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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crl42-892_re
_database_code_depnum_ccdc_archive 'CCDC 2027305'
loop_
_audit_author_name
_audit_author_address
'Taiki Morita'
;Tokyo Institute of Technology 
Japan
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 B Cl N2 O2 Si'
_chemical_formula_sum            'C16 H18 B Cl N2 O2 Si'
_chemical_formula_weight         344.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0522(6)
_cell_length_b                   12.5940(4)
_cell_length_c                   10.8967(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.750(4)
_cell_angle_gamma                90
_cell_volume                     1696.13(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7304
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.6650
_cell_measurement_theta_min      3.6630
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.958
_diffrn_reflns_theta_min         3.576
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -59.00   0.50    1.00    --  -42.05 -50.00 -12.00   52
  2  ω    -20.00   5.00   0.50    1.00    --  -42.05  19.00 -60.00   50
  3  ω    -60.00 -33.00   0.50    1.00    -- -102.00  61.00   0.00   54
  4  ω    -53.00 -28.00   0.50    1.00    -- -102.00  61.00 -30.00   50
  5  ω    -65.00 -39.00   0.50    1.00    -- -102.00  61.00 -90.00   52
  6  ω   -103.00 -65.00   0.50    1.00    -- -102.00  77.00-180.00   76
  7  ω   -175.00-129.00   0.50    1.00    -- -102.00 -50.00 -12.00   92
  8  ω   -172.00 -84.00   0.50    1.00    -- -102.00 -94.00  90.00  176
  9  ω    -53.00 -27.00   0.50    1.00    -- -102.00  50.00 134.00   52
 10  ω    -69.00 -44.00   0.50    1.00    -- -102.00  61.00 120.00   50
 11  ω    -31.00  50.00   0.50    1.00    --   42.05 -50.00 -12.00  162
 12  ω     18.00  57.00   0.50    1.00    --   42.05-125.00 -90.00   78
 13  ω     65.00  94.00   0.50    1.00    --   42.05-125.00 -90.00   58
 14  ω     32.00  59.00   0.50    1.00    --  106.13 -50.00 -12.00   54
 15  ω     33.00  98.00   0.50    1.00    --  106.13 -77.00   0.00  130
 16  ω     65.00  92.00   0.50    1.00    --  106.13 -94.00 -30.00   54
 17  ω     35.00  87.00   0.50    1.00    --  106.13 -94.00 -60.00  104
 18  ω     39.00  69.00   0.50    1.00    --  106.13 -61.00-150.00   60
 19  ω     34.00  59.00   0.50    1.00    --  106.13 -61.00-120.00   50
 20  ω     35.00  61.00   0.50    1.00    --  106.13 -94.00 -30.00   52
 21  ω     42.00  71.00   0.50    1.00    --  106.13 -61.00 120.00   58
 22  ω     20.00 117.00   0.50    1.00    --   42.05  50.00 134.00  194
 23  ω    103.00 173.00   0.50    1.00    --  106.13  50.00 134.00  140
 24  ω    127.00 174.00   0.50    1.00    --  106.13  45.00  60.00   94
 25  ω     93.00 118.00   0.50    1.00    --  106.13  45.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1184878000
_diffrn_orient_matrix_UB_12      0.0354645000
_diffrn_orient_matrix_UB_13      -0.0610159000
_diffrn_orient_matrix_UB_21      0.0320476000
_diffrn_orient_matrix_UB_22      0.0657008000
_diffrn_orient_matrix_UB_23      -0.1013512000
_diffrn_orient_matrix_UB_31      -0.0216993000
_diffrn_orient_matrix_UB_32      -0.0968992000
_diffrn_orient_matrix_UB_33      -0.0909637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3195
_reflns_number_total             3362
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.081
_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)+(0.0685P)²+1.2028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14)
2.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
2.c X=CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.20500(4) 0.75328(4) 0.89638(5) 0.02696(15) Uani 1 1 d . . . . .
Si1 Si 0.86437(4) 0.84369(4) 0.47674(4) 0.01751(14) Uani 1 1 d . . . . .
O O 0.66468(10) 0.90579(10) 0.58263(12) 0.0200(3) Uani 1 1 d . . . . .
O2 O 0.60974(10) 0.48810(10) 0.43405(12) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.629828 0.446141 0.497202 0.035 Uiso 1 1 calc R U . . .
N3 N 0.57348(12) 0.64022(11) 0.54494(14) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.523418 0.604325 0.565377 0.021 Uiso 1 1 calc R U . . .
N2 N 0.58329(12) 0.91497(12) 0.64057(15) 0.0207(3) Uani 1 1 d . . . . .
C3 C 0.66954(13) 0.80203(13) 0.54699(16) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.59190(14) 0.74536(13) 0.57828(16) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.73126(14) 0.65527(13) 0.45496(16) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.37207(14) 0.68934(14) 0.81918(16) 0.0194(3) Uani 1 1 d . . . . .
H6 H 0.367516 0.623427 0.859514 0.023 Uiso 1 1 calc R U . . .
C7 C 0.80514(14) 0.60078(14) 0.39573(16) 0.0190(3) Uani 1 1 d . . . . .
H7 H 0.827215 0.639551 0.333756 0.023 Uiso 1 1 calc R U . . .
C8 C 0.54146(13) 0.81967(14) 0.63879(16) 0.0171(3) Uani 1 1 d . . . . .
C9 C 0.45600(13) 0.80201(14) 0.69815(15) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.38295(14) 0.88270(14) 0.69845(17) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.386216 0.948434 0.657106 0.025 Uiso 1 1 calc R U . . .
C11 C 0.45015(14) 0.70580(14) 0.75922(16) 0.0184(3) Uani 1 1 d . . . . .
H11 H 0.500152 0.650831 0.759858 0.022 Uiso 1 1 calc R U . . .
C12 C 0.74527(14) 0.76157(13) 0.48874(16) 0.0170(3) Uani 1 1 d . . . . .
C13 C 0.84793(16) 0.86788(15) 0.30271(18) 0.0251(4) Uani 1 1 d . . . . .
H13A H 0.868710 0.803936 0.265199 0.038 Uiso 1 1 calc R U . . .
H13B H 0.894228 0.927242 0.295561 0.038 Uiso 1 1 calc R U . . .
H13C H 0.772215 0.885176 0.255866 0.038 Uiso 1 1 calc R U . . .
C14 C 0.30555(15) 0.86719(15) 0.75898(18) 0.0229(4) Uani 1 1 d . . . . .
H14 H 0.255803 0.922136 0.759454 0.027 Uiso 1 1 calc R U . . .
C15 C 0.30129(14) 0.77108(15) 0.81870(17) 0.0201(4) Uani 1 1 d . . . . .
C16 C 0.84246(16) 0.50335(16) 0.4220(2) 0.0290(4) Uani 1 1 d . . . . .
H16A H 0.822406 0.461796 0.483410 0.035 Uiso 1 1 calc R U . . .
H16B H 0.889425 0.474645 0.379587 0.035 Uiso 1 1 calc R U . . .
C17 C 0.99352(16) 0.77116(17) 0.5574(2) 0.0314(4) Uani 1 1 d . . . . .
H17A H 0.998706 0.754987 0.647168 0.047 Uiso 1 1 calc R U . . .
H17B H 1.054939 0.815599 0.556599 0.047 Uiso 1 1 calc R U . . .
H17C H 0.994604 0.704891 0.510700 0.047 Uiso 1 1 calc R U . . .
C18 C 0.87070(16) 0.97337(16) 0.5606(2) 0.0281(4) Uani 1 1 d . . . . .
H18A H 0.805832 1.014952 0.516486 0.042 Uiso 1 1 calc R U . . .
H18B H 0.935117 1.012429 0.558708 0.042 Uiso 1 1 calc R U . . .
H18C H 0.874478 0.961053 0.650742 0.042 Uiso 1 1 calc R U . . .
B1 B 0.63682(16) 0.59045(15) 0.47675(18) 0.0181(4) 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
Cl1 C15 1.7408(18) . ?
Si1 C12 1.9063(18) . ?
Si1 C13 1.8637(19) . ?
Si1 C17 1.870(2) . ?
Si1 C18 1.860(2) . ?
O N2 1.4042(18) . ?
O C3 1.371(2) . ?
O2 H2 0.8400 . ?
O2 B1 1.377(2) . ?
N3 H3 0.8800 . ?
N3 C4 1.374(2) . ?
N3 B1 1.423(2) . ?
N2 C8 1.316(2) . ?
C3 C4 1.369(2) . ?
C3 C12 1.429(2) . ?
C4 C8 1.422(2) . ?
C5 C7 1.489(2) . ?
C5 C12 1.385(2) . ?
C5 B1 1.559(2) . ?
C6 H6 0.9500 . ?
C6 C11 1.392(2) . ?
C6 C15 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C16 1.317(3) . ?
C8 C9 1.475(2) . ?
C9 C10 1.394(2) . ?
C9 C11 1.396(2) . ?
C10 H10 0.9500 . ?
C10 C14 1.386(2) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C13 Si1 C12 109.19(8) . . ?
C13 Si1 C17 110.47(10) . . ?
C17 Si1 C12 109.55(8) . . ?
C18 Si1 C12 110.56(8) . . ?
C18 Si1 C13 109.19(9) . . ?
C18 Si1 C17 107.88(10) . . ?
C3 O N2 108.45(12) . . ?
B1 O2 H2 109.5 . . ?
C4 N3 H3 120.6 . . ?
C4 N3 B1 118.76(15) . . ?
B1 N3 H3 120.6 . . ?
C8 N2 O 106.77(13) . . ?
O C3 C12 124.57(15) . . ?
C4 C3 O 108.73(14) . . ?
C4 C3 C12 126.69(16) . . ?
N3 C4 C8 133.55(16) . . ?
C3 C4 N3 121.15(16) . . ?
C3 C4 C8 105.21(15) . . ?
C7 C5 B1 118.59(15) . . ?
C12 C5 C7 120.81(15) . . ?
C12 C5 B1 120.60(15) . . ?
C11 C6 H6 120.8 . . ?
C15 C6 H6 120.8 . . ?
C15 C6 C11 118.47(16) . . ?
C5 C7 H7 117.3 . . ?
C16 C7 C5 125.50(16) . . ?
C16 C7 H7 117.3 . . ?
N2 C8 C4 110.81(15) . . ?
N2 C8 C9 119.97(15) . . ?
C4 C8 C9 129.20(16) . . ?
C10 C9 C8 120.35(16) . . ?
C10 C9 C11 119.28(16) . . ?
C11 C9 C8 120.32(15) . . ?
C9 C10 H10 119.9 . . ?
C14 C10 C9 120.13(17) . . ?
C14 C10 H10 119.9 . . ?
C6 C11 C9 120.91(16) . . ?
C6 C11 H11 119.5 . . ?
C9 C11 H11 119.5 . . ?
C3 C12 Si1 122.18(13) . . ?
C5 C12 Si1 123.17(13) . . ?
C5 C12 C3 114.31(15) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 120.2 . . ?
C15 C14 C10 119.50(16) . . ?
C15 C14 H14 120.2 . . ?
C6 C15 Cl1 119.23(14) . . ?
C6 C15 C14 121.71(16) . . ?
C14 C15 Cl1 119.06(14) . . ?
C7 C16 H16A 120.0 . . ?
C7 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 B1 N3 117.36(16) . . ?
O2 B1 C5 124.63(16) . . ?
N3 B1 C5 118.01(16) . . ?

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
O N2 C8 C4 -0.99(18) . . . . ?
O N2 C8 C9 177.50(14) . . . . ?
O C3 C4 N3 175.35(14) . . . . ?
O C3 C4 C8 -1.76(18) . . . . ?
O C3 C12 Si1 9.7(2) . . . . ?
O C3 C12 C5 -176.83(15) . . . . ?
N3 C4 C8 N2 -174.85(17) . . . . ?
N3 C4 C8 C9 6.8(3) . . . . ?
N2 O C3 C4 1.23(18) . . . . ?
N2 O C3 C12 -177.86(15) . . . . ?
N2 C8 C9 C10 31.7(2) . . . . ?
N2 C8 C9 C11 -145.75(17) . . . . ?
C3 O N2 C8 -0.14(17) . . . . ?
C3 C4 C8 N2 1.73(19) . . . . ?
C3 C4 C8 C9 -176.58(16) . . . . ?
C4 N3 B1 O2 -174.05(15) . . . . ?
C4 N3 B1 C5 5.6(2) . . . . ?
C4 C3 C12 Si1 -169.27(14) . . . . ?
C4 C3 C12 C5 4.2(3) . . . . ?
C4 C8 C9 C10 -150.17(18) . . . . ?
C4 C8 C9 C11 32.4(3) . . . . ?
C7 C5 C12 Si1 -5.3(2) . . . . ?
C7 C5 C12 C3 -178.74(15) . . . . ?
C7 C5 B1 O2 -6.4(3) . . . . ?
C7 C5 B1 N3 173.89(15) . . . . ?
C8 C9 C10 C14 -177.38(16) . . . . ?
C8 C9 C11 C6 177.95(15) . . . . ?
C9 C10 C14 C15 -0.1(3) . . . . ?
C10 C9 C11 C6 0.5(2) . . . . ?
C10 C14 C15 Cl1 179.08(14) . . . . ?
C10 C14 C15 C6 -0.4(3) . . . . ?
C11 C6 C15 Cl1 -178.52(13) . . . . ?
C11 C6 C15 C14 0.9(3) . . . . ?
C11 C9 C10 C14 0.1(3) . . . . ?
C12 C3 C4 N3 -5.6(3) . . . . ?
C12 C3 C4 C8 177.32(16) . . . . ?
C12 C5 C7 C16 140.20(19) . . . . ?
C12 C5 B1 O2 172.87(16) . . . . ?
C12 C5 B1 N3 -6.8(2) . . . . ?
C15 C6 C11 C9 -1.0(3) . . . . ?
B1 N3 C4 C3 0.0(2) . . . . ?
B1 N3 C4 C8 176.16(18) . . . . ?
B1 C5 C7 C16 -40.5(3) . . . . ?
B1 C5 C12 Si1 175.41(12) . . . . ?
B1 C5 C12 C3 2.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.502
####################################################################### 
# 
# 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_crl42883
_database_code_depnum_ccdc_archive 'CCDC 2027304'
loop_
_audit_author_name
_audit_author_address
'Taiki Morita'
;Tokyo Institute of Technology 
Japan
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 B Cl N2 O3 Si'
_chemical_formula_sum            'C16 H20 B Cl N2 O3 Si'
_chemical_formula_weight         362.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.2669(3)
_cell_length_b                   12.8020(4)
_cell_length_c                   14.8879(4)
_cell_angle_alpha                65.941(3)
_cell_angle_beta                 89.968(2)
_cell_angle_gamma                88.770(2)
_cell_volume                     1786.34(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18278
_cell_measurement_temperature    90
_cell_measurement_theta_max      74.9710
_cell_measurement_theta_min      3.8350
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22024
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.993
_diffrn_reflns_theta_min         3.251
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  31.00   0.50    1.00    --  -42.05  19.00  30.00  110
  2  ω      5.00  39.00   0.50    1.00    --  -42.05  19.00 -30.00   68
  3  ω      0.00  25.00   0.50    1.00    --  -42.05  57.00  30.00   50
  4  ω    -67.00 -28.00   0.50    1.00    -- -102.00 103.00-133.00   78
  5  ω    -58.00 -32.00   0.50    1.00    -- -102.00  61.00-180.00   52
  6  ω    -64.00 -38.00   0.50    1.00    -- -102.00 125.00-120.00   52
  7  ω    -81.00 -17.00   0.50    1.00    --  -42.05 103.00-133.00  128
  8  ω     -1.00  32.00   0.50    1.00    --   42.05-103.00 124.00   66
  9  ω    -31.00  62.00   0.50    1.00    --   42.05 -57.00 150.00  186
 10  ω     58.00 140.00   0.50    1.00    --  106.13  15.00  90.00  164
 11  ω    147.00 178.00   0.50    1.00    --  106.13  15.00  90.00   62
 12  ω    110.00 168.00   0.50    1.00    --  106.13  45.00 -60.00  116
 13  ω     89.00 176.00   0.50    1.00    --  106.13 103.00-133.00  174
 14  ω     83.00 177.00   0.50    1.00    --  106.13  61.00 -30.00  188
 15  ω    117.00 171.00   0.50    1.00    --  106.13 125.00  90.00  108
 16  ω     72.00 107.00   0.50    1.00    --  106.13 -77.00-150.00   70
 17  ω     80.00 105.00   0.50    1.00    --  106.13 -94.00-120.00   50
 18  ω     37.00  99.00   0.50    1.00    --  106.13 -94.00-180.00  124
 19  ω     33.00  73.00   0.50    1.00    --  106.13 -61.00-150.00   80
 20  ω     35.00  68.00   0.50    1.00    --  106.13 -61.00 -90.00   66
 21  ω     41.00  66.00   0.50    1.00    --  106.13 -94.00-120.00   50
 22  ω     33.00  69.00   0.50    1.00    --  106.13 -61.00 -30.00   72
 23  ω     46.00  72.00   0.50    1.00    --  106.13 -77.00  30.00   52
 24  ω     46.00 105.00   0.50    1.00    --  106.13 -94.00  30.00  118
 25  ω     70.00 104.00   0.50    1.00    --  106.13 -77.00  90.00   68
 26  ω     80.00 105.00   0.50    1.00    --  106.13 -94.00 120.00   50
 27  ω     74.00 101.00   0.50    1.00    --  106.13-103.00 124.00   54
 28  ω     54.00 109.00   0.50    1.00    --  106.13-125.00  30.00  110
 29  ω     44.00  69.00   0.50    1.00    --  106.13 -94.00 120.00   50
 30  ω     37.00  62.00   0.50    1.00    --  106.13 -77.00  90.00   50
 31  ω    -38.00  21.00   0.50    1.00    --   42.05 -19.00  90.00  118
 32  ω    -37.00  27.00   0.50    1.00    --   42.05 -19.00-150.00  128
 33  ω   -107.00 -73.00   0.50    1.00    -- -102.00 103.00-133.00   68
 34  ω   -112.00 -80.00   0.50    1.00    -- -102.00 125.00-120.00   64
 35  ω    -63.00 -37.00   0.50    1.00    -- -102.00  61.00   0.00   52
 36  ω    -92.00 -54.00   0.50    1.00    -- -102.00 -15.00  60.00   76
 37  ω   -111.00 -86.00   0.50    1.00    -- -102.00-103.00 124.00   50
 38  ω   -105.00 -26.00   0.50    1.00    --  -42.05 -57.00  60.00  158
 39  ω   -143.00 -78.00   0.50    1.00    -- -102.00 -30.00-180.00  130
 40  ω   -175.00-149.00   0.50    1.00    -- -102.00 -30.00-180.00   52
 41  ω   -173.00 -96.00   0.50    1.00    -- -102.00 -15.00  60.00  154
 42  ω   -163.00-108.00   0.50    1.00    -- -102.00 -94.00  60.00  110
 43  ω   -107.00 -35.00   0.50    1.00    -- -102.00 107.00  39.91  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0274695000
_diffrn_orient_matrix_UB_12      -0.0768626000
_diffrn_orient_matrix_UB_13      0.1085225000
_diffrn_orient_matrix_UB_21      0.0826040000
_diffrn_orient_matrix_UB_22      -0.0973131000
_diffrn_orient_matrix_UB_23      -0.0086561000
_diffrn_orient_matrix_UB_31      0.1222684000
_diffrn_orient_matrix_UB_32      0.0447128000
_diffrn_orient_matrix_UB_33      0.0314784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6824
_reflns_number_total             7092
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+2.2721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 N33(H33), N9(H9), C12(H12), C35(H35), C11(H11), C14(H14), C15(H15), C36(H36),
 C39(H39), C38(H38)
2.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C23(H23A,
 H23B,H23C)
2.d Idealised tetrahedral OH refined as rotating group:
 O48(H48), O46(H46), O22(H22), O24(H24)
;
_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
Cl2 Cl 0.41945(5) 0.30653(4) 0.23676(3) 0.02425(12) Uani 1 1 d . . . . .
Si1 Si 0.25344(5) 0.45311(4) 0.91085(4) 0.01559(12) Uani 1 1 d . . . . .
Cl1 Cl 0.07741(6) 0.77126(5) 0.25690(4) 0.03433(14) Uani 1 1 d . . . . .
Si2 Si 0.24323(5) 0.95241(4) 0.91194(4) 0.01694(12) Uani 1 1 d . . . . .
O51 O 0.39011(13) 0.35114(11) 0.76252(10) 0.0179(3) Uiso 1 1 d . . . . .
O48 O 0.58066(13) 1.01952(12) 0.60485(10) 0.0202(3) Uani 1 1 d . . . . .
H48 H 0.617077 1.057531 0.631852 0.030 Uiso 1 1 calc R U . . .
O52 O 0.10291(14) 0.86201(12) 0.76180(10) 0.0213(3) Uiso 1 1 d . . . . .
O46 O 0.59713(13) 1.11311(12) 0.74025(10) 0.0204(3) Uani 1 1 d . . . . .
H46 H 0.547871 1.171106 0.725177 0.031 Uiso 1 1 calc R U . . .
O22 O -0.10228(13) 0.63401(12) 0.73399(11) 0.0212(3) Uani 1 1 d . . . . .
H22 H -0.058080 0.692476 0.722529 0.032 Uiso 1 1 calc R U . . .
O24 O -0.07434(14) 0.55714(14) 0.59044(11) 0.0243(3) Uani 1 1 d . . . . .
H24 H -0.113488 0.591385 0.620469 0.036 Uiso 1 1 calc R U . . .
N33 N 0.37570(16) 0.93257(14) 0.60542(12) 0.0177(3) Uani 1 1 d . . . . .
H33 H 0.394403 0.929305 0.548912 0.021 Uiso 1 1 calc R U . . .
N9 N 0.13046(16) 0.46292(15) 0.59210(12) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.114455 0.466607 0.532806 0.024 Uiso 1 1 calc R U . . .
N35 N 0.05641(17) 0.82806(15) 0.68962(13) 0.0225(4) Uani 1 1 d . . . . .
N34 N 0.43499(16) 0.31776(14) 0.68874(12) 0.0187(3) Uiso 1 1 d . . . . .
C29 C 0.22567(19) 0.90206(16) 0.73669(14) 0.0178(4) Uani 1 1 d . . . . .
C30 C 0.30604(19) 0.94314(16) 0.79416(13) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.19403(18) 0.45311(16) 0.78926(13) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.27347(18) 0.40902(16) 0.73224(14) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.25853(19) 0.89530(16) 0.64997(14) 0.0183(4) Uani 1 1 d . . . . .
C10 C 0.36582(18) 0.34155(17) 0.52377(14) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.24348(19) 0.41358(16) 0.64095(14) 0.0177(4) Uani 1 1 d . . . . .
C26 C 0.1491(2) 0.84784(17) 0.62366(15) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.07552(19) 0.49843(17) 0.74491(14) 0.0179(4) Uani 1 1 d . . . . .
C31 C 0.42721(19) 0.97694(16) 0.75410(14) 0.0169(4) Uani 1 1 d . . . . .
C21 C -0.03027(19) 0.53429(17) 0.79868(14) 0.0190(4) Uani 1 1 d . . . . .
H21 H 0.009519 0.549419 0.853383 0.023 Uiso 1 1 calc R U . . .
C2 C 0.34733(19) 0.35606(16) 0.61690(14) 0.0175(4) Uani 1 1 d . . . . .
C34 C 0.1288(2) 0.82413(17) 0.53589(15) 0.0210(4) Uani 1 1 d . . . . .
C45 C 0.53105(19) 1.01384(17) 0.80731(14) 0.0182(4) Uani 1 1 d . . . . .
H45 H 0.490173 1.030953 0.860944 0.022 Uiso 1 1 calc R U . . .
C13 C 0.39737(19) 0.32037(18) 0.34741(14) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.3625(2) 0.22596(18) 0.43011(15) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.349093 0.154514 0.426612 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2251(2) 0.76656(18) 0.50648(15) 0.0236(4) Uani 1 1 d . . . . .
H35 H 0.302578 0.739935 0.544665 0.028 Uiso 1 1 calc R U . . .
C47 C 0.6364(2) 0.92110(18) 0.85045(15) 0.0240(4) Uani 1 1 d . . . . .
H47A H 0.675673 0.904120 0.797737 0.036 Uiso 1 1 calc R U . . .
H47B H 0.597823 0.851727 0.899063 0.036 Uiso 1 1 calc R U . . .
H47C H 0.703667 0.947737 0.882327 0.036 Uiso 1 1 calc R U . . .
C18 C 0.42449(19) 0.39678(18) 0.93931(15) 0.0214(4) Uani 1 1 d . . . . .
H18A H 0.430300 0.319773 0.940367 0.032 Uiso 1 1 calc R U . . .
H18B H 0.450404 0.393584 1.003737 0.032 Uiso 1 1 calc R U . . .
H18C H 0.482600 0.447378 0.888773 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1499(2) 0.36042(18) 1.01503(14) 0.0220(4) Uani 1 1 d . . . . .
H19A H 0.061664 0.393945 1.007049 0.033 Uiso 1 1 calc R U . . .
H19B H 0.187475 0.354860 1.077351 0.033 Uiso 1 1 calc R U . . .
H19C H 0.146202 0.283863 1.015291 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2530(2) 0.60446(17) 0.89849(15) 0.0210(4) Uani 1 1 d . . . . .
H20A H 0.296562 0.652497 0.837398 0.031 Uiso 1 1 calc R U . . .
H20B H 0.299381 0.608092 0.954641 0.031 Uiso 1 1 calc R U . . .
H20C H 0.162967 0.632111 0.896960 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3475(2) 0.23731(17) 0.51842(15) 0.0225(4) Uani 1 1 d . . . . .
H11 H 0.324282 0.172816 0.575881 0.027 Uiso 1 1 calc R U . . .
C42 C 0.3461(2) 0.86022(19) 1.01993(15) 0.0242(4) Uani 1 1 d . . . . .
H42A H 0.346498 0.781135 1.025803 0.036 Uiso 1 1 calc R U . . .
H42B H 0.310463 0.863107 1.079960 0.036 Uiso 1 1 calc R U . . .
H42C H 0.435429 0.888104 1.010618 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4137(2) 0.42616(18) 0.34972(15) 0.0232(4) Uani 1 1 d . . . . .
H14 H 0.436405 0.490366 0.291870 0.028 Uiso 1 1 calc R U . . .
C43 C 0.0735(2) 0.90056(19) 0.93934(16) 0.0251(4) Uani 1 1 d . . . . .
H43A H 0.014965 0.950224 0.886529 0.038 Uiso 1 1 calc R U . . .
H43B H 0.046220 0.902119 1.001875 0.038 Uiso 1 1 calc R U . . .
H43C H 0.070113 0.822056 0.944030 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3963(2) 0.43690(18) 0.43812(15) 0.0222(4) Uani 1 1 d . . . . .
H15 H 0.405217 0.509445 0.440495 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2426(2) 1.10603(17) 0.89320(15) 0.0222(4) Uani 1 1 d . . . . .
H44A H 0.332487 1.130745 0.892147 0.033 Uiso 1 1 calc R U . . .
H44B H 0.195605 1.114820 0.947105 0.033 Uiso 1 1 calc R U . . .
H44C H 0.199397 1.153014 0.830541 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2084(2) 0.74787(18) 0.42141(16) 0.0251(4) Uani 1 1 d . . . . .
H36 H 0.273266 0.707611 0.401797 0.030 Uiso 1 1 calc R U . . .
C23 C -0.1306(2) 0.44049(19) 0.84025(15) 0.0239(4) Uani 1 1 d . . . . .
H23A H -0.198418 0.464758 0.874472 0.036 Uiso 1 1 calc R U . . .
H23B H -0.087620 0.369999 0.886557 0.036 Uiso 1 1 calc R U . . .
H23C H -0.170141 0.426522 0.786376 0.036 Uiso 1 1 calc R U . . .
C39 C 0.0145(2) 0.8606(2) 0.48045(17) 0.0271(5) Uani 1 1 d . . . . .
H39 H -0.052701 0.897590 0.501404 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0958(2) 0.78881(19) 0.36588(16) 0.0258(4) Uani 1 1 d . . . . .
C38 C -0.0023(2) 0.8437(2) 0.39512(17) 0.0294(5) Uani 1 1 d . . . . .
H38 H -0.080092 0.869273 0.357181 0.035 Uiso 1 1 calc R U . . .
B2 B 0.4664(2) 0.97666(19) 0.65264(16) 0.0179(4) Uani 1 1 d . . . . .
B1 B 0.0397(2) 0.5080(2) 0.63967(17) 0.0199(4) 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
Cl2 C13 1.7414(19) . ?
Si1 C6 1.9106(19) . ?
Si1 C18 1.866(2) . ?
Si1 C19 1.870(2) . ?
Si1 C20 1.870(2) . ?
Cl1 C37 1.737(2) . ?
Si2 C30 1.9156(19) . ?
Si2 C42 1.870(2) . ?
Si2 C43 1.863(2) . ?
Si2 C44 1.870(2) . ?
O51 N34 1.405(2) . ?
O51 C5 1.370(2) . ?
O48 H48 0.8400 . ?
O48 B2 1.375(3) . ?
O52 N35 1.401(2) . ?
O52 C29 1.365(2) . ?
O46 H46 0.8400 . ?
O46 C45 1.440(2) . ?
O22 H22 0.8400 . ?
O22 C21 1.436(2) . ?
O24 H24 0.8400 . ?
O24 B1 1.378(3) . ?
N33 H33 0.8800 . ?
N33 C25 1.371(3) . ?
N33 B2 1.424(3) . ?
N9 H9 0.8800 . ?
N9 C1 1.367(3) . ?
N9 B1 1.419(3) . ?
N35 C26 1.319(3) . ?
N34 C2 1.322(3) . ?
C29 C30 1.441(3) . ?
C29 C25 1.370(3) . ?
C30 C31 1.379(3) . ?
C6 C5 1.440(3) . ?
C6 C7 1.382(3) . ?
C5 C1 1.371(3) . ?
C25 C26 1.417(3) . ?
C10 C2 1.484(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.400(3) . ?
C1 C2 1.410(3) . ?
C26 C34 1.473(3) . ?
C7 C21 1.519(3) . ?
C7 B1 1.564(3) . ?
C31 C45 1.522(3) . ?
C31 B2 1.564(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.527(3) . ?
C34 C35 1.394(3) . ?
C34 C39 1.393(3) . ?
C45 H45 1.0000 . ?
C45 C47 1.522(3) . ?
C13 C12 1.382(3) . ?
C13 C14 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C15 H15 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.385(3) . ?
C37 C38 1.384(3) . ?
C38 H38 0.9500 . ?

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
C18 Si1 C6 111.36(9) . . ?
C18 Si1 C19 107.38(9) . . ?
C18 Si1 C20 107.01(9) . . ?
C19 Si1 C6 110.78(9) . . ?
C19 Si1 C20 112.00(9) . . ?
C20 Si1 C6 108.27(9) . . ?
C42 Si2 C30 110.45(9) . . ?
C42 Si2 C44 111.98(10) . . ?
C43 Si2 C30 111.50(9) . . ?
C43 Si2 C42 106.77(10) . . ?
C43 Si2 C44 108.04(10) . . ?
C44 Si2 C30 108.11(9) . . ?
C5 O51 N34 108.40(14) . . ?
B2 O48 H48 109.5 . . ?
C29 O52 N35 108.26(14) . . ?
C45 O46 H46 109.5 . . ?
C21 O22 H22 109.5 . . ?
B1 O24 H24 109.5 . . ?
C25 N33 H33 120.8 . . ?
C25 N33 B2 118.50(16) . . ?
B2 N33 H33 120.8 . . ?
C1 N9 H9 120.9 . . ?
C1 N9 B1 118.14(17) . . ?
B1 N9 H9 120.9 . . ?
C26 N35 O52 107.06(16) . . ?
C2 N34 O51 106.59(15) . . ?
O52 C29 C30 124.46(17) . . ?
O52 C29 C25 108.95(17) . . ?
C25 C29 C30 126.59(18) . . ?
C29 C30 Si2 121.53(14) . . ?
C31 C30 Si2 125.05(14) . . ?
C31 C30 C29 113.39(17) . . ?
C5 C6 Si1 122.10(14) . . ?
C7 C6 Si1 124.68(14) . . ?
C7 C6 C5 113.17(16) . . ?
O51 C5 C6 125.20(16) . . ?
O51 C5 C1 108.56(16) . . ?
C1 C5 C6 126.20(18) . . ?
N33 C25 C26 132.80(18) . . ?
C29 C25 N33 121.92(17) . . ?
C29 C25 C26 105.27(17) . . ?
C11 C10 C2 121.64(18) . . ?
C11 C10 C15 119.18(18) . . ?
C15 C10 C2 119.11(17) . . ?
N9 C1 C5 122.62(17) . . ?
N9 C1 C2 131.74(18) . . ?
C5 C1 C2 105.61(17) . . ?
N35 C26 C25 110.47(17) . . ?
N35 C26 C34 120.51(18) . . ?
C25 C26 C34 128.99(18) . . ?
C6 C7 C21 121.57(17) . . ?
C6 C7 B1 121.89(17) . . ?
C21 C7 B1 116.42(17) . . ?
C30 C31 C45 121.80(17) . . ?
C30 C31 B2 121.79(17) . . ?
C45 C31 B2 116.39(16) . . ?
O22 C21 C7 112.01(16) . . ?
O22 C21 H21 109.7 . . ?
O22 C21 C23 105.41(16) . . ?
C7 C21 H21 109.7 . . ?
C7 C21 C23 110.27(16) . . ?
C23 C21 H21 109.7 . . ?
N34 C2 C10 121.70(17) . . ?
N34 C2 C1 110.84(17) . . ?
C1 C2 C10 127.41(17) . . ?
C35 C34 C26 120.20(19) . . ?
C39 C34 C26 120.47(19) . . ?
C39 C34 C35 119.32(19) . . ?
O46 C45 C31 111.04(15) . . ?
O46 C45 H45 109.8 . . ?
O46 C45 C47 105.56(16) . . ?
C31 C45 H45 109.8 . . ?
C31 C45 C47 110.91(16) . . ?
C47 C45 H45 109.8 . . ?
C12 C13 Cl2 119.27(16) . . ?
C12 C13 C14 121.79(18) . . ?
C14 C13 Cl2 118.94(16) . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C11 118.85(19) . . ?
C11 C12 H12 120.6 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C11 C12 120.82(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.82(19) . . ?
C15 C14 H14 120.6 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.47(19) . . ?
C14 C15 H15 119.8 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(2) . . ?
C37 C36 H36 120.5 . . ?
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 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.7(2) . . ?
C38 C39 H39 119.7 . . ?
C36 C37 Cl1 119.28(17) . . ?
C36 C37 C38 121.5(2) . . ?
C38 C37 Cl1 119.24(18) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 119.1(2) . . ?
C37 C38 H38 120.5 . . ?
O48 B2 N33 118.04(17) . . ?
O48 B2 C31 124.27(18) . . ?
N33 B2 C31 117.66(18) . . ?
O24 B1 N9 117.98(18) . . ?
O24 B1 C7 124.19(18) . . ?
N9 B1 C7 117.83(18) . . ?

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
Cl2 C13 C12 C11 178.83(16) . . . . ?
Cl2 C13 C14 C15 -179.85(16) . . . . ?
Si1 C6 C5 O51 8.2(3) . . . . ?
Si1 C6 C5 C1 -174.52(16) . . . . ?
Si1 C6 C7 C21 -11.2(3) . . . . ?
Si1 C6 C7 B1 172.92(15) . . . . ?
Cl1 C37 C38 C39 -178.01(17) . . . . ?
Si2 C30 C31 C45 7.0(3) . . . . ?
Si2 C30 C31 B2 -174.45(14) . . . . ?
O51 N34 C2 C10 176.88(16) . . . . ?
O51 N34 C2 C1 -0.6(2) . . . . ?
O51 C5 C1 N9 177.90(17) . . . . ?
O51 C5 C1 C2 -0.1(2) . . . . ?
O52 N35 C26 C25 -0.1(2) . . . . ?
O52 N35 C26 C34 -178.24(17) . . . . ?
O52 C29 C30 Si2 -3.0(3) . . . . ?
O52 C29 C30 C31 178.79(17) . . . . ?
O52 C29 C25 N33 178.27(17) . . . . ?
O52 C29 C25 C26 -0.5(2) . . . . ?
N33 C25 C26 N35 -178.2(2) . . . . ?
N33 C25 C26 C34 -0.3(4) . . . . ?
N9 C1 C2 N34 -177.3(2) . . . . ?
N9 C1 C2 C10 5.4(3) . . . . ?
N35 O52 C29 C30 -178.98(17) . . . . ?
N35 O52 C29 C25 0.4(2) . . . . ?
N35 C26 C34 C35 -134.1(2) . . . . ?
N35 C26 C34 C39 47.0(3) . . . . ?
N34 O51 C5 C6 177.42(17) . . . . ?
N34 O51 C5 C1 -0.2(2) . . . . ?
C29 O52 N35 C26 -0.2(2) . . . . ?
C29 C30 C31 C45 -174.91(17) . . . . ?
C29 C30 C31 B2 3.6(3) . . . . ?
C29 C25 C26 N35 0.4(2) . . . . ?
C29 C25 C26 C34 178.3(2) . . . . ?
C30 C29 C25 N33 -2.4(3) . . . . ?
C30 C29 C25 C26 178.90(19) . . . . ?
C30 C31 C45 O46 -137.83(18) . . . . ?
C30 C31 C45 C47 105.1(2) . . . . ?
C30 C31 B2 O48 173.54(19) . . . . ?
C30 C31 B2 N33 -4.3(3) . . . . ?
C6 C5 C1 N9 0.3(3) . . . . ?
C6 C5 C1 C2 -177.75(18) . . . . ?
C6 C7 C21 O22 144.31(18) . . . . ?
C6 C7 C21 C23 -98.6(2) . . . . ?
C6 C7 B1 O24 -176.92(19) . . . . ?
C6 C7 B1 N9 3.3(3) . . . . ?
C5 O51 N34 C2 0.52(19) . . . . ?
C5 C6 C7 C21 171.38(17) . . . . ?
C5 C6 C7 B1 -4.5(3) . . . . ?
C5 C1 C2 N34 0.5(2) . . . . ?
C5 C1 C2 C10 -176.84(18) . . . . ?
C25 N33 B2 O48 -176.56(17) . . . . ?
C25 N33 B2 C31 1.4(3) . . . . ?
C25 C29 C30 Si2 177.69(16) . . . . ?
C25 C29 C30 C31 -0.5(3) . . . . ?
C25 C26 C34 C35 48.2(3) . . . . ?
C25 C26 C34 C39 -130.7(2) . . . . ?
C1 N9 B1 O24 -179.66(18) . . . . ?
C1 N9 B1 C7 0.2(3) . . . . ?
C26 C34 C35 C36 -177.53(19) . . . . ?
C26 C34 C39 C38 176.7(2) . . . . ?
C7 C6 C5 O51 -174.26(17) . . . . ?
C7 C6 C5 C1 3.0(3) . . . . ?
C21 C7 B1 O24 7.0(3) . . . . ?
C21 C7 B1 N9 -172.82(18) . . . . ?
C2 C10 C11 C12 178.62(19) . . . . ?
C2 C10 C15 C14 -179.73(19) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C34 C39 C38 C37 0.6(3) . . . . ?
C45 C31 B2 O48 -7.8(3) . . . . ?
C45 C31 B2 N33 174.33(17) . . . . ?
C13 C12 C11 C10 0.6(3) . . . . ?
C13 C14 C15 C10 1.5(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C35 C34 C39 C38 -2.1(3) . . . . ?
C35 C36 C37 Cl1 177.24(16) . . . . ?
C35 C36 C37 C38 -2.6(3) . . . . ?
C11 C10 C2 N34 76.3(3) . . . . ?
C11 C10 C2 C1 -106.7(2) . . . . ?
C11 C10 C15 C14 -2.8(3) . . . . ?
C14 C13 C12 C11 -2.0(3) . . . . ?
C15 C10 C2 N34 -106.9(2) . . . . ?
C15 C10 C2 C1 70.2(3) . . . . ?
C15 C10 C11 C12 1.8(3) . . . . ?
C36 C37 C38 C39 1.9(3) . . . . ?
C39 C34 C35 C36 1.4(3) . . . . ?
B2 N33 C25 C29 1.7(3) . . . . ?
B2 N33 C25 C26 180.0(2) . . . . ?
B2 C31 C45 O46 43.5(2) . . . . ?
B2 C31 C45 C47 -73.5(2) . . . . ?
B1 N9 C1 C5 -1.8(3) . . . . ?
B1 N9 C1 C2 175.6(2) . . . . ?
B1 C7 C21 O22 -39.6(2) . . . . ?
B1 C7 C21 C23 77.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_crl421362-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2118282'
loop_
_audit_author_name
_audit_author_address
'Yoshihisa Sei'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-10-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '7(C22 H22 B Cl N2 O Si), C22 H20 B Cl N2 O Si'
_chemical_formula_sum            'C176 H174 B8 Cl8 N16 O8 Si8'
_chemical_formula_weight         3236.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   29.3806(10)
_cell_length_b                   23.8849(6)
_cell_length_c                   25.2367(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.467(4)
_cell_angle_gamma                90
_cell_volume                     16983.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22939
_cell_measurement_temperature    90
_cell_measurement_theta_max      74.7210
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.114a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6776
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114522
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.618
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -77.00   0.50    2.00    --  -47.88 -47.00-162.00   52
  2  ω    -36.00  18.00   0.50    2.00    --  -47.88  47.00 -13.00  108
  3  ω     39.00 118.00   0.50    2.00    --   47.88  47.00 -13.00  158
  4  ω    -23.00  31.00   0.50    2.00    --   47.88 -47.00-162.00  108
  5  ω   -157.00-132.00   0.50    3.00    -- -102.00 -47.00-162.00   50
  6  ω    102.00 176.00   0.50    3.00    --  103.68  47.00 -13.00  148
  7  ω    -18.00  23.00   0.50    2.00    --  -47.88  19.00  90.00   82
  8  ω   -117.00 -76.00   0.50    2.00    --  -47.88-125.00   0.00   82
  9  ω     -9.00  23.00   0.50    2.00    --   47.88 -19.00  30.00   64
 10  ω   -175.00-105.00   0.50    3.00    -- -102.00 -19.00 -90.00  140
 11  ω    -63.00 -31.00   0.50    3.00    -- -102.00  57.00 -30.00   64
 12  ω    -63.00 -31.00   0.50    3.00    -- -102.00  57.00-150.00   64
 13  ω    -64.00 -31.00   0.50    3.00    -- -102.00  57.00 120.00   66
 14  ω    -64.00 -30.00   0.50    3.00    -- -102.00  57.00-180.00   68
 15  ω   -123.00 -87.00   0.50    3.00    -- -102.00  77.00  90.00   72
 16  ω    -68.00 -34.00   0.50    3.00    -- -102.00 125.00   0.00   68
 17  ω    -60.00 -31.00   0.50    3.00    -- -102.00  57.00  30.00   58
 18  ω   -112.00 -81.00   0.50    3.00    -- -102.00  77.00 -90.00   62
 19  ω    -55.00 -30.00   0.50    3.00    -- -102.00  77.00 -90.00   50
 20  ω    -61.00 -34.00   0.50    3.00    -- -102.00  57.00  90.00   54
 21  ω    -63.00 -35.00   0.50    3.00    -- -102.00  57.00 150.00   56
 22  ω    -61.00 -31.00   0.50    3.00    -- -102.00  57.00   0.00   60
 23  ω     32.00 107.00   0.50    3.00    --  103.68-125.00 150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0497015000
_diffrn_orient_matrix_UB_12      0.0012764000
_diffrn_orient_matrix_UB_13      -0.0090191000
_diffrn_orient_matrix_UB_21      0.0191488000
_diffrn_orient_matrix_UB_22      -0.0371765000
_diffrn_orient_matrix_UB_23      0.0513590000
_diffrn_orient_matrix_UB_31      -0.0122766000
_diffrn_orient_matrix_UB_32      -0.0526692000
_diffrn_orient_matrix_UB_33      -0.0365140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23086
_reflns_number_total             33108
_reflns_odcompleteness_completeness 97.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.382
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2041
_refine_ls_number_reflns         33108
_refine_ls_number_restraints     2819
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.029
_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)+(0.0760P)²+25.8130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si9-C34 \\sim Si9A-C34
 with sigma of 0.02
 Si9-C231 \\sim Si9A-C1
 with sigma of 0.02
 Si9-C230 \\sim Si9A-C2
 with sigma of 0.02
 Si9-C232 \\sim Si9A-C3
 with sigma of 0.02
 C231-C230 \\sim C1-C2
 with sigma of 0.04
 C230-C232 \\sim C2-C3
 with sigma of 0.04
 C34-C232 \\sim C34-C3
 with sigma of 0.04
 C231-C232 \\sim C1-C3
 with sigma of 0.04
 C34-C231 \\sim C34-C1
 with sigma of 0.04
 C34-C230 \\sim C34-C2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(Si9A)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(Si9)=Sof(C231)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C230)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C232)=Sof(H23G)=Sof(H23H)=Sof(H23I)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N61(H61), N172(H172), N89(H89), N144(H144), N31(H31), N117(H117), N3(H3),
 N201(H201), C15(H15), C187(H187), C160(H160), C14(H14), C191(H191), C159(H159),
  C17(H17), C55(H55), C69(H69), C40(H40), C125(H125), C188(H188), C128(H128),
 C73(H73), C39(H39), C97(H97), C19(H19), C43(H43), C163(H163), C101(H101),
 C157(H157), C70(H70), C190(H190), C98(H98), C209(H209), C100(H100), C220(H220),
  C42(H42), C162(H162), C129(H129), C184(H184), C185(H185), C72(H72),
 C141(H141), C108(H108), C126(H126), C80(H80), C182(H182), C51(H51), C169(H169),
  C183(H183), C113(H113), C181(H181), C136(H136), C22(H22), C216(H216),
 C153(H153), C85(H85), C76(H76), C79(H79), C132(H132), C219(H219), C210(H210),
 C228(H228), C21(H21), C54(H54), C212(H212), C213(H213), C52(H52), C156(H156),
 C1B(H1BA), C27(H27), C217(H217), C77(H77), C107(H107), C78(H78), C135(H135),
 C134(H134), C53(H53), C133(H133), C218(H218), C154(H154), C225(H225), C1D(H1D),
  C104(H104), C20(H20), C155(H155), C197(H197), C106(H106), C105(H105)
5.b X=CH2 refined with riding coordinates:
 C142(H14A,H14B), C86(H86A,H86B), C170(H17A,H17B), C114(H11A,H11B), C28(H28A,
 H28B), C198(H19J,H19K), C229(H22A,H22B)
5.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C138(H13A,H13B,H13C), C83(H83A,H83B,H83C), C139(H13D,
 H13E,H13F), C222(H22C,H22D,H22E), C84(H84A,H84B,H84C), C223(H22F,H22G,H22H),
 C140(H14C,H14D,H14E), C24(H24A,H24B,H24C), C194(H19A,H19B,H19C), C195(H19D,
 H19E,H19F), C224(H22I,H22J,H22K), C196(H19G,H19H,H19I), C110(H11C,H11D,H11E),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C166(H16A,H16B,H16C), C167(H16D,H16E,
 H16F), C111(H11F,H11G,H11H), C168(H16G,H16H,H16I), C233(H23J,H23K,H23L),
 C231(H23A,H23B,H23C), C230(H23D,H23E,H23F), C232(H23G,H23H,H23I), C2(H2A,H2B,
 H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_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
Cl16 Cl 1.03714(3) 0.56541(4) 0.97659(3) 0.03173(19) Uani 1 1 d . U . . .
Cl44 Cl 0.54280(3) 0.32204(4) 0.97654(4) 0.0358(2) Uani 1 1 d . U . . .
Cl74 Cl 1.01438(3) 0.32049(4) 0.55346(4) 0.0355(2) Uani 1 1 d . U . . .
Cl10 Cl 0.46224(3) 0.30862(4) 0.52288(4) 0.0379(2) Uani 1 1 d . U . . .
Cl13 Cl 0.50125(3) 0.57302(4) 0.54622(4) 0.0374(2) Uani 1 1 d . U . . .
Cl1 Cl 1.04343(3) 0.06340(4) 0.97570(4) 0.0371(2) Uani 1 1 d . U . . .
Cl19 Cl 0.99698(4) 0.82074(4) 0.54832(4) 0.0389(2) Uani 1 1 d . U . . .
Si5 Si 0.87148(3) 0.20734(4) 0.90090(4) 0.02259(19) Uani 1 1 d . U . . .
Si4 Si 0.86194(3) 0.70425(4) 0.89934(4) 0.02314(19) Uani 1 1 d . U . . .
Cl21 Cl 0.48991(4) 0.56814(4) 0.94552(4) 0.0433(2) Uani 1 1 d . U . . .
Si3 Si 0.82578(3) -0.02723(4) 0.54950(4) 0.0258(2) Uani 1 1 d . U . . .
Si6 Si 0.84562(3) 0.45500(4) 0.54459(4) 0.02466(19) Uani 1 1 d . U . . .
Si1 Si 0.36660(3) 0.45537(4) 0.89885(4) 0.0257(2) Uani 1 1 d . U . . .
Si2 Si 0.63416(3) 0.45782(4) 0.59954(4) 0.0250(2) Uani 1 1 d . U . . .
Si7 Si 0.67814(4) 0.22707(4) 0.95132(4) 0.0280(2) Uani 1 1 d . U . . .
Si9 Si 0.34981(10) 0.20304(12) 0.54537(13) 0.0223(7) Uiso 0.464(8) 1 d D U P A
1
O151 O 0.91157(8) 0.69930(8) 0.80234(9) 0.0204(4) Uani 1 1 d . U . . .
O149 O 0.92633(7) 0.19979(8) 0.80598(9) 0.0195(4) Uani 1 1 d . U . . .
O150 O 0.91378(8) 0.44726(8) 0.67049(9) 0.0217(5) Uani 1 1 d . U . . .
O148 O 0.90211(8) -0.04404(8) 0.67004(9) 0.0235(5) Uani 1 1 d . U . . .
O153 O 0.60034(8) 0.20841(9) 0.83228(9) 0.0245(5) Uani 1 1 d . U . . .
O152 O 0.57748(7) 0.45031(8) 0.69145(9) 0.0209(5) Uani 1 1 d . U . . .
O154 O 0.41766(8) 0.19500(9) 0.67459(9) 0.0234(5) Uani 1 1 d . U . . .
O155 O 0.41548(8) 0.44972(9) 0.79907(9) 0.0225(5) Uani 1 1 d . U . . .
N61 N 0.89865(9) 0.34062(10) 0.76939(11) 0.0211(5) Uani 1 1 d . U . . .
H61 H 0.906880 0.364628 0.747305 0.025 Uiso 1 1 calc R U . . .
N172 N 0.88267(9) 0.83994(10) 0.76680(11) 0.0213(5) Uani 1 1 d . U . . .
H172 H 0.887807 0.863048 0.741951 0.026 Uiso 1 1 calc R U . . .
N N 0.55698(9) 0.45255(10) 0.73600(11) 0.0208(5) Uani 1 1 d . U . . .
N1 N 0.94787(9) 0.20344(10) 0.76295(11) 0.0198(5) Uani 1 1 d . U . . .
N89 N 0.61277(9) 0.34887(10) 0.79648(11) 0.0198(5) Uani 1 1 d . U . . .
H89 H 0.601137 0.369023 0.766503 0.024 Uiso 1 1 calc R U . . .
N203 N 0.44522(10) 0.19960(11) 0.73026(11) 0.0243(6) Uani 1 1 d . U . . .
N144 N 0.89125(9) 0.09824(10) 0.70132(11) 0.0198(5) Uani 1 1 d . U . . .
H144 H 0.902358 0.119158 0.730876 0.024 Uiso 1 1 calc R U . . .
N31 N 0.39599(9) 0.33737(10) 0.69491(11) 0.0206(5) Uani 1 1 d . U . . .
H31 H 0.405967 0.361077 0.722460 0.025 Uiso 1 1 calc R U . . .
N147 N 0.93039(10) -0.04467(10) 0.72571(11) 0.0227(6) Uani 1 1 d . U . . .
N117 N 0.38212(9) 0.58910(10) 0.76205(11) 0.0216(5) Uani 1 1 d . U . . .
H117 H 0.387995 0.613202 0.738440 0.026 Uiso 1 1 calc R U . . .
N2 N 0.93060(9) 0.70246(10) 0.75730(11) 0.0200(5) Uani 1 1 d . U . . .
N3 N 0.89231(9) 0.58894(10) 0.69378(11) 0.0193(5) Uani 1 1 d . U . . .
H3 H 0.902788 0.612370 0.721472 0.023 Uiso 1 1 calc R U . . .
N4 N 0.43531(9) 0.45426(11) 0.75445(11) 0.0212(5) Uani 1 1 d . U . . .
N202 N 0.94151(9) 0.45071(10) 0.72598(11) 0.0209(5) Uani 1 1 d . U . . .
N5 N 0.57133(9) 0.20656(11) 0.77725(12) 0.0238(6) Uani 1 1 d . U . . .
N201 N 0.60216(9) 0.59174(10) 0.72800(11) 0.0213(5) Uani 1 1 d . U . . .
H201 H 0.594220 0.614872 0.751039 0.026 Uiso 1 1 calc R U . . .
C59 C 0.94185(10) 0.25501(12) 0.74381(13) 0.0186(6) Uani 1 1 d . U . . .
C60 C 0.91630(11) 0.28701(12) 0.77389(13) 0.0190(6) Uani 1 1 d . U . . .
C174 C 0.92358(11) 0.75417(12) 0.73783(13) 0.0186(6) Uani 1 1 d . U . . .
C9 C 0.93882(11) 0.50270(12) 0.74185(13) 0.0182(6) Uani 1 1 d . U . . .
C186 C 0.93965(10) 0.77083(12) 0.69003(12) 0.0181(6) Uani 1 1 d . U . . .
C29 C 0.44217(11) 0.25206(12) 0.74506(13) 0.0202(6) Uani 1 1 d . U . . .
C177 C 0.89328(11) 0.75060(12) 0.80931(13) 0.0191(6) Uani 1 1 d . U . . .
C199 C 0.56226(11) 0.50447(12) 0.75452(13) 0.0194(6) Uani 1 1 d . U . . .
C146 C 0.93123(11) 0.00703(12) 0.74437(13) 0.0199(6) Uani 1 1 d . U . . .
C10 C 0.90921(11) 0.53495(12) 0.69810(13) 0.0195(6) Uani 1 1 d . U . . .
C173 C 0.89978(11) 0.78631(12) 0.76989(13) 0.0198(6) Uani 1 1 d . U . . .
C64 C 0.87840(11) 0.26122(13) 0.84812(13) 0.0203(6) Uani 1 1 d . U . . .
C87 C 0.57083(11) 0.25764(12) 0.75693(13) 0.0201(6) Uani 1 1 d . U . . .
C205 C 0.59512(11) 0.50190(12) 0.68510(13) 0.0197(6) Uani 1 1 d . U . . .
C93 C 0.61702(11) 0.26186(12) 0.84365(13) 0.0201(6) Uani 1 1 d . U . . .
C35 C 0.39816(11) 0.24615(13) 0.65717(13) 0.0215(6) Uani 1 1 d . U . . .
C150 C 0.85569(11) 0.02632(12) 0.60442(13) 0.0198(6) Uani 1 1 d . U . . .
C11 C 0.89423(11) 0.49841(12) 0.65448(13) 0.0193(6) Uani 1 1 d . U . . .
C68 C 0.95933(11) 0.27157(12) 0.69696(13) 0.0185(6) Uani 1 1 d . U . . .
C115 C 0.42665(11) 0.50554(12) 0.73467(13) 0.0197(6) Uani 1 1 d . U . . .
C178 C 0.87003(11) 0.76257(13) 0.85080(13) 0.0221(6) Uani 1 1 d . U . . .
C149 C 0.88627(11) 0.00953(12) 0.65665(13) 0.0201(6) Uani 1 1 d . U . . .
C63 C 0.85544(11) 0.31309(13) 0.83937(13) 0.0215(6) Uani 1 1 d . U . . .
C15 C 0.97153(11) 0.47844(13) 0.84122(13) 0.0223(6) Uani 1 1 d . U . . .
H15 H 0.960964 0.441124 0.832230 0.027 Uiso 1 1 calc R U . . .
C208 C 0.54516(11) 0.52041(12) 0.80176(13) 0.0211(6) Uani 1 1 d . U . . .
C189 C 0.97398(12) 0.80138(14) 0.60204(14) 0.0258(7) Uani 1 1 d . U . . .
C12 C 0.96356(11) 0.51886(12) 0.79924(13) 0.0191(6) Uani 1 1 d . U . . .
C124 C 0.44294(11) 0.52267(13) 0.68705(13) 0.0216(6) Uani 1 1 d . U . . .
C13 C 0.86173(11) 0.51037(13) 0.60205(13) 0.0220(6) Uani 1 1 d . U . . .
C91 C 0.66076(11) 0.33634(13) 0.89583(13) 0.0217(6) Uani 1 1 d . U . . .
C30 C 0.41268(11) 0.28352(12) 0.70024(13) 0.0197(6) Uani 1 1 d . U . . .
C92 C 0.64890(11) 0.27988(13) 0.89487(13) 0.0221(6) Uani 1 1 d . U . . .
C88 C 0.59916(11) 0.29405(12) 0.79766(13) 0.0192(6) Uani 1 1 d . U . . .
C121 C 0.39475(11) 0.49955(13) 0.80495(13) 0.0206(6) Uani 1 1 d . U . . .
C33 C 0.34923(11) 0.31127(14) 0.59734(13) 0.0235(7) Uani 1 1 d . U . . .
C187 C 0.94804(11) 0.73040(13) 0.65397(13) 0.0220(6) Uani 1 1 d . U . . .
H187 H 0.941754 0.692155 0.659501 0.026 Uiso 1 1 calc R U . . .
C151 C 0.84476(11) 0.08325(13) 0.60157(13) 0.0216(6) Uani 1 1 d . U . . .
C145 C 0.90399(11) 0.04291(12) 0.70243(13) 0.0207(6) Uani 1 1 d . U . . .
C116 C 0.40089(11) 0.53621(12) 0.76527(13) 0.0208(6) Uani 1 1 d . U . . .
C120 C 0.36834(11) 0.50944(13) 0.84341(13) 0.0218(6) Uani 1 1 d . U . . .
C203 C 0.64245(12) 0.56748(14) 0.65436(14) 0.0256(7) Uani 1 1 d . U . . .
C34 C 0.36639(11) 0.25684(13) 0.60409(14) 0.0230(6) Uani 1 1 d D U . . .
C65 C 0.90703(11) 0.25075(12) 0.81157(13) 0.0194(6) Uani 1 1 d . U . . .
C160 C 1.00794(12) 0.08542(13) 0.86692(14) 0.0244(7) Uani 1 1 d . U . . .
H160 H 1.023797 0.120392 0.874964 0.029 Uiso 1 1 calc R U . . .
C14 C 0.99469(12) 0.49216(13) 0.89586(14) 0.0249(7) Uani 1 1 d . U . . .
H14 H 1.000008 0.464597 0.924090 0.030 Uiso 1 1 calc R U . . .
C191 C 0.94820(11) 0.82703(13) 0.68064(13) 0.0229(7) Uani 1 1 d . U . . .
H191 H 0.942511 0.855060 0.704703 0.027 Uiso 1 1 calc R U . . .
C159 C 0.98154(11) 0.07257(12) 0.81348(13) 0.0212(6) Uani 1 1 d . U . . .
H159 H 0.979314 0.099049 0.784767 0.025 Uiso 1 1 calc R U . . .
C16 C 1.00978(11) 0.54670(13) 0.90819(13) 0.0220(6) Uani 1 1 d . U . . .
C38 C 0.46690(11) 0.26968(12) 0.80167(13) 0.0195(6) Uani 1 1 d . U . . .
C17 C 1.00251(12) 0.58731(13) 0.86750(14) 0.0237(7) Uani 1 1 d . U . . .
H17 H 1.013215 0.624550 0.876672 0.028 Uiso 1 1 calc R U . . .
C55 C 0.32177(12) 0.43141(14) 0.68715(15) 0.0270(7) Uani 1 1 d . U . . .
H55 H 0.325074 0.407101 0.717807 0.032 Uiso 1 1 calc R U . . .
C200 C 0.58579(11) 0.53761(13) 0.72325(13) 0.0207(6) Uani 1 1 d . U . . .
C69 C 0.96170(11) 0.23207(13) 0.65698(13) 0.0213(6) Uani 1 1 d . U . . .
H69 H 0.951398 0.194813 0.660011 0.026 Uiso 1 1 calc R U . . .
C131 C 0.33648(11) 0.66884(13) 0.79076(14) 0.0240(7) Uani 1 1 d . U . . .
C40 C 0.50782(11) 0.33968(13) 0.86694(14) 0.0238(7) Uani 1 1 d . U . . .
H40 H 0.519620 0.376714 0.874667 0.029 Uiso 1 1 calc R U . . .
C215 C 0.65052(11) 0.67278(13) 0.70602(14) 0.0235(7) Uani 1 1 d . U . . .
C125 C 0.44857(12) 0.57870(13) 0.67557(14) 0.0255(7) Uani 1 1 d . U . . .
H125 H 0.440736 0.606820 0.698132 0.031 Uiso 1 1 calc R U . . .
C188 C 0.96542(12) 0.74515(14) 0.61017(14) 0.0253(7) Uani 1 1 d . U . . .
H188 H 0.971377 0.717297 0.586103 0.030 Uiso 1 1 calc R U . . .
C204 C 0.62219(11) 0.51423(13) 0.64795(14) 0.0232(7) Uani 1 1 d . U . . .
C128 C 0.47242(12) 0.49699(14) 0.61009(14) 0.0259(7) Uani 1 1 d . U . . .
H128 H 0.480635 0.469114 0.587565 0.031 Uiso 1 1 calc R U . . .
C73 C 0.97422(11) 0.32620(12) 0.69186(13) 0.0213(6) Uani 1 1 d . U . . .
H73 H 0.972823 0.353452 0.718770 0.026 Uiso 1 1 calc R U . . .
C39 C 0.48397(11) 0.32415(13) 0.81305(14) 0.0223(6) Uani 1 1 d . U . . .
H39 H 0.479316 0.350709 0.783977 0.027 Uiso 1 1 calc R U . . .
C18 C 0.84324(12) 0.56413(13) 0.59711(13) 0.0240(7) Uani 1 1 d . U . . .
C97 C 0.52183(11) 0.32196(13) 0.68560(14) 0.0221(6) Uani 1 1 d . U . . .
H97 H 0.524157 0.349441 0.713455 0.026 Uiso 1 1 calc R U . . .
C19 C 0.97949(11) 0.57318(12) 0.81333(13) 0.0209(6) Uani 1 1 d . U . . .
H19 H 0.974496 0.600996 0.785355 0.025 Uiso 1 1 calc R U . . .
C43 C 0.47408(11) 0.23132(13) 0.84538(14) 0.0237(7) Uani 1 1 d . U . . .
H43 H 0.462491 0.194145 0.838087 0.028 Uiso 1 1 calc R U . . .
C158 C 0.95822(11) 0.02136(12) 0.80132(13) 0.0203(6) Uani 1 1 d . U . . .
C96 C 0.54393(11) 0.27022(12) 0.69935(13) 0.0195(6) Uani 1 1 d . U . . .
C163 C 0.96116(12) -0.01694(13) 0.84436(14) 0.0243(7) Uani 1 1 d . U . . .
H163 H 0.944939 -0.051727 0.836673 0.029 Uiso 1 1 calc R U . . .
C75 C 0.84926(11) 0.42018(13) 0.79227(14) 0.0235(7) Uani 1 1 d . U . . .
C119 C 0.34465(11) 0.56081(13) 0.83711(14) 0.0226(6) Uani 1 1 d . U . . .
C101 C 0.54045(12) 0.23027(13) 0.65792(15) 0.0263(7) Uani 1 1 d . U . . .
H101 H 0.555705 0.195055 0.666952 0.032 Uiso 1 1 calc R U . . .
C152 C 0.84159(11) 0.18306(13) 0.65642(14) 0.0237(7) Uani 1 1 d . U . . .
C157 C 0.82334(11) 0.19737(14) 0.70007(15) 0.0271(7) Uani 1 1 d . U . . .
H157 H 0.824537 0.170585 0.728265 0.032 Uiso 1 1 calc R U . . .
C70 C 0.97886(12) 0.24638(13) 0.61295(14) 0.0245(7) Uani 1 1 d . U . . .
H70 H 0.980492 0.219318 0.585960 0.029 Uiso 1 1 calc R U . . .
C190 C 0.96489(12) 0.84221(13) 0.63654(14) 0.0262(7) Uani 1 1 d . U . . .
H190 H 0.970075 0.880544 0.630034 0.031 Uiso 1 1 calc R U . . .
C50 C 0.33975(11) 0.41464(13) 0.64361(14) 0.0241(7) Uani 1 1 d . U . . .
C1A C 0.83473(11) 0.66641(13) 0.64504(14) 0.0245(7) Uani 1 1 d . U . . .
C98 C 0.49644(11) 0.33353(13) 0.63138(14) 0.0237(7) Uani 1 1 d . U . . .
H98 H 0.481357 0.368785 0.621963 0.028 Uiso 1 1 calc R U . . .
C71 C 0.99362(11) 0.30120(13) 0.60914(14) 0.0242(7) Uani 1 1 d . U . . .
C209 C 0.52658(12) 0.57359(13) 0.80483(14) 0.0243(7) Uani 1 1 d . U . . .
H209 H 0.525622 0.600154 0.776518 0.029 Uiso 1 1 calc R U . . .
C100 C 0.51499(12) 0.24154(14) 0.60388(15) 0.0274(7) Uani 1 1 d . U . . .
H100 H 0.512440 0.214151 0.575888 0.033 Uiso 1 1 calc R U . . .
C41 C 0.51426(12) 0.30102(14) 0.90916(14) 0.0249(7) Uani 1 1 d . U . . .
C220 C 0.67113(12) 0.69257(14) 0.75990(14) 0.0258(7) Uani 1 1 d . U . . .
H220 H 0.673689 0.667894 0.790129 0.031 Uiso 1 1 calc R U . . .
C42 C 0.49767(12) 0.24672(14) 0.89870(14) 0.0275(7) Uani 1 1 d . U . . .
H42 H 0.502500 0.220372 0.927973 0.033 Uiso 1 1 calc R U . . .
C162 C 0.98752(12) -0.00453(14) 0.89802(15) 0.0278(7) Uani 1 1 d . U . . .
H162 H 0.989533 -0.030533 0.927076 0.033 Uiso 1 1 calc R U . . .
C129 C 0.45484(11) 0.48187(13) 0.65316(14) 0.0226(6) Uani 1 1 d . U . . .
H129 H 0.450717 0.443365 0.660040 0.027 Uiso 1 1 calc R U . . .
C180 C 0.83791(12) 0.92081(13) 0.79350(14) 0.0236(7) Uani 1 1 d . U . . .
C184 C 0.80096(13) 0.99452(14) 0.72808(15) 0.0298(7) Uani 1 1 d . U . . .
H184 H 0.785805 1.005683 0.691150 0.036 Uiso 1 1 calc R U . . .
C185 C 0.81563(12) 0.93927(14) 0.73950(14) 0.0262(7) Uani 1 1 d . U . . .
H185 H 0.810406 0.913281 0.709887 0.031 Uiso 1 1 calc R U . . .
C72 C 0.99105(12) 0.34098(13) 0.64781(14) 0.0248(7) Uani 1 1 d . U . . .
H72 H 1.000794 0.378372 0.644223 0.030 Uiso 1 1 calc R U . . .
C141 C 0.31053(12) 0.57107(13) 0.86898(14) 0.0257(7) Uani 1 1 d . U . . .
H141 H 0.316286 0.552453 0.903517 0.031 Uiso 1 1 calc R U . . .
C103 C 0.66596(12) 0.43300(13) 0.83692(14) 0.0263(7) Uani 1 1 d . U . . .
C108 C 0.68133(11) 0.44399(14) 0.79024(15) 0.0273(7) Uani 1 1 d . U . . .
H108 H 0.677045 0.415974 0.762540 0.033 Uiso 1 1 calc R U . . .
C161 C 1.01084(12) 0.04641(14) 0.90845(14) 0.0260(7) Uani 1 1 d . U . . .
C99 C 0.49334(12) 0.29305(14) 0.59110(14) 0.0257(7) Uani 1 1 d . U . . .
C126 C 0.46553(12) 0.59427(14) 0.63149(14) 0.0268(7) Uani 1 1 d . U . . .
H126 H 0.468467 0.632689 0.623283 0.032 Uiso 1 1 calc R U . . .
C80 C 0.82936(12) 0.44275(13) 0.73966(15) 0.0256(7) Uani 1 1 d . U . . .
H80 H 0.826029 0.419668 0.708130 0.031 Uiso 1 1 calc R U . . .
C182 C 0.83041(13) 1.01581(14) 0.82428(16) 0.0312(8) Uani 1 1 d . U . . .
H182 H 0.835703 1.042170 0.853593 0.037 Uiso 1 1 calc R U . . .
C51 C 0.33489(12) 0.45244(13) 0.59977(14) 0.0277(7) Uani 1 1 d . U . . .
H51 H 0.346512 0.442379 0.569578 0.033 Uiso 1 1 calc R U . . .
C142 C 0.27245(12) 0.60387(14) 0.85412(15) 0.0271(7) Uani 1 1 d . U . . .
H14A H 0.265182 0.623395 0.819940 0.033 Uiso 1 1 calc R U . . .
H14B H 0.252519 0.607782 0.877671 0.033 Uiso 1 1 calc R U . . .
C169 C 0.81742(12) 0.10890(13) 0.54884(14) 0.0251(7) Uani 1 1 d . U . . .
H169 H 0.788535 0.127260 0.547975 0.030 Uiso 1 1 calc R U . . .
C183 C 0.80846(13) 1.03303(14) 0.77042(16) 0.0308(8) Uani 1 1 d . U . . .
H183 H 0.798758 1.070848 0.762900 0.037 Uiso 1 1 calc R U . . .
C113 C 0.68916(12) 0.36260(13) 0.94777(14) 0.0258(7) Uani 1 1 d . U . . .
H113 H 0.719038 0.378178 0.948286 0.031 Uiso 1 1 calc R U . . .
C127 C 0.47801(12) 0.55309(14) 0.59991(14) 0.0259(7) Uani 1 1 d . U . . .
C86 C 0.78026(12) 0.35520(14) 0.84831(15) 0.0282(7) Uani 1 1 d . U . . .
H86A H 0.774345 0.372382 0.813064 0.034 Uiso 1 1 calc R U . . .
H86B H 0.758519 0.360179 0.869530 0.034 Uiso 1 1 calc R U . . .
C181 C 0.84468(12) 0.96062(14) 0.83580(15) 0.0282(7) Uani 1 1 d . U . . .
H181 H 0.859254 0.949690 0.872941 0.034 Uiso 1 1 calc R U . . .
C136 C 0.34351(12) 0.70386(14) 0.83678(16) 0.0301(7) Uani 1 1 d . U . . .
H136 H 0.356798 0.688859 0.872714 0.036 Uiso 1 1 calc R U . . .
C22 C 0.81914(11) 0.68325(14) 0.69030(15) 0.0261(7) Uani 1 1 d . U . . .
H22 H 0.824290 0.659015 0.721283 0.031 Uiso 1 1 calc R U . . .
C179 C 0.85087(12) 0.81647(14) 0.84714(14) 0.0276(7) Uani 1 1 d . U . . .
C216 C 0.64679(13) 0.71102(15) 0.66280(16) 0.0324(8) Uani 1 1 d . U . . .
H216 H 0.632928 0.699247 0.625763 0.039 Uiso 1 1 calc R U . . .
C153 C 0.84048(13) 0.22433(13) 0.61649(15) 0.0309(8) Uani 1 1 d . U . . .
H153 H 0.852470 0.216024 0.586148 0.037 Uiso 1 1 calc R U . . .
C85 C 0.81877(12) 0.32431(13) 0.86787(14) 0.0251(7) Uani 1 1 d . U . . .
H85 H 0.823264 0.307918 0.903282 0.030 Uiso 1 1 calc R U . . .
C76 C 0.85409(13) 0.45600(13) 0.83792(15) 0.0285(7) Uani 1 1 d . U . . .
H76 H 0.867116 0.441806 0.874234 0.034 Uiso 1 1 calc R U . . .
C79 C 0.81431(12) 0.49827(14) 0.73233(16) 0.0309(8) Uani 1 1 d . U . . .
H79 H 0.800100 0.512305 0.696195 0.037 Uiso 1 1 calc R U . . .
C132 C 0.31589(12) 0.69245(14) 0.73842(15) 0.0283(7) Uani 1 1 d . U . . .
H132 H 0.310563 0.669478 0.706513 0.034 Uiso 1 1 calc R U . . .
C219 C 0.68785(13) 0.74680(14) 0.77049(16) 0.0302(7) Uani 1 1 d . U . . .
H219 H 0.701943 0.758912 0.807357 0.036 Uiso 1 1 calc R U . . .
C210 C 0.50940(12) 0.58816(14) 0.84904(15) 0.0288(7) Uani 1 1 d . U . . .
H210 H 0.496677 0.624427 0.850945 0.035 Uiso 1 1 calc R U . . .
C228 C 0.31484(12) 0.32755(14) 0.54427(14) 0.0270(7) Uani 1 1 d . U . . .
H228 H 0.325191 0.350590 0.519257 0.032 Uiso 1 1 calc R U . . .
C21 C 0.79651(12) 0.73401(15) 0.69135(17) 0.0339(8) Uani 1 1 d . U . . .
H21 H 0.785842 0.744026 0.722257 0.041 Uiso 1 1 calc R U . . .
C54 C 0.29925(12) 0.48276(14) 0.68643(15) 0.0308(8) Uani 1 1 d . U . . .
H54 H 0.286583 0.492709 0.715843 0.037 Uiso 1 1 calc R U . . .
C212 C 0.52973(14) 0.49628(14) 0.88830(15) 0.0313(8) Uani 1 1 d . U . . .
H212 H 0.530799 0.470022 0.916896 0.038 Uiso 1 1 calc R U . . .
C213 C 0.54680(13) 0.48215(13) 0.84422(15) 0.0272(7) Uani 1 1 d . U . . .
H213 H 0.559806 0.445953 0.842811 0.033 Uiso 1 1 calc R U . . .
C52 C 0.31338(14) 0.50440(14) 0.59966(16) 0.0349(8) Uani 1 1 d . U . . .
H52 H 0.311109 0.529620 0.569908 0.042 Uiso 1 1 calc R U . . .
C156 C 0.80343(13) 0.24970(15) 0.70353(17) 0.0370(9) Uani 1 1 d . U . . .
H156 H 0.790373 0.257915 0.733041 0.044 Uiso 1 1 calc R U . . .
C1B C 0.82730(14) 0.70410(14) 0.60083(15) 0.0336(8) Uani 1 1 d . U . . .
H1BA H 0.837452 0.694374 0.569489 0.040 Uiso 1 1 calc R U . . .
C82 C 0.88504(14) 0.24181(15) 0.97053(14) 0.0332(8) Uani 1 1 d . U . . .
H82A H 0.904350 0.275317 0.970793 0.050 Uiso 1 1 calc R U . . .
H82B H 0.902534 0.215638 0.998950 0.050 Uiso 1 1 calc R U . . .
H82C H 0.855307 0.252455 0.978166 0.050 Uiso 1 1 calc R U . . .
C27 C 0.80551(13) 0.57863(14) 0.54570(14) 0.0306(8) Uani 1 1 d . U . . .
H27 H 0.813608 0.602751 0.519840 0.037 Uiso 1 1 calc R U . . .
C211 C 0.51108(13) 0.54933(14) 0.89003(15) 0.0304(8) Uani 1 1 d . U . . .
C217 C 0.66288(14) 0.76558(16) 0.67299(17) 0.0377(9) Uani 1 1 d . U . . .
H217 H 0.659561 0.790919 0.643110 0.045 Uiso 1 1 calc R U . . .
C138 C 0.37934(14) 0.49033(17) 0.96826(15) 0.0366(9) Uani 1 1 d . U . . .
H13A H 0.394785 0.526481 0.967026 0.055 Uiso 1 1 calc R U . . .
H13B H 0.400351 0.466452 0.996336 0.055 Uiso 1 1 calc R U . . .
H13C H 0.349525 0.496290 0.977612 0.055 Uiso 1 1 calc R U . . .
C77 C 0.84014(14) 0.51172(14) 0.83068(17) 0.0355(8) Uani 1 1 d . U . . .
H77 H 0.844285 0.535426 0.861916 0.043 Uiso 1 1 calc R U . . .
C170 C 0.83052(14) 0.10803(16) 0.50252(15) 0.0341(8) Uani 1 1 d . U . . .
H17A H 0.859201 0.090034 0.501920 0.041 Uiso 1 1 calc R U . . .
H17B H 0.811186 0.125406 0.470052 0.041 Uiso 1 1 calc R U . . .
C107 C 0.70264(13) 0.49434(15) 0.78280(18) 0.0387(9) Uani 1 1 d . U . . .
H107 H 0.712877 0.500313 0.750761 0.046 Uiso 1 1 calc R U . . .
C78 C 0.82004(13) 0.53297(14) 0.77767(17) 0.0348(8) Uani 1 1 d . U . . .
H78 H 0.810356 0.571028 0.772747 0.042 Uiso 1 1 calc R U . . .
C135 C 0.33141(14) 0.76009(15) 0.83090(18) 0.0372(9) Uani 1 1 d . U . . .
H135 H 0.337145 0.783478 0.862560 0.045 Uiso 1 1 calc R U . . .
C83 C 0.80979(13) 0.17792(15) 0.87830(17) 0.0357(9) Uani 1 1 d . U . . .
H83A H 0.786734 0.208342 0.874744 0.054 Uiso 1 1 calc R U . . .
H83B H 0.805702 0.150875 0.905794 0.054 Uiso 1 1 calc R U . . .
H83C H 0.804696 0.159172 0.842547 0.054 Uiso 1 1 calc R U . . .
C134 C 0.31092(13) 0.78218(15) 0.77868(18) 0.0363(9) Uani 1 1 d . U . . .
H134 H 0.302176 0.820580 0.774748 0.044 Uiso 1 1 calc R U . . .
C114 C 0.67594(14) 0.36589(15) 0.99333(15) 0.0356(8) Uani 1 1 d . U . . .
H11A H 0.646284 0.350756 0.994302 0.043 Uiso 1 1 calc R U . . .
H11B H 0.696044 0.383396 1.025232 0.043 Uiso 1 1 calc R U . . .
C139 C 0.41343(14) 0.40097(16) 0.90449(17) 0.0367(9) Uani 1 1 d . U . . .
H13D H 0.406005 0.378766 0.870457 0.055 Uiso 1 1 calc R U . . .
H13E H 0.414552 0.376388 0.935929 0.055 Uiso 1 1 calc R U . . .
H13F H 0.444307 0.419222 0.910052 0.055 Uiso 1 1 calc R U . . .
C222 C 0.69682(13) 0.43287(16) 0.62955(18) 0.0375(9) Uani 1 1 d . U . . .
H22C H 0.718765 0.464171 0.631298 0.056 Uiso 1 1 calc R U . . .
H22D H 0.703723 0.403180 0.606156 0.056 Uiso 1 1 calc R U . . .
H22E H 0.700668 0.418244 0.666843 0.056 Uiso 1 1 calc R U . . .
C53 C 0.29528(13) 0.51953(14) 0.64258(16) 0.0337(8) Uani 1 1 d . U . . .
H53 H 0.280244 0.554808 0.642133 0.040 Uiso 1 1 calc R U . . .
C84 C 0.91468(14) 0.14852(15) 0.90728(16) 0.0351(9) Uani 1 1 d . U . . .
H84A H 0.906901 0.127156 0.872722 0.053 Uiso 1 1 calc R U . . .
H84B H 0.912912 0.123883 0.937687 0.053 Uiso 1 1 calc R U . . .
H84C H 0.946874 0.163698 0.914783 0.053 Uiso 1 1 calc R U . . .
C133 C 0.30316(13) 0.74847(15) 0.73228(18) 0.0353(8) Uani 1 1 d . U . . .
H133 H 0.289234 0.763634 0.696551 0.042 Uiso 1 1 calc R U . . .
C223 C 0.59313(13) 0.39690(15) 0.59407(16) 0.0333(8) Uani 1 1 d . U . . .
H22F H 0.600133 0.377709 0.629803 0.050 Uiso 1 1 calc R U . . .
H22G H 0.597526 0.370838 0.565931 0.050 Uiso 1 1 calc R U . . .
H22H H 0.560235 0.410212 0.583610 0.050 Uiso 1 1 calc R U . . .
C218 C 0.68377(14) 0.78324(15) 0.72656(17) 0.0352(8) Uani 1 1 d . U . . .
H218 H 0.695367 0.820454 0.733323 0.042 Uiso 1 1 calc R U . . .
C140 C 0.30658(13) 0.42139(16) 0.87876(19) 0.0398(9) Uani 1 1 d . U . . .
H14C H 0.282145 0.449776 0.877213 0.060 Uiso 1 1 calc R U . . .
H14D H 0.305219 0.392855 0.906166 0.060 Uiso 1 1 calc R U . . .
H14E H 0.301004 0.403802 0.842392 0.060 Uiso 1 1 calc R U . . .
C154 C 0.82212(15) 0.27700(15) 0.62075(18) 0.0422(10) Uani 1 1 d . U . . .
H154 H 0.822741 0.304796 0.594040 0.051 Uiso 1 1 calc R U . . .
C24 C 0.78976(13) 0.41811(14) 0.54535(17) 0.0350(8) Uani 1 1 d . U . . .
H24A H 0.791946 0.406036 0.583100 0.052 Uiso 1 1 calc R U . . .
H24B H 0.785267 0.385340 0.521047 0.052 Uiso 1 1 calc R U . . .
H24C H 0.762764 0.443608 0.532296 0.052 Uiso 1 1 calc R U . . .
C225 C 0.67649(14) 0.58213(17) 0.62357(17) 0.0405(9) Uani 1 1 d . U . . .
H225 H 0.668978 0.571072 0.585914 0.049 Uiso 1 1 calc R U . . .
C194 C 0.90927(14) 0.65019(16) 0.90807(17) 0.0374(9) Uani 1 1 d . U . . .
H19A H 0.904552 0.629401 0.873452 0.056 Uiso 1 1 calc R U . . .
H19B H 0.907720 0.624279 0.937626 0.056 Uiso 1 1 calc R U . . .
H19C H 0.940402 0.668459 0.917729 0.056 Uiso 1 1 calc R U . . .
C28 C 0.76176(13) 0.56011(15) 0.53397(16) 0.0351(8) Uani 1 1 d . U . . .
H28A H 0.752579 0.535920 0.559016 0.042 Uiso 1 1 calc R U . . .
H28B H 0.739248 0.570870 0.500437 0.042 Uiso 1 1 calc R U . . .
C195 C 0.80291(14) 0.67239(17) 0.86573(19) 0.0422(10) Uani 1 1 d . U . . .
H19D H 0.777919 0.700059 0.864073 0.063 Uiso 1 1 calc R U . . .
H19E H 0.798085 0.639898 0.887233 0.063 Uiso 1 1 calc R U . . .
H19F H 0.801687 0.660445 0.828198 0.063 Uiso 1 1 calc R U . . .
C224 C 0.62525(15) 0.48515(17) 0.52755(16) 0.0388(9) Uani 1 1 d . U . . .
H22I H 0.597921 0.510516 0.517966 0.058 Uiso 1 1 calc R U . . .
H22J H 0.619460 0.453747 0.501492 0.058 Uiso 1 1 calc R U . . .
H22K H 0.653729 0.505436 0.525614 0.058 Uiso 1 1 calc R U . . .
B2 B 0.85784(13) 0.60730(15) 0.64466(15) 0.0209(7) Uani 1 1 d . U . . .
C1D C 0.80546(16) 0.75515(16) 0.60199(18) 0.0453(10) Uani 1 1 d . U . . .
H1D H 0.801307 0.780278 0.571811 0.054 Uiso 1 1 calc R U . . .
B4 B 0.86024(13) 0.12203(14) 0.65283(16) 0.0211(7) Uani 1 1 d . U . . .
B1 B 0.85685(13) 0.85872(15) 0.80297(16) 0.0234(7) Uani 1 1 d . U . . .
C196 C 0.86459(16) 0.72936(17) 0.97028(16) 0.0421(10) Uani 1 1 d . U . . .
H19G H 0.890747 0.756086 0.982782 0.063 Uiso 1 1 calc R U . . .
H19H H 0.869806 0.697429 0.995688 0.063 Uiso 1 1 calc R U . . .
H19I H 0.834595 0.747725 0.969582 0.063 Uiso 1 1 calc R U . . .
C110 C 0.67948(16) 0.15690(15) 0.91956(18) 0.0471(11) Uani 1 1 d . U . . .
H11C H 0.647100 0.142158 0.906298 0.071 Uiso 1 1 calc R U . . .
H11D H 0.698937 0.131334 0.947215 0.071 Uiso 1 1 calc R U . . .
H11E H 0.693100 0.160286 0.888474 0.071 Uiso 1 1 calc R U . . .
B6 B 0.63192(13) 0.61071(15) 0.69586(16) 0.0232(7) Uani 1 1 d . U . . .
C25 C 0.89401(14) 0.40154(17) 0.55675(16) 0.0406(9) Uani 1 1 d . U . . .
H25A H 0.924572 0.420400 0.561809 0.061 Uiso 1 1 calc R U . . .
H25B H 0.888034 0.376359 0.524857 0.061 Uiso 1 1 calc R U . . .
H25C H 0.894779 0.379860 0.589960 0.061 Uiso 1 1 calc R U . . .
C26 C 0.83942(15) 0.48564(18) 0.47473(15) 0.0408(9) Uani 1 1 d . U . . .
H26A H 0.807724 0.502035 0.460381 0.061 Uiso 1 1 calc R U . . .
H26B H 0.843805 0.456171 0.449609 0.061 Uiso 1 1 calc R U . . .
H26C H 0.863474 0.514787 0.477581 0.061 Uiso 1 1 calc R U . . .
C104 C 0.67264(17) 0.47581(15) 0.87623(17) 0.0453(10) Uani 1 1 d . U . . .
H104 H 0.662913 0.470228 0.908675 0.054 Uiso 1 1 calc R U . . .
C166 C 0.82428(17) -0.09641(15) 0.58314(18) 0.0475(11) Uani 1 1 d . U . . .
H16A H 0.856577 -0.111400 0.596363 0.071 Uiso 1 1 calc R U . . .
H16B H 0.804416 -0.122403 0.556316 0.071 Uiso 1 1 calc R U . . .
H16C H 0.811062 -0.091799 0.614430 0.071 Uiso 1 1 calc R U . . .
B5 B 0.64542(13) 0.37328(15) 0.84321(15) 0.0214(7) Uani 1 1 d . U . . .
B8 B 0.36266(13) 0.35520(15) 0.64518(16) 0.0237(7) Uani 1 1 d . U . . .
C20 C 0.78966(14) 0.76997(16) 0.64655(19) 0.0434(10) Uani 1 1 d . U . . .
H20 H 0.774075 0.804812 0.646590 0.052 Uiso 1 1 calc R U . . .
C155 C 0.80284(15) 0.28968(16) 0.66354(19) 0.0445(10) Uani 1 1 d . U . . .
H155 H 0.789338 0.325507 0.665412 0.053 Uiso 1 1 calc R U . . .
C197 C 0.82372(17) 0.83319(17) 0.88616(19) 0.0481(11) Uani 1 1 d . U . . .
H197 H 0.836779 0.823589 0.923961 0.058 Uiso 1 1 calc R U . . .
C167 C 0.76239(15) -0.00734(17) 0.5194(2) 0.0471(11) Uani 1 1 d . U . . .
H16D H 0.750147 0.008987 0.548219 0.071 Uiso 1 1 calc R U . . .
H16E H 0.743838 -0.040700 0.504182 0.071 Uiso 1 1 calc R U . . .
H16F H 0.759848 0.020149 0.489839 0.071 Uiso 1 1 calc R U . . .
B3 B 0.86716(13) 0.35778(14) 0.80009(15) 0.0204(7) Uani 1 1 d . U . . .
C226 C 0.71719(15) 0.60984(18) 0.6446(2) 0.0500(12) Uani 1 1 d . U . . .
B7 B 0.35334(13) 0.60579(15) 0.79612(16) 0.0231(7) Uani 1 1 d . U . . .
C198 C 0.78324(17) 0.86010(19) 0.8725(2) 0.0548(12) Uani 1 1 d . U . . .
H19J H 0.769014 0.870464 0.835151 0.066 Uiso 1 1 calc R U . . .
H19K H 0.768103 0.869272 0.900034 0.066 Uiso 1 1 calc R U . . .
C106 C 0.70864(17) 0.53530(17) 0.82254(19) 0.0558(13) Uani 1 1 d . U . . .
H106 H 0.723383 0.569746 0.818277 0.067 Uiso 1 1 calc R U . . .
C105 C 0.6932(2) 0.52617(17) 0.86855(19) 0.0620(14) Uani 1 1 d . U . . .
H105 H 0.696729 0.554921 0.895425 0.074 Uiso 1 1 calc R U . . .
C111 C 0.74235(16) 0.24681(18) 0.9802(2) 0.0596(14) Uani 1 1 d . U . . .
H11F H 0.752174 0.269974 0.953330 0.089 Uiso 1 1 calc R U . . .
H11G H 0.761796 0.212818 0.987805 0.089 Uiso 1 1 calc R U . . .
H11H H 0.746559 0.267946 1.014550 0.089 Uiso 1 1 calc R U . . .
C168 C 0.8565(2) -0.0365(2) 0.4950(2) 0.0684(16) Uani 1 1 d . U . . .
H16G H 0.850628 -0.003798 0.470610 0.103 Uiso 1 1 calc R U . . .
H16H H 0.844453 -0.070203 0.473459 0.103 Uiso 1 1 calc R U . . .
H16I H 0.890734 -0.040448 0.512361 0.103 Uiso 1 1 calc R U . . .
C233 C 0.6482(2) 0.2203(2) 1.0056(3) 0.0827(19) Uani 1 1 d . U . . .
H23J H 0.653094 0.254523 1.027895 0.124 Uiso 1 1 calc R U . . .
H23K H 0.661399 0.188259 1.029202 0.124 Uiso 1 1 calc R U . . .
H23L H 0.614172 0.214500 0.988630 0.124 Uiso 1 1 calc R U . . .
C231 C 0.2812(3) 0.1928(5) 0.5424(5) 0.055(3) Uiso 0.464(8) 1 d D U P A 1
H23A H 0.264093 0.228023 0.531072 0.083 Uiso 0.464(8) 1 calc R U P A 1
H23B H 0.278925 0.182063 0.579036 0.083 Uiso 0.464(8) 1 calc R U P A 1
H23C H 0.267228 0.163412 0.515686 0.083 Uiso 0.464(8) 1 calc R U P A 1
C230 C 0.3586(4) 0.2041(5) 0.4829(4) 0.063(3) Uiso 0.464(8) 1 d D U P A 1
H23D H 0.344781 0.238276 0.463429 0.094 Uiso 0.464(8) 1 calc R U P A 1
H23E H 0.343337 0.171308 0.461781 0.094 Uiso 0.464(8) 1 calc R U P A 1
H23F H 0.392692 0.203175 0.486745 0.094 Uiso 0.464(8) 1 calc R U P A 1
C229 C 0.2697(3) 0.3106(3) 0.5308(3) 0.106(2) Uani 1 1 d . U . . .
H22A H 0.258890 0.287598 0.555402 0.127 Uiso 1 1 calc R U . . .
H22B H 0.248358 0.321663 0.496488 0.127 Uiso 1 1 calc R U . . .
C232 C 0.3688(3) 0.1285(4) 0.5825(4) 0.050(3) Uiso 0.464(8) 1 d D U P A 1
H23G H 0.358047 0.098331 0.555461 0.075 Uiso 0.464(8) 1 calc R U P A 1
H23H H 0.354283 0.123951 0.612662 0.075 Uiso 0.464(8) 1 calc R U P A 1
H23I H 0.403469 0.126853 0.597301 0.075 Uiso 0.464(8) 1 calc R U P A 1
C2 C 0.3439(3) 0.2287(3) 0.4778(3) 0.0386(19) Uiso 0.536(8) 1 d D U P A 2
H2A H 0.340175 0.198191 0.450906 0.058 Uiso 0.536(8) 1 calc R U P A 2
H2B H 0.374026 0.248039 0.481240 0.058 Uiso 0.536(8) 1 calc R U P A 2
H2C H 0.317601 0.255228 0.465182 0.058 Uiso 0.536(8) 1 calc R U P A 2
Si9A Si 0.34370(9) 0.19624(11) 0.55378(12) 0.0251(6) Uiso 0.536(8) 1 d D U P A
2
C1 C 0.2905(3) 0.1671(4) 0.5468(4) 0.0413(19) Uiso 0.536(8) 1 d D U P A 2
H1A H 0.289699 0.150826 0.582208 0.062 Uiso 0.536(8) 1 calc R U P A 2
H1B H 0.284989 0.137620 0.518707 0.062 Uiso 0.536(8) 1 calc R U P A 2
H1C H 0.265799 0.195732 0.535554 0.062 Uiso 0.536(8) 1 calc R U P A 2
C3 C 0.3961(3) 0.1465(3) 0.5599(3) 0.042(2) Uiso 0.536(8) 1 d D U P A 2
H3A H 0.399601 0.121910 0.591862 0.062 Uiso 0.536(8) 1 calc R U P A 2
H3B H 0.425205 0.168406 0.564709 0.062 Uiso 0.536(8) 1 calc R U P A 2
H3C H 0.390260 0.123898 0.526258 0.062 Uiso 0.536(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl16 C16 1.743(3) . ?
Cl44 C41 1.743(3) . ?
Cl74 C71 1.745(3) . ?
Cl10 C99 1.745(3) . ?
Cl13 C127 1.747(3) . ?
Cl1 C161 1.744(4) . ?
Cl19 C189 1.740(3) . ?
Si5 C64 1.904(3) . ?
Si5 C82 1.878(4) . ?
Si5 C83 1.876(4) . ?
Si5 C84 1.869(3) . ?
Si4 C178 1.914(3) . ?
Si4 C194 1.864(4) . ?
Si4 C195 1.863(4) . ?
Si4 C196 1.869(4) . ?
Cl21 C211 1.744(4) . ?
Si3 C150 1.907(3) . ?
Si3 C166 1.864(4) . ?
Si3 C167 1.863(4) . ?
Si3 C168 1.860(4) . ?
Si6 C13 1.920(3) . ?
Si6 C24 1.868(4) . ?
Si6 C25 1.870(4) . ?
Si6 C26 1.869(4) . ?
Si1 C120 1.915(3) . ?
Si1 C138 1.880(4) . ?
Si1 C139 1.868(4) . ?
Si1 C140 1.876(4) . ?
Si2 C204 1.917(3) . ?
Si2 C222 1.878(4) . ?
Si2 C223 1.869(4) . ?
Si2 C224 1.878(4) . ?
Si7 C92 1.915(3) . ?
Si7 C110 1.863(4) . ?
Si7 C111 1.880(5) . ?
Si7 C233 1.832(5) . ?
Si9 C34 1.917(4) . ?
Si9 C231 2.010(9) . ?
Si9 C230 1.668(10) . ?
Si9 C232 2.016(9) . ?
O151 N2 1.404(3) . ?
O151 C177 1.369(4) . ?
O149 N1 1.406(3) . ?
O149 C65 1.367(4) . ?
O150 N202 1.409(3) . ?
O150 C11 1.362(4) . ?
O148 N147 1.415(3) . ?
O148 C149 1.371(4) . ?
O153 N5 1.409(3) . ?
O153 C93 1.368(4) . ?
O152 N 1.419(3) . ?
O152 C205 1.364(4) . ?
O154 N203 1.413(4) . ?
O154 C35 1.368(4) . ?
O155 N4 1.411(3) . ?
O155 C121 1.364(4) . ?
N61 H61 0.8800 . ?
N61 C60 1.374(4) . ?
N61 B3 1.425(4) . ?
N172 H172 0.8800 . ?
N172 C173 1.370(4) . ?
N172 B1 1.415(4) . ?
N C199 1.319(4) . ?
N1 C59 1.317(4) . ?
N89 H89 0.8800 . ?
N89 C88 1.372(4) . ?
N89 B5 1.418(5) . ?
N203 C29 1.318(4) . ?
N144 H144 0.8800 . ?
N144 C145 1.372(4) . ?
N144 B4 1.421(5) . ?
N31 H31 0.8800 . ?
N31 C30 1.369(4) . ?
N31 B8 1.421(5) . ?
N147 C146 1.319(4) . ?
N117 H117 0.8800 . ?
N117 C116 1.372(4) . ?
N117 B7 1.423(4) . ?
N2 C174 1.324(4) . ?
N3 H3 0.8800 . ?
N3 C10 1.375(4) . ?
N3 B2 1.429(5) . ?
N4 C115 1.320(4) . ?
N202 C9 1.314(4) . ?
N5 C87 1.322(4) . ?
N201 H201 0.8800 . ?
N201 C200 1.373(4) . ?
N201 B6 1.425(4) . ?
C59 C60 1.431(4) . ?
C59 C68 1.470(4) . ?
C60 C65 1.369(4) . ?
C174 C186 1.469(4) . ?
C174 C173 1.433(4) . ?
C9 C10 1.423(4) . ?
C9 C12 1.476(4) . ?
C186 C187 1.396(4) . ?
C186 C191 1.398(4) . ?
C29 C30 1.428(4) . ?
C29 C38 1.469(4) . ?
C177 C173 1.364(4) . ?
C177 C178 1.432(4) . ?
C199 C208 1.469(4) . ?
C199 C200 1.427(4) . ?
C146 C145 1.419(4) . ?
C146 C158 1.472(5) . ?
C10 C11 1.376(4) . ?
C64 C63 1.398(4) . ?
C64 C65 1.435(4) . ?
C87 C88 1.422(4) . ?
C87 C96 1.475(4) . ?
C205 C200 1.371(4) . ?
C205 C204 1.422(4) . ?
C93 C92 1.431(5) . ?
C93 C88 1.367(4) . ?
C35 C30 1.378(4) . ?
C35 C34 1.422(5) . ?
C150 C149 1.426(5) . ?
C150 C151 1.394(4) . ?
C11 C13 1.424(4) . ?
C68 C69 1.398(4) . ?
C68 C73 1.394(4) . ?
C115 C124 1.472(4) . ?
C115 C116 1.427(4) . ?
C178 C179 1.397(4) . ?
C149 C145 1.379(4) . ?
C63 C85 1.480(4) . ?
C63 B3 1.560(5) . ?
C15 H15 0.9500 . ?
C15 C12 1.403(4) . ?
C15 C14 1.393(5) . ?
C208 C209 1.393(4) . ?
C208 C213 1.399(4) . ?
C189 C188 1.392(5) . ?
C189 C190 1.383(5) . ?
C12 C19 1.391(4) . ?
C124 C125 1.389(4) . ?
C124 C129 1.405(4) . ?
C13 C18 1.386(5) . ?
C91 C92 1.391(4) . ?
C91 C113 1.479(5) . ?
C91 B5 1.551(5) . ?
C121 C116 1.380(4) . ?
C121 C120 1.424(4) . ?
C33 C34 1.387(4) . ?
C33 C228 1.483(5) . ?
C33 B8 1.563(5) . ?
C187 H187 0.9500 . ?
C187 C188 1.388(5) . ?
C151 C169 1.478(5) . ?
C151 B4 1.551(5) . ?
C120 C119 1.397(4) . ?
C203 C204 1.394(4) . ?
C203 C225 1.472(5) . ?
C203 B6 1.563(5) . ?
C34 Si9A 1.916(4) . ?
C160 H160 0.9500 . ?
C160 C159 1.386(5) . ?
C160 C161 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C16 1.383(5) . ?
C191 H191 0.9500 . ?
C191 C190 1.386(4) . ?
C159 H159 0.9500 . ?
C159 C158 1.393(4) . ?
C16 C17 1.385(5) . ?
C38 C39 1.395(4) . ?
C38 C43 1.403(4) . ?
C17 H17 0.9500 . ?
C17 C19 1.384(5) . ?
C55 H55 0.9500 . ?
C55 C50 1.406(5) . ?
C55 C54 1.391(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(4) . ?
C131 C136 1.398(5) . ?
C131 C132 1.406(5) . ?
C131 B7 1.579(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(5) . ?
C40 C41 1.382(5) . ?
C215 C220 1.404(5) . ?
C215 C216 1.403(5) . ?
C215 B6 1.576(5) . ?
C125 H125 0.9500 . ?
C125 C126 1.392(5) . ?
C188 H188 0.9500 . ?
C128 H128 0.9500 . ?
C128 C129 1.377(5) . ?
C128 C127 1.383(5) . ?
C73 H73 0.9500 . ?
C73 C72 1.384(4) . ?
C39 H39 0.9500 . ?
C18 C27 1.489(5) . ?
C18 B2 1.548(5) . ?
C97 H97 0.9500 . ?
C97 C96 1.393(4) . ?
C97 C98 1.388(5) . ?
C19 H19 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.378(5) . ?
C158 C163 1.404(4) . ?
C96 C101 1.398(4) . ?
C163 H163 0.9500 . ?
C163 C162 1.388(5) . ?
C75 C80 1.398(5) . ?
C75 C76 1.409(5) . ?
C75 B3 1.574(5) . ?
C119 C141 1.473(5) . ?
C119 B7 1.562(5) . ?
C101 H101 0.9500 . ?
C101 C100 1.383(5) . ?
C152 C157 1.397(5) . ?
C152 C153 1.403(5) . ?
C152 B4 1.569(5) . ?
C157 H157 0.9500 . ?
C157 C156 1.393(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(5) . ?
C190 H190 0.9500 . ?
C50 C51 1.404(5) . ?
C50 B8 1.567(5) . ?
C1A C22 1.404(5) . ?
C1A C1B 1.402(5) . ?
C1A B2 1.568(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.387(5) . ?
C71 C72 1.379(5) . ?
C209 H209 0.9500 . ?
C209 C210 1.393(5) . ?
C100 H100 0.9500 . ?
C100 C99 1.381(5) . ?
C41 C42 1.384(5) . ?
C220 H220 0.9500 . ?
C220 C219 1.384(5) . ?
C42 H42 0.9500 . ?
C162 H162 0.9500 . ?
C162 C161 1.384(5) . ?
C129 H129 0.9500 . ?
C180 C185 1.405(5) . ?
C180 C181 1.401(5) . ?
C180 B1 1.578(5) . ?
C184 H184 0.9500 . ?
C184 C185 1.393(5) . ?
C184 C183 1.380(5) . ?
C185 H185 0.9500 . ?
C72 H72 0.9500 . ?
C141 H141 0.9500 . ?
C141 C142 1.330(5) . ?
C103 C108 1.401(5) . ?
C103 C104 1.399(5) . ?
C103 B5 1.574(5) . ?
C108 H108 0.9500 . ?
C108 C107 1.393(5) . ?
C126 H126 0.9500 . ?
C126 C127 1.380(5) . ?
C80 H80 0.9500 . ?
C80 C79 1.394(5) . ?
C182 H182 0.9500 . ?
C182 C183 1.391(5) . ?
C182 C181 1.389(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C142 H14A 0.9500 . ?
C142 H14B 0.9500 . ?
C169 H169 0.9500 . ?
C169 C170 1.330(5) . ?
C183 H183 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.316(5) . ?
C86 H86A 0.9500 . ?
C86 H86B 0.9500 . ?
C86 C85 1.324(5) . ?
C181 H181 0.9500 . ?
C136 H136 0.9500 . ?
C136 C135 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(5) . ?
C179 B1 1.550(5) . ?
C179 C197 1.487(5) . ?
C216 H216 0.9500 . ?
C216 C217 1.385(5) . ?
C153 H153 0.9500 . ?
C153 C154 1.385(5) . ?
C85 H85 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.389(5) . ?
C79 H79 0.9500 . ?
C79 C78 1.384(5) . ?
C132 H132 0.9500 . ?
C132 C133 1.386(5) . ?
C219 H219 0.9500 . ?
C219 C218 1.388(5) . ?
C210 H210 0.9500 . ?
C210 C211 1.380(5) . ?
C228 H228 0.9500 . ?
C228 C229 1.335(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.385(5) . ?
C212 C211 1.386(5) . ?
C213 H213 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.383(6) . ?
C156 H156 0.9500 . ?
C156 C155 1.386(6) . ?
C1B H1BA 0.9500 . ?
C1B C1D 1.382(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.311(5) . ?
C217 H217 0.9500 . ?
C217 C218 1.383(6) . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C77 H77 0.9500 . ?
C77 C78 1.396(6) . ?
C170 H17A 0.9500 . ?
C170 H17B 0.9500 . ?
C107 H107 0.9500 . ?
C107 C106 1.376(6) . ?
C78 H78 0.9500 . ?
C135 H135 0.9500 . ?
C135 C134 1.388(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C134 H134 0.9500 . ?
C134 C133 1.386(6) . ?
C114 H11A 0.9500 . ?
C114 H11B 0.9500 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C53 H53 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C133 H133 0.9500 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C218 H218 0.9500 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C154 H154 0.9500 . ?
C154 C155 1.388(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C225 H225 0.9500 . ?
C225 C226 1.338(5) . ?
C194 H19A 0.9800 . ?
C194 H19B 0.9800 . ?
C194 H19C 0.9800 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C195 H19D 0.9800 . ?
C195 H19E 0.9800 . ?
C195 H19F 0.9800 . ?
C224 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
C1D H1D 0.9500 . ?
C1D C20 1.379(6) . ?
C196 H19G 0.9800 . ?
C196 H19H 0.9800 . ?
C196 H19I 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C104 H104 0.9500 . ?
C104 C105 1.384(6) . ?
C166 H16A 0.9800 . ?
C166 H16B 0.9800 . ?
C166 H16C 0.9800 . ?
C20 H20 0.9500 . ?
C155 H155 0.9500 . ?
C197 H197 0.9500 . ?
C197 C198 1.309(6) . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C167 H16F 0.9800 . ?
C198 H19J 0.9500 . ?
C198 H19K 0.9500 . ?
C106 H106 0.9500 . ?
C106 C105 1.379(7) . ?
C105 H105 0.9500 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C168 H16I 0.9800 . ?
C233 H23J 0.9800 . ?
C233 H23K 0.9800 . ?
C233 H23L 0.9800 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C230 H23D 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C229 H22A 0.9500 . ?
C229 H22B 0.9500 . ?
C232 H23G 0.9800 . ?
C232 H23H 0.9800 . ?
C232 H23I 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 Si9A 2.071(8) . ?
Si9A C1 1.673(7) . ?
Si9A C3 1.915(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
C82 Si5 C64 108.77(15) . . ?
C83 Si5 C64 109.03(16) . . ?
C83 Si5 C82 112.28(18) . . ?
C84 Si5 C64 111.32(15) . . ?
C84 Si5 C82 106.86(18) . . ?
C84 Si5 C83 108.58(18) . . ?
C194 Si4 C178 110.85(15) . . ?
C194 Si4 C196 106.38(19) . . ?
C195 Si4 C178 105.92(17) . . ?
C195 Si4 C194 109.73(19) . . ?
C195 Si4 C196 110.4(2) . . ?
C196 Si4 C178 113.62(16) . . ?
C166 Si3 C150 109.21(16) . . ?
C167 Si3 C150 109.08(17) . . ?
C167 Si3 C166 105.2(2) . . ?
C168 Si3 C150 113.37(18) . . ?
C168 Si3 C166 108.1(2) . . ?
C168 Si3 C167 111.6(3) . . ?
C24 Si6 C13 110.26(16) . . ?
C24 Si6 C25 107.79(18) . . ?
C24 Si6 C26 110.08(19) . . ?
C25 Si6 C13 109.46(16) . . ?
C26 Si6 C13 112.33(16) . . ?
C26 Si6 C25 106.77(19) . . ?
C138 Si1 C120 109.98(16) . . ?
C139 Si1 C120 110.67(15) . . ?
C139 Si1 C138 106.86(18) . . ?
C139 Si1 C140 109.59(18) . . ?
C140 Si1 C120 108.18(17) . . ?
C140 Si1 C138 111.57(19) . . ?
C222 Si2 C204 107.57(16) . . ?
C223 Si2 C204 111.30(15) . . ?
C223 Si2 C222 108.70(18) . . ?
C223 Si2 C224 106.80(17) . . ?
C224 Si2 C204 111.83(17) . . ?
C224 Si2 C222 110.62(19) . . ?
C110 Si7 C92 109.41(17) . . ?
C110 Si7 C111 104.6(2) . . ?
C111 Si7 C92 108.22(18) . . ?
C233 Si7 C92 113.9(2) . . ?
C233 Si7 C110 108.4(3) . . ?
C233 Si7 C111 112.0(3) . . ?
C34 Si9 C231 98.2(4) . . ?
C34 Si9 C232 104.9(3) . . ?
C231 Si9 C232 93.1(5) . . ?
C230 Si9 C34 130.3(5) . . ?
C230 Si9 C231 112.8(5) . . ?
C230 Si9 C232 110.8(5) . . ?
C177 O151 N2 108.5(2) . . ?
C65 O149 N1 108.4(2) . . ?
C11 O150 N202 108.6(2) . . ?
C149 O148 N147 108.5(2) . . ?
C93 O153 N5 108.4(2) . . ?
C205 O152 N 108.7(2) . . ?
C35 O154 N203 108.7(2) . . ?
C121 O155 N4 108.5(2) . . ?
C60 N61 H61 119.6 . . ?
C60 N61 B3 120.7(3) . . ?
B3 N61 H61 119.6 . . ?
C173 N172 H172 119.5 . . ?
C173 N172 B1 121.0(3) . . ?
B1 N172 H172 119.5 . . ?
C199 N O152 106.4(2) . . ?
C59 N1 O149 107.4(2) . . ?
C88 N89 H89 119.8 . . ?
C88 N89 B5 120.5(3) . . ?
B5 N89 H89 119.8 . . ?
C29 N203 O154 106.9(2) . . ?
C145 N144 H144 119.7 . . ?
C145 N144 B4 120.5(3) . . ?
B4 N144 H144 119.7 . . ?
C30 N31 H31 119.8 . . ?
C30 N31 B8 120.4(3) . . ?
B8 N31 H31 119.8 . . ?
C146 N147 O148 106.9(2) . . ?
C116 N117 H117 119.3 . . ?
C116 N117 B7 121.3(3) . . ?
B7 N117 H117 119.3 . . ?
C174 N2 O151 107.1(2) . . ?
C10 N3 H3 119.7 . . ?
C10 N3 B2 120.5(3) . . ?
B2 N3 H3 119.7 . . ?
C115 N4 O155 107.1(2) . . ?
C9 N202 O150 106.9(2) . . ?
C87 N5 O153 106.9(2) . . ?
C200 N201 H201 119.8 . . ?
C200 N201 B6 120.4(3) . . ?
B6 N201 H201 119.8 . . ?
N1 C59 C60 109.9(3) . . ?
N1 C59 C68 120.4(3) . . ?
C60 C59 C68 129.7(3) . . ?
N61 C60 C59 134.1(3) . . ?
C65 C60 N61 120.1(3) . . ?
C65 C60 C59 105.6(3) . . ?
N2 C174 C186 120.3(3) . . ?
N2 C174 C173 109.9(3) . . ?
C173 C174 C186 129.8(3) . . ?
N202 C9 C10 110.6(3) . . ?
N202 C9 C12 119.4(3) . . ?
C10 C9 C12 130.0(3) . . ?
C187 C186 C174 120.3(3) . . ?
C191 C186 C174 120.9(3) . . ?
C191 C186 C187 118.7(3) . . ?
N203 C29 C30 110.5(3) . . ?
N203 C29 C38 119.6(3) . . ?
C30 C29 C38 129.9(3) . . ?
O151 C177 C178 124.0(3) . . ?
C173 C177 O151 108.9(3) . . ?
C173 C177 C178 127.1(3) . . ?
N C199 C208 119.9(3) . . ?
N C199 C200 110.6(3) . . ?
C200 C199 C208 129.5(3) . . ?
N147 C146 C145 110.5(3) . . ?
N147 C146 C158 121.1(3) . . ?
C145 C146 C158 128.4(3) . . ?
N3 C10 C9 134.2(3) . . ?
N3 C10 C11 120.3(3) . . ?
C11 C10 C9 105.3(3) . . ?
N172 C173 C174 134.3(3) . . ?
C177 C173 N172 120.1(3) . . ?
C177 C173 C174 105.6(3) . . ?
C63 C64 Si5 124.5(2) . . ?
C63 C64 C65 113.4(3) . . ?
C65 C64 Si5 122.0(2) . . ?
N5 C87 C88 110.1(3) . . ?
N5 C87 C96 121.0(3) . . ?
C88 C87 C96 128.9(3) . . ?
O152 C205 C200 108.7(3) . . ?
O152 C205 C204 124.5(3) . . ?
C200 C205 C204 126.5(3) . . ?
O153 C93 C92 125.0(3) . . ?
C88 C93 O153 108.6(3) . . ?
C88 C93 C92 126.4(3) . . ?
O154 C35 C30 108.5(3) . . ?
O154 C35 C34 124.5(3) . . ?
C30 C35 C34 126.9(3) . . ?
C149 C150 Si3 121.5(2) . . ?
C151 C150 Si3 124.4(2) . . ?
C151 C150 C149 113.4(3) . . ?
O150 C11 C10 108.6(3) . . ?
O150 C11 C13 124.8(3) . . ?
C10 C11 C13 126.5(3) . . ?
C69 C68 C59 119.9(3) . . ?
C73 C68 C59 121.1(3) . . ?
C73 C68 C69 119.0(3) . . ?
N4 C115 C124 119.6(3) . . ?
N4 C115 C116 110.3(3) . . ?
C116 C115 C124 130.1(3) . . ?
C177 C178 Si4 119.6(2) . . ?
C179 C178 Si4 126.3(2) . . ?
C179 C178 C177 113.7(3) . . ?
O148 C149 C150 124.8(3) . . ?
O148 C149 C145 108.2(3) . . ?
C145 C149 C150 127.0(3) . . ?
C64 C63 C85 118.0(3) . . ?
C64 C63 B3 121.5(3) . . ?
C85 C63 B3 120.5(3) . . ?
C12 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C12 121.1(3) . . ?
C209 C208 C199 120.7(3) . . ?
C209 C208 C213 118.8(3) . . ?
C213 C208 C199 120.5(3) . . ?
C188 C189 Cl19 119.8(3) . . ?
C190 C189 Cl19 119.3(3) . . ?
C190 C189 C188 120.8(3) . . ?
C15 C12 C9 119.4(3) . . ?
C19 C12 C9 122.1(3) . . ?
C19 C12 C15 118.5(3) . . ?
C125 C124 C115 121.6(3) . . ?
C125 C124 C129 118.5(3) . . ?
C129 C124 C115 119.9(3) . . ?
C11 C13 Si6 121.4(2) . . ?
C18 C13 Si6 124.3(2) . . ?
C18 C13 C11 114.3(3) . . ?
C92 C91 C113 120.1(3) . . ?
C92 C91 B5 121.7(3) . . ?
C113 C91 B5 118.1(3) . . ?
N31 C30 C29 133.8(3) . . ?
N31 C30 C35 120.6(3) . . ?
C35 C30 C29 105.5(3) . . ?
C93 C92 Si7 121.0(2) . . ?
C91 C92 Si7 124.6(2) . . ?
C91 C92 C93 113.8(3) . . ?
N89 C88 C87 133.1(3) . . ?
C93 C88 N89 120.7(3) . . ?
C93 C88 C87 106.0(3) . . ?
O155 C121 C116 108.7(3) . . ?
O155 C121 C120 124.4(3) . . ?
C116 C121 C120 126.7(3) . . ?
C34 C33 C228 119.2(3) . . ?
C34 C33 B8 122.1(3) . . ?
C228 C33 B8 118.7(3) . . ?
C186 C187 H187 119.5 . . ?
C188 C187 C186 121.1(3) . . ?
C188 C187 H187 119.5 . . ?
C150 C151 C169 120.6(3) . . ?
C150 C151 B4 122.1(3) . . ?
C169 C151 B4 117.3(3) . . ?
N144 C145 C146 133.6(3) . . ?
N144 C145 C149 120.3(3) . . ?
C149 C145 C146 106.0(3) . . ?
N117 C116 C115 135.0(3) . . ?
N117 C116 C121 119.6(3) . . ?
C121 C116 C115 105.4(3) . . ?
C121 C120 Si1 121.2(2) . . ?
C119 C120 Si1 124.0(2) . . ?
C119 C120 C121 114.7(3) . . ?
C204 C203 C225 119.2(3) . . ?
C204 C203 B6 121.4(3) . . ?
C225 C203 B6 119.3(3) . . ?
C35 C34 Si9 124.3(2) . . ?
C35 C34 Si9A 120.0(2) . . ?
C33 C34 Si9 122.0(3) . . ?
C33 C34 C35 113.7(3) . . ?
C33 C34 Si9A 125.5(3) . . ?
O149 C65 C60 108.7(3) . . ?
O149 C65 C64 123.9(3) . . ?
C60 C65 C64 127.2(3) . . ?
C159 C160 H160 120.5 . . ?
C161 C160 H160 120.5 . . ?
C161 C160 C159 119.0(3) . . ?
C15 C14 H14 120.7 . . ?
C16 C14 C15 118.7(3) . . ?
C16 C14 H14 120.7 . . ?
C186 C191 H191 119.7 . . ?
C190 C191 C186 120.6(3) . . ?
C190 C191 H191 119.7 . . ?
C160 C159 H159 119.6 . . ?
C160 C159 C158 120.9(3) . . ?
C158 C159 H159 119.6 . . ?
C14 C16 Cl16 119.5(3) . . ?
C17 C16 Cl16 119.1(2) . . ?
C17 C16 C14 121.4(3) . . ?
C39 C38 C29 121.2(3) . . ?
C39 C38 C43 118.8(3) . . ?
C43 C38 C29 120.0(3) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C19 119.4(3) . . ?
C19 C17 H17 120.3 . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C50 121.6(3) . . ?
N201 C200 C199 133.4(3) . . ?
C205 C200 N201 120.8(3) . . ?
C205 C200 C199 105.5(3) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.1(3) . . ?
C70 C69 H69 119.5 . . ?
C136 C131 C132 117.6(3) . . ?
C136 C131 B7 122.0(3) . . ?
C132 C131 B7 120.3(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.8(3) . . ?
C220 C215 B6 120.6(3) . . ?
C216 C215 C220 116.8(3) . . ?
C216 C215 B6 122.6(3) . . ?
C124 C125 H125 119.5 . . ?
C124 C125 C126 121.0(3) . . ?
C126 C125 H125 119.5 . . ?
C189 C188 H188 120.5 . . ?
C187 C188 C189 119.0(3) . . ?
C187 C188 H188 120.5 . . ?
C205 C204 Si2 120.8(2) . . ?
C203 C204 Si2 124.5(2) . . ?
C203 C204 C205 114.4(3) . . ?
C129 C128 H128 120.3 . . ?
C129 C128 C127 119.4(3) . . ?
C127 C128 H128 120.3 . . ?
C68 C73 H73 119.8 . . ?
C72 C73 C68 120.4(3) . . ?
C72 C73 H73 119.8 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C13 C18 C27 118.0(3) . . ?
C13 C18 B2 122.1(3) . . ?
C27 C18 B2 119.7(3) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C98 C97 C96 120.3(3) . . ?
C12 C19 H19 119.5 . . ?
C17 C19 C12 121.0(3) . . ?
C17 C19 H19 119.5 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C159 C158 C146 121.0(3) . . ?
C159 C158 C163 118.9(3) . . ?
C163 C158 C146 120.1(3) . . ?
C97 C96 C87 120.5(3) . . ?
C97 C96 C101 119.3(3) . . ?
C101 C96 C87 120.2(3) . . ?
C158 C163 H163 119.7 . . ?
C162 C163 C158 120.7(3) . . ?
C162 C163 H163 119.7 . . ?
C80 C75 C76 117.4(3) . . ?
C80 C75 B3 121.3(3) . . ?
C76 C75 B3 121.3(3) . . ?
C120 C119 C141 118.6(3) . . ?
C120 C119 B7 120.6(3) . . ?
C141 C119 B7 120.8(3) . . ?
C96 C101 H101 119.7 . . ?
C100 C101 C96 120.6(3) . . ?
C100 C101 H101 119.7 . . ?
C157 C152 C153 117.3(3) . . ?
C157 C152 B4 119.4(3) . . ?
C153 C152 B4 123.3(3) . . ?
C152 C157 H157 119.0 . . ?
C156 C157 C152 122.0(3) . . ?
C156 C157 H157 119.0 . . ?
C69 C70 H70 120.7 . . ?
C69 C70 C71 118.6(3) . . ?
C71 C70 H70 120.7 . . ?
C189 C190 C191 119.8(3) . . ?
C189 C190 H190 120.1 . . ?
C191 C190 H190 120.1 . . ?
C55 C50 B8 119.5(3) . . ?
C51 C50 C55 117.1(3) . . ?
C51 C50 B8 123.4(3) . . ?
C22 C1A B2 120.3(3) . . ?
C1B C1A C22 116.8(3) . . ?
C1B C1A B2 122.9(3) . . ?
C97 C98 H98 120.4 . . ?
C99 C98 C97 119.3(3) . . ?
C99 C98 H98 120.4 . . ?
C70 C71 Cl74 119.4(3) . . ?
C72 C71 Cl74 119.3(2) . . ?
C72 C71 C70 121.2(3) . . ?
C208 C209 H209 119.7 . . ?
C210 C209 C208 120.6(3) . . ?
C210 C209 H209 119.7 . . ?
C101 C100 H100 120.4 . . ?
C99 C100 C101 119.2(3) . . ?
C99 C100 H100 120.4 . . ?
C40 C41 Cl44 118.9(3) . . ?
C40 C41 C42 121.0(3) . . ?
C42 C41 Cl44 120.1(3) . . ?
C215 C220 H220 118.9 . . ?
C219 C220 C215 122.3(3) . . ?
C219 C220 H220 118.9 . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C163 C162 H162 120.6 . . ?
C161 C162 C163 118.8(3) . . ?
C161 C162 H162 120.6 . . ?
C124 C129 H129 119.6 . . ?
C128 C129 C124 120.8(3) . . ?
C128 C129 H129 119.6 . . ?
C185 C180 B1 119.3(3) . . ?
C181 C180 C185 116.9(3) . . ?
C181 C180 B1 123.7(3) . . ?
C185 C184 H184 120.0 . . ?
C183 C184 H184 120.0 . . ?
C183 C184 C185 119.9(3) . . ?
C180 C185 H185 119.0 . . ?
C184 C185 C180 122.0(3) . . ?
C184 C185 H185 119.0 . . ?
C73 C72 H72 120.1 . . ?
C71 C72 C73 119.7(3) . . ?
C71 C72 H72 120.1 . . ?
C119 C141 H141 116.8 . . ?
C142 C141 C119 126.3(3) . . ?
C142 C141 H141 116.8 . . ?
C108 C103 B5 118.6(3) . . ?
C104 C103 C108 116.5(3) . . ?
C104 C103 B5 124.9(3) . . ?
C103 C108 H108 118.7 . . ?
C107 C108 C103 122.7(4) . . ?
C107 C108 H108 118.7 . . ?
C160 C161 Cl1 118.6(3) . . ?
C160 C161 C162 121.7(3) . . ?
C162 C161 Cl1 119.7(3) . . ?
C98 C99 Cl10 118.8(3) . . ?
C100 C99 Cl10 119.9(3) . . ?
C100 C99 C98 121.3(3) . . ?
C125 C126 H126 120.5 . . ?
C127 C126 C125 119.0(3) . . ?
C127 C126 H126 120.5 . . ?
C75 C80 H80 119.2 . . ?
C79 C80 C75 121.6(3) . . ?
C79 C80 H80 119.2 . . ?
C183 C182 H182 119.5 . . ?
C181 C182 H182 119.5 . . ?
C181 C182 C183 120.9(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.3(3) . . ?
C52 C51 H51 119.3 . . ?
C141 C142 H14A 120.0 . . ?
C141 C142 H14B 120.0 . . ?
H14A C142 H14B 120.0 . . ?
C151 C169 H169 117.8 . . ?
C170 C169 C151 124.5(3) . . ?
C170 C169 H169 117.8 . . ?
C184 C183 C182 119.2(3) . . ?
C184 C183 H183 120.4 . . ?
C182 C183 H183 120.4 . . ?
C91 C113 H113 117.7 . . ?
C114 C113 C91 124.6(3) . . ?
C114 C113 H113 117.7 . . ?
C128 C127 Cl13 120.1(3) . . ?
C126 C127 Cl13 118.7(3) . . ?
C126 C127 C128 121.2(3) . . ?
H86A C86 H86B 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C85 C86 H86B 120.0 . . ?
C180 C181 H181 119.5 . . ?
C182 C181 C180 121.0(3) . . ?
C182 C181 H181 119.5 . . ?
C131 C136 H136 119.4 . . ?
C135 C136 C131 121.2(4) . . ?
C135 C136 H136 119.4 . . ?
C1A C22 H22 118.8 . . ?
C21 C22 C1A 122.3(3) . . ?
C21 C22 H22 118.8 . . ?
C178 C179 B1 121.4(3) . . ?
C178 C179 C197 119.0(3) . . ?
C197 C179 B1 119.5(3) . . ?
C215 C216 H216 119.3 . . ?
C217 C216 C215 121.4(4) . . ?
C217 C216 H216 119.3 . . ?
C152 C153 H153 119.6 . . ?
C154 C153 C152 120.8(4) . . ?
C154 C153 H153 119.6 . . ?
C63 C85 H85 117.2 . . ?
C86 C85 C63 125.7(3) . . ?
C86 C85 H85 117.2 . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.1(3) . . ?
C77 C76 H76 119.5 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 H79 120.0 . . ?
C131 C132 H132 119.2 . . ?
C133 C132 C131 121.5(3) . . ?
C133 C132 H132 119.2 . . ?
C220 C219 H219 120.4 . . ?
C220 C219 C218 119.2(4) . . ?
C218 C219 H219 120.4 . . ?
C209 C210 H210 120.4 . . ?
C211 C210 C209 119.2(3) . . ?
C211 C210 H210 120.4 . . ?
C33 C228 H228 119.2 . . ?
C229 C228 C33 121.7(4) . . ?
C229 C228 H228 119.2 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 119.9(3) . . ?
C53 C54 H54 120.0 . . ?
C213 C212 H212 120.5 . . ?
C211 C212 H212 120.5 . . ?
C211 C212 C213 119.0(3) . . ?
C208 C213 H213 119.5 . . ?
C212 C213 C208 121.0(3) . . ?
C212 C213 H213 119.5 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C157 C156 H156 120.3 . . ?
C155 C156 C157 119.4(4) . . ?
C155 C156 H156 120.3 . . ?
C1A C1B H1BA 119.4 . . ?
C1D C1B C1A 121.2(4) . . ?
C1D C1B H1BA 119.4 . . ?
Si5 C82 H82A 109.5 . . ?
Si5 C82 H82B 109.5 . . ?
Si5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C18 C27 H27 118.0 . . ?
C28 C27 C18 123.9(3) . . ?
C28 C27 H27 118.0 . . ?
C210 C211 Cl21 118.9(3) . . ?
C210 C211 C212 121.4(3) . . ?
C212 C211 Cl21 119.7(3) . . ?
C216 C217 H217 119.9 . . ?
C218 C217 C216 120.1(4) . . ?
C218 C217 H217 119.9 . . ?
Si1 C138 H13A 109.5 . . ?
Si1 C138 H13B 109.5 . . ?
Si1 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C169 C170 H17A 120.0 . . ?
C169 C170 H17B 120.0 . . ?
H17A C170 H17B 120.0 . . ?
C108 C107 H107 120.5 . . ?
C106 C107 C108 119.0(4) . . ?
C106 C107 H107 120.5 . . ?
C79 C78 C77 119.6(3) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C136 C135 H135 120.0 . . ?
C136 C135 C134 119.9(4) . . ?
C134 C135 H135 120.0 . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C135 C134 H134 119.9 . . ?
C133 C134 C135 120.3(3) . . ?
C133 C134 H134 119.9 . . ?
C113 C114 H11A 120.0 . . ?
C113 C114 H11B 120.0 . . ?
H11A C114 H11B 120.0 . . ?
Si1 C139 H13D 109.5 . . ?
Si1 C139 H13E 109.5 . . ?
Si1 C139 H13F 109.5 . . ?
H13D C139 H13E 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
Si2 C222 H22C 109.5 . . ?
Si2 C222 H22D 109.5 . . ?
Si2 C222 H22E 109.5 . . ?
H22C C222 H22D 109.5 . . ?
H22C C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C54 C53 H53 120.2 . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 H53 120.2 . . ?
Si5 C84 H84A 109.5 . . ?
Si5 C84 H84B 109.5 . . ?
Si5 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C132 C133 H133 120.3 . . ?
C134 C133 C132 119.5(4) . . ?
C134 C133 H133 120.3 . . ?
Si2 C223 H22F 109.5 . . ?
Si2 C223 H22G 109.5 . . ?
Si2 C223 H22H 109.5 . . ?
H22F C223 H22G 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C219 C218 H218 119.9 . . ?
C217 C218 C219 120.3(3) . . ?
C217 C218 H218 119.9 . . ?
Si1 C140 H14C 109.5 . . ?
Si1 C140 H14D 109.5 . . ?
Si1 C140 H14E 109.5 . . ?
H14C C140 H14D 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C153 C154 H154 119.6 . . ?
C153 C154 C155 120.8(4) . . ?
C155 C154 H154 119.6 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C203 C225 H225 117.5 . . ?
C226 C225 C203 125.0(4) . . ?
C226 C225 H225 117.5 . . ?
Si4 C194 H19A 109.5 . . ?
Si4 C194 H19B 109.5 . . ?
Si4 C194 H19C 109.5 . . ?
H19A C194 H19B 109.5 . . ?
H19A C194 H19C 109.5 . . ?
H19B C194 H19C 109.5 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
Si4 C195 H19D 109.5 . . ?
Si4 C195 H19E 109.5 . . ?
Si4 C195 H19F 109.5 . . ?
H19D C195 H19E 109.5 . . ?
H19D C195 H19F 109.5 . . ?
H19E C195 H19F 109.5 . . ?
Si2 C224 H22I 109.5 . . ?
Si2 C224 H22J 109.5 . . ?
Si2 C224 H22K 109.5 . . ?
H22I C224 H22J 109.5 . . ?
H22I C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
N3 B2 C18 116.1(3) . . ?
N3 B2 C1A 118.2(3) . . ?
C18 B2 C1A 125.4(3) . . ?
C1B C1D H1D 119.7 . . ?
C20 C1D C1B 120.6(4) . . ?
C20 C1D H1D 119.7 . . ?
N144 B4 C151 116.4(3) . . ?
N144 B4 C152 118.1(3) . . ?
C151 B4 C152 125.4(3) . . ?
N172 B1 C180 115.5(3) . . ?
N172 B1 C179 116.6(3) . . ?
C179 B1 C180 127.9(3) . . ?
Si4 C196 H19G 109.5 . . ?
Si4 C196 H19H 109.5 . . ?
Si4 C196 H19I 109.5 . . ?
H19G C196 H19H 109.5 . . ?
H19G C196 H19I 109.5 . . ?
H19H C196 H19I 109.5 . . ?
Si7 C110 H11C 109.5 . . ?
Si7 C110 H11D 109.5 . . ?
Si7 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N201 B6 C203 116.2(3) . . ?
N201 B6 C215 116.5(3) . . ?
C203 B6 C215 127.2(3) . . ?
Si6 C25 H25A 109.5 . . ?
Si6 C25 H25B 109.5 . . ?
Si6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C103 C104 H104 119.5 . . ?
C105 C104 C103 121.0(4) . . ?
C105 C104 H104 119.5 . . ?
Si3 C166 H16A 109.5 . . ?
Si3 C166 H16B 109.5 . . ?
Si3 C166 H16C 109.5 . . ?
H16A C166 H16B 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
N89 B5 C91 116.2(3) . . ?
N89 B5 C103 118.5(3) . . ?
C91 B5 C103 125.1(3) . . ?
N31 B8 C33 116.2(3) . . ?
N31 B8 C50 118.5(3) . . ?
C33 B8 C50 125.2(3) . . ?
C21 C20 H20 120.0 . . ?
C1D C20 C21 120.1(3) . . ?
C1D C20 H20 120.0 . . ?
C156 C155 C154 119.5(3) . . ?
C156 C155 H155 120.2 . . ?
C154 C155 H155 120.2 . . ?
C179 C197 H197 117.4 . . ?
C198 C197 C179 125.2(4) . . ?
C198 C197 H197 117.4 . . ?
Si3 C167 H16D 109.5 . . ?
Si3 C167 H16E 109.5 . . ?
Si3 C167 H16F 109.5 . . ?
H16D C167 H16E 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
N61 B3 C63 116.3(3) . . ?
N61 B3 C75 116.7(3) . . ?
C63 B3 C75 127.0(3) . . ?
N117 B7 C131 116.2(3) . . ?
N117 B7 C119 116.4(3) . . ?
C119 B7 C131 127.3(3) . . ?
C197 C198 H19J 120.0 . . ?
C197 C198 H19K 120.0 . . ?
H19J C198 H19K 120.0 . . ?
C107 C106 H106 120.1 . . ?
C107 C106 C105 119.8(4) . . ?
C105 C106 H106 120.1 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.1(4) . . ?
C106 C105 H105 119.5 . . ?
Si7 C111 H11F 109.5 . . ?
Si7 C111 H11G 109.5 . . ?
Si7 C111 H11H 109.5 . . ?
H11F C111 H11G 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
Si3 C168 H16G 109.5 . . ?
Si3 C168 H16H 109.5 . . ?
Si3 C168 H16I 109.5 . . ?
H16G C168 H16H 109.5 . . ?
H16G C168 H16I 109.5 . . ?
H16H C168 H16I 109.5 . . ?
Si7 C233 H23J 109.5 . . ?
Si7 C233 H23K 109.5 . . ?
Si7 C233 H23L 109.5 . . ?
H23J C233 H23K 109.5 . . ?
H23J C233 H23L 109.5 . . ?
H23K C233 H23L 109.5 . . ?
Si9 C231 H23A 109.5 . . ?
Si9 C231 H23B 109.5 . . ?
Si9 C231 H23C 109.5 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
Si9 C230 H23D 109.5 . . ?
Si9 C230 H23E 109.5 . . ?
Si9 C230 H23F 109.5 . . ?
H23D C230 H23E 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
C228 C229 H22A 120.0 . . ?
C228 C229 H22B 120.0 . . ?
H22A C229 H22B 120.0 . . ?
Si9 C232 H23G 109.5 . . ?
Si9 C232 H23H 109.5 . . ?
Si9 C232 H23I 109.5 . . ?
H23G C232 H23H 109.5 . . ?
H23G C232 H23I 109.5 . . ?
H23H C232 H23I 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si9A C2 H2A 109.5 . . ?
Si9A C2 H2B 109.5 . . ?
Si9A C2 H2C 109.5 . . ?
C34 Si9A C2 103.8(3) . . ?
C1 Si9A C34 121.5(4) . . ?
C1 Si9A C2 107.9(4) . . ?
C1 Si9A C3 117.1(4) . . ?
C3 Si9A C34 107.1(3) . . ?
C3 Si9A C2 95.4(3) . . ?
Si9A C1 H1A 109.5 . . ?
Si9A C1 H1B 109.5 . . ?
Si9A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si9A C3 H3A 109.5 . . ?
Si9A C3 H3B 109.5 . . ?
Si9A C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Cl16 C16 C17 C19 -178.0(2) . . . . ?
Cl44 C41 C42 C43 178.3(3) . . . . ?
Cl74 C71 C72 C73 179.4(3) . . . . ?
Cl19 C189 C188 C187 178.6(3) . . . . ?
Cl19 C189 C190 C191 -177.7(3) . . . . ?
Si5 C64 C63 C85 -7.9(4) . . . . ?
Si5 C64 C63 B3 173.1(2) . . . . ?
Si5 C64 C65 O149 9.1(4) . . . . ?
Si5 C64 C65 C60 -176.9(3) . . . . ?
Si4 C178 C179 B1 -175.3(3) . . . . ?
Si4 C178 C179 C197 4.0(5) . . . . ?
Si3 C150 C149 O148 9.0(4) . . . . ?
Si3 C150 C149 C145 -169.2(3) . . . . ?
Si3 C150 C151 C169 -15.6(4) . . . . ?
Si3 C150 C151 B4 164.1(2) . . . . ?
Si6 C13 C18 C27 5.2(4) . . . . ?
Si6 C13 C18 B2 -179.4(2) . . . . ?
Si1 C120 C119 C141 -9.6(4) . . . . ?
Si1 C120 C119 B7 171.7(2) . . . . ?
O151 N2 C174 C186 -179.9(3) . . . . ?
O151 N2 C174 C173 0.1(3) . . . . ?
O151 C177 C173 N172 177.4(3) . . . . ?
O151 C177 C173 C174 -0.3(3) . . . . ?
O151 C177 C178 Si4 -1.5(4) . . . . ?
O151 C177 C178 C179 -175.1(3) . . . . ?
O149 N1 C59 C60 0.3(3) . . . . ?
O149 N1 C59 C68 -178.1(3) . . . . ?
O150 N202 C9 C10 0.5(3) . . . . ?
O150 N202 C9 C12 178.4(2) . . . . ?
O150 C11 C13 Si6 -5.2(4) . . . . ?
O150 C11 C13 C18 174.2(3) . . . . ?
O148 N147 C146 C145 0.0(3) . . . . ?
O148 N147 C146 C158 -179.3(3) . . . . ?
O148 C149 C145 N144 -176.2(3) . . . . ?
O148 C149 C145 C146 -0.2(3) . . . . ?
O153 N5 C87 C88 -0.1(3) . . . . ?
O153 N5 C87 C96 179.3(3) . . . . ?
O153 C93 C92 Si7 7.7(4) . . . . ?
O153 C93 C92 C91 179.6(3) . . . . ?
O153 C93 C88 N89 -175.7(3) . . . . ?
O153 C93 C88 C87 -0.5(3) . . . . ?
O152 N C199 C208 -179.1(3) . . . . ?
O152 N C199 C200 0.2(3) . . . . ?
O152 C205 C200 N201 176.3(3) . . . . ?
O152 C205 C200 C199 1.4(3) . . . . ?
O152 C205 C204 Si2 2.9(4) . . . . ?
O152 C205 C204 C203 -170.8(3) . . . . ?
O154 N203 C29 C30 0.2(3) . . . . ?
O154 N203 C29 C38 179.2(3) . . . . ?
O154 C35 C30 N31 -176.2(3) . . . . ?
O154 C35 C30 C29 -0.1(3) . . . . ?
O154 C35 C34 Si9 -5.9(5) . . . . ?
O154 C35 C34 C33 176.4(3) . . . . ?
O154 C35 C34 Si9A 5.6(4) . . . . ?
O155 N4 C115 C124 -179.5(3) . . . . ?
O155 N4 C115 C116 -0.2(3) . . . . ?
O155 C121 C116 N117 178.6(3) . . . . ?
O155 C121 C116 C115 0.1(4) . . . . ?
O155 C121 C120 Si1 8.8(5) . . . . ?
O155 C121 C120 C119 -171.3(3) . . . . ?
N61 C60 C65 O149 177.0(3) . . . . ?
N61 C60 C65 C64 2.2(5) . . . . ?
N O152 C205 C200 -1.3(3) . . . . ?
N O152 C205 C204 173.8(3) . . . . ?
N C199 C208 C209 -145.4(3) . . . . ?
N C199 C208 C213 33.9(5) . . . . ?
N C199 C200 N201 -175.0(3) . . . . ?
N C199 C200 C205 -1.0(4) . . . . ?
N1 O149 C65 C60 -0.9(3) . . . . ?
N1 O149 C65 C64 174.1(3) . . . . ?
N1 C59 C60 N61 -175.9(3) . . . . ?
N1 C59 C60 C65 -0.8(4) . . . . ?
N1 C59 C68 C69 29.9(4) . . . . ?
N1 C59 C68 C73 -149.4(3) . . . . ?
N203 O154 C35 C30 0.2(3) . . . . ?
N203 O154 C35 C34 -176.8(3) . . . . ?
N203 C29 C30 N31 175.3(3) . . . . ?
N203 C29 C30 C35 -0.1(4) . . . . ?
N203 C29 C38 C39 149.4(3) . . . . ?
N203 C29 C38 C43 -30.0(4) . . . . ?
N147 O148 C149 C150 -178.2(3) . . . . ?
N147 O148 C149 C145 0.2(3) . . . . ?
N147 C146 C145 N144 175.3(3) . . . . ?
N147 C146 C145 C149 0.1(4) . . . . ?
N147 C146 C158 C159 143.9(3) . . . . ?
N147 C146 C158 C163 -35.6(4) . . . . ?
N2 O151 C177 C173 0.4(3) . . . . ?
N2 O151 C177 C178 178.6(3) . . . . ?
N2 C174 C186 C187 20.8(4) . . . . ?
N2 C174 C186 C191 -157.2(3) . . . . ?
N2 C174 C173 N172 -177.1(3) . . . . ?
N2 C174 C173 C177 0.1(4) . . . . ?
N3 C10 C11 O150 -176.2(3) . . . . ?
N3 C10 C11 C13 0.6(5) . . . . ?
N4 O155 C121 C116 -0.2(3) . . . . ?
N4 O155 C121 C120 175.6(3) . . . . ?
N4 C115 C124 C125 -159.2(3) . . . . ?
N4 C115 C124 C129 18.4(5) . . . . ?
N4 C115 C116 N117 -178.2(3) . . . . ?
N4 C115 C116 C121 0.1(4) . . . . ?
N202 O150 C11 C10 0.8(3) . . . . ?
N202 O150 C11 C13 -176.1(3) . . . . ?
N202 C9 C10 N3 174.9(3) . . . . ?
N202 C9 C10 C11 -0.1(4) . . . . ?
N202 C9 C12 C15 -27.5(4) . . . . ?
N202 C9 C12 C19 152.3(3) . . . . ?
N5 O153 C93 C92 -177.9(3) . . . . ?
N5 O153 C93 C88 0.5(3) . . . . ?
N5 C87 C88 N89 174.7(3) . . . . ?
N5 C87 C88 C93 0.4(4) . . . . ?
N5 C87 C96 C97 145.3(3) . . . . ?
N5 C87 C96 C101 -34.9(4) . . . . ?
C59 C60 C65 O149 1.1(3) . . . . ?
C59 C60 C65 C64 -173.7(3) . . . . ?
C59 C68 C69 C70 -178.8(3) . . . . ?
C59 C68 C73 C72 179.3(3) . . . . ?
C60 N61 B3 C63 1.5(4) . . . . ?
C60 N61 B3 C75 179.6(3) . . . . ?
C60 C59 C68 C69 -148.1(3) . . . . ?
C60 C59 C68 C73 32.7(5) . . . . ?
C174 C186 C187 C188 -176.8(3) . . . . ?
C174 C186 C191 C190 177.8(3) . . . . ?
C9 C10 C11 O150 -0.5(3) . . . . ?
C9 C10 C11 C13 176.4(3) . . . . ?
C9 C12 C19 C17 179.8(3) . . . . ?
C186 C174 C173 N172 3.0(6) . . . . ?
C186 C174 C173 C177 -179.9(3) . . . . ?
C186 C187 C188 C189 -0.8(5) . . . . ?
C186 C191 C190 C189 -1.1(5) . . . . ?
C29 C38 C39 C40 -179.2(3) . . . . ?
C29 C38 C43 C42 179.2(3) . . . . ?
C177 O151 N2 C174 -0.3(3) . . . . ?
C177 C178 C179 B1 -2.2(5) . . . . ?
C177 C178 C179 C197 177.0(3) . . . . ?
C199 C208 C209 C210 178.5(3) . . . . ?
C199 C208 C213 C212 -178.5(3) . . . . ?
C146 C158 C163 C162 178.3(3) . . . . ?
C10 N3 B2 C18 -2.8(4) . . . . ?
C10 N3 B2 C1A 171.7(3) . . . . ?
C10 C9 C12 C15 149.9(3) . . . . ?
C10 C9 C12 C19 -30.3(5) . . . . ?
C10 C11 C13 Si6 178.4(2) . . . . ?
C10 C11 C13 C18 -2.1(5) . . . . ?
C173 N172 B1 C180 -178.2(3) . . . . ?
C173 N172 B1 C179 2.3(5) . . . . ?
C173 C174 C186 C187 -159.2(3) . . . . ?
C173 C174 C186 C191 22.7(5) . . . . ?
C173 C177 C178 Si4 176.5(3) . . . . ?
C173 C177 C178 C179 2.9(5) . . . . ?
C64 C63 C85 C86 -147.1(3) . . . . ?
C64 C63 B3 N61 6.4(5) . . . . ?
C64 C63 B3 C75 -171.5(3) . . . . ?
C87 C96 C101 C100 179.5(3) . . . . ?
C205 O152 N C199 0.6(3) . . . . ?
C93 O153 N5 C87 -0.3(3) . . . . ?
C35 O154 N203 C29 -0.3(3) . . . . ?
C150 C149 C145 N144 2.2(5) . . . . ?
C150 C149 C145 C146 178.2(3) . . . . ?
C150 C151 C169 C170 -57.8(5) . . . . ?
C150 C151 B4 N144 7.6(5) . . . . ?
C150 C151 B4 C152 -167.6(3) . . . . ?
C11 O150 N202 C9 -0.8(3) . . . . ?
C11 C13 C18 C27 -174.3(3) . . . . ?
C11 C13 C18 B2 1.1(4) . . . . ?
C68 C59 C60 N61 2.3(6) . . . . ?
C68 C59 C60 C65 177.3(3) . . . . ?
C68 C69 C70 C71 -0.2(5) . . . . ?
C68 C73 C72 C71 -0.8(5) . . . . ?
C115 C124 C125 C126 177.8(3) . . . . ?
C115 C124 C129 C128 -176.7(3) . . . . ?
C178 C177 C173 N172 -0.8(5) . . . . ?
C178 C177 C173 C174 -178.5(3) . . . . ?
C178 C179 B1 N172 -0.1(5) . . . . ?
C178 C179 B1 C180 -179.6(3) . . . . ?
C178 C179 C197 C198 -135.4(5) . . . . ?
C149 O148 N147 C146 -0.2(3) . . . . ?
C149 C150 C151 C169 173.9(3) . . . . ?
C149 C150 C151 B4 -6.4(4) . . . . ?
C63 C64 C65 O149 -168.7(3) . . . . ?
C63 C64 C65 C60 5.4(5) . . . . ?
C15 C12 C19 C17 -0.3(5) . . . . ?
C15 C14 C16 Cl16 177.9(2) . . . . ?
C15 C14 C16 C17 -0.3(5) . . . . ?
C208 C199 C200 N201 4.2(6) . . . . ?
C208 C199 C200 C205 178.2(3) . . . . ?
C208 C209 C210 C211 0.2(5) . . . . ?
C12 C9 C10 N3 -2.7(6) . . . . ?
C12 C9 C10 C11 -177.6(3) . . . . ?
C12 C15 C14 C16 0.1(5) . . . . ?
C124 C115 C116 N117 1.1(6) . . . . ?
C124 C115 C116 C121 179.3(3) . . . . ?
C124 C125 C126 C127 -1.7(5) . . . . ?
C13 C18 C27 C28 72.5(5) . . . . ?
C13 C18 B2 N3 1.2(5) . . . . ?
C13 C18 B2 C1A -172.9(3) . . . . ?
C30 N31 B8 C33 -3.4(4) . . . . ?
C30 N31 B8 C50 172.4(3) . . . . ?
C30 C29 C38 C39 -31.9(5) . . . . ?
C30 C29 C38 C43 148.7(3) . . . . ?
C30 C35 C34 Si9 177.6(3) . . . . ?
C30 C35 C34 C33 -0.2(5) . . . . ?
C30 C35 C34 Si9A -170.9(3) . . . . ?
C92 C93 C88 N89 2.7(5) . . . . ?
C92 C93 C88 C87 177.8(3) . . . . ?
C92 C91 C113 C114 -60.9(5) . . . . ?
C92 C91 B5 N89 9.4(5) . . . . ?
C92 C91 B5 C103 -166.1(3) . . . . ?
C88 N89 B5 C91 -5.1(4) . . . . ?
C88 N89 B5 C103 170.7(3) . . . . ?
C88 C87 C96 C97 -35.5(5) . . . . ?
C88 C87 C96 C101 144.3(3) . . . . ?
C88 C93 C92 Si7 -170.4(3) . . . . ?
C88 C93 C92 C91 1.5(5) . . . . ?
C121 O155 N4 C115 0.2(3) . . . . ?
C121 C120 C119 C141 170.5(3) . . . . ?
C121 C120 C119 B7 -8.1(5) . . . . ?
C187 C186 C191 C190 -0.3(5) . . . . ?
C151 C150 C149 O148 179.8(3) . . . . ?
C151 C150 C149 C145 1.6(5) . . . . ?
C145 N144 B4 C151 -3.6(4) . . . . ?
C145 N144 B4 C152 172.0(3) . . . . ?
C145 C146 C158 C159 -35.4(5) . . . . ?
C145 C146 C158 C163 145.2(3) . . . . ?
C116 N117 B7 C131 176.5(3) . . . . ?
C116 N117 B7 C119 0.2(5) . . . . ?
C116 C115 C124 C125 21.6(5) . . . . ?
C116 C115 C124 C129 -160.7(3) . . . . ?
C116 C121 C120 Si1 -176.2(3) . . . . ?
C116 C121 C120 C119 3.6(5) . . . . ?
C120 C121 C116 N117 3.0(5) . . . . ?
C120 C121 C116 C115 -175.5(3) . . . . ?
C120 C119 C141 C142 -150.9(4) . . . . ?
C120 C119 B7 N117 6.6(5) . . . . ?
C120 C119 B7 C131 -169.3(3) . . . . ?
C34 C35 C30 N31 0.8(5) . . . . ?
C34 C35 C30 C29 176.9(3) . . . . ?
C34 C33 C228 C229 73.8(5) . . . . ?
C34 C33 B8 N31 4.1(5) . . . . ?
C34 C33 B8 C50 -171.4(3) . . . . ?
C65 O149 N1 C59 0.4(3) . . . . ?
C65 C64 C63 C85 169.8(3) . . . . ?
C65 C64 C63 B3 -9.2(4) . . . . ?
C160 C159 C158 C146 -178.3(3) . . . . ?
C160 C159 C158 C163 1.1(5) . . . . ?
C14 C15 C12 C9 -179.9(3) . . . . ?
C14 C15 C12 C19 0.2(5) . . . . ?
C14 C16 C17 C19 0.2(5) . . . . ?
C191 C186 C187 C188 1.3(5) . . . . ?
C159 C160 C161 Cl1 -179.1(2) . . . . ?
C159 C160 C161 C162 -0.9(5) . . . . ?
C159 C158 C163 C162 -1.1(5) . . . . ?
C16 C17 C19 C12 0.1(5) . . . . ?
C38 C29 C30 N31 -3.5(6) . . . . ?
C38 C29 C30 C35 -178.9(3) . . . . ?
C38 C43 C42 C41 0.4(5) . . . . ?
C55 C50 C51 C52 0.3(5) . . . . ?
C55 C50 B8 N31 -46.9(4) . . . . ?
C55 C50 B8 C33 128.5(4) . . . . ?
C55 C54 C53 C52 0.7(5) . . . . ?
C200 N201 B6 C203 2.4(5) . . . . ?
C200 N201 B6 C215 -177.6(3) . . . . ?
C200 C199 C208 C209 35.4(5) . . . . ?
C200 C199 C208 C213 -145.3(3) . . . . ?
C200 C205 C204 Si2 177.0(3) . . . . ?
C200 C205 C204 C203 3.3(5) . . . . ?
C69 C68 C73 C72 0.1(5) . . . . ?
C69 C70 C71 Cl74 -178.9(2) . . . . ?
C69 C70 C71 C72 -0.5(5) . . . . ?
C131 C136 C135 C134 1.5(5) . . . . ?
C131 C132 C133 C134 0.1(5) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C215 C220 C219 C218 0.7(5) . . . . ?
C215 C216 C217 C218 0.9(6) . . . . ?
C125 C124 C129 C128 1.0(5) . . . . ?
C125 C126 C127 Cl13 -177.7(3) . . . . ?
C125 C126 C127 C128 2.3(5) . . . . ?
C188 C189 C190 C191 1.7(5) . . . . ?
C204 C205 C200 N201 1.4(5) . . . . ?
C204 C205 C200 C199 -173.5(3) . . . . ?
C204 C203 C225 C226 -136.9(5) . . . . ?
C204 C203 B6 N201 2.4(5) . . . . ?
C204 C203 B6 C215 -177.6(3) . . . . ?
C73 C68 C69 C70 0.5(5) . . . . ?
C39 C38 C43 C42 -0.2(5) . . . . ?
C39 C40 C41 Cl44 -178.3(2) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C97 C96 C101 C100 -0.7(5) . . . . ?
C97 C98 C99 Cl10 -178.8(2) . . . . ?
C97 C98 C99 C100 0.0(5) . . . . ?
C43 C38 C39 C40 0.2(5) . . . . ?
C158 C146 C145 N144 -5.4(6) . . . . ?
C158 C146 C145 C149 179.4(3) . . . . ?
C158 C163 C162 C161 0.1(5) . . . . ?
C96 C87 C88 N89 -4.6(6) . . . . ?
C96 C87 C88 C93 -178.9(3) . . . . ?
C96 C97 C98 C99 0.0(5) . . . . ?
C96 C101 C100 C99 0.6(5) . . . . ?
C163 C162 C161 Cl1 179.0(3) . . . . ?
C163 C162 C161 C160 0.9(5) . . . . ?
C75 C80 C79 C78 1.7(5) . . . . ?
C75 C76 C77 C78 1.3(6) . . . . ?
C101 C100 C99 Cl10 178.5(3) . . . . ?
C101 C100 C99 C98 -0.3(5) . . . . ?
C152 C157 C156 C155 -2.0(5) . . . . ?
C152 C153 C154 C155 -2.3(6) . . . . ?
C157 C152 C153 C154 0.3(5) . . . . ?
C157 C152 B4 N144 -47.7(4) . . . . ?
C157 C152 B4 C151 127.4(4) . . . . ?
C157 C156 C155 C154 -0.1(6) . . . . ?
C70 C71 C72 C73 1.1(5) . . . . ?
C190 C189 C188 C187 -0.7(5) . . . . ?
C50 C55 C54 C53 -1.8(5) . . . . ?
C50 C51 C52 C53 -1.4(6) . . . . ?
C1A C22 C21 C20 -1.1(5) . . . . ?
C1A C1B C1D C20 -1.1(6) . . . . ?
C98 C97 C96 C87 -179.8(3) . . . . ?
C98 C97 C96 C101 0.3(5) . . . . ?
C209 C208 C213 C212 0.9(5) . . . . ?
C209 C210 C211 Cl21 179.5(3) . . . . ?
C209 C210 C211 C212 0.4(5) . . . . ?
C41 C40 C39 C38 -0.4(5) . . . . ?
C220 C215 C216 C217 0.2(5) . . . . ?
C220 C215 B6 N201 48.9(4) . . . . ?
C220 C215 B6 C203 -131.1(4) . . . . ?
C220 C219 C218 C217 0.5(5) . . . . ?
C129 C124 C125 C126 0.1(5) . . . . ?
C129 C128 C127 Cl13 178.9(3) . . . . ?
C129 C128 C127 C126 -1.2(5) . . . . ?
C185 C180 C181 C182 -0.8(5) . . . . ?
C185 C180 B1 N172 45.8(4) . . . . ?
C185 C180 B1 C179 -134.8(4) . . . . ?
C185 C184 C183 C182 -0.5(5) . . . . ?
C141 C119 B7 N117 -172.0(3) . . . . ?
C141 C119 B7 C131 12.1(5) . . . . ?
C103 C108 C107 C106 -0.5(6) . . . . ?
C103 C104 C105 C106 -1.4(8) . . . . ?
C108 C103 C104 C105 0.3(6) . . . . ?
C108 C103 B5 N89 -44.8(4) . . . . ?
C108 C103 B5 C91 130.5(3) . . . . ?
C108 C107 C106 C105 -0.6(6) . . . . ?
C161 C160 C159 C158 -0.1(5) . . . . ?
C80 C75 C76 C77 -0.8(5) . . . . ?
C80 C75 B3 N61 51.3(4) . . . . ?
C80 C75 B3 C63 -130.9(4) . . . . ?
C80 C79 C78 C77 -1.2(5) . . . . ?
C51 C50 B8 N31 134.8(3) . . . . ?
C51 C50 B8 C33 -49.8(5) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C169 C151 B4 N144 -172.6(3) . . . . ?
C169 C151 B4 C152 12.1(5) . . . . ?
C183 C184 C185 C180 0.4(5) . . . . ?
C183 C182 C181 C180 0.7(5) . . . . ?
C113 C91 C92 Si7 -15.2(4) . . . . ?
C113 C91 C92 C93 173.3(3) . . . . ?
C113 C91 B5 N89 -171.3(3) . . . . ?
C113 C91 B5 C103 13.3(5) . . . . ?
C127 C128 C129 C124 -0.5(5) . . . . ?
C181 C180 C185 C184 0.2(5) . . . . ?
C181 C180 B1 N172 -129.9(3) . . . . ?
C181 C180 B1 C179 49.6(5) . . . . ?
C181 C182 C183 C184 -0.1(5) . . . . ?
C136 C131 C132 C133 0.4(5) . . . . ?
C136 C131 B7 N117 -127.4(3) . . . . ?
C136 C131 B7 C119 48.4(5) . . . . ?
C136 C135 C134 C133 -1.0(6) . . . . ?
C22 C1A C1B C1D -0.3(5) . . . . ?
C22 C1A B2 N3 -44.6(4) . . . . ?
C22 C1A B2 C18 129.4(3) . . . . ?
C22 C21 C20 C1D -0.3(6) . . . . ?
C216 C215 C220 C219 -1.1(5) . . . . ?
C216 C215 B6 N201 -129.9(4) . . . . ?
C216 C215 B6 C203 50.1(5) . . . . ?
C216 C217 C218 C219 -1.3(6) . . . . ?
C153 C152 C157 C156 1.9(5) . . . . ?
C153 C152 B4 N144 134.8(3) . . . . ?
C153 C152 B4 C151 -50.0(5) . . . . ?
C153 C154 C155 C156 2.2(6) . . . . ?
C85 C63 B3 N61 -172.6(3) . . . . ?
C85 C63 B3 C75 9.6(5) . . . . ?
C76 C75 C80 C79 -0.7(5) . . . . ?
C76 C75 B3 N61 -126.6(3) . . . . ?
C76 C75 B3 C63 51.3(5) . . . . ?
C76 C77 C78 C79 -0.3(6) . . . . ?
C132 C131 C136 C135 -1.2(5) . . . . ?
C132 C131 B7 N117 49.2(4) . . . . ?
C132 C131 B7 C119 -134.9(4) . . . . ?
C228 C33 C34 Si9 3.6(4) . . . . ?
C228 C33 C34 C35 -178.5(3) . . . . ?
C228 C33 C34 Si9A -8.4(5) . . . . ?
C228 C33 B8 N31 -179.6(3) . . . . ?
C228 C33 B8 C50 4.9(5) . . . . ?
C54 C55 C50 C51 1.3(5) . . . . ?
C54 C55 C50 B8 -177.1(3) . . . . ?
C213 C208 C209 C210 -0.8(5) . . . . ?
C213 C212 C211 Cl21 -179.4(3) . . . . ?
C213 C212 C211 C210 -0.3(6) . . . . ?
C1B C1A C22 C21 1.4(5) . . . . ?
C1B C1A B2 N3 137.2(3) . . . . ?
C1B C1A B2 C18 -48.8(5) . . . . ?
C1B C1D C20 C21 1.4(6) . . . . ?
C27 C18 B2 N3 176.5(3) . . . . ?
C27 C18 B2 C1A 2.4(5) . . . . ?
C211 C212 C213 C208 -0.4(6) . . . . ?
C107 C106 C105 C104 1.5(8) . . . . ?
C135 C134 C133 C132 0.2(5) . . . . ?
C225 C203 C204 Si2 -1.8(5) . . . . ?
C225 C203 C204 C205 171.7(3) . . . . ?
C225 C203 B6 N201 -174.2(3) . . . . ?
C225 C203 B6 C215 5.8(6) . . . . ?
B2 N3 C10 C9 -172.3(3) . . . . ?
B2 N3 C10 C11 2.0(4) . . . . ?
B2 C18 C27 C28 -103.0(4) . . . . ?
B2 C1A C22 C21 -176.9(3) . . . . ?
B2 C1A C1B C1D 178.0(4) . . . . ?
B4 N144 C145 C146 -175.6(3) . . . . ?
B4 N144 C145 C149 -0.9(4) . . . . ?
B4 C151 C169 C170 122.4(4) . . . . ?
B4 C152 C157 C156 -175.7(3) . . . . ?
B4 C152 C153 C154 177.8(3) . . . . ?
B1 N172 C173 C174 174.8(3) . . . . ?
B1 N172 C173 C177 -2.0(5) . . . . ?
B1 C180 C185 C184 -175.7(3) . . . . ?
B1 C180 C181 C182 175.0(3) . . . . ?
B1 C179 C197 C198 43.9(7) . . . . ?
B6 N201 C200 C199 169.0(3) . . . . ?
B6 N201 C200 C205 -4.3(5) . . . . ?
B6 C203 C204 Si2 -178.4(3) . . . . ?
B6 C203 C204 C205 -5.0(5) . . . . ?
B6 C203 C225 C226 39.8(6) . . . . ?
B6 C215 C220 C219 -180.0(3) . . . . ?
B6 C215 C216 C217 179.1(3) . . . . ?
C104 C103 C108 C107 0.6(5) . . . . ?
C104 C103 B5 N89 138.9(4) . . . . ?
C104 C103 B5 C91 -45.8(5) . . . . ?
B5 N89 C88 C87 -174.1(3) . . . . ?
B5 N89 C88 C93 -0.4(4) . . . . ?
B5 C91 C92 Si7 164.2(2) . . . . ?
B5 C91 C92 C93 -7.3(4) . . . . ?
B5 C91 C113 C114 119.8(4) . . . . ?
B5 C103 C108 C107 -176.0(3) . . . . ?
B5 C103 C104 C105 176.7(4) . . . . ?
B8 N31 C30 C29 -173.6(3) . . . . ?
B8 N31 C30 C35 1.3(4) . . . . ?
B8 C33 C34 Si9 179.9(3) . . . . ?
B8 C33 C34 C35 -2.3(4) . . . . ?
B8 C33 C34 Si9A 167.9(3) . . . . ?
B8 C33 C228 C229 -102.6(5) . . . . ?
B8 C50 C51 C52 178.6(3) . . . . ?
C197 C179 B1 N172 -179.4(4) . . . . ?
C197 C179 B1 C180 1.2(6) . . . . ?
B3 N61 C60 C59 168.9(3) . . . . ?
B3 N61 C60 C65 -5.6(5) . . . . ?
B3 C63 C85 C86 31.9(5) . . . . ?
B3 C75 C80 C79 -178.7(3) . . . . ?
B3 C75 C76 C77 177.2(3) . . . . ?
B7 N117 C116 C115 173.3(4) . . . . ?
B7 N117 C116 C121 -4.8(5) . . . . ?
B7 C131 C136 C135 175.5(3) . . . . ?
B7 C131 C132 C133 -176.4(3) . . . . ?
B7 C119 C141 C142 27.7(5) . . . . ?

_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 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.823
