 0.0229(5) Uani 1 1 d . . . . .
H008 H 0.545453 0.905229 0.346159 0.027 Uiso 1 1 calc R U . . .
C009 C 0.37558(15) 0.72447(19) 0.30167(11) 0.0237(5) Uani 1 1 d . . . . .
C00A C 0.72355(15) 0.6081(2) 0.39391(11) 0.0232(5) Uani 1 1 d . . . . .
C00B C 0.43249(16) 0.2057(2) 0.34557(12) 0.0261(5) Uani 1 1 d . . . . .
C00C C 0.35356(16) 0.8053(2) 0.41595(11) 0.0272(5) Uani 1 1 d . . . . .
C00D C 0.77041(15) 0.5774(2) 0.45624(11) 0.0259(5) Uani 1 1 d . . . . .
C00E C 0.48346(16) 0.2529(2) 0.29635(11) 0.0259(5) Uani 1 1 d . . . . .
C00F C 0.74942(16) 0.5695(2) 0.32921(12) 0.0270(5) Uani 1 1 d . . . . .
C00G C 0.38986(17) 0.1029(2) 0.33564(13) 0.0356(6) Uani 1 1 d . . . . .
H00G H 0.354035 0.070846 0.369559 0.043 Uiso 1 1 calc R U . . .
C00H C 0.43448(17) 0.6672(2) 0.25041(11) 0.0300(6) Uani 1 1 d . . . . .
H00H H 0.488928 0.638786 0.277303 0.036 Uiso 1 1 calc R U . . .
C00I C 0.69981(16) 0.6019(2) 0.26158(11) 0.0291(6) Uani 1 1 d . . . . .
H00I H 0.646420 0.647632 0.273052 0.035 Uiso 1 1 calc R U . . .
C00J C 0.74266(16) 0.6249(2) 0.52502(11) 0.0310(6) Uani 1 1 d . . . . .
H00J H 0.676084 0.632000 0.521637 0.037 Uiso 1 1 calc R U . . .
C00K C 0.26442(16) 0.8243(2) 0.39527(13) 0.0342(6) Uani 1 1 d . . . . .
H00K H 0.225820 0.857431 0.426896 0.041 Uiso 1 1 calc R U . . .
C00L C 0.28586(17) 0.7447(2) 0.28381(12) 0.0329(6) Uani 1 1 d . . . . .
H00L H 0.261735 0.722831 0.239328 0.039 Uiso 1 1 calc R U . . .
C00M C 0.23113(17) 0.7960(2) 0.32972(14) 0.0362(6) Uani 1 1 d . . . . .
H00M H 0.170515 0.811706 0.316045 0.043 Uiso 1 1 calc R U . . .
C00N C 0.49699(17) 0.1992(2) 0.23467(12) 0.0356(6) Uani 1 1 d . . . . .
H00N H 0.533206 0.231425 0.201076 0.043 Uiso 1 1 calc R U . . .
C00O C 0.87012(18) 0.4662(2) 0.38933(13) 0.0390(7) Uani 1 1 d . . . . .
H00O H 0.920233 0.416954 0.387790 0.047 Uiso 1 1 calc R U . . .
C00P C 0.38645(18) 0.8309(3) 0.48994(12) 0.0374(7) Uani 1 1 d . . . . .
H00P H 0.450362 0.806739 0.496064 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.40220(18) 0.0482(2) 0.27288(14) 0.0385(7) Uani 1 1 d . . . . .
H00Q H 0.373805 -0.022902 0.263472 0.046 Uiso 1 1 calc R U . . .
B1 B 0.55538(17) 0.6499(2) 0.40539(12) 0.0214(6) Uani 1 1 d . . . . .
C00S C 0.45461(18) 0.0952(2) 0.22451(14) 0.0402(7) Uani 1 1 d . . . . .
H00S H 0.462069 0.055042 0.182651 0.048 Uiso 1 1 calc R U . . .
C00T C 0.82373(17) 0.4983(2) 0.32889(13) 0.0343(6) Uani 1 1 d . . . . .
H00T H 0.842918 0.471257 0.285968 0.041 Uiso 1 1 calc R U . . .
C00U C 0.46600(19) 0.7514(2) 0.19672(12) 0.0404(7) Uani 1 1 d . . . . .
H00A H 0.414083 0.783103 0.170313 0.061 Uiso 1 1 calc R U . . .
H00B H 0.504433 0.711855 0.165216 0.061 Uiso 1 1 calc R U . . .
H00C H 0.499678 0.813020 0.220228 0.061 Uiso 1 1 calc R U . . .
C00V C 0.84352(16) 0.5058(2) 0.45230(12) 0.0342(6) Uani 1 1 d . . . . .
H00V H 0.876031 0.483500 0.493659 0.041 Uiso 1 1 calc R U . . .
C00W C 0.66628(19) 0.4984(2) 0.21997(13) 0.0426(7) Uani 1 1 d . . . . .
H00D H 0.717300 0.452084 0.207599 0.064 Uiso 1 1 calc R U . . .
H00E H 0.632952 0.523932 0.177756 0.064 Uiso 1 1 calc R U . . .
H00F H 0.627064 0.452893 0.247862 0.064 Uiso 1 1 calc R U . . .
C00X C 0.78064(19) 0.7446(2) 0.53675(13) 0.0418(7) Uani 1 1 d . . . . .
H00R H 0.846051 0.741143 0.539508 0.063 Uiso 1 1 calc R U . . .
H00U H 0.759996 0.775386 0.580064 0.063 Uiso 1 1 calc R U . . .
H00W H 0.760217 0.793912 0.498199 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.76726(19) 0.5474(3) 0.58665(12) 0.0453(8) Uani 1 1 d . . . . .
H00X H 0.743087 0.471015 0.577446 0.068 Uiso 1 1 calc R U . . .
H00Y H 0.742041 0.578367 0.628271 0.068 Uiso 1 1 calc R U . . .
H H 0.832422 0.543064 0.593731 0.068 Uiso 1 1 calc R U . . .
B2 B 0.48420(18) 0.3715(2) 0.38582(13) 0.0248(6) Uani 1 1 d . . . . .
C010 C 0.38886(19) 0.5638(2) 0.21561(13) 0.0438(7) Uani 1 1 d . . . . .
H01A H 0.365030 0.514509 0.250961 0.066 Uiso 1 1 calc R U . . .
H01B H 0.432436 0.521313 0.189975 0.066 Uiso 1 1 calc R U . . .
H01C H 0.339920 0.589488 0.183621 0.066 Uiso 1 1 calc R U . . .
C011 C 0.4842(2) 0.4399(2) -0.00837(14) 0.0468(8) Uani 1 1 d . . . . .
H01M H 0.419844 0.442623 -0.023007 0.056 Uiso 1 1 calc R U . . .
H01N H 0.516512 0.411461 -0.048040 0.056 Uiso 1 1 calc R U . . .
C012 C 0.7577(2) 0.6768(3) 0.21749(13) 0.0476(8) Uani 1 1 d . . . . .
H01D H 0.777807 0.743701 0.244277 0.071 Uiso 1 1 calc R U . . .
H01E H 0.722587 0.701308 0.175870 0.071 Uiso 1 1 calc R U . . .
H01F H 0.809687 0.633232 0.204097 0.071 Uiso 1 1 calc R U . . .
C013 C 0.4972(2) 0.3564(3) 0.05045(14) 0.0528(8) Uani 1 1 d . . . . .
H01O H 0.464710 0.384224 0.090198 0.063 Uiso 1 1 calc R U . . .
H01P H 0.561516 0.353049 0.065145 0.063 Uiso 1 1 calc R U . . .
C014 C 0.4646(2) 0.2367(3) 0.03157(15) 0.0557(9) Uani 1 1 d . . . . .
H01Q H 0.497199 0.208029 -0.007276 0.083 Uiso 1 1 calc R U . . .
H01R H 0.400553 0.238915 0.018337 0.083 Uiso 1 1 calc R U . . .
H01S H 0.475159 0.186234 0.071512 0.083 Uiso 1 1 calc R U . . .
C015 C 0.3320(2) 0.7613(3) 0.54053(13) 0.0587(10) Uani 1 1 d . . . . .
H01G H 0.270080 0.788424 0.538261 0.088 Uiso 1 1 calc R U . . .
H01H H 0.358230 0.770654 0.587722 0.088 Uiso 1 1 calc R U . . .
H01I H 0.333110 0.680631 0.527685 0.088 Uiso 1 1 calc R U . . .
C016 C 0.3813(3) 0.9570(3) 0.50640(16) 0.0813(12) Uani 1 1 d . . . . .
H01J H 0.422260 0.999019 0.478115 0.122 Uiso 1 1 calc R U . . .
H01K H 0.398186 0.969175 0.555492 0.122 Uiso 1 1 calc R U . . .
H01L H 0.320136 0.984071 0.496236 0.122 Uiso 1 1 calc R U . . .


_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 Si1 2.1654(12) 3_666 ?
Si1 B1 1.991(3) . ?
Si1 B2 1.983(3) . ?
O2 C00B 1.384(3) . ?
O2 B2 1.397(3) . ?
O1 C00E 1.390(3) . ?
O1 B2 1.393(3) . ?
N2 C007 1.395(3) . ?
N2 C00A 1.440(3) . ?
N2 B1 1.435(3) . ?
N1 C006 1.447(3) . ?
N1 C008 1.400(3) . ?
N1 B1 1.424(3) . ?
C006 C009 1.411(3) . ?
C006 C00C 1.397(3) . ?
C007 H007 0.9500 . ?
C007 C008 1.346(3) . ?
C008 H008 0.9500 . ?
C009 C00H 1.523(3) . ?
C009 C00L 1.390(3) . ?
C00A C00D 1.408(3) . ?
C00A C00F 1.408(3) . ?
C00B C00E 1.373(3) . ?
C00B C00G 1.375(3) . ?
C00C C00K 1.391(3) . ?
C00C C00P 1.518(3) . ?
C00D C00J 1.524(3) . ?
C00D C00V 1.387(3) . ?
C00E C00N 1.377(3) . ?
C00F C00I 1.517(3) . ?
C00F C00T 1.393(3) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.397(3) . ?
C00H H00H 1.0000 . ?
C00H C00U 1.529(3) . ?
C00H C010 1.531(3) . ?
C00I H00I 1.0000 . ?
C00I C00W 1.527(3) . ?
C00I C012 1.530(3) . ?
C00J H00J 1.0000 . ?
C00J C00X 1.529(4) . ?
C00J C00Y 1.530(3) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.378(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.383(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00S 1.386(4) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.379(3) . ?
C00O C00V 1.385(3) . ?
C00P H00P 1.0000 . ?
C00P C015 1.546(4) . ?
C00P C016 1.517(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.373(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00V H00V 0.9500 . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00X H00R 0.9800 . ?
C00X H00U 0.9800 . ?
C00X H00W 0.9800 . ?
C00Y H00X 0.9800 . ?
C00Y H00Y 0.9800 . ?
C00Y H 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C011 1.518(5) 3_665 ?
C011 H01M 0.9900 . ?
C011 H01N 0.9900 . ?
C011 C013 1.507(4) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01O 0.9900 . ?
C013 H01P 0.9900 . ?
C013 C014 1.527(4) . ?
C014 H01Q 0.9800 . ?
C014 H01R 0.9800 . ?
C014 H01S 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 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
B1 Si1 Si1 120.49(8) . 3_666 ?
B2 Si1 Si1 118.70(9) . 3_666 ?
B2 Si1 B1 120.78(10) . . ?
C00B O2 B2 105.99(17) . . ?
C00E O1 B2 105.98(18) . . ?
C007 N2 C00A 121.92(18) . . ?
C007 N2 B1 107.91(19) . . ?
B1 N2 C00A 128.7(2) . . ?
C008 N1 C006 119.51(19) . . ?
C008 N1 B1 108.75(19) . . ?
B1 N1 C006 130.00(19) . . ?
C009 C006 N1 117.90(19) . . ?
C00C C006 N1 120.72(19) . . ?
C00C C006 C009 121.4(2) . . ?
N2 C007 H007 125.1 . . ?
C008 C007 N2 109.8(2) . . ?
C008 C007 H007 125.1 . . ?
N1 C008 H008 125.7 . . ?
C007 C008 N1 108.6(2) . . ?
C007 C008 H008 125.7 . . ?
C006 C009 C00H 121.9(2) . . ?
C00L C009 C006 117.9(2) . . ?
C00L C009 C00H 120.2(2) . . ?
C00D C00A N2 119.91(19) . . ?
C00F C00A N2 118.0(2) . . ?
C00F C00A C00D 122.0(2) . . ?
C00E C00B O2 109.3(2) . . ?
C00E C00B C00G 122.1(2) . . ?
C00G C00B O2 128.6(2) . . ?
C006 C00C C00P 122.1(2) . . ?
C00K C00C C006 118.2(2) . . ?
C00K C00C C00P 119.6(2) . . ?
C00A C00D C00J 120.5(2) . . ?
C00V C00D C00A 117.7(2) . . ?
C00V C00D C00J 121.8(2) . . ?
C00B C00E O1 108.97(19) . . ?
C00B C00E C00N 122.2(2) . . ?
C00N C00E O1 128.8(2) . . ?
C00A C00F C00I 122.8(2) . . ?
C00T C00F C00A 117.3(2) . . ?
C00T C00F C00I 119.9(2) . . ?
C00B C00G H00G 121.9 . . ?
C00B C00G C00Q 116.2(2) . . ?
C00Q C00G H00G 121.9 . . ?
C009 C00H H00H 107.1 . . ?
C009 C00H C00U 111.8(2) . . ?
C009 C00H C010 112.1(2) . . ?
C00U C00H H00H 107.1 . . ?
C00U C00H C010 111.2(2) . . ?
C010 C00H H00H 107.1 . . ?
C00F C00I H00I 107.6 . . ?
C00F C00I C00W 112.7(2) . . ?
C00F C00I C012 111.1(2) . . ?
C00W C00I H00I 107.6 . . ?
C00W C00I C012 110.1(2) . . ?
C012 C00I H00I 107.6 . . ?
C00D C00J H00J 107.2 . . ?
C00D C00J C00X 110.4(2) . . ?
C00D C00J C00Y 113.4(2) . . ?
C00X C00J H00J 107.2 . . ?
C00X C00J C00Y 111.1(2) . . ?
C00Y C00J H00J 107.2 . . ?
C00C C00K H00K 119.4 . . ?
C00M C00K C00C 121.2(2) . . ?
C00M C00K H00K 119.4 . . ?
C009 C00L H00L 119.5 . . ?
C00M C00L C009 121.1(2) . . ?
C00M C00L H00L 119.5 . . ?
C00K C00M C00L 120.1(2) . . ?
C00K C00M H00M 120.0 . . ?
C00L C00M H00M 120.0 . . ?
C00E C00N H00N 122.0 . . ?
C00E C00N C00S 116.0(2) . . ?
C00S C00N H00N 122.0 . . ?
C00T C00O H00O 120.1 . . ?
C00T C00O C00V 119.9(2) . . ?
C00V C00O H00O 120.1 . . ?
C00C C00P H00P 108.2 . . ?
C00C C00P C015 109.8(2) . . ?
C015 C00P H00P 108.2 . . ?
C016 C00P C00C 112.0(2) . . ?
C016 C00P H00P 108.2 . . ?
C016 C00P C015 110.4(3) . . ?
C00G C00Q H00Q 119.4 . . ?
C00S C00Q C00G 121.2(3) . . ?
C00S C00Q H00Q 119.4 . . ?
N2 B1 Si1 128.24(19) . . ?
N1 B1 Si1 126.81(18) . . ?
N1 B1 N2 104.9(2) . . ?
C00N C00S H00S 118.9 . . ?
C00Q C00S C00N 122.3(3) . . ?
C00Q C00S H00S 118.9 . . ?
C00F C00T H00T 119.2 . . ?
C00O C00T C00F 121.6(2) . . ?
C00O C00T H00T 119.2 . . ?
C00H C00U H00A 109.5 . . ?
C00H C00U H00B 109.5 . . ?
C00H C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C00D C00V H00V 119.3 . . ?
C00O C00V C00D 121.4(2) . . ?
C00O C00V H00V 119.3 . . ?
C00I C00W H00D 109.5 . . ?
C00I C00W H00E 109.5 . . ?
C00I C00W H00F 109.5 . . ?
H00D C00W H00E 109.5 . . ?
H00D C00W H00F 109.5 . . ?
H00E C00W H00F 109.5 . . ?
C00J C00X H00R 109.5 . . ?
C00J C00X H00U 109.5 . . ?
C00J C00X H00W 109.5 . . ?
H00R C00X H00U 109.5 . . ?
H00R C00X H00W 109.5 . . ?
H00U C00X H00W 109.5 . . ?
C00J C00Y H00X 109.5 . . ?
C00J C00Y H00Y 109.5 . . ?
C00J C00Y H 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
H00X C00Y H 109.5 . . ?
H00Y C00Y H 109.5 . . ?
O2 B2 Si1 126.22(17) . . ?
O1 B2 Si1 124.00(18) . . ?
O1 B2 O2 109.8(2) . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C011 C011 H01M 108.6 3_665 . ?
C011 C011 H01N 108.6 3_665 . ?
H01M C011 H01N 107.6 . . ?
C013 C011 C011 114.7(3) . 3_665 ?
C013 C011 H01M 108.6 . . ?
C013 C011 H01N 108.6 . . ?
C00I C012 H01D 109.5 . . ?
C00I C012 H01E 109.5 . . ?
C00I C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C011 C013 H01O 109.0 . . ?
C011 C013 H01P 109.0 . . ?
C011 C013 C014 113.1(2) . . ?
H01O C013 H01P 107.8 . . ?
C014 C013 H01O 109.0 . . ?
C014 C013 H01P 109.0 . . ?
C013 C014 H01Q 109.5 . . ?
C013 C014 H01R 109.5 . . ?
C013 C014 H01S 109.5 . . ?
H01Q C014 H01R 109.5 . . ?
H01Q C014 H01S 109.5 . . ?
H01R C014 H01S 109.5 . . ?
C00P C015 H01G 109.5 . . ?
C00P C015 H01H 109.5 . . ?
C00P C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00P C016 H01J 109.5 . . ?
C00P C016 H01K 109.5 . . ?
C00P C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 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
O2 C00B C00E O1 -0.6(3) . . . . ?
O2 C00B C00E C00N 179.1(2) . . . . ?
O2 C00B C00G C00Q 179.9(2) . . . . ?
O1 C00E C00N C00S -179.1(2) . . . . ?
N2 C007 C008 N1 0.7(2) . . . . ?
N2 C00A C00D C00J -2.9(3) . . . . ?
N2 C00A C00D C00V 179.0(2) . . . . ?
N2 C00A C00F C00I 0.4(3) . . . . ?
N2 C00A C00F C00T -179.3(2) . . . . ?
N1 C006 C009 C00H 5.4(3) . . . . ?
N1 C006 C009 C00L -174.4(2) . . . . ?
N1 C006 C00C C00K 174.0(2) . . . . ?
N1 C006 C00C C00P -8.5(4) . . . . ?
C006 N1 C008 C007 -166.70(18) . . . . ?
C006 N1 B1 Si1 -18.7(3) . . . . ?
C006 N1 B1 N2 164.32(18) . . . . ?
C006 C009 C00H C00U -99.4(3) . . . . ?
C006 C009 C00H C010 135.0(2) . . . . ?
C006 C009 C00L C00M -0.5(4) . . . . ?
C006 C00C C00K C00M 1.3(4) . . . . ?
C006 C00C C00P C015 -119.6(3) . . . . ?
C006 C00C C00P C016 117.5(3) . . . . ?
C007 N2 C00A C00D 111.1(2) . . . . ?
C007 N2 C00A C00F -69.3(3) . . . . ?
C007 N2 B1 Si1 -176.25(16) . . . . ?
C007 N2 B1 N1 0.6(2) . . . . ?
C008 N1 C006 C009 82.6(3) . . . . ?
C008 N1 C006 C00C -95.7(2) . . . . ?
C008 N1 B1 Si1 176.70(16) . . . . ?
C008 N1 B1 N2 -0.3(2) . . . . ?
C009 C006 C00C C00K -4.2(4) . . . . ?
C009 C006 C00C C00P 173.3(2) . . . . ?
C009 C00L C00M C00K -2.3(4) . . . . ?
C00A N2 C007 C008 166.28(19) . . . . ?
C00A N2 B1 Si1 17.8(3) . . . . ?
C00A N2 B1 N1 -165.32(19) . . . . ?
C00A C00D C00J C00X -81.3(3) . . . . ?
C00A C00D C00J C00Y 153.2(2) . . . . ?
C00A C00D C00V C00O 0.3(4) . . . . ?
C00A C00F C00I C00W -122.6(3) . . . . ?
C00A C00F C00I C012 113.3(3) . . . . ?
C00A C00F C00T C00O 0.3(4) . . . . ?
C00B O2 B2 Si1 179.46(18) . . . . ?
C00B O2 B2 O1 0.3(3) . . . . ?
C00B C00E C00N C00S 1.2(4) . . . . ?
C00B C00G C00Q C00S 0.4(4) . . . . ?
C00C C006 C009 C00H -176.3(2) . . . . ?
C00C C006 C009 C00L 3.8(3) . . . . ?
C00C C00K C00M C00L 1.9(4) . . . . ?
C00D C00A C00F C00I -179.9(2) . . . . ?
C00D C00A C00F C00T 0.3(4) . . . . ?
C00E O1 B2 Si1 -179.86(18) . . . . ?
C00E O1 B2 O2 -0.6(3) . . . . ?
C00E C00B C00G C00Q 0.8(4) . . . . ?
C00E C00N C00S C00Q 0.0(4) . . . . ?
C00F C00A C00D C00J 177.4(2) . . . . ?
C00F C00A C00D C00V -0.6(4) . . . . ?
C00G C00B C00E O1 178.6(2) . . . . ?
C00G C00B C00E C00N -1.7(4) . . . . ?
C00G C00Q C00S C00N -0.8(4) . . . . ?
C00H C009 C00L C00M 179.7(2) . . . . ?
C00I C00F C00T C00O -179.4(2) . . . . ?
C00J C00D C00V C00O -177.7(2) . . . . ?
C00K C00C C00P C015 57.9(3) . . . . ?
C00K C00C C00P C016 -65.0(3) . . . . ?
C00L C009 C00H C00U 80.4(3) . . . . ?
C00L C009 C00H C010 -45.2(3) . . . . ?
C00P C00C C00K C00M -176.2(2) . . . . ?
B1 N2 C007 C008 -0.8(2) . . . . ?
B1 N2 C00A C00D -84.7(3) . . . . ?
B1 N2 C00A C00F 95.0(3) . . . . ?
B1 N1 C006 C009 -80.6(3) . . . . ?
B1 N1 C006 C00C 101.1(3) . . . . ?
B1 N1 C008 C007 -0.2(2) . . . . ?
C00T C00F C00I C00W 57.1(3) . . . . ?
C00T C00F C00I C012 -66.9(3) . . . . ?
C00T C00O C00V C00D 0.3(4) . . . . ?
C00V C00D C00J C00X 96.7(3) . . . . ?
C00V C00D C00J C00Y -28.8(3) . . . . ?
C00V C00O C00T C00F -0.6(4) . . . . ?
B2 O2 C00B C00E 0.2(3) . . . . ?
B2 O2 C00B C00G -178.9(3) . . . . ?
B2 O1 C00E C00B 0.8(3) . . . . ?
B2 O1 C00E C00N -178.9(3) . . . . ?
C011 C011 C013 C014 -180.0(3) 3_665 . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.558
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_r20210509a_tw
_database_code_depnum_ccdc_archive 'CCDC 2088661'
loop_
_audit_author_name
_audit_author_address
'Miao Tian'
;Nankai university
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H36 B Li N2 Si)'
_chemical_formula_sum            'C52 H72 B2 Li2 N4 Si2'
_chemical_formula_weight         844.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6321(5)
_cell_length_b                   12.6541(8)
_cell_length_c                   19.8364(10)
_cell_angle_alpha                88.291(4)
_cell_angle_beta                 89.058(4)
_cell_angle_gamma                82.021(4)
_cell_volume                     2641.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.1240
_cell_measurement_theta_min      1.8780
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            10769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.626
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0564323000
_diffrn_orient_matrix_UB_12      0.0223250000
_diffrn_orient_matrix_UB_13      0.0168206000
_diffrn_orient_matrix_UB_21      -0.0193379000
_diffrn_orient_matrix_UB_22      -0.0513622000
_diffrn_orient_matrix_UB_23      0.0033042000
_diffrn_orient_matrix_UB_31      0.0313090000
_diffrn_orient_matrix_UB_32      -0.0083478000
_diffrn_orient_matrix_UB_33      0.0314020000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7158
_reflns_number_total             10769
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1167
_refine_ls_restrained_S_all      1.102
_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)+(0.0852P)²+7.4225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2808
_refine_ls_wR_factor_ref         0.3053
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69(7)
 0.191(15) 0.12(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C21(H21), C24(H24), C33(H33), C36(H36), C47(H47), C50(H50)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C29(H29), C30(H30), C31(H31), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_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 0.52871(15) 1.01543(12) 0.94687(8) 0.0310(4) Uani 1 1 d . . . . .
N1 N 0.6198(4) 0.7664(3) 0.9279(2) 0.0278(10) Uani 1 1 d . . . . .
N2 N 0.6763(4) 0.8711(3) 0.8415(2) 0.0274(9) Uani 1 1 d . . . . .
C1 C 0.5782(5) 0.7167(4) 0.9876(3) 0.0290(11) Uani 1 1 d . . . . .
C2 C 0.6659(5) 0.6822(4) 1.0382(3) 0.0335(13) Uani 1 1 d . . . . .
C3 C 0.6249(6) 0.6268(5) 1.0949(3) 0.0401(14) Uani 1 1 d . . . . .
H3 H 0.682662 0.603956 1.130226 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5014(6) 0.6051(5) 1.0998(3) 0.0429(15) Uani 1 1 d . . . . .
H4 H 0.475584 0.564708 1.137408 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4140(6) 0.6422(4) 1.0498(3) 0.0358(13) Uani 1 1 d . . . . .
H5 H 0.328639 0.628642 1.054591 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4498(5) 0.6988(4) 0.9929(3) 0.0314(12) Uani 1 1 d . . . . .
C7 C 0.8007(5) 0.7086(5) 1.0342(3) 0.0433(15) Uani 1 1 d . . . . .
H7 H 0.807843 0.757662 0.994274 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8948(7) 0.6054(6) 1.0239(4) 0.066(2) Uani 1 1 d . . . . .
H8A H 0.870790 0.569459 0.983915 0.100 Uiso 1 1 calc R U . . .
H8B H 0.892318 0.557833 1.063598 0.100 Uiso 1 1 calc R U . . .
H8C H 0.980931 0.623638 1.017505 0.100 Uiso 1 1 calc R U . . .
C9 C 0.8330(7) 0.7647(7) 1.0970(4) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.829331 0.716747 1.136517 0.106 Uiso 1 1 calc R U . . .
H9B H 0.771780 0.829257 1.102898 0.106 Uiso 1 1 calc R U . . .
H9C H 0.918787 0.784292 1.092209 0.106 Uiso 1 1 calc R U . . .
C10 C 0.3526(5) 0.7473(5) 0.9408(3) 0.0365(13) Uani 1 1 d . . . . .
H10 H 0.369806 0.821829 0.930442 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3667(7) 0.6877(6) 0.8745(3) 0.0505(17) Uani 1 1 d . . . . .
H11A H 0.354605 0.613077 0.883033 0.076 Uiso 1 1 calc R U . . .
H11B H 0.451842 0.690543 0.855389 0.076 Uiso 1 1 calc R U . . .
H11C H 0.302863 0.721275 0.842578 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2171(6) 0.7550(6) 0.9672(4) 0.0544(18) Uani 1 1 d . . . . .
H12A H 0.207955 0.797973 1.007727 0.082 Uiso 1 1 calc R U . . .
H12B H 0.196901 0.683244 0.978355 0.082 Uiso 1 1 calc R U . . .
H12C H 0.158896 0.788767 0.932570 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6894(5) 0.7029(4) 0.8802(3) 0.0335(13) Uani 1 1 d . . . . .
H13 H 0.710065 0.627424 0.883604 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7229(5) 0.7650(4) 0.8285(3) 0.0325(12) Uani 1 1 d . . . . .
H14 H 0.770340 0.740676 0.789593 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6942(5) 0.9549(4) 0.7937(2) 0.0265(11) Uani 1 1 d . . . . .
C16 C 0.5937(5) 0.9938(5) 0.7501(3) 0.0328(12) Uani 1 1 d . . . . .
C17 C 0.6118(6) 1.0766(5) 0.7050(3) 0.0422(15) Uani 1 1 d . . . . .
H17 H 0.545696 1.104457 0.675088 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7246(6) 1.1188(5) 0.7031(3) 0.0439(15) Uani 1 1 d . . . . .
H18 H 0.734920 1.175823 0.672223 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8219(6) 1.0797(5) 0.7452(3) 0.0384(14) Uani 1 1 d . . . . .
H19 H 0.899159 1.109464 0.742681 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8096(5) 0.9968(4) 0.7919(3) 0.0302(12) Uani 1 1 d . . . . .
C21 C 0.4703(5) 0.9457(5) 0.7524(3) 0.0404(14) Uani 1 1 d . . . . .
H21 H 0.461990 0.912290 0.798305 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4716(8) 0.8601(7) 0.7022(5) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.540446 0.802292 0.712680 0.113 Uiso 1 1 calc R U . . .
H22B H 0.485089 0.889616 0.656868 0.113 Uiso 1 1 calc R U . . .
H22C H 0.390176 0.832041 0.704151 0.113 Uiso 1 1 calc R U . . .
C23 C 0.3548(7) 1.0303(7) 0.7417(5) 0.076(3) Uani 1 1 d . . . . .
H23A H 0.353779 1.056880 0.694797 0.113 Uiso 1 1 calc R U . . .
H23B H 0.359274 1.089529 0.771907 0.113 Uiso 1 1 calc R U . . .
H23C H 0.277129 0.998786 0.751605 0.113 Uiso 1 1 calc R U . . .
C24 C 0.9158(6) 0.9553(5) 0.8405(3) 0.0398(14) Uani 1 1 d . . . . .
H24 H 0.903309 0.880966 0.854603 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0470(7) 0.9491(9) 0.8085(4) 0.092(3) Uani 1 1 d . . . . .
H25A H 1.060162 1.019775 0.790586 0.138 Uiso 1 1 calc R U . . .
H25B H 1.054370 0.898497 0.771673 0.138 Uiso 1 1 calc R U . . .
H25C H 1.111285 0.924838 0.842465 0.138 Uiso 1 1 calc R U . . .
C26 C 0.9062(9) 1.0201(8) 0.9033(4) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.819047 1.026884 0.921180 0.128 Uiso 1 1 calc R U . . .
H26B H 0.928661 1.091267 0.892439 0.128 Uiso 1 1 calc R U . . .
H26C H 0.964621 0.984371 0.937225 0.128 Uiso 1 1 calc R U . . .
B1 B 0.6092(6) 0.8774(5) 0.9061(3) 0.0271(12) Uani 1 1 d . . . . .
Li1 Li 0.4918(10) 0.7963(8) 1.0937(5) 0.045(3) Uani 1 1 d . . . . .
Si2 Si 0.98596(15) 0.49639(12) 0.44524(7) 0.0310(4) Uani 1 1 d . . . . .
N3 N 0.9291(4) 0.7525(3) 0.4285(2) 0.0253(9) Uani 1 1 d . . . . .
N4 N 0.9160(4) 0.6624(3) 0.3335(2) 0.0251(9) Uani 1 1 d . . . . .
C27 C 0.9272(5) 0.7869(4) 0.4960(3) 0.0249(11) Uani 1 1 d . . . . .
C28 C 1.0329(5) 0.8241(4) 0.5232(3) 0.0309(12) Uani 1 1 d . . . . .
C29 C 1.0240(6) 0.8599(5) 0.5890(3) 0.0380(13) Uani 1 1 d . . . . .
H29 H 1.094769 0.885454 0.608381 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9131(6) 0.8588(5) 0.6265(3) 0.0413(14) Uani 1 1 d . . . . .
H30 H 0.908701 0.883221 0.671447 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8098(6) 0.8227(5) 0.5995(3) 0.0394(14) Uani 1 1 d . . . . .
H31 H 0.734450 0.823150 0.625908 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8128(5) 0.7857(4) 0.5343(3) 0.0332(12) Uani 1 1 d . . . . .
C33 C 1.1530(5) 0.8262(4) 0.4810(3) 0.0341(12) Uani 1 1 d . . . . .
H33 H 1.125184 0.835878 0.433014 0.041 Uiso 1 1 calc R U . . .
C34 C 1.2227(6) 0.9196(5) 0.4951(4) 0.0482(16) Uani 1 1 d . . . . .
H34A H 1.161373 0.984651 0.498653 0.072 Uiso 1 1 calc R U . . .
H34B H 1.283069 0.928792 0.458276 0.072 Uiso 1 1 calc R U . . .
H34C H 1.268660 0.905771 0.537595 0.072 Uiso 1 1 calc R U . . .
C35 C 1.2419(6) 0.7217(5) 0.4849(4) 0.060(2) Uani 1 1 d . . . . .
H35A H 1.272056 0.708297 0.531187 0.090 Uiso 1 1 calc R U . . .
H35B H 1.314636 0.725862 0.454373 0.090 Uiso 1 1 calc R U . . .
H35C H 1.196629 0.663387 0.471597 0.090 Uiso 1 1 calc R U . . .
C36 C 0.6968(5) 0.7482(5) 0.5053(3) 0.0372(13) Uani 1 1 d . . . . .
H36 H 0.725107 0.708577 0.463595 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6015(6) 0.8449(6) 0.4834(4) 0.0557(19) Uani 1 1 d . . . . .
H37A H 0.569436 0.884681 0.523191 0.084 Uiso 1 1 calc R U . . .
H37B H 0.530439 0.820434 0.460285 0.084 Uiso 1 1 calc R U . . .
H37C H 0.643560 0.891381 0.452658 0.084 Uiso 1 1 calc R U . . .
C38 C 0.6353(6) 0.6732(5) 0.5509(4) 0.0532(18) Uani 1 1 d . . . . .
H38A H 0.697401 0.611023 0.562643 0.080 Uiso 1 1 calc R U . . .
H38B H 0.563630 0.649832 0.527759 0.080 Uiso 1 1 calc R U . . .
H38C H 0.604553 0.709858 0.592062 0.080 Uiso 1 1 calc R U . . .
C39 C 0.8970(5) 0.8242(4) 0.3748(3) 0.0290(11) Uani 1 1 d . . . . .
H39 H 0.883301 0.899746 0.377994 0.035 Uiso 1 1 calc R U . . .
C40 C 0.8884(5) 0.7712(4) 0.3184(3) 0.0287(11) Uani 1 1 d . . . . .
H40 H 0.867019 0.802370 0.275212 0.034 Uiso 1 1 calc R U . . .
C41 C 0.9111(5) 0.5825(4) 0.2845(2) 0.0264(11) Uani 1 1 d . . . . .
C42 C 1.0189(5) 0.5525(4) 0.2442(3) 0.0299(12) Uani 1 1 d . . . . .
C43 C 1.0160(6) 0.4694(5) 0.2004(3) 0.0427(15) Uani 1 1 d . . . . .
H43 H 1.087659 0.448237 0.172271 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9104(7) 0.4168(5) 0.1969(3) 0.0492(16) Uani 1 1 d . . . . .
H44 H 0.910184 0.359485 0.167039 0.059 Uiso 1 1 calc R U . . .
C45 C 0.8055(6) 0.4483(6) 0.2373(3) 0.0479(16) Uani 1 1 d . . . . .
H45 H 0.732482 0.413225 0.234087 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8047(5) 0.5297(5) 0.2821(3) 0.0333(12) Uani 1 1 d . . . . .
C47 C 1.1364(5) 0.6060(5) 0.2494(3) 0.0394(14) Uani 1 1 d . . . . .
H47 H 1.115077 0.669074 0.278728 0.047 Uiso 1 1 calc R U . . .
C48 C 1.1814(7) 0.6460(6) 0.1816(4) 0.0581(19) Uani 1 1 d . . . . .
H48A H 1.209560 0.585131 0.153042 0.087 Uiso 1 1 calc R U . . .
H48B H 1.252281 0.686424 0.188202 0.087 Uiso 1 1 calc R U . . .
H48C H 1.111463 0.692408 0.159687 0.087 Uiso 1 1 calc R U . . .
C49 C 1.2437(7) 0.5307(7) 0.2831(5) 0.072(2) Uani 1 1 d . . . . .
H49A H 1.213666 0.504514 0.326584 0.109 Uiso 1 1 calc R U . . .
H49B H 1.315977 0.569254 0.290219 0.109 Uiso 1 1 calc R U . . .
H49C H 1.270122 0.470207 0.253952 0.109 Uiso 1 1 calc R U . . .
C50 C 0.6894(6) 0.5610(6) 0.3268(3) 0.0465(16) Uani 1 1 d . . . . .
H50 H 0.720433 0.588090 0.369424 0.056 Uiso 1 1 calc R U . . .
C51 C 0.5983(8) 0.6503(7) 0.2956(5) 0.082(3) Uani 1 1 d . . . . .
H51A H 0.642411 0.712300 0.286235 0.123 Uiso 1 1 calc R U . . .
H51B H 0.527151 0.670042 0.326867 0.123 Uiso 1 1 calc R U . . .
H51C H 0.566033 0.626696 0.253390 0.123 Uiso 1 1 calc R U . . .
C52 C 0.6161(8) 0.4688(8) 0.3466(5) 0.092(3) Uani 1 1 d . . . . .
H52A H 0.569903 0.449551 0.307424 0.138 Uiso 1 1 calc R U . . .
H52B H 0.555758 0.490672 0.383047 0.138 Uiso 1 1 calc R U . . .
H52C H 0.675830 0.407003 0.361857 0.138 Uiso 1 1 calc R U . . .
B2 B 0.9437(5) 0.6436(4) 0.4045(3) 0.0247(12) Uani 1 1 d . . . . .
Li2 Li 0.9837(13) 0.6802(9) 0.6030(6) 0.057(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si1 2.223(3) 2_677 ?
Si1 B1 2.022(6) . ?
Si1 Li1 2.474(10) 2_677 ?
N1 C1 1.417(7) . ?
N1 C13 1.396(6) . ?
N1 B1 1.447(7) . ?
N2 C14 1.395(6) . ?
N2 C15 1.432(6) . ?
N2 B1 1.455(7) . ?
C1 C2 1.400(8) . ?
C1 C6 1.416(7) . ?
C1 Li1 2.469(12) . ?
C2 C3 1.403(8) . ?
C2 C7 1.517(8) . ?
C2 Li1 2.450(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(9) . ?
C3 Li1 2.400(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(9) . ?
C4 Li1 2.407(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(8) . ?
C5 Li1 2.412(13) . ?
C6 C10 1.529(8) . ?
C6 Li1 2.460(12) . ?
C7 H7 1.0000 . ?
C7 C8 1.547(9) . ?
C7 C9 1.521(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.531(8) . ?
C10 C12 1.515(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.347(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(7) . ?
C15 C20 1.401(7) . ?
C16 C17 1.390(8) . ?
C16 C21 1.521(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(8) . ?
C20 C24 1.524(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.491(10) . ?
C21 C23 1.527(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.516(9) . ?
C24 C26 1.507(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Si2 Si2 2.204(3) 2_766 ?
Si2 B2 2.004(6) . ?
Si2 Li2 2.435(11) 2_766 ?
N3 C27 1.418(7) . ?
N3 C39 1.394(6) . ?
N3 B2 1.459(7) . ?
N4 C40 1.392(6) . ?
N4 C41 1.429(7) . ?
N4 B2 1.450(7) . ?
C27 C28 1.399(7) . ?
C27 C32 1.426(7) . ?
C27 Li2 2.517(14) . ?
C28 C29 1.392(8) . ?
C28 C33 1.518(7) . ?
C28 Li2 2.481(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(8) . ?
C29 Li2 2.379(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(9) . ?
C30 Li2 2.339(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(8) . ?
C31 Li2 2.398(13) . ?
C32 C36 1.510(8) . ?
C32 Li2 2.498(14) . ?
C33 H33 1.0000 . ?
C33 C34 1.515(8) . ?
C33 C35 1.516(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.533(8) . ?
C36 C38 1.499(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.333(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(7) . ?
C41 C46 1.394(7) . ?
C42 C43 1.387(8) . ?
C42 C47 1.508(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(9) . ?
C46 C50 1.515(8) . ?
C47 H47 1.0000 . ?
C47 C48 1.517(8) . ?
C47 C49 1.529(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.508(11) . ?
C50 C52 1.528(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
Si1 Si1 Li1 117.3(3) 2_677 2_677 ?
B1 Si1 Si1 109.6(2) . 2_677 ?
B1 Si1 Li1 132.6(3) . 2_677 ?
C1 N1 B1 131.7(4) . . ?
C13 N1 C1 118.6(4) . . ?
C13 N1 B1 109.6(4) . . ?
C14 N2 C15 120.9(4) . . ?
C14 N2 B1 109.9(4) . . ?
C15 N2 B1 129.2(4) . . ?
N1 C1 Li1 129.9(4) . . ?
C2 C1 N1 119.4(5) . . ?
C2 C1 C6 121.8(5) . . ?
C2 C1 Li1 72.7(4) . . ?
C6 C1 N1 118.8(5) . . ?
C6 C1 Li1 73.0(4) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 C7 121.2(5) . . ?
C1 C2 Li1 74.2(4) . . ?
C3 C2 C7 120.1(5) . . ?
C3 C2 Li1 71.2(4) . . ?
C7 C2 Li1 123.0(5) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 Li1 75.2(4) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 Li1 73.6(4) . . ?
Li1 C3 H3 122.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 Li1 73.1(4) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 Li1 73.4(4) . . ?
Li1 C4 H4 125.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 Li1 73.0(4) . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C6 C5 Li1 75.3(4) . . ?
Li1 C5 H5 123.9 . . ?
C1 C6 C10 120.9(5) . . ?
C1 C6 Li1 73.7(4) . . ?
C5 C6 C1 117.5(5) . . ?
C5 C6 C10 121.4(5) . . ?
C5 C6 Li1 71.5(4) . . ?
C10 C6 Li1 121.3(4) . . ?
C2 C7 H7 108.4 . . ?
C2 C7 C8 109.9(5) . . ?
C2 C7 C9 111.0(5) . . ?
C8 C7 H7 108.4 . . ?
C9 C7 H7 108.4 . . ?
C9 C7 C8 110.8(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.1 . . ?
C6 C10 C11 112.1(5) . . ?
C11 C10 H10 107.1 . . ?
C12 C10 C6 112.7(5) . . ?
C12 C10 H10 107.1 . . ?
C12 C10 C11 110.4(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 125.3 . . ?
C14 C13 N1 109.5(4) . . ?
C14 C13 H13 125.3 . . ?
N2 C14 H14 125.6 . . ?
C13 C14 N2 108.7(4) . . ?
C13 C14 H14 125.6 . . ?
C16 C15 N2 118.6(5) . . ?
C20 C15 N2 119.5(5) . . ?
C20 C15 C16 121.9(5) . . ?
C15 C16 C21 120.8(5) . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 C21 121.4(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(6) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C24 121.1(5) . . ?
C19 C20 C15 117.5(5) . . ?
C19 C20 C24 121.4(5) . . ?
C16 C21 H21 107.7 . . ?
C16 C21 C23 112.0(6) . . ?
C22 C21 C16 111.5(5) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 110.1(6) . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.0 . . ?
C25 C24 C20 113.2(5) . . ?
C25 C24 H24 107.0 . . ?
C26 C24 C20 110.9(6) . . ?
C26 C24 H24 107.0 . . ?
C26 C24 C25 111.3(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 B1 Si1 133.7(4) . . ?
N1 B1 N2 102.3(4) . . ?
N2 B1 Si1 124.0(4) . . ?
C1 Li1 Si1 96.6(4) . 2_677 ?
C2 Li1 Si1 113.0(4) . 2_677 ?
C2 Li1 C1 33.1(2) . . ?
C2 Li1 C6 60.1(3) . . ?
C3 Li1 Si1 145.2(5) . 2_677 ?
C3 Li1 C1 59.3(3) . . ?
C3 Li1 C2 33.6(2) . . ?
C3 Li1 C4 33.4(3) . . ?
C3 Li1 C5 60.1(3) . . ?
C3 Li1 C6 70.8(4) . . ?
C4 Li1 Si1 163.6(5) . 2_677 ?
C4 Li1 C1 69.3(3) . . ?
C4 Li1 C2 59.6(3) . . ?
C4 Li1 C5 33.7(3) . . ?
C4 Li1 C6 59.9(3) . . ?
C5 Li1 Si1 131.8(5) . 2_677 ?
C5 Li1 C1 59.0(3) . . ?
C5 Li1 C2 70.2(3) . . ?
C5 Li1 C6 33.2(2) . . ?
C6 Li1 Si1 103.7(4) . 2_677 ?
C6 Li1 C1 33.4(2) . . ?
Si2 Si2 Li2 116.7(3) 2_766 2_766 ?
B2 Si2 Si2 110.54(19) . 2_766 ?
B2 Si2 Li2 132.7(3) . 2_766 ?
C27 N3 B2 128.4(4) . . ?
C39 N3 C27 121.4(4) . . ?
C39 N3 B2 109.6(4) . . ?
C40 N4 C41 122.9(4) . . ?
C40 N4 B2 110.9(4) . . ?
C41 N4 B2 126.2(4) . . ?
N3 C27 C32 117.9(5) . . ?
N3 C27 Li2 129.4(4) . . ?
C28 C27 N3 120.9(4) . . ?
C28 C27 C32 121.2(5) . . ?
C28 C27 Li2 72.4(4) . . ?
C32 C27 Li2 72.8(4) . . ?
C27 C28 C33 120.2(5) . . ?
C27 C28 Li2 75.1(4) . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 C33 121.4(5) . . ?
C29 C28 Li2 69.4(4) . . ?
C33 C28 Li2 127.2(5) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 Li2 77.4(4) . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.6 . . ?
C30 C29 Li2 71.3(5) . . ?
Li2 C29 H29 123.0 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 Li2 74.5(5) . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C31 C30 Li2 75.6(5) . . ?
Li2 C30 H30 121.4 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(5) . . ?
C30 C31 Li2 70.8(5) . . ?
C32 C31 H31 119.3 . . ?
C32 C31 Li2 77.6(4) . . ?
Li2 C31 H31 123.8 . . ?
C27 C32 C36 121.9(5) . . ?
C27 C32 Li2 74.2(4) . . ?
C31 C32 C27 117.7(5) . . ?
C31 C32 C36 120.4(5) . . ?
C31 C32 Li2 69.6(4) . . ?
C36 C32 Li2 128.1(5) . . ?
C28 C33 H33 106.2 . . ?
C34 C33 C28 113.6(5) . . ?
C34 C33 H33 106.2 . . ?
C34 C33 C35 111.0(5) . . ?
C35 C33 C28 113.0(5) . . ?
C35 C33 H33 106.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36 107.1 . . ?
C32 C36 C37 109.7(5) . . ?
C37 C36 H36 107.1 . . ?
C38 C36 C32 114.3(5) . . ?
C38 C36 H36 107.1 . . ?
C38 C36 C37 111.3(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39 125.0 . . ?
C40 C39 N3 109.9(4) . . ?
C40 C39 H39 125.0 . . ?
N4 C40 H40 125.8 . . ?
C39 C40 N4 108.4(5) . . ?
C39 C40 H40 125.8 . . ?
C42 C41 N4 118.7(5) . . ?
C46 C41 N4 119.5(4) . . ?
C46 C41 C42 121.5(5) . . ?
C41 C42 C47 121.4(5) . . ?
C43 C42 C41 118.0(5) . . ?
C43 C42 C47 120.6(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.3(6) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C50 121.4(5) . . ?
C45 C46 C41 118.5(5) . . ?
C45 C46 C50 120.1(5) . . ?
C42 C47 H47 107.8 . . ?
C42 C47 C48 112.6(5) . . ?
C42 C47 C49 110.8(5) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 109.9(6) . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.1 . . ?
C46 C50 C52 114.2(6) . . ?
C51 C50 C46 112.2(5) . . ?
C51 C50 H50 107.1 . . ?
C51 C50 C52 108.6(6) . . ?
C52 C50 H50 107.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 B2 Si2 136.4(4) . . ?
N4 B2 Si2 122.3(4) . . ?
N4 B2 N3 101.2(4) . . ?
Si2 Li2 C27 97.8(4) 2_766 . ?
Si2 Li2 C28 113.7(5) 2_766 . ?
Si2 Li2 C32 105.0(5) 2_766 . ?
C28 Li2 C27 32.5(2) . . ?
C28 Li2 C32 59.2(3) . . ?
C29 Li2 Si2 145.3(6) . 2_766 ?
C29 Li2 C27 58.6(3) . . ?
C29 Li2 C28 33.2(2) . . ?
C29 Li2 C31 60.1(3) . . ?
C29 Li2 C32 70.0(4) . . ?
C30 Li2 Si2 164.5(6) . 2_766 ?
C30 Li2 C27 69.3(4) . . ?
C30 Li2 C28 60.0(3) . . ?
C30 Li2 C29 34.1(3) . . ?
C30 Li2 C31 33.6(3) . . ?
C30 Li2 C32 59.5(3) . . ?
C31 Li2 Si2 132.2(6) . 2_766 ?
C31 Li2 C27 58.6(3) . . ?
C31 Li2 C28 69.9(4) . . ?
C31 Li2 C32 32.8(3) . . ?
C32 Li2 C27 33.0(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
N1 C1 C2 C3 -175.7(5) . . . . ?
N1 C1 C2 C7 7.3(8) . . . . ?
N1 C1 C2 Li1 126.6(5) . . . . ?
N1 C1 C6 C5 175.0(5) . . . . ?
N1 C1 C6 C10 -9.6(7) . . . . ?
N1 C1 C6 Li1 -126.7(5) . . . . ?
N1 C13 C14 N2 0.4(7) . . . . ?
N2 C15 C16 C17 178.7(5) . . . . ?
N2 C15 C16 C21 -1.7(7) . . . . ?
N2 C15 C20 C19 -178.9(5) . . . . ?
N2 C15 C20 C24 -0.7(7) . . . . ?
C1 N1 C13 C14 -178.2(5) . . . . ?
C1 N1 B1 Si1 -1.6(10) . . . . ?
C1 N1 B1 N2 177.9(5) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C1 C2 C3 Li1 -59.1(5) . . . . ?
C1 C2 C7 C8 -112.3(6) . . . . ?
C1 C2 C7 C9 124.7(6) . . . . ?
C1 C6 C10 C11 76.0(7) . . . . ?
C1 C6 C10 C12 -158.7(5) . . . . ?
C2 C1 C6 C5 -2.0(8) . . . . ?
C2 C1 C6 C10 173.4(5) . . . . ?
C2 C1 C6 Li1 56.3(5) . . . . ?
C2 C3 C4 C5 -2.8(9) . . . . ?
C2 C3 C4 Li1 -61.1(6) . . . . ?
C3 C2 C7 C8 70.7(7) . . . . ?
C3 C2 C7 C9 -52.2(8) . . . . ?
C3 C4 C5 C6 2.1(9) . . . . ?
C3 C4 C5 Li1 -58.1(6) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C4 C5 C6 C10 -175.0(5) . . . . ?
C4 C5 C6 Li1 -59.1(6) . . . . ?
C5 C6 C10 C11 -108.8(6) . . . . ?
C5 C6 C10 C12 16.5(8) . . . . ?
C6 C1 C2 C3 1.2(8) . . . . ?
C6 C1 C2 C7 -175.8(5) . . . . ?
C6 C1 C2 Li1 -56.4(5) . . . . ?
C7 C2 C3 C4 178.2(6) . . . . ?
C7 C2 C3 Li1 117.9(6) . . . . ?
C13 N1 C1 C2 75.0(7) . . . . ?
C13 N1 C1 C6 -102.0(6) . . . . ?
C13 N1 C1 Li1 166.6(5) . . . . ?
C13 N1 B1 Si1 -178.4(5) . . . . ?
C13 N1 B1 N2 1.1(6) . . . . ?
C14 N2 C15 C16 98.6(6) . . . . ?
C14 N2 C15 C20 -82.1(6) . . . . ?
C14 N2 B1 Si1 178.6(4) . . . . ?
C14 N2 B1 N1 -0.9(6) . . . . ?
C15 N2 C14 C13 -177.9(5) . . . . ?
C15 N2 B1 Si1 -3.2(8) . . . . ?
C15 N2 B1 N1 177.2(5) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C15 C16 C21 C22 -93.8(7) . . . . ?
C15 C16 C21 C23 142.3(6) . . . . ?
C15 C20 C24 C25 142.4(7) . . . . ?
C15 C20 C24 C26 -91.7(7) . . . . ?
C16 C15 C20 C19 0.4(8) . . . . ?
C16 C15 C20 C24 178.6(5) . . . . ?
C16 C17 C18 C19 0.6(9) . . . . ?
C17 C16 C21 C22 85.8(8) . . . . ?
C17 C16 C21 C23 -38.1(8) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C18 C19 C20 C15 0.3(8) . . . . ?
C18 C19 C20 C24 -177.9(5) . . . . ?
C19 C20 C24 C25 -39.4(9) . . . . ?
C19 C20 C24 C26 86.4(7) . . . . ?
C20 C15 C16 C17 -0.6(8) . . . . ?
C20 C15 C16 C21 179.0(5) . . . . ?
C21 C16 C17 C18 -179.5(6) . . . . ?
B1 N1 C1 C2 -101.5(7) . . . . ?
B1 N1 C1 C6 81.4(7) . . . . ?
B1 N1 C1 Li1 -10.0(9) . . . . ?
B1 N1 C13 C14 -1.0(7) . . . . ?
B1 N2 C14 C13 0.4(6) . . . . ?
B1 N2 C15 C16 -79.3(7) . . . . ?
B1 N2 C15 C20 100.0(6) . . . . ?
Li1 C1 C2 C3 57.6(5) . . . . ?
Li1 C1 C2 C7 -119.3(6) . . . . ?
Li1 C1 C6 C5 -58.3(5) . . . . ?
Li1 C1 C6 C10 117.1(5) . . . . ?
Li1 C2 C3 C4 60.4(6) . . . . ?
Li1 C2 C7 C8 156.9(5) . . . . ?
Li1 C2 C7 C9 34.0(8) . . . . ?
Li1 C3 C4 C5 58.3(6) . . . . ?
Li1 C4 C5 C6 60.2(6) . . . . ?
Li1 C5 C6 C1 59.4(5) . . . . ?
Li1 C5 C6 C10 -115.9(5) . . . . ?
Li1 C6 C10 C11 164.8(5) . . . . ?
Li1 C6 C10 C12 -69.9(7) . . . . ?
N3 C27 C28 C29 178.0(5) . . . . ?
N3 C27 C28 C33 -1.2(7) . . . . ?
N3 C27 C28 Li2 -125.9(5) . . . . ?
N3 C27 C32 C31 -177.9(5) . . . . ?
N3 C27 C32 C36 0.7(7) . . . . ?
N3 C27 C32 Li2 126.0(5) . . . . ?
N3 C39 C40 N4 -0.6(6) . . . . ?
N4 C41 C42 C43 175.3(5) . . . . ?
N4 C41 C42 C47 -2.7(7) . . . . ?
N4 C41 C46 C45 -176.0(5) . . . . ?
N4 C41 C46 C50 4.8(8) . . . . ?
C27 N3 C39 C40 -171.1(5) . . . . ?
C27 N3 B2 Si2 -8.5(9) . . . . ?
C27 N3 B2 N4 170.6(4) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C27 C28 C29 Li2 59.0(6) . . . . ?
C27 C28 C33 C34 145.3(5) . . . . ?
C27 C28 C33 C35 -87.0(7) . . . . ?
C27 C32 C36 C37 -100.4(6) . . . . ?
C27 C32 C36 C38 133.9(6) . . . . ?
C28 C27 C32 C31 0.1(8) . . . . ?
C28 C27 C32 C36 178.6(5) . . . . ?
C28 C27 C32 Li2 -56.0(5) . . . . ?
C28 C29 C30 C31 -0.3(9) . . . . ?
C28 C29 C30 Li2 62.1(6) . . . . ?
C29 C28 C33 C34 -33.8(8) . . . . ?
C29 C28 C33 C35 93.9(7) . . . . ?
C29 C30 C31 C32 0.5(9) . . . . ?
C29 C30 C31 Li2 61.8(6) . . . . ?
C30 C31 C32 C27 -0.4(9) . . . . ?
C30 C31 C32 C36 -178.9(6) . . . . ?
C30 C31 C32 Li2 58.1(6) . . . . ?
C31 C32 C36 C37 78.1(7) . . . . ?
C31 C32 C36 C38 -47.6(8) . . . . ?
C32 C27 C28 C29 0.1(8) . . . . ?
C32 C27 C28 C33 -179.0(5) . . . . ?
C32 C27 C28 Li2 56.2(5) . . . . ?
C33 C28 C29 C30 179.1(5) . . . . ?
C33 C28 C29 Li2 -121.8(6) . . . . ?
C39 N3 C27 C28 -86.5(6) . . . . ?
C39 N3 C27 C32 91.5(6) . . . . ?
C39 N3 C27 Li2 -178.5(5) . . . . ?
C39 N3 B2 Si2 -179.5(5) . . . . ?
C39 N3 B2 N4 -0.4(5) . . . . ?
C40 N4 C41 C42 86.3(6) . . . . ?
C40 N4 C41 C46 -99.5(6) . . . . ?
C40 N4 B2 Si2 179.3(4) . . . . ?
C40 N4 B2 N3 0.1(5) . . . . ?
C41 N4 C40 C39 177.8(4) . . . . ?
C41 N4 B2 Si2 1.9(7) . . . . ?
C41 N4 B2 N3 -177.4(4) . . . . ?
C41 C42 C43 C44 -0.6(9) . . . . ?
C41 C42 C47 C48 -128.1(6) . . . . ?
C41 C42 C47 C49 108.4(7) . . . . ?
C41 C46 C50 C51 86.3(7) . . . . ?
C41 C46 C50 C52 -149.6(6) . . . . ?
C42 C41 C46 C45 -2.0(8) . . . . ?
C42 C41 C46 C50 178.8(5) . . . . ?
C42 C43 C44 C45 0.7(10) . . . . ?
C43 C42 C47 C48 54.0(8) . . . . ?
C43 C42 C47 C49 -69.6(7) . . . . ?
C43 C44 C45 C46 -1.5(10) . . . . ?
C44 C45 C46 C41 2.1(9) . . . . ?
C44 C45 C46 C50 -178.7(6) . . . . ?
C45 C46 C50 C51 -92.9(8) . . . . ?
C45 C46 C50 C52 31.3(9) . . . . ?
C46 C41 C42 C43 1.3(8) . . . . ?
C46 C41 C42 C47 -176.8(5) . . . . ?
C47 C42 C43 C44 177.5(6) . . . . ?
B2 N3 C27 C28 103.5(6) . . . . ?
B2 N3 C27 C32 -78.6(6) . . . . ?
B2 N3 C27 Li2 11.5(8) . . . . ?
B2 N3 C39 C40 0.6(6) . . . . ?
B2 N4 C40 C39 0.3(6) . . . . ?
B2 N4 C41 C42 -96.5(6) . . . . ?
B2 N4 C41 C46 77.6(6) . . . . ?
Li2 C27 C28 C29 -56.1(5) . . . . ?
Li2 C27 C28 C33 124.7(6) . . . . ?
Li2 C27 C32 C31 56.1(5) . . . . ?
Li2 C27 C32 C36 -125.4(6) . . . . ?
Li2 C28 C29 C30 -59.0(6) . . . . ?
Li2 C28 C33 C34 -120.7(6) . . . . ?
Li2 C28 C33 C35 7.0(8) . . . . ?
Li2 C29 C30 C31 -62.4(6) . . . . ?
Li2 C30 C31 C32 -61.3(6) . . . . ?
Li2 C31 C32 C27 -58.5(5) . . . . ?
Li2 C31 C32 C36 123.0(6) . . . . ?
Li2 C32 C36 C37 165.1(6) . . . . ?
Li2 C32 C36 C38 39.3(8) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.294
_oxdiff_exptl_absorpt_empirical_full_min 0.398
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69(7)
2 0.191(15)
3 0.12(7)

