# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_exp_2957_auto
_database_code_depnum_ccdc_archive 'CCDC 2309832'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H76 B3 K N6 O, C6 H6'
_chemical_formula_sum            'C60 H82 B3 K N6 O'
_chemical_formula_weight         974.84
_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'
K K 0.3868 1.0657 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.1162(6)
_cell_length_b                   13.2745(3)
_cell_length_c                   18.3072(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.891(2)
_cell_angle_gamma                90
_cell_volume                     5702.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15881
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      78.9650
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25377
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.271
_diffrn_reflns_theta_min         3.767
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5561
_reflns_number_total             6077
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.055
_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)+(0.0837P)²+3.0541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C21-C25 \\sim C21-C25A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C21-C27 \\sim C21-C27A
 with sigma of 0.04
 C21-C26 \\sim C21-C26A
 with sigma of 0.04
 C27-C26 \\sim C27A-C26A
 with sigma of 0.04
2. Others
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25A)=Sof(H25A)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C25)=Sof(H25)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C25A(H25A)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C19(H19), C6(H6), C18(H18), C20(H20), C8(H8), C7(H7),
 C30(H30), C29(H29), C28(H28)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.500000 0.44257(3) 0.250000 0.03813(14) Uani 1 2 d S T P . .
N8 N 0.65733(4) 0.82856(8) 0.30312(6) 0.0247(2) Uani 1 1 d . . . . .
N25 N 0.55057(4) 0.78845(8) 0.27134(6) 0.0211(2) Uani 1 1 d . . . . .
N11 N 0.63770(4) 0.67359(8) 0.34259(6) 0.0235(2) Uani 1 1 d . . . . .
C4 C 0.61932(5) 0.57972(10) 0.36297(7) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.53032(5) 0.89177(10) 0.25007(8) 0.0269(3) Uani 1 1 d . . . . .
H1A H 0.530787 0.909060 0.198822 0.032 Uiso 1 1 calc R U . . .
H1B H 0.553875 0.939497 0.288021 0.032 Uiso 1 1 calc R U . . .
C16 C 0.66162(5) 0.92481(10) 0.27075(7) 0.0254(3) Uani 1 1 d . . . . .
C2 C 0.69704(5) 0.68661(11) 0.36514(8) 0.0302(3) Uani 1 1 d . . . . .
H2 H 0.724248 0.639321 0.392190 0.036 Uiso 1 1 calc R U . . .
C5 C 0.63264(6) 0.49095(11) 0.33103(8) 0.0305(3) Uani 1 1 d . . . . .
C9 C 0.59309(6) 0.57653(11) 0.41921(7) 0.0311(3) Uani 1 1 d . . . . .
C21 C 0.69041(6) 1.00328(11) 0.32131(8) 0.0308(3) Uani 1 1 d D . . . .
C17 C 0.64120(6) 0.93715(11) 0.18907(8) 0.0305(3) Uani 1 1 d . . . . .
C3 C 0.70849(5) 0.77642(11) 0.34212(8) 0.0306(3) Uani 1 1 d . . . . .
H3 H 0.744840 0.801133 0.350498 0.037 Uiso 1 1 calc R U . . .
C10 C 0.65515(7) 0.49499(12) 0.26413(10) 0.0375(3) Uani 1 1 d . . . . .
H10 H 0.676849 0.557755 0.270165 0.045 Uiso 1 1 calc R U . . .
C13 C 0.58053(7) 0.67265(13) 0.45417(8) 0.0371(3) Uani 1 1 d . . . . .
H13 H 0.569973 0.724126 0.413098 0.044 Uiso 1 1 calc R U . . .
C19 C 0.67950(7) 1.10626(13) 0.20763(10) 0.0423(4) Uani 1 1 d . . . . .
H19 H 0.685868 1.166756 0.186460 0.051 Uiso 1 1 calc R U . . .
C22 C 0.61338(7) 0.85011(13) 0.13485(8) 0.0386(3) Uani 1 1 d . . . . .
H22 H 0.590966 0.811773 0.159480 0.046 Uiso 1 1 calc R U . . .
C6 C 0.62198(7) 0.39844(12) 0.35953(10) 0.0429(4) Uani 1 1 d . . . . .
H6 H 0.631980 0.339020 0.340757 0.052 Uiso 1 1 calc R U . . .
C18 C 0.65022(7) 1.02953(13) 0.15914(9) 0.0383(3) Uani 1 1 d . . . . .
H18 H 0.636182 1.039607 0.105330 0.046 Uiso 1 1 calc R U . . .
C20 C 0.69942(7) 1.09303(12) 0.28796(10) 0.0391(3) Uani 1 1 d . . . . .
H20 H 0.719215 1.145089 0.320274 0.047 Uiso 1 1 calc R U . . .
C8 C 0.58132(8) 0.48209(14) 0.44363(9) 0.0439(4) Uani 1 1 d . . . . .
H8 H 0.562851 0.478245 0.479454 0.053 Uiso 1 1 calc R U . . .
B2 B 0.60977(6) 0.76460(10) 0.30209(7) 0.0212(3) Uani 1 1 d . . . . .
B1 B 0.500000 0.71982(15) 0.250000 0.0220(4) Uani 1 2 d S T P . .
C7 C 0.59662(9) 0.39421(14) 0.41554(10) 0.0514(5) Uani 1 1 d . . . . .
H7 H 0.589900 0.332176 0.434230 0.062 Uiso 1 1 calc R U . . .
C14 C 0.63427(9) 0.70920(17) 0.52002(11) 0.0552(5) Uani 1 1 d . . . . .
H14A H 0.645581 0.660048 0.561178 0.083 Uiso 1 1 calc R U . . .
H14B H 0.626436 0.772039 0.540129 0.083 Uiso 1 1 calc R U . . .
H14C H 0.664431 0.718415 0.499987 0.083 Uiso 1 1 calc R U . . .
C15 C 0.53119(9) 0.6625(2) 0.48411(12) 0.0599(5) Uani 1 1 d . . . . .
H15A H 0.497571 0.641046 0.442153 0.090 Uiso 1 1 calc R U . . .
H15B H 0.524191 0.726429 0.503505 0.090 Uiso 1 1 calc R U . . .
H15C H 0.540838 0.613657 0.525472 0.090 Uiso 1 1 calc R U . . .
C23 C 0.65870(10) 0.77918(18) 0.12610(13) 0.0621(6) Uani 1 1 d . . . . .
H23A H 0.681908 0.814973 0.102935 0.093 Uiso 1 1 calc R U . . .
H23B H 0.640474 0.723487 0.093241 0.093 Uiso 1 1 calc R U . . .
H23C H 0.682183 0.754535 0.176637 0.093 Uiso 1 1 calc R U . . .
C30 C 0.52762(12) 0.16585(16) 0.19787(16) 0.0670(6) Uani 1 1 d . . . . .
H30 H 0.546175 0.167587 0.162076 0.080 Uiso 1 1 calc R U . . .
C29 C 0.55828(10) 0.16490(17) 0.27582(17) 0.0695(6) Uani 1 1 d . . . . .
H29 H 0.597891 0.164704 0.293496 0.083 Uiso 1 1 calc R U . . .
C24 C 0.57272(10) 0.8845(2) 0.05473(10) 0.0636(6) Uani 1 1 d . . . . .
H24A H 0.544747 0.929243 0.061285 0.095 Uiso 1 1 calc R U . . .
H24B H 0.554013 0.826850 0.024839 0.095 Uiso 1 1 calc R U . . .
H24C H 0.593847 0.918853 0.027726 0.095 Uiso 1 1 calc R U . . .
C28 C 0.53096(12) 0.16423(18) 0.32795(14) 0.0723(7) Uani 1 1 d . . . . .
H28 H 0.551966 0.162668 0.381291 0.087 Uiso 1 1 calc R U . . .
C11 C 0.60573(10) 0.5018(3) 0.18653(12) 0.0744(8) Uani 1 1 d . . . . .
C12 C 0.69524(12) 0.4101(2) 0.2644(2) 0.0809(8) Uani 1 1 d . . . . .
H12A H 0.725865 0.408015 0.314159 0.121 Uiso 1 1 calc R U . . .
H12B H 0.710439 0.421063 0.223833 0.121 Uiso 1 1 calc R U . . .
H12C H 0.674923 0.347391 0.255517 0.121 Uiso 1 1 calc R U . . .
O1 O 0.500000 0.62264(10) 0.250000 0.0341(3) Uani 1 2 d S T P . .
C25 C 0.7123(3) 0.9891(8) 0.4114(4) 0.030(2) Uani 0.546(12) 1 d D . P A 1
H25 H 0.730825 0.922902 0.422262 0.037 Uiso 0.546(12) 1 calc R U P A 1
C27 C 0.7559(4) 1.0650(6) 0.4588(4) 0.079(2) Uani 0.546(12) 1 d D . P A 1
H27A H 0.787039 1.067570 0.440095 0.119 Uiso 0.546(12) 1 calc R U P A 1
H27B H 0.769841 1.045335 0.512842 0.119 Uiso 0.546(12) 1 calc R U P A 1
H27C H 0.738467 1.130255 0.453628 0.119 Uiso 0.546(12) 1 calc R U P A 1
C26 C 0.66255(18) 0.9852(6) 0.4405(2) 0.0591(17) Uani 0.546(12) 1 d D . P A 1
H26A H 0.641821 1.047446 0.428215 0.089 Uiso 0.546(12) 1 calc R U P A 1
H26B H 0.676756 0.975075 0.496039 0.089 Uiso 0.546(12) 1 calc R U P A 1
H26C H 0.637708 0.930515 0.415424 0.089 Uiso 0.546(12) 1 calc R U P A 1
C26A C 0.6728(3) 1.0609(10) 0.4410(3) 0.081(3) Uani 0.454(12) 1 d D . P A 2
H26D H 0.675070 1.130125 0.427284 0.121 Uiso 0.454(12) 1 calc R U P A 2
H26E H 0.686686 1.054228 0.496861 0.121 Uiso 0.454(12) 1 calc R U P A 2
H26F H 0.633827 1.038890 0.419828 0.121 Uiso 0.454(12) 1 calc R U P A 2
C25A C 0.7089(4) 0.9963(11) 0.4075(6) 0.048(4) Uani 0.454(12) 1 d D . P A 2
H25A H 0.706118 0.925831 0.421797 0.057 Uiso 0.454(12) 1 calc R U P A 2
C27A C 0.7705(2) 1.0299(7) 0.4447(4) 0.0531(17) Uani 0.454(12) 1 d D . P A 2
H27D H 0.793769 0.992099 0.422711 0.080 Uiso 0.454(12) 1 calc R U P A 2
H27E H 0.783437 1.018519 0.500060 0.080 Uiso 0.454(12) 1 calc R U P A 2
H27F H 0.773326 1.100347 0.434745 0.080 Uiso 0.454(12) 1 calc R U P A 2
H11A H 0.5902(14) 0.434(3) 0.1788(18) 0.087(10) Uiso 1 1 d . . . . .
H11C H 0.5746(15) 0.553(3) 0.1837(19) 0.098(10) Uiso 1 1 d . . . . .
H11B H 0.6210(14) 0.509(3) 0.144(2) 0.100(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C4 3.4861(12) . ?
K1 C5 3.1916(14) 2_655 ?
K1 C5 3.1917(14) . ?
K1 C6 3.0607(16) 2_655 ?
K1 C6 3.0608(16) . ?
K1 C8 3.4423(15) 2_655 ?
K1 C8 3.4423(16) . ?
K1 C7 3.2001(17) 2_655 ?
K1 C7 3.2001(17) . ?
K1 C11 3.350(3) 2_655 ?
K1 C11 3.350(3) . ?
K1 O1 2.3903(14) . ?
K1 H11A 2.99(3) . ?
K1 H11C 2.96(3) . ?
N8 C16 1.4286(16) . ?
N8 C3 1.4090(17) . ?
N8 B2 1.4602(16) . ?
N25 C1 1.4664(16) . ?
N25 B2 1.4250(16) . ?
N25 B1 1.4974(15) . ?
N11 C4 1.4240(16) . ?
N11 C2 1.4082(16) . ?
N11 B2 1.4597(17) . ?
C4 C5 1.4078(19) . ?
C4 C9 1.4071(19) . ?
C1 C1 1.522(2) 2_655 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C16 C21 1.4097(19) . ?
C16 C17 1.4067(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.330(2) . ?
C5 C10 1.522(2) . ?
C5 C6 1.397(2) . ?
C9 C13 1.510(2) . ?
C9 C8 1.397(2) . ?
C21 C20 1.394(2) . ?
C21 C25 1.553(7) . ?
C21 C25A 1.480(10) . ?
C17 C22 1.521(2) . ?
C17 C18 1.394(2) . ?
C3 H3 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.520(3) . ?
C10 C12 1.510(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.533(2) . ?
C13 C15 1.529(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(2) . ?
C19 C20 1.385(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.529(3) . ?
C22 C24 1.528(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.383(3) . ?
B1 O1 1.290(2) . ?
C7 H7 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.359(4) . ?
C30 C28 1.376(4) 2_655 ?
C29 H29 0.9300 . ?
C29 C28 1.360(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28 0.9300 . ?
C11 H11A 0.97(3) . ?
C11 H11C 1.03(4) . ?
C11 H11B 0.99(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C27 1.513(8) . ?
C25 C26 1.524(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C26A C25A 1.527(12) . ?
C25A H25A 0.9800 . ?
C25A C27A 1.519(10) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?

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
C4 K1 H11A 69.8(6) . . ?
C4 K1 H11C 56.5(6) . . ?
C5 K1 C4 134.80(4) 2_655 . ?
C5 K1 C4 23.82(3) . . ?
C5 K1 C5 156.78(5) 2_655 . ?
C5 K1 C8 49.68(4) 2_655 2_655 ?
C5 K1 C8 125.85(4) . 2_655 ?
C5 K1 C8 49.69(4) . . ?
C5 K1 C8 125.85(4) 2_655 . ?
C5 K1 C7 44.51(4) . . ?
C5 K1 C7 142.55(5) . 2_655 ?
C5 K1 C7 44.51(4) 2_655 2_655 ?
C5 K1 C7 142.55(5) 2_655 . ?
C5 K1 C11 128.07(5) 2_655 . ?
C5 K1 C11 44.67(5) . . ?
C5 K1 C11 128.08(5) . 2_655 ?
C5 K1 C11 44.67(5) 2_655 2_655 ?
C5 K1 H11A 129.2(6) 2_655 . ?
C5 K1 H11A 51.9(6) . . ?
C5 K1 H11C 51.9(6) . . ?
C5 K1 H11C 114.7(7) 2_655 . ?
C6 K1 C4 159.47(4) 2_655 . ?
C6 K1 C4 42.56(4) . . ?
C6 K1 C5 25.71(4) 2_655 2_655 ?
C6 K1 C5 167.96(4) . 2_655 ?
C6 K1 C5 25.71(4) . . ?
C6 K1 C5 167.96(4) 2_655 . ?
C6 K1 C6 157.93(6) 2_655 . ?
C6 K1 C8 42.84(5) . . ?
C6 K1 C8 42.85(5) 2_655 2_655 ?
C6 K1 C8 142.33(5) 2_655 . ?
C6 K1 C8 142.33(5) . 2_655 ?
C6 K1 C7 25.49(5) 2_655 2_655 ?
C6 K1 C7 25.49(5) . . ?
C6 K1 C7 145.68(5) 2_655 . ?
C6 K1 C7 145.68(5) . 2_655 ?
C6 K1 C11 62.62(5) 2_655 2_655 ?
C6 K1 C11 123.35(5) . 2_655 ?
C6 K1 C11 62.62(5) . . ?
C6 K1 C11 123.35(5) 2_655 . ?
C6 K1 H11A 62.7(6) . . ?
C6 K1 H11A 116.3(6) 2_655 . ?
C6 K1 H11C 117.3(6) 2_655 . ?
C6 K1 H11C 74.4(7) . . ?
C8 K1 C4 40.59(3) . . ?
C8 K1 C4 126.89(4) 2_655 . ?
C8 K1 C8 162.47(6) . 2_655 ?
C8 K1 H11A 79.7(6) 2_655 . ?
C8 K1 H11A 101.0(6) . . ?
C8 K1 H11C 96.7(6) . . ?
C8 K1 H11C 74.5(6) 2_655 . ?
C7 K1 C4 48.83(4) . . ?
C7 K1 C4 150.20(5) 2_655 . ?
C7 K1 C8 23.68(5) 2_655 2_655 ?
C7 K1 C8 167.67(5) 2_655 . ?
C7 K1 C8 23.68(5) . . ?
C7 K1 C8 167.67(5) . 2_655 ?
C7 K1 C7 156.86(7) . 2_655 ?
C7 K1 C11 98.39(6) 2_655 . ?
C7 K1 C11 98.39(6) . 2_655 ?
C7 K1 C11 87.04(5) . . ?
C7 K1 C11 87.04(5) 2_655 2_655 ?
C7 K1 H11A 88.2(6) . . ?
C7 K1 H11A 90.9(6) 2_655 . ?
C7 K1 H11C 95.1(6) 2_655 . ?
C7 K1 H11C 96.4(6) . . ?
C11 K1 C4 106.96(6) 2_655 . ?
C11 K1 C4 57.52(5) . . ?
C11 K1 C8 81.93(5) 2_655 . ?
C11 K1 C8 93.94(5) . . ?
C11 K1 C8 93.94(5) 2_655 2_655 ?
C11 K1 C8 81.93(5) . 2_655 ?
C11 K1 C11 152.83(13) . 2_655 ?
C11 K1 H11A 167.8(7) 2_655 . ?
C11 K1 H11A 16.5(6) . . ?
C11 K1 H11C 136.1(7) 2_655 . ?
C11 K1 H11C 17.4(7) . . ?
O1 K1 C4 58.52(2) . . ?
O1 K1 C5 78.39(3) . . ?
O1 K1 C5 78.39(3) . 2_655 ?
O1 K1 C6 101.04(3) . 2_655 ?
O1 K1 C6 101.04(3) . . ?
O1 K1 C8 81.23(3) . . ?
O1 K1 C8 81.23(3) . 2_655 ?
O1 K1 C7 101.57(3) . . ?
O1 K1 C7 101.57(3) . 2_655 ?
O1 K1 C11 76.42(7) . 2_655 ?
O1 K1 C11 76.42(7) . . ?
O1 K1 H11A 92.2(7) . . ?
O1 K1 H11C 60.2(7) . . ?
H11A K1 H11C 32.1(9) . . ?
C16 N8 B2 134.19(11) . . ?
C3 N8 C16 117.35(10) . . ?
C3 N8 B2 108.36(11) . . ?
C1 N25 B1 108.55(10) . . ?
B2 N25 C1 121.80(10) . . ?
B2 N25 B1 129.53(11) . . ?
C4 N11 B2 135.67(10) . . ?
C2 N11 C4 116.02(10) . . ?
C2 N11 B2 108.30(10) . . ?
N11 C4 K1 126.30(7) . . ?
C5 C4 K1 66.28(7) . . ?
C5 C4 N11 118.45(11) . . ?
C9 C4 K1 83.72(7) . . ?
C9 C4 N11 119.88(12) . . ?
C9 C4 C5 121.43(12) . . ?
N25 C1 C1 104.63(7) . 2_655 ?
N25 C1 H1A 110.8 . . ?
N25 C1 H1B 110.8 . . ?
C1 C1 H1A 110.8 2_655 . ?
C1 C1 H1B 110.8 2_655 . ?
H1A C1 H1B 108.9 . . ?
C21 C16 N8 119.03(12) . . ?
C17 C16 N8 119.49(12) . . ?
C17 C16 C21 121.28(12) . . ?
N11 C2 H2 125.0 . . ?
C3 C2 N11 110.06(11) . . ?
C3 C2 H2 125.0 . . ?
C4 C5 K1 89.90(8) . . ?
C4 C5 C10 121.08(12) . . ?
C10 C5 K1 105.00(9) . . ?
C6 C5 K1 71.90(9) . . ?
C6 C5 C4 118.36(14) . . ?
C6 C5 C10 120.48(14) . . ?
C4 C9 C13 120.51(12) . . ?
C8 C9 C4 117.95(14) . . ?
C8 C9 C13 121.49(13) . . ?
C16 C21 C25 120.8(4) . . ?
C16 C21 C25A 123.1(5) . . ?
C20 C21 C16 117.99(13) . . ?
C20 C21 C25 121.2(4) . . ?
C20 C21 C25A 118.9(5) . . ?
C16 C17 C22 120.92(13) . . ?
C18 C17 C16 118.12(13) . . ?
C18 C17 C22 120.85(13) . . ?
N8 C3 H3 125.1 . . ?
C2 C3 N8 109.87(11) . . ?
C2 C3 H3 125.1 . . ?
C5 C10 H10 106.9 . . ?
C11 C10 C5 109.90(13) . . ?
C11 C10 H10 106.9 . . ?
C12 C10 C5 114.17(17) . . ?
C12 C10 H10 106.9 . . ?
C12 C10 C11 111.7(2) . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 110.02(13) . . ?
C9 C13 C15 113.31(15) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.17(15) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.85(14) . . ?
C20 C19 H19 120.1 . . ?
C17 C22 H22 107.4 . . ?
C17 C22 C23 110.50(13) . . ?
C17 C22 C24 113.21(16) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 110.55(16) . . ?
K1 C6 H6 105.0 . . ?
C5 C6 K1 82.38(9) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 K1 82.88(11) . . ?
C7 C6 C5 120.74(16) . . ?
C7 C6 H6 119.6 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.39(14) . . ?
C19 C18 H18 119.3 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.32(14) . . ?
C19 C20 H20 119.3 . . ?
K1 C8 H8 117.1 . . ?
C9 C8 K1 85.57(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 K1 68.29(9) . . ?
C7 C8 C9 121.27(15) . . ?
C7 C8 H8 119.4 . . ?
N25 B2 N8 127.55(11) . . ?
N25 B2 N11 129.00(11) . . ?
N11 B2 N8 103.41(10) . . ?
N25 B1 N25 105.05(14) 2_655 . ?
O1 B1 N25 127.48(7) . 2_655 ?
O1 B1 N25 127.47(7) . . ?
K1 C7 H7 110.5 . . ?
C6 C7 K1 71.64(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 K1 88.02(10) . . ?
C8 C7 C6 120.14(15) . . ?
C8 C7 H7 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C28 119.8(2) . 2_655 ?
C28 C30 H30 120.1 2_655 . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C28 H28 119.9 2_655 . ?
C29 C28 C30 120.3(2) . 2_655 ?
C29 C28 H28 119.9 . . ?
K1 C11 H11A 60.4(19) . . ?
K1 C11 H11C 59.4(19) . . ?
K1 C11 H11B 151(2) . . ?
C10 C11 K1 98.39(12) . . ?
C10 C11 H11A 103.4(19) . . ?
C10 C11 H11C 116.1(18) . . ?
C10 C11 H11B 109(2) . . ?
H11A C11 H11C 111(3) . . ?
H11A C11 H11B 103(3) . . ?
H11C C11 H11B 113(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
B1 O1 K1 180.0 . . ?
C21 C25 H25 106.7 . . ?
C27 C25 C21 116.0(7) . . ?
C27 C25 H25 106.7 . . ?
C27 C25 C26 109.7(5) . . ?
C26 C25 C21 110.5(5) . . ?
C26 C25 H25 106.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
C21 C25A C26A 112.8(8) . . ?
C21 C25A H25A 108.6 . . ?
C21 C25A C27A 110.0(7) . . ?
C26A C25A H25A 108.6 . . ?
C27A C25A C26A 108.2(8) . . ?
C27A C25A H25A 108.6 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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
K1 C4 C5 C10 107.53(12) . . . . ?
K1 C4 C5 C6 -69.27(12) . . . . ?
K1 C4 C9 C13 -124.33(11) . . . . ?
K1 C4 C9 C8 58.21(12) . . . . ?
K1 C5 C10 C11 14.4(2) . . . . ?
K1 C5 C10 C12 -111.99(17) . . . . ?
K1 C5 C6 C7 -76.99(15) . . . . ?
K1 C6 C7 C8 -76.43(16) . . . . ?
K1 C8 C7 C6 67.39(15) . . . . ?
N8 C16 C21 C20 173.22(13) . . . . ?
N8 C16 C21 C25 -5.6(4) . . . . ?
N8 C16 C21 C25A -9.7(6) . . . . ?
N8 C16 C17 C22 1.43(19) . . . . ?
N8 C16 C17 C18 -174.79(12) . . . . ?
N11 C4 C5 K1 -119.82(10) . . . . ?
N11 C4 C5 C10 -12.30(18) . . . . ?
N11 C4 C5 C6 170.91(12) . . . . ?
N11 C4 C9 C13 4.25(18) . . . . ?
N11 C4 C9 C8 -173.21(12) . . . . ?
N11 C2 C3 N8 0.24(16) . . . . ?
C4 N11 C2 C3 179.39(12) . . . . ?
C4 N11 B2 N8 -179.34(13) . . . . ?
C4 N11 B2 N25 2.9(2) . . . . ?
C4 C5 C10 C11 -84.8(2) . . . . ?
C4 C5 C10 C12 148.84(18) . . . . ?
C4 C5 C6 K1 79.72(11) . . . . ?
C4 C5 C6 C7 2.7(2) . . . . ?
C4 C9 C13 C14 -81.58(17) . . . . ?
C4 C9 C13 C15 154.61(14) . . . . ?
C4 C9 C8 K1 -59.12(11) . . . . ?
C4 C9 C8 C7 2.1(2) . . . . ?
C1 N25 B2 N8 -12.90(18) . . . . ?
C1 N25 B2 N11 164.30(12) . . . . ?
C1 N25 B1 N25 -9.63(6) . . . 2_655 ?
C1 N25 B1 O1 170.37(6) . . . . ?
C16 N8 C3 C2 -176.85(12) . . . . ?
C16 N8 B2 N25 -6.4(2) . . . . ?
C16 N8 B2 N11 175.86(12) . . . . ?
C16 C21 C20 C19 1.7(2) . . . . ?
C16 C21 C25 C27 163.7(6) . . . . ?
C16 C21 C25 C26 -70.6(8) . . . . ?
C16 C21 C25A C26A -107.2(9) . . . . ?
C16 C21 C25A C27A 132.0(7) . . . . ?
C16 C17 C22 C23 -79.73(18) . . . . ?
C16 C17 C22 C24 155.65(15) . . . . ?
C16 C17 C18 C19 1.6(2) . . . . ?
C2 N11 C4 K1 -142.49(9) . . . . ?
C2 N11 C4 C5 -62.26(15) . . . . ?
C2 N11 C4 C9 112.13(13) . . . . ?
C2 N11 B2 N8 0.40(13) . . . . ?
C2 N11 B2 N25 -177.32(12) . . . . ?
C5 C4 C9 C13 178.46(12) . . . . ?
C5 C4 C9 C8 1.00(19) . . . . ?
C5 C10 C11 K1 -13.37(18) . . . . ?
C5 C6 C7 K1 76.72(14) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C9 C4 C5 K1 65.89(11) . . . . ?
C9 C4 C5 C10 173.41(12) . . . . ?
C9 C4 C5 C6 -3.38(19) . . . . ?
C9 C8 C7 K1 -70.19(15) . . . . ?
C9 C8 C7 C6 -2.8(3) . . . . ?
C21 C16 C17 C22 176.27(13) . . . . ?
C21 C16 C17 C18 0.0(2) . . . . ?
C17 C16 C21 C20 -1.6(2) . . . . ?
C17 C16 C21 C25 179.5(4) . . . . ?
C17 C16 C21 C25A 175.4(5) . . . . ?
C3 N8 C16 C21 -62.87(16) . . . . ?
C3 N8 C16 C17 112.08(14) . . . . ?
C3 N8 B2 N25 177.50(12) . . . . ?
C3 N8 B2 N11 -0.27(13) . . . . ?
C10 C5 C6 K1 -97.10(12) . . . . ?
C10 C5 C6 C7 -174.09(15) . . . . ?
C13 C9 C8 K1 123.45(12) . . . . ?
C13 C9 C8 C7 -175.30(15) . . . . ?
C22 C17 C18 C19 -174.65(15) . . . . ?
C6 C5 C10 C11 92.0(2) . . . . ?
C6 C5 C10 C12 -34.4(2) . . . . ?
C18 C17 C22 C23 96.39(19) . . . . ?
C18 C17 C22 C24 -28.2(2) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C20 C21 C25 C27 -15.1(9) . . . . ?
C20 C21 C25 C26 110.6(6) . . . . ?
C20 C21 C25A C26A 69.8(10) . . . . ?
C20 C21 C25A C27A -50.9(11) . . . . ?
C20 C19 C18 C17 -1.6(3) . . . . ?
C8 C9 C13 C14 95.79(17) . . . . ?
C8 C9 C13 C15 -28.0(2) . . . . ?
B2 N8 C16 C21 121.27(15) . . . . ?
B2 N8 C16 C17 -63.78(19) . . . . ?
B2 N8 C3 C2 0.03(16) . . . . ?
B2 N25 C1 C1 -159.44(12) . . . 2_655 ?
B2 N25 B1 N25 174.49(13) . . . 2_655 ?
B2 N25 B1 O1 -5.51(13) . . . . ?
B2 N11 C4 K1 37.24(19) . . . . ?
B2 N11 C4 C5 117.47(15) . . . . ?
B2 N11 C4 C9 -68.15(18) . . . . ?
B2 N11 C2 C3 -0.41(15) . . . . ?
B1 N25 C1 C1 24.31(14) . . . 2_655 ?
B1 N25 B2 N8 162.49(10) . . . . ?
B1 N25 B2 N11 -20.31(19) . . . . ?
C30 C29 C28 C30 -0.9(3) . . . 2_655 ?
C28 C30 C29 C28 -1.2(3) 2_655 . . . ?
C12 C10 C11 K1 114.40(16) . . . . ?
C25 C21 C20 C19 -179.5(4) . . . . ?
C25A C21 C20 C19 -175.5(5) . . . . ?

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

data_BOSiCl3_auto
_database_code_depnum_ccdc_archive 'CCDC 2309833'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C54 H76 B3 Cl3 N6 O Si)'
_chemical_formula_sum            'C108 H152 B6 Cl6 N12 O2 Si2'
_chemical_formula_weight         1984.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.47230(10)
_cell_length_b                   23.17940(10)
_cell_length_c                   24.88890(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11233.76(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38517
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.4140
_cell_measurement_theta_min      3.7780
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66695
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.402
_diffrn_reflns_theta_min         3.456
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                21315
_reflns_number_total             22991
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 8673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         22991
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.061
_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)+(0.0656P)²+3.5453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C66-C71 \\sim C66-C72
 with sigma of 0.02
 C71-C76 \\sim C72-C75
 with sigma of 0.02
 C71-C73 \\sim C72-C74
 with sigma of 0.02
 C66-C76 \\sim C66-C75
 with sigma of 0.04
 C66-C73 \\sim C66-C74
 with sigma of 0.04
 C76-C73 \\sim C75-C74
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 C71, C76, C73, C72, C75, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C72)=Sof(H72)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C74)=Sof(H74A)=
 Sof(H74B)=Sof(H74C)=1-FVAR(1)
 Sof(C71)=Sof(H71)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=FVAR(1)
 Fixed Sof: H67(0.5) H67A(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C69(0.5)
 H69A(0.5) H69B(0.5) H69C(0.5) C68(0.5) H68A(0.5) H68B(0.5) H68C(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C25(H25), C28(H28), C52(H52), C40(H40), C16(H16), C37(H37),
 C49(H49), C83(H83), C85(H85), C97(H97), C106(H106), C71(H71), C109(H109),
 C94(H94), C67(H67), C67(H67A), C72(H72)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C55(H55A,H55B), C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C33(H33), C34(H34), C5(H5), C4(H4), C59(H59), C35(H35), C6(H6),
 C23(H23), C11(H11), C57(H57), C58(H58), C81(H81), C47(H47), C63(H63), C9(H9),
 C79(H79), C22(H22), C45(H45), C80(H80), C60(H60), C46(H46), C10(H10), C21(H21),
  C64(H64), C65(H65), C92(H92), C90(H90), C102(H102), C91(H91), C104(H104),
 C103(H103)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C50(H50A,H50B,H50C), C15(H15A,H15B,H15C), C02E(H02A,H02B,
 H02C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C18(H18A,
 H18B,H18C), C17(H17A,H17B,H17C), C38(H38A,H38B,H38C), C84(H84A,H84B,H84C),
 C53(H53A,H53B,H53C), C02V(H02D,H02E,H02F), C98(H98A,H98B,H98C), C30(H30A,H30B,
 H30C), C39(H39A,H39B,H39C), C99(H99A,H99B,H99C), C51(H51A,H51B,H51C),
 C108(H10A,H10B,H10C), C42(H42A,H42B,H42C), C96(H96A,H96B,H96C), C110(H11A,H11B,
 H11C), C86(H86A,H86B,H86C), C54(H54A,H54B,H54C), C111(H11D,H11E,H11F),
 C95(H95A,H95B,H95C), C107(H10D,H10E,H10F), C87(H87A,H87B,H87C), C76(H76A,H76B,
 H76C), C41(H41A,H41B,H41C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.38746(4) 0.64670(3) 0.20013(3) 0.03122(16) Uani 1 1 d . . . . .
Cl3 Cl 0.36994(4) 0.78348(4) 0.22800(3) 0.03411(17) Uani 1 1 d . . . . .
Cl4 Cl 0.68487(4) 0.63996(4) 0.70383(3) 0.03466(18) Uani 1 1 d . . . . .
Cl1 Cl 0.30020(4) 0.72848(4) 0.11824(4) 0.03619(18) Uani 1 1 d . . . . .
Si1 Si 0.38241(4) 0.72665(4) 0.16778(3) 0.02210(16) Uani 1 1 d . . . . .
Cl6 Cl 0.70364(5) 0.77492(4) 0.73683(4) 0.0397(2) Uani 1 1 d . . . . .
Si2 Si 0.69282(4) 0.72089(4) 0.67403(4) 0.02625(17) Uani 1 1 d . . . . .
Cl5 Cl 0.77709(4) 0.72267(5) 0.62670(4) 0.0437(2) Uani 1 1 d . . . . .
O1 O 0.44877(10) 0.74218(9) 0.13399(9) 0.0219(4) Uani 1 1 d . . . . .
O2 O 0.62804(11) 0.73860(10) 0.63905(9) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.54306(12) 0.81469(11) 0.13827(10) 0.0187(5) Uani 1 1 d . . . . .
N4 N 0.55792(12) 0.61065(10) 0.13305(9) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.59717(13) 0.62785(11) 0.21784(10) 0.0211(5) Uani 1 1 d . . . . .
N6 N 0.54097(13) 0.89093(11) 0.06379(10) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.56815(12) 0.71842(11) 0.16259(9) 0.0192(5) Uani 1 1 d . . . . .
N5 N 0.48256(12) 0.91657(10) 0.13941(10) 0.0198(5) Uani 1 1 d . . . . .
N10 N 0.51302(14) 0.60607(11) 0.62315(11) 0.0242(5) Uani 1 1 d . . . . .
N12 N 0.53090(13) 0.89805(11) 0.57876(10) 0.0220(5) Uani 1 1 d . . . . .
N8 N 0.53197(13) 0.80893(11) 0.63893(11) 0.0236(5) Uani 1 1 d . . . . .
N9 N 0.46093(13) 0.62003(11) 0.70424(11) 0.0250(5) Uani 1 1 d . . . . .
N11 N 0.58652(14) 0.91109(12) 0.65826(11) 0.0269(5) Uani 1 1 d . . . . .
N7 N 0.50632(13) 0.71209(12) 0.65949(11) 0.0239(5) Uani 1 1 d . . . . .
C3 C 0.59702(16) 0.56839(13) 0.20811(12) 0.0226(6) Uani 1 1 d . . . . .
H3 H 0.611094 0.539676 0.233017 0.027 Uiso 1 1 calc R U . . .
C19 C 0.54399(15) 0.61210(13) 0.07638(11) 0.0207(6) Uani 1 1 d . . . . .
C32 C 0.47335(16) 0.91649(13) 0.23781(13) 0.0234(6) Uani 1 1 d . . . . .
C33 C 0.43170(17) 0.91685(14) 0.28347(13) 0.0274(6) Uani 1 1 d . . . . .
H33 H 0.452304 0.913599 0.317938 0.033 Uiso 1 1 calc R U . . .
C2 C 0.61879(14) 0.80957(13) 0.14488(13) 0.0221(6) Uani 1 1 d . . . . .
H2A H 0.637584 0.843381 0.164228 0.027 Uiso 1 1 calc R U . . .
H2B H 0.641830 0.806323 0.109555 0.027 Uiso 1 1 calc R U . . .
C31 C 0.44163(15) 0.91960(12) 0.18713(12) 0.0208(5) Uani 1 1 d . . . . .
C13 C 0.51139(17) 0.67433(15) 0.30224(13) 0.0283(7) Uani 1 1 d . . . . .
H13 H 0.499176 0.680762 0.263672 0.034 Uiso 1 1 calc R U . . .
C25 C 0.66258(16) 0.65709(14) 0.06186(13) 0.0267(6) Uani 1 1 d . . . . .
H25 H 0.656138 0.670129 0.099825 0.032 Uiso 1 1 calc R U . . .
C20 C 0.59334(17) 0.63677(13) 0.04165(12) 0.0246(6) Uani 1 1 d . . . . .
C43 C 0.57037(16) 0.86091(14) 0.01919(12) 0.0233(6) Uani 1 1 d . . . . .
C48 C 0.52963(17) 0.82068(15) -0.00900(12) 0.0262(6) Uani 1 1 d . . . . .
C34 C 0.36117(17) 0.92182(14) 0.27962(13) 0.0282(7) Uani 1 1 d . . . . .
H34 H 0.333612 0.921484 0.311116 0.034 Uiso 1 1 calc R U . . .
C77 C 0.50505(15) 0.87631(13) 0.52853(12) 0.0218(6) Uani 1 1 d . . . . .
C5 C 0.48464(16) 0.96330(13) 0.10363(13) 0.0260(6) Uani 1 1 d . . . . .
H5 H 0.464868 1.000134 0.110027 0.031 Uiso 1 1 calc R U . . .
C1 C 0.62830(15) 0.75448(12) 0.17772(13) 0.0226(6) Uani 1 1 d . . . . .
H1A H 0.671884 0.734985 0.168255 0.027 Uiso 1 1 calc R U . . .
H1B H 0.628203 0.762962 0.216704 0.027 Uiso 1 1 calc R U . . .
C24 C 0.48395(16) 0.58645(13) 0.05631(12) 0.0231(6) Uani 1 1 d . . . . .
C4 C 0.57397(15) 0.55814(12) 0.15822(12) 0.0210(6) Uani 1 1 d . . . . .
H4 H 0.569230 0.521067 0.142369 0.025 Uiso 1 1 calc R U . . .
C7 C 0.62969(16) 0.65054(13) 0.26523(12) 0.0226(6) Uani 1 1 d . . . . .
C82 C 0.54925(17) 0.84490(14) 0.49487(13) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.70133(17) 0.64686(14) 0.26936(13) 0.0268(6) Uani 1 1 d . . . . .
C12 C 0.58922(17) 0.67472(14) 0.30628(12) 0.0253(6) Uani 1 1 d . . . . .
C59 C 0.48571(18) 0.55375(13) 0.64219(14) 0.0283(7) Uani 1 1 d . . . . .
H59 H 0.488771 0.517770 0.624077 0.034 Uiso 1 1 calc R U . . .
C35 C 0.33096(16) 0.92730(13) 0.22959(14) 0.0266(6) Uani 1 1 d . . . . .
H35 H 0.282602 0.932080 0.227170 0.032 Uiso 1 1 calc R U . . .
C36 C 0.36991(15) 0.92597(12) 0.18266(13) 0.0227(6) Uani 1 1 d . . . . .
C28 C 0.43389(16) 0.55316(15) 0.09118(13) 0.0264(6) Uani 1 1 d . . . . .
H28 H 0.445085 0.561380 0.129637 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51877(17) 0.94809(14) 0.05903(13) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.526654 0.972363 0.028897 0.032 Uiso 1 1 calc R U . . .
C23 C 0.47222(18) 0.58857(15) 0.00074(13) 0.0291(7) Uani 1 1 d . . . . .
H23 H 0.431371 0.572234 -0.013552 0.035 Uiso 1 1 calc R U . . .
C11 C 0.62262(19) 0.69527(16) 0.35173(14) 0.0320(7) Uani 1 1 d . . . . .
H11 H 0.596527 0.713145 0.379351 0.038 Uiso 1 1 calc R U . . .
B1 B 0.51705(16) 0.75775(14) 0.14425(12) 0.0173(6) Uani 1 1 d . . . . .
C57 C 0.54757(17) 0.95632(13) 0.58426(13) 0.0258(6) Uani 1 1 d . . . . .
H57 H 0.537213 0.985761 0.558971 0.031 Uiso 1 1 calc R U . . .
C44 C 0.63811(17) 0.87330(14) 0.00329(13) 0.0264(6) Uani 1 1 d . . . . .
C52 C 0.45509(17) 0.80862(16) 0.00701(13) 0.0300(7) Uani 1 1 d . . . . .
H52 H 0.451853 0.814848 0.046687 0.036 Uiso 1 1 calc R U . . .
C58 C 0.58064(18) 0.96405(14) 0.63111(14) 0.0297(7) Uani 1 1 d . . . . .
H58 H 0.597526 0.999938 0.643957 0.036 Uiso 1 1 calc R U . . .
C78 C 0.43733(16) 0.88920(14) 0.51309(13) 0.0250(6) Uani 1 1 d . . . . .
C55 C 0.45596(16) 0.80250(14) 0.64002(14) 0.0281(6) Uani 1 1 d . . . . .
H55A H 0.437224 0.799178 0.603170 0.034 Uiso 1 1 calc R U . . .
H55B H 0.434123 0.835777 0.658170 0.034 Uiso 1 1 calc R U . . .
C61 C 0.62544(18) 0.90955(13) 0.70771(14) 0.0291(7) Uani 1 1 d . . . . .
C88 C 0.42929(18) 0.64169(14) 0.75216(13) 0.0287(7) Uani 1 1 d . . . . .
C81 C 0.52473(19) 0.82826(16) 0.44475(14) 0.0333(7) Uani 1 1 d . . . . .
H81 H 0.553894 0.807194 0.421262 0.040 Uiso 1 1 calc R U . . .
C47 C 0.55809(19) 0.79413(16) -0.05412(13) 0.0326(7) Uani 1 1 d . . . . .
H47 H 0.531680 0.766756 -0.073612 0.039 Uiso 1 1 calc R U . . .
C40 C 0.33357(17) 0.93167(16) 0.12872(14) 0.0308(7) Uani 1 1 d . . . . .
H40 H 0.367404 0.922826 0.099632 0.037 Uiso 1 1 calc R U . . .
C63 C 0.6320(2) 0.89910(16) 0.80355(14) 0.0343(7) Uani 1 1 d . . . . .
H63 H 0.610658 0.891190 0.837074 0.041 Uiso 1 1 calc R U . . .
C89 C 0.47092(19) 0.65682(15) 0.79627(14) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.73177(18) 0.66639(17) 0.31673(15) 0.0335(7) Uani 1 1 d . . . . .
H9 H 0.780097 0.663231 0.321019 0.040 Uiso 1 1 calc R U . . .
C79 C 0.41532(17) 0.87127(15) 0.46236(14) 0.0294(7) Uani 1 1 d . . . . .
H79 H 0.369735 0.879563 0.451158 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5190(2) 0.61396(16) -0.03348(13) 0.0345(8) Uani 1 1 d . . . . .
H22 H 0.509896 0.615377 -0.070964 0.041 Uiso 1 1 calc R U . . .
C45 C 0.66367(18) 0.84586(16) -0.04282(14) 0.0321(7) Uani 1 1 d . . . . .
H45 H 0.708914 0.854250 -0.054762 0.038 Uiso 1 1 calc R U . . .
C62 C 0.59281(18) 0.89704(14) 0.75632(14) 0.0299(7) Uani 1 1 d . . . . .
C80 C 0.45864(19) 0.84175(16) 0.42831(14) 0.0343(7) Uani 1 1 d . . . . .
H80 H 0.443239 0.830655 0.393595 0.041 Uiso 1 1 calc R U . . .
C60 C 0.45473(17) 0.56210(14) 0.68963(14) 0.0292(7) Uani 1 1 d . . . . .
H60 H 0.432128 0.533174 0.710089 0.035 Uiso 1 1 calc R U . . .
C56 C 0.44434(17) 0.74728(14) 0.67149(15) 0.0301(7) Uani 1 1 d . . . . .
H56A H 0.440645 0.755277 0.710452 0.036 Uiso 1 1 calc R U . . .
H56B H 0.402079 0.727428 0.659349 0.036 Uiso 1 1 calc R U . . .
C16 C 0.74570(17) 0.62317(15) 0.22436(14) 0.0300(7) Uani 1 1 d . . . . .
H16 H 0.715579 0.617297 0.192283 0.036 Uiso 1 1 calc R U . . .
C27 C 0.71314(19) 0.60649(17) 0.06290(18) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.694782 0.575682 0.085723 0.059 Uiso 1 1 calc R U . . .
H27B H 0.757310 0.619568 0.077315 0.059 Uiso 1 1 calc R U . . .
H27C H 0.719683 0.591831 0.026321 0.059 Uiso 1 1 calc R U . . .
C50 C 0.75141(19) 0.8875(2) 0.05039(18) 0.0424(9) Uani 1 1 d . . . . .
H50A H 0.777836 0.877489 0.018216 0.064 Uiso 1 1 calc R U . . .
H50B H 0.742428 0.852585 0.071404 0.064 Uiso 1 1 calc R U . . .
H50C H 0.777666 0.914952 0.072225 0.064 Uiso 1 1 calc R U . . .
C37 C 0.55100(16) 0.91530(14) 0.24438(13) 0.0267(6) Uani 1 1 d . . . . .
H37 H 0.571742 0.907558 0.208336 0.032 Uiso 1 1 calc R U . . .
C49 C 0.68322(18) 0.91498(16) 0.03375(15) 0.0330(7) Uani 1 1 d . . . . .
H49 H 0.658306 0.926132 0.067314 0.040 Uiso 1 1 calc R U . . .
C100 C 0.53763(19) 0.60951(14) 0.56895(13) 0.0295(7) Uani 1 1 d . . . . .
C101 C 0.5988(2) 0.58113(16) 0.55488(14) 0.0346(7) Uani 1 1 d . . . . .
C46 C 0.62419(19) 0.80694(17) -0.07106(13) 0.0356(8) Uani 1 1 d . . . . .
H46 H 0.642310 0.788837 -0.102224 0.043 Uiso 1 1 calc R U . . .
C83 C 0.38793(17) 0.92191(15) 0.54937(14) 0.0298(7) Uani 1 1 d . . . . .
H83 H 0.410995 0.927713 0.584855 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6928(2) 0.69034(17) 0.35766(14) 0.0373(8) Uani 1 1 d . . . . .
H10 H 0.714315 0.703297 0.389707 0.045 Uiso 1 1 calc R U . . .
B3 B 0.52001(16) 0.86947(14) 0.11530(13) 0.0179(6) Uani 1 1 d . . . . .
C15 C 0.47595(19) 0.72120(17) 0.33503(14) 0.0355(7) Uani 1 1 d . . . . .
H15A H 0.485673 0.715313 0.373271 0.053 Uiso 1 1 calc R U . . .
H15B H 0.426263 0.719321 0.329000 0.053 Uiso 1 1 calc R U . . .
H15C H 0.493114 0.759107 0.323905 0.053 Uiso 1 1 calc R U . . .
C02E C 0.37155(19) 0.98151(16) 0.52601(18) 0.0386(8) Uani 1 1 d . . . . .
H02A H 0.346671 0.976966 0.492046 0.058 Uiso 1 1 calc R U . . .
H02B H 0.414418 1.002544 0.519572 0.058 Uiso 1 1 calc R U . . .
H02C H 0.343074 1.003122 0.551486 0.058 Uiso 1 1 calc R U . . .
B2 B 0.57215(16) 0.65677(14) 0.17043(13) 0.0191(6) Uani 1 1 d . . . . .
C21 C 0.5791(2) 0.63739(15) -0.01333(13) 0.0324(7) Uani 1 1 d . . . . .
H21 H 0.611236 0.654214 -0.037374 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7008(2) 0.91238(17) 0.80212(16) 0.0392(8) Uani 1 1 d . . . . .
H64 H 0.726713 0.913202 0.834476 0.047 Uiso 1 1 calc R U . . .
C66 C 0.69588(18) 0.92300(14) 0.70532(15) 0.0318(7) Uani 1 1 d D . . . .
C85 C 0.62298(18) 0.83113(18) 0.51157(15) 0.0356(8) Uani 1 1 d . . . . .
H85 H 0.623037 0.830155 0.551737 0.043 Uiso 1 1 calc R U . . .
C65 C 0.7323(2) 0.92449(16) 0.75390(16) 0.0377(8) Uani 1 1 d . . . . .
H65 H 0.779712 0.934063 0.753523 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6926(2) 0.70762(17) 0.03078(17) 0.0390(8) Uani 1 1 d . . . . .
H26A H 0.706110 0.694742 -0.005200 0.058 Uiso 1 1 calc R U . . .
H26B H 0.732956 0.722489 0.049805 0.058 Uiso 1 1 calc R U . . .
H26C H 0.658078 0.738212 0.027713 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4419(2) 0.48810(15) 0.08178(15) 0.0348(7) Uani 1 1 d . . . . .
H29A H 0.412418 0.467004 0.106896 0.052 Uiso 1 1 calc R U . . .
H29B H 0.489924 0.476982 0.087635 0.052 Uiso 1 1 calc R U . . .
H29C H 0.428645 0.478756 0.044820 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4842(2) 0.61484(17) 0.31810(16) 0.0391(8) Uani 1 1 d . . . . .
H14A H 0.506929 0.585199 0.296366 0.059 Uiso 1 1 calc R U . . .
H14B H 0.434540 0.613317 0.311894 0.059 Uiso 1 1 calc R U . . .
H14C H 0.493724 0.607862 0.356217 0.059 Uiso 1 1 calc R U . . .
C18 C 0.80211(19) 0.66541(18) 0.20857(18) 0.0397(8) Uani 1 1 d . . . . .
H18A H 0.836613 0.667151 0.237196 0.060 Uiso 1 1 calc R U . . .
H18B H 0.782180 0.703803 0.203203 0.060 Uiso 1 1 calc R U . . .
H18C H 0.823840 0.652464 0.175168 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7758(2) 0.56418(18) 0.23998(19) 0.0424(9) Uani 1 1 d . . . . .
H17A H 0.803961 0.549430 0.210363 0.064 Uiso 1 1 calc R U . . .
H17B H 0.738368 0.537083 0.247358 0.064 Uiso 1 1 calc R U . . .
H17C H 0.804356 0.568444 0.272175 0.064 Uiso 1 1 calc R U . . .
C105 C 0.4967(2) 0.63781(16) 0.53053(15) 0.0384(8) Uani 1 1 d . . . . .
C38 C 0.57643(18) 0.97422(16) 0.26348(17) 0.0354(8) Uani 1 1 d . . . . .
H38A H 0.553710 0.984260 0.297345 0.053 Uiso 1 1 calc R U . . .
H38B H 0.565670 1.003438 0.236289 0.053 Uiso 1 1 calc R U . . .
H38C H 0.626223 0.972747 0.269046 0.053 Uiso 1 1 calc R U . . .
C84 C 0.32201(18) 0.88767(18) 0.55909(17) 0.0376(8) Uani 1 1 d . . . . .
H84A H 0.293652 0.907779 0.585690 0.056 Uiso 1 1 calc R U . . .
H84B H 0.333624 0.849140 0.572501 0.056 Uiso 1 1 calc R U . . .
H84C H 0.296486 0.884155 0.525313 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4324(2) 0.7474(2) -0.00364(18) 0.0450(9) Uani 1 1 d . . . . .
H53A H 0.386736 0.741238 0.011888 0.067 Uiso 1 1 calc R U . . .
H53B H 0.465138 0.720554 0.012765 0.067 Uiso 1 1 calc R U . . .
H53C H 0.430593 0.740672 -0.042488 0.067 Uiso 1 1 calc R U . . .
C93 C 0.35775(18) 0.64731(16) 0.75393(16) 0.0351(8) Uani 1 1 d . . . . .
C02V C 0.3072(2) 0.99319(18) 0.12037(18) 0.0432(9) Uani 1 1 d . . . . .
H02D H 0.271084 1.001497 0.146697 0.065 Uiso 1 1 calc R U . . .
H02E H 0.288453 0.996951 0.083993 0.065 Uiso 1 1 calc R U . . .
H02F H 0.345098 1.020525 0.125082 0.065 Uiso 1 1 calc R U . . .
C97 C 0.54821(19) 0.64727(17) 0.79409(14) 0.0351(7) Uani 1 1 d . . . . .
H97 H 0.563322 0.656595 0.756681 0.042 Uiso 1 1 calc R U . . .
C106 C 0.64148(19) 0.54689(18) 0.59448(16) 0.0381(8) Uani 1 1 d . . . . .
H106 H 0.625876 0.556757 0.631636 0.046 Uiso 1 1 calc R U . . .
C98 C 0.5655(2) 0.58403(19) 0.80394(18) 0.0457(9) Uani 1 1 d . . . . .
H98A H 0.615093 0.578254 0.800089 0.069 Uiso 1 1 calc R U . . .
H98B H 0.541172 0.559991 0.777719 0.069 Uiso 1 1 calc R U . . .
H98C H 0.551282 0.573185 0.840335 0.069 Uiso 1 1 calc R U . . .
C30 C 0.35896(18) 0.5705(2) 0.08131(17) 0.0424(9) Uani 1 1 d . . . . .
H30A H 0.344326 0.556403 0.045989 0.064 Uiso 1 1 calc R U . . .
H30B H 0.354875 0.612590 0.082431 0.064 Uiso 1 1 calc R U . . .
H30C H 0.329768 0.553473 0.109213 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5742(2) 0.86791(17) 0.28235(18) 0.0412(9) Uani 1 1 d . . . . .
H39A H 0.624486 0.866409 0.282991 0.062 Uiso 1 1 calc R U . . .
H39B H 0.556090 0.830765 0.269991 0.062 Uiso 1 1 calc R U . . .
H39C H 0.556993 0.875973 0.318583 0.062 Uiso 1 1 calc R U . . .
C99 C 0.5893(2) 0.68576(19) 0.83183(15) 0.0427(9) Uani 1 1 d . . . . .
H99A H 0.579379 0.675158 0.869141 0.064 Uiso 1 1 calc R U . . .
H99B H 0.576631 0.726163 0.825859 0.064 Uiso 1 1 calc R U . . .
H99C H 0.638497 0.680729 0.824776 0.064 Uiso 1 1 calc R U . . .
C92 C 0.3280(2) 0.66808(18) 0.80199(19) 0.0460(10) Uani 1 1 d . . . . .
H92 H 0.279448 0.671255 0.804641 0.055 Uiso 1 1 calc R U . . .
C90 C 0.4387(2) 0.67861(19) 0.84198(15) 0.0425(9) Uani 1 1 d . . . . .
H90 H 0.465893 0.690177 0.871793 0.051 Uiso 1 1 calc R U . . .
C102 C 0.6190(3) 0.5823(2) 0.50111(17) 0.0505(11) Uani 1 1 d . . . . .
H102 H 0.660334 0.563595 0.490685 0.061 Uiso 1 1 calc R U . . .
C71 C 0.7362(10) 0.9324(7) 0.6532(6) 0.032(4) Uani 0.55(4) 1 d D . P A 1
H71 H 0.702264 0.947243 0.626401 0.039 Uiso 0.55(4) 1 calc R U P A 1
C109 C 0.4274(2) 0.66330(17) 0.54426(16) 0.0411(9) Uani 1 1 d . . . . .
H109 H 0.430170 0.677681 0.582081 0.049 Uiso 1 1 calc R U . . .
B4 B 0.55891(17) 0.75255(15) 0.64533(13) 0.0215(6) Uani 1 1 d . . . . .
B5 B 0.49767(17) 0.65017(15) 0.66245(14) 0.0223(6) Uani 1 1 d . . . . .
B6 B 0.55331(17) 0.86768(15) 0.62580(14) 0.0224(6) Uani 1 1 d . . . . .
C94 C 0.31283(19) 0.63248(17) 0.70634(19) 0.0417(9) Uani 1 1 d . . . . .
H94 H 0.343448 0.625270 0.674785 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6950(2) 0.97013(18) 0.0009(2) 0.0469(10) Uani 1 1 d . . . . .
H51A H 0.725264 0.996230 0.020888 0.070 Uiso 1 1 calc R U . . .
H51B H 0.650908 0.989193 -0.005706 0.070 Uiso 1 1 calc R U . . .
H51C H 0.716467 0.960178 -0.033515 0.070 Uiso 1 1 calc R U . . .
C108 C 0.6311(2) 0.48243(19) 0.58579(19) 0.0462(9) Uani 1 1 d . . . . .
H10A H 0.581982 0.473410 0.587231 0.069 Uiso 1 1 calc R U . . .
H10B H 0.655232 0.460949 0.613978 0.069 Uiso 1 1 calc R U . . .
H10C H 0.649474 0.471446 0.550587 0.069 Uiso 1 1 calc R U . . .
C91 C 0.3682(2) 0.6837(2) 0.84489(18) 0.0497(10) Uani 1 1 d . . . . .
H91 H 0.347441 0.698165 0.876700 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2729(2) 0.8897(2) 0.12334(19) 0.0491(10) Uani 1 1 d . . . . .
H42A H 0.288916 0.850209 0.129450 0.074 Uiso 1 1 calc R U . . .
H42B H 0.253348 0.892787 0.087169 0.074 Uiso 1 1 calc R U . . .
H42C H 0.237695 0.899495 0.149981 0.074 Uiso 1 1 calc R U . . .
C96 C 0.2646(2) 0.6817(2) 0.6919(2) 0.0501(11) Uani 1 1 d . . . . .
H96A H 0.233615 0.689256 0.722134 0.075 Uiso 1 1 calc R U . . .
H96B H 0.237571 0.671047 0.660189 0.075 Uiso 1 1 calc R U . . .
H96C H 0.291449 0.716425 0.684097 0.075 Uiso 1 1 calc R U . . .
C104 C 0.5200(3) 0.6379(2) 0.47719(17) 0.0580(13) Uani 1 1 d . . . . .
H104 H 0.493910 0.657233 0.450442 0.070 Uiso 1 1 calc R U . . .
C110 C 0.3715(3) 0.6163(2) 0.5428(3) 0.0657(14) Uani 1 1 d . . . . .
H11A H 0.364388 0.603653 0.505664 0.099 Uiso 1 1 calc R U . . .
H11B H 0.328548 0.631886 0.557207 0.099 Uiso 1 1 calc R U . . .
H11C H 0.386171 0.583320 0.564701 0.099 Uiso 1 1 calc R U . . .
C86 C 0.6476(3) 0.7726(3) 0.4935(3) 0.078(2) Uani 1 1 d . . . . .
H86A H 0.651878 0.772186 0.454270 0.117 Uiso 1 1 calc R U . . .
H86B H 0.614526 0.743125 0.504747 0.117 Uiso 1 1 calc R U . . .
H86C H 0.692420 0.764481 0.509739 0.117 Uiso 1 1 calc R U . . .
C103 C 0.5801(3) 0.6103(2) 0.46284(18) 0.0631(15) Uani 1 1 d . . . . .
H103 H 0.594696 0.610518 0.426421 0.076 Uiso 1 1 calc R U . . .
C54 C 0.4076(2) 0.8522(2) -0.0192(2) 0.0589(13) Uani 1 1 d . . . . .
H54A H 0.407169 0.846029 -0.058178 0.088 Uiso 1 1 calc R U . . .
H54B H 0.423985 0.891342 -0.011483 0.088 Uiso 1 1 calc R U . . .
H54C H 0.361043 0.847500 -0.004978 0.088 Uiso 1 1 calc R U . . .
C111 C 0.4064(3) 0.7145(2) 0.5090(2) 0.0595(13) Uani 1 1 d . . . . .
H11D H 0.442141 0.744240 0.510572 0.089 Uiso 1 1 calc R U . . .
H11E H 0.362961 0.730479 0.522085 0.089 Uiso 1 1 calc R U . . .
H11F H 0.400805 0.701490 0.471798 0.089 Uiso 1 1 calc R U . . .
C95 C 0.2719(2) 0.5774(2) 0.7170(3) 0.0587(13) Uani 1 1 d . . . . .
H95A H 0.303494 0.546032 0.726192 0.088 Uiso 1 1 calc R U . . .
H95B H 0.245808 0.567030 0.684780 0.088 Uiso 1 1 calc R U . . .
H95C H 0.240136 0.583931 0.746964 0.088 Uiso 1 1 calc R U . . .
C107 C 0.7184(2) 0.5604(3) 0.5901(2) 0.0604(14) Uani 1 1 d . . . . .
H10D H 0.736060 0.545870 0.555801 0.091 Uiso 1 1 calc R U . . .
H10E H 0.743017 0.541791 0.619756 0.091 Uiso 1 1 calc R U . . .
H10F H 0.725364 0.602253 0.591954 0.091 Uiso 1 1 calc R U . . .
C87 C 0.6713(2) 0.8795(3) 0.4956(3) 0.084(2) Uani 1 1 d . . . . .
H87A H 0.717500 0.871129 0.509138 0.125 Uiso 1 1 calc R U . . .
H87B H 0.654996 0.915910 0.511051 0.125 Uiso 1 1 calc R U . . .
H87C H 0.672602 0.882722 0.456376 0.125 Uiso 1 1 calc R U . . .
C76 C 0.7627(9) 0.8747(6) 0.6305(7) 0.048(3) Uani 0.55(4) 1 d D . P A 1
H76A H 0.787450 0.881822 0.596847 0.072 Uiso 0.55(4) 1 calc R U P A 1
H76B H 0.723695 0.849032 0.623565 0.072 Uiso 0.55(4) 1 calc R U P A 1
H76C H 0.793656 0.856701 0.656542 0.072 Uiso 0.55(4) 1 calc R U P A 1
C67 C 0.51679(18) 0.88003(16) 0.75948(15) 0.0331(7) Uani 1 1 d . . . . .
H67 H 0.496868 0.879528 0.722451 0.040 Uiso 0.5 1 calc R U P B 1
H67A H 0.509008 0.850278 0.731030 0.040 Uiso 0.5 1 calc R U P C 2
C41 C 0.5067(5) 0.8188(5) 0.7863(4) 0.051(2) Uani 0.5 1 d . . P D 1
H41A H 0.531322 0.789645 0.765219 0.076 Uiso 0.5 1 calc R U P D 1
H41B H 0.457721 0.809276 0.787226 0.076 Uiso 0.5 1 calc R U P D 1
H41C H 0.524938 0.819518 0.822972 0.076 Uiso 0.5 1 calc R U P D 1
C69 C 0.4740(5) 0.9221(5) 0.7956(5) 0.065(3) Uani 0.5 1 d . . P D 1
H69A H 0.494223 0.923490 0.831653 0.098 Uiso 0.5 1 calc R U P D 1
H69B H 0.426572 0.908292 0.797998 0.098 Uiso 0.5 1 calc R U P D 1
H69C H 0.474593 0.960793 0.779772 0.098 Uiso 0.5 1 calc R U P D 1
C68 C 0.4718(3) 0.9312(3) 0.7453(3) 0.0307(14) Uani 0.5 1 d . . P D 2
H68A H 0.478892 0.962008 0.771696 0.046 Uiso 0.5 1 calc R U P D 2
H68B H 0.423518 0.919343 0.745646 0.046 Uiso 0.5 1 calc R U P D 2
H68C H 0.483998 0.945298 0.709436 0.046 Uiso 0.5 1 calc R U P D 2
C70 C 0.4977(4) 0.8533(4) 0.8110(3) 0.0335(14) Uani 0.5 1 d . . P D 2
H70A H 0.529439 0.821627 0.818989 0.050 Uiso 0.5 1 calc R U P D 2
H70B H 0.450765 0.838148 0.808549 0.050 Uiso 0.5 1 calc R U P D 2
H70C H 0.500057 0.882181 0.839620 0.050 Uiso 0.5 1 calc R U P D 2
C73 C 0.7945(9) 0.9763(7) 0.6544(6) 0.051(3) Uani 0.55(4) 1 d D . P A 1
H73A H 0.831063 0.962418 0.678122 0.076 Uiso 0.55(4) 1 calc R U P A 1
H73B H 0.777052 1.013277 0.667862 0.076 Uiso 0.55(4) 1 calc R U P A 1
H73C H 0.812684 0.981530 0.618032 0.076 Uiso 0.55(4) 1 calc R U P A 1
C72 C 0.7308(13) 0.9342(9) 0.6502(9) 0.046(7) Uani 0.45(4) 1 d D . P A 2
H72 H 0.695946 0.933549 0.620747 0.056 Uiso 0.45(4) 1 calc R U P A 2
C75 C 0.7838(12) 0.8861(14) 0.6420(11) 0.070(7) Uani 0.45(4) 1 d D . P A 2
H75A H 0.808414 0.892554 0.608245 0.105 Uiso 0.45(4) 1 calc R U P A 2
H75B H 0.760238 0.848780 0.640676 0.105 Uiso 0.45(4) 1 calc R U P A 2
H75C H 0.816457 0.886293 0.671969 0.105 Uiso 0.45(4) 1 calc R U P A 2
C74 C 0.7640(19) 0.9943(11) 0.6543(7) 0.070(7) Uani 0.45(4) 1 d D . P A 2
H74A H 0.786663 0.998312 0.689232 0.105 Uiso 0.45(4) 1 calc R U P A 2
H74B H 0.728497 1.023990 0.650612 0.105 Uiso 0.45(4) 1 calc R U P A 2
H74C H 0.798005 0.998831 0.625550 0.105 Uiso 0.45(4) 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
Cl2 Si1 2.0228(11) . ?
Cl3 Si1 2.0102(11) . ?
Cl4 Si2 2.0232(12) . ?
Cl1 Si1 2.0211(11) . ?
Si1 O1 1.583(2) . ?
Cl6 Si2 2.0140(13) . ?
Si2 Cl5 2.0203(12) . ?
Si2 O2 1.587(2) . ?
O1 B1 1.401(4) . ?
O2 B4 1.393(4) . ?
N2 C2 1.489(4) . ?
N2 B1 1.421(4) . ?
N2 B3 1.463(4) . ?
N4 C19 1.437(4) . ?
N4 C4 1.404(4) . ?
N4 B2 1.444(4) . ?
N3 C3 1.399(4) . ?
N3 C7 1.438(4) . ?
N3 B2 1.442(4) . ?
N6 C43 1.430(4) . ?
N6 C6 1.399(4) . ?
N6 B3 1.434(4) . ?
N1 C1 1.487(4) . ?
N1 B1 1.424(4) . ?
N1 B2 1.444(4) . ?
N5 C31 1.432(4) . ?
N5 C5 1.403(4) . ?
N5 B3 1.444(4) . ?
N10 C59 1.407(4) . ?
N10 C100 1.434(4) . ?
N10 B5 1.446(4) . ?
N12 C77 1.439(4) . ?
N12 C57 1.396(4) . ?
N12 B6 1.434(4) . ?
N8 C55 1.488(4) . ?
N8 B4 1.417(4) . ?
N8 B6 1.461(4) . ?
N9 C88 1.433(4) . ?
N9 C60 1.396(4) . ?
N9 B5 1.443(4) . ?
N11 C58 1.406(4) . ?
N11 C61 1.446(4) . ?
N11 B6 1.443(4) . ?
N7 C56 1.487(4) . ?
N7 B4 1.433(4) . ?
N7 B5 1.447(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.341(4) . ?
C19 C20 1.413(4) . ?
C19 C24 1.404(4) . ?
C32 C33 1.396(4) . ?
C32 C31 1.406(4) . ?
C32 C37 1.521(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.527(4) . ?
C31 C36 1.409(4) . ?
C13 H13 1.0000 . ?
C13 C12 1.519(5) . ?
C13 C15 1.524(5) . ?
C13 C14 1.529(5) . ?
C25 H25 1.0000 . ?
C25 C20 1.514(5) . ?
C25 C27 1.532(5) . ?
C25 C26 1.520(5) . ?
C20 C21 1.396(4) . ?
C43 C48 1.411(5) . ?
C43 C44 1.407(4) . ?
C48 C52 1.531(5) . ?
C48 C47 1.395(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C77 C82 1.405(5) . ?
C77 C78 1.406(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.341(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 C28 1.516(5) . ?
C24 C23 1.403(4) . ?
C4 H4 0.9500 . ?
C7 C8 1.401(4) . ?
C7 C12 1.407(4) . ?
C82 C81 1.390(5) . ?
C82 C85 1.528(5) . ?
C8 C9 1.395(5) . ?
C8 C16 1.517(5) . ?
C12 C11 1.389(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.340(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(4) . ?
C36 C40 1.523(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.534(5) . ?
C28 C30 1.533(5) . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.344(5) . ?
C44 C45 1.403(5) . ?
C44 C49 1.510(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.510(6) . ?
C52 C54 1.518(5) . ?
C58 H58 0.9500 . ?
C78 C79 1.397(4) . ?
C78 C83 1.522(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(5) . ?
C61 C62 1.397(5) . ?
C61 C66 1.408(5) . ?
C88 C89 1.409(5) . ?
C88 C93 1.400(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.386(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.386(5) . ?
C40 H40 1.0000 . ?
C40 C02V 1.530(5) . ?
C40 C42 1.536(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.402(5) . ?
C63 C64 1.376(6) . ?
C89 C97 1.522(5) . ?
C89 C90 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.378(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(6) . ?
C62 C67 1.534(5) . ?
C80 H80 0.9500 . ?
C60 H60 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C18 1.523(5) . ?
C16 C17 1.538(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.529(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.529(5) . ?
C37 C39 1.518(5) . ?
C49 H49 1.0000 . ?
C49 C51 1.535(5) . ?
C100 C101 1.405(5) . ?
C100 C105 1.407(5) . ?
C101 C106 1.514(6) . ?
C101 C102 1.395(5) . ?
C46 H46 0.9500 . ?
C83 H83 1.0000 . ?
C83 C02E 1.532(5) . ?
C83 C84 1.528(5) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C02E H02A 0.9800 . ?
C02E H02B 0.9800 . ?
C02E H02C 0.9800 . ?
C21 H21 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.376(6) . ?
C66 C65 1.402(5) . ?
C66 C71 1.532(12) . ?
C66 C72 1.553(17) . ?
C85 H85 1.0000 . ?
C85 C86 1.507(6) . ?
C85 C87 1.516(7) . ?
C65 H65 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C105 C109 1.511(6) . ?
C105 C104 1.403(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C93 C92 1.414(6) . ?
C93 C94 1.512(6) . ?
C02V H02D 0.9800 . ?
C02V H02E 0.9800 . ?
C02V H02F 0.9800 . ?
C97 H97 1.0000 . ?
C97 C98 1.524(6) . ?
C97 C99 1.523(5) . ?
C106 H106 1.0000 . ?
C106 C108 1.523(6) . ?
C106 C107 1.535(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C91 1.373(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.379(8) . ?
C71 H71 1.0000 . ?
C71 C76 1.540(13) . ?
C71 C73 1.525(15) . ?
C109 H109 1.0000 . ?
C109 C110 1.541(7) . ?
C109 C111 1.531(6) . ?
C94 H94 1.0000 . ?
C94 C96 1.521(6) . ?
C94 C95 1.528(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C91 H91 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C104 H104 0.9500 . ?
C104 C103 1.381(8) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C103 H103 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C67 H67 1.0000 . ?
C67 H67A 1.0000 . ?
C67 C41 1.580(11) . ?
C67 C69 1.566(11) . ?
C67 C68 1.516(8) . ?
C67 C70 1.472(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C75 1.532(19) . ?
C72 C74 1.538(17) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
Cl3 Si1 Cl2 108.03(5) . . ?
Cl3 Si1 Cl1 110.20(5) . . ?
Cl1 Si1 Cl2 107.49(5) . . ?
O1 Si1 Cl2 112.34(9) . . ?
O1 Si1 Cl3 110.22(9) . . ?
O1 Si1 Cl1 108.52(9) . . ?
Cl6 Si2 Cl4 107.46(6) . . ?
Cl6 Si2 Cl5 110.79(6) . . ?
Cl5 Si2 Cl4 107.15(5) . . ?
O2 Si2 Cl4 112.34(10) . . ?
O2 Si2 Cl6 110.37(10) . . ?
O2 Si2 Cl5 108.69(10) . . ?
B1 O1 Si1 137.4(2) . . ?
B4 O2 Si2 140.0(2) . . ?
B1 N2 C2 105.5(2) . . ?
B1 N2 B3 137.5(2) . . ?
B3 N2 C2 114.6(2) . . ?
C19 N4 B2 130.7(2) . . ?
C4 N4 C19 120.0(2) . . ?
C4 N4 B2 108.2(2) . . ?
C3 N3 C7 120.2(2) . . ?
C3 N3 B2 108.4(2) . . ?
C7 N3 B2 130.5(3) . . ?
C43 N6 B3 129.7(3) . . ?
C6 N6 C43 121.3(3) . . ?
C6 N6 B3 108.4(2) . . ?
B1 N1 C1 105.8(2) . . ?
B1 N1 B2 135.6(3) . . ?
B2 N1 C1 118.6(2) . . ?
C31 N5 B3 131.5(2) . . ?
C5 N5 C31 120.3(2) . . ?
C5 N5 B3 107.8(2) . . ?
C59 N10 C100 119.4(3) . . ?
C59 N10 B5 107.7(3) . . ?
C100 N10 B5 131.8(3) . . ?
C57 N12 C77 120.4(3) . . ?
C57 N12 B6 108.9(3) . . ?
B6 N12 C77 130.1(3) . . ?
B4 N8 C55 105.9(3) . . ?
B4 N8 B6 141.2(3) . . ?
B6 N8 C55 112.4(2) . . ?
C88 N9 B5 130.0(3) . . ?
C60 N9 C88 121.1(3) . . ?
C60 N9 B5 108.7(3) . . ?
C58 N11 C61 118.3(3) . . ?
C58 N11 B6 107.6(3) . . ?
B6 N11 C61 134.0(3) . . ?
B4 N7 C56 105.7(3) . . ?
B4 N7 B5 138.2(3) . . ?
B5 N7 C56 116.1(3) . . ?
N3 C3 H3 125.2 . . ?
C4 C3 N3 109.6(3) . . ?
C4 C3 H3 125.2 . . ?
C20 C19 N4 118.8(3) . . ?
C24 C19 N4 119.8(3) . . ?
C24 C19 C20 121.3(3) . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 C37 119.3(3) . . ?
C31 C32 C37 122.3(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
N2 C2 H2A 110.9 . . ?
N2 C2 H2B 110.9 . . ?
N2 C2 C1 104.2(2) . . ?
H2A C2 H2B 108.9 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C32 C31 N5 119.8(3) . . ?
C32 C31 C36 120.8(3) . . ?
C36 C31 N5 119.4(3) . . ?
C12 C13 H13 107.5 . . ?
C12 C13 C15 114.3(3) . . ?
C12 C13 C14 109.5(3) . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 110.4(3) . . ?
C14 C13 H13 107.5 . . ?
C20 C25 H25 107.2 . . ?
C20 C25 C27 109.9(3) . . ?
C20 C25 C26 114.4(3) . . ?
C27 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 110.6(3) . . ?
C19 C20 C25 121.9(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 C25 120.0(3) . . ?
C48 C43 N6 118.9(3) . . ?
C44 C43 N6 119.6(3) . . ?
C44 C43 C48 121.5(3) . . ?
C43 C48 C52 121.6(3) . . ?
C47 C48 C43 117.9(3) . . ?
C47 C48 C52 120.4(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C82 C77 N12 119.0(3) . . ?
C82 C77 C78 121.5(3) . . ?
C78 C77 N12 119.4(3) . . ?
N5 C5 H5 125.2 . . ?
C6 C5 N5 109.7(3) . . ?
C6 C5 H5 125.2 . . ?
N1 C1 C2 103.8(2) . . ?
N1 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C19 C24 C28 123.2(3) . . ?
C23 C24 C19 118.2(3) . . ?
C23 C24 C28 118.5(3) . . ?
N4 C4 H4 125.3 . . ?
C3 C4 N4 109.5(3) . . ?
C3 C4 H4 125.3 . . ?
C8 C7 N3 118.4(3) . . ?
C8 C7 C12 121.9(3) . . ?
C12 C7 N3 119.6(3) . . ?
C77 C82 C85 121.5(3) . . ?
C81 C82 C77 117.9(3) . . ?
C81 C82 C85 120.6(3) . . ?
C7 C8 C16 122.3(3) . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 C16 120.0(3) . . ?
C7 C12 C13 120.6(3) . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 C7 117.8(3) . . ?
N10 C59 H59 125.0 . . ?
C60 C59 N10 110.0(3) . . ?
C60 C59 H59 125.0 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C40 122.6(3) . . ?
C35 C36 C31 118.4(3) . . ?
C35 C36 C40 119.0(3) . . ?
C24 C28 H28 108.1 . . ?
C24 C28 C29 110.3(3) . . ?
C24 C28 C30 112.8(3) . . ?
C29 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C30 C28 C29 109.3(3) . . ?
N6 C6 H6 125.3 . . ?
C5 C6 N6 109.4(3) . . ?
C5 C6 H6 125.3 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.2 . . ?
O1 B1 N2 123.9(3) . . ?
O1 B1 N1 123.8(3) . . ?
N2 B1 N1 112.3(2) . . ?
N12 C57 H57 125.5 . . ?
C58 C57 N12 109.0(3) . . ?
C58 C57 H57 125.5 . . ?
C43 C44 C49 122.3(3) . . ?
C45 C44 C43 118.0(3) . . ?
C45 C44 C49 119.6(3) . . ?
C48 C52 H52 106.9 . . ?
C53 C52 C48 113.8(3) . . ?
C53 C52 H52 106.9 . . ?
C53 C52 C54 111.9(4) . . ?
C54 C52 C48 110.1(3) . . ?
C54 C52 H52 106.9 . . ?
N11 C58 H58 125.1 . . ?
C57 C58 N11 109.9(3) . . ?
C57 C58 H58 125.1 . . ?
C77 C78 C83 122.5(3) . . ?
C79 C78 C77 118.2(3) . . ?
C79 C78 C83 119.4(3) . . ?
N8 C55 H55A 111.0 . . ?
N8 C55 H55B 111.0 . . ?
N8 C55 C56 104.0(3) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C62 C61 N11 120.3(3) . . ?
C62 C61 C66 121.7(3) . . ?
C66 C61 N11 118.0(3) . . ?
C89 C88 N9 119.2(3) . . ?
C93 C88 N9 119.1(3) . . ?
C93 C88 C89 121.7(3) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 C82 121.4(3) . . ?
C80 C81 H81 119.3 . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.4 . . ?
C36 C40 H40 108.3 . . ?
C36 C40 C02V 110.9(3) . . ?
C36 C40 C42 112.3(3) . . ?
C02V C40 H40 108.3 . . ?
C02V C40 C42 108.6(3) . . ?
C42 C40 H40 108.3 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C64 C63 C62 121.1(4) . . ?
C88 C89 C97 120.3(3) . . ?
C90 C89 C88 117.9(3) . . ?
C90 C89 C97 121.8(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.1(3) . . ?
C80 C79 H79 119.5 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C61 C62 C63 118.1(3) . . ?
C61 C62 C67 122.5(3) . . ?
C63 C62 C67 119.4(3) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 119.9(3) . . ?
C79 C80 H80 120.0 . . ?
N9 C60 H60 125.4 . . ?
C59 C60 N9 109.2(3) . . ?
C59 C60 H60 125.4 . . ?
N7 C56 C55 103.8(3) . . ?
N7 C56 H56A 111.0 . . ?
N7 C56 H56B 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C8 C16 H16 107.7 . . ?
C8 C16 C18 111.6(3) . . ?
C8 C16 C17 110.6(3) . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 111.2(3) . . ?
C17 C16 H16 107.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C32 C37 H37 108.0 . . ?
C32 C37 C38 109.8(3) . . ?
C38 C37 H37 108.0 . . ?
C39 C37 C32 112.1(3) . . ?
C39 C37 H37 108.0 . . ?
C39 C37 C38 110.9(3) . . ?
C44 C49 C50 112.0(3) . . ?
C44 C49 H49 107.6 . . ?
C44 C49 C51 110.6(3) . . ?
C50 C49 H49 107.6 . . ?
C50 C49 C51 111.1(3) . . ?
C51 C49 H49 107.6 . . ?
C101 C100 N10 119.4(3) . . ?
C101 C100 C105 122.0(3) . . ?
C105 C100 N10 118.4(3) . . ?
C100 C101 C106 123.3(3) . . ?
C102 C101 C100 118.0(4) . . ?
C102 C101 C106 118.7(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C78 C83 H83 107.9 . . ?
C78 C83 C02E 110.8(3) . . ?
C78 C83 C84 111.5(3) . . ?
C02E C83 H83 107.9 . . ?
C84 C83 H83 107.9 . . ?
C84 C83 C02E 110.7(3) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N6 B3 N2 124.3(3) . . ?
N6 B3 N5 104.7(2) . . ?
N5 B3 N2 130.5(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C83 C02E H02A 109.5 . . ?
C83 C02E H02B 109.5 . . ?
C83 C02E H02C 109.5 . . ?
H02A C02E H02B 109.5 . . ?
H02A C02E H02C 109.5 . . ?
H02B C02E H02C 109.5 . . ?
N4 B2 N1 129.4(3) . . ?
N3 B2 N4 104.4(2) . . ?
N3 B2 N1 126.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.1(3) . . ?
C65 C64 H64 120.0 . . ?
C61 C66 C71 124.5(9) . . ?
C61 C66 C72 120.1(11) . . ?
C65 C66 C61 117.5(4) . . ?
C65 C66 C71 117.9(9) . . ?
C65 C66 C72 122.4(11) . . ?
C82 C85 H85 106.1 . . ?
C86 C85 C82 113.9(4) . . ?
C86 C85 H85 106.1 . . ?
C86 C85 C87 112.9(5) . . ?
C87 C85 C82 110.9(3) . . ?
C87 C85 H85 106.1 . . ?
C64 C65 C66 121.5(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C100 C105 C109 122.3(3) . . ?
C104 C105 C100 117.4(4) . . ?
C104 C105 C109 120.1(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C88 C93 C92 117.8(4) . . ?
C88 C93 C94 122.0(3) . . ?
C92 C93 C94 120.2(3) . . ?
C40 C02V H02D 109.5 . . ?
C40 C02V H02E 109.5 . . ?
C40 C02V H02F 109.5 . . ?
H02D C02V H02E 109.5 . . ?
H02D C02V H02F 109.5 . . ?
H02E C02V H02F 109.5 . . ?
C89 C97 H97 107.0 . . ?
C89 C97 C98 110.6(3) . . ?
C89 C97 C99 114.4(3) . . ?
C98 C97 H97 107.0 . . ?
C99 C97 H97 107.0 . . ?
C99 C97 C98 110.4(3) . . ?
C101 C106 H106 108.4 . . ?
C101 C106 C108 110.4(3) . . ?
C101 C106 C107 112.5(4) . . ?
C108 C106 H106 108.4 . . ?
C108 C106 C107 108.7(4) . . ?
C107 C106 H106 108.4 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C93 C92 H92 119.5 . . ?
C91 C92 C93 120.9(4) . . ?
C91 C92 H92 119.5 . . ?
C89 C90 H90 119.3 . . ?
C91 C90 C89 121.4(4) . . ?
C91 C90 H90 119.3 . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.1(4) . . ?
C103 C102 H102 119.4 . . ?
C66 C71 H71 106.0 . . ?
C66 C71 C76 111.1(11) . . ?
C76 C71 H71 106.0 . . ?
C73 C71 C66 117.3(11) . . ?
C73 C71 H71 106.0 . . ?
C73 C71 C76 109.8(12) . . ?
C105 C109 H109 107.2 . . ?
C105 C109 C110 110.4(4) . . ?
C105 C109 C111 114.3(4) . . ?
C110 C109 H109 107.2 . . ?
C111 C109 H109 107.2 . . ?
C111 C109 C110 110.3(4) . . ?
O2 B4 N8 124.0(3) . . ?
O2 B4 N7 124.5(3) . . ?
N8 B4 N7 111.5(3) . . ?
N10 B5 N7 130.0(3) . . ?
N9 B5 N10 104.3(3) . . ?
N9 B5 N7 125.1(3) . . ?
N12 B6 N8 123.6(3) . . ?
N12 B6 N11 104.5(3) . . ?
N11 B6 N8 130.7(3) . . ?
C93 C94 H94 108.0 . . ?
C93 C94 C96 111.8(4) . . ?
C93 C94 C95 110.8(4) . . ?
C96 C94 H94 108.0 . . ?
C96 C94 C95 110.2(3) . . ?
C95 C94 H94 108.0 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C106 C108 H10A 109.5 . . ?
C106 C108 H10B 109.5 . . ?
C106 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C92 C91 C90 120.3(4) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C105 C104 H104 119.4 . . ?
C103 C104 C105 121.2(4) . . ?
C103 C104 H104 119.4 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C102 C103 C104 120.3(4) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C62 C67 H67 109.3 . . ?
C62 C67 H67A 106.7 . . ?
C62 C67 C41 111.8(4) . . ?
C62 C67 C69 112.5(5) . . ?
C41 C67 H67 109.3 . . ?
C69 C67 H67 109.3 . . ?
C69 C67 C41 104.5(7) . . ?
C68 C67 C62 110.2(4) . . ?
C68 C67 H67A 106.7 . . ?
C70 C67 C62 113.4(4) . . ?
C70 C67 H67A 106.7 . . ?
C70 C67 C68 112.7(5) . . ?
C67 C41 H41A 109.5 . . ?
C67 C41 H41B 109.5 . . ?
C67 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C72 H72 110.3 . . ?
C75 C72 C66 106.9(17) . . ?
C75 C72 H72 110.3 . . ?
C75 C72 C74 112.6(18) . . ?
C74 C72 C66 106.2(14) . . ?
C74 C72 H72 110.3 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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
Cl2 Si1 O1 B1 -74.9(3) . . . . ?
Cl3 Si1 O1 B1 45.6(3) . . . . ?
Cl4 Si2 O2 B4 71.2(3) . . . . ?
Cl1 Si1 O1 B1 166.3(3) . . . . ?
Si1 O1 B1 N2 -105.1(3) . . . . ?
Si1 O1 B1 N1 74.0(4) . . . . ?
Cl6 Si2 O2 B4 -48.7(4) . . . . ?
Si2 O2 B4 N8 108.2(4) . . . . ?
Si2 O2 B4 N7 -71.3(5) . . . . ?
Cl5 Si2 O2 B4 -170.4(3) . . . . ?
N2 C2 C1 N1 29.2(3) . . . . ?
N4 C19 C20 C25 5.1(4) . . . . ?
N4 C19 C20 C21 179.5(3) . . . . ?
N4 C19 C24 C28 -4.1(4) . . . . ?
N4 C19 C24 C23 -179.8(3) . . . . ?
N3 C3 C4 N4 0.0(4) . . . . ?
N3 C7 C8 C9 -176.8(3) . . . . ?
N3 C7 C8 C16 3.7(5) . . . . ?
N3 C7 C12 C13 3.1(4) . . . . ?
N3 C7 C12 C11 179.0(3) . . . . ?
N6 C43 C48 C52 0.1(4) . . . . ?
N6 C43 C48 C47 176.6(3) . . . . ?
N6 C43 C44 C45 -175.8(3) . . . . ?
N6 C43 C44 C49 3.8(4) . . . . ?
N5 C31 C36 C35 178.3(3) . . . . ?
N5 C31 C36 C40 -1.9(4) . . . . ?
N5 C5 C6 N6 -0.4(4) . . . . ?
N10 C59 C60 N9 -0.7(4) . . . . ?
N10 C100 C101 C106 -0.6(5) . . . . ?
N10 C100 C101 C102 176.1(3) . . . . ?
N10 C100 C105 C109 -1.4(5) . . . . ?
N10 C100 C105 C104 -176.5(4) . . . . ?
N12 C77 C82 C81 -175.0(3) . . . . ?
N12 C77 C82 C85 2.7(5) . . . . ?
N12 C77 C78 C79 175.2(3) . . . . ?
N12 C77 C78 C83 -4.5(5) . . . . ?
N12 C57 C58 N11 -0.4(4) . . . . ?
N8 C55 C56 N7 -30.3(3) . . . . ?
N9 C88 C89 C97 -3.2(5) . . . . ?
N9 C88 C89 C90 179.0(3) . . . . ?
N9 C88 C93 C92 179.2(3) . . . . ?
N9 C88 C93 C94 -1.4(5) . . . . ?
N11 C61 C62 C63 -176.6(3) . . . . ?
N11 C61 C62 C67 4.7(5) . . . . ?
N11 C61 C66 C65 176.6(3) . . . . ?
N11 C61 C66 C71 -7.4(9) . . . . ?
N11 C61 C66 C72 -4.7(10) . . . . ?
C3 N3 C7 C8 68.0(4) . . . . ?
C3 N3 C7 C12 -110.9(3) . . . . ?
C3 N3 B2 N4 -0.2(3) . . . . ?
C3 N3 B2 N1 -176.0(3) . . . . ?
C19 N4 C4 C3 168.8(3) . . . . ?
C19 N4 B2 N3 -167.1(3) . . . . ?
C19 N4 B2 N1 8.5(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C19 C24 C28 C29 -104.4(3) . . . . ?
C19 C24 C28 C30 133.1(3) . . . . ?
C19 C24 C23 C22 1.4(5) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
C32 C31 C36 C40 177.8(3) . . . . ?
C33 C32 C31 N5 -177.0(3) . . . . ?
C33 C32 C31 C36 3.3(4) . . . . ?
C33 C32 C37 C38 -73.2(4) . . . . ?
C33 C32 C37 C39 50.5(4) . . . . ?
C33 C34 C35 C36 2.2(5) . . . . ?
C2 N2 B1 O1 -171.4(3) . . . . ?
C2 N2 B1 N1 9.5(3) . . . . ?
C2 N2 B3 N6 58.8(4) . . . . ?
C2 N2 B3 N5 -110.7(3) . . . . ?
C31 N5 C5 C6 -172.2(3) . . . . ?
C31 N5 B3 N2 -18.2(5) . . . . ?
C31 N5 B3 N6 170.8(3) . . . . ?
C31 C32 C33 C34 -1.9(5) . . . . ?
C31 C32 C37 C38 104.1(3) . . . . ?
C31 C32 C37 C39 -132.1(3) . . . . ?
C31 C36 C40 C02V -108.5(3) . . . . ?
C31 C36 C40 C42 129.8(3) . . . . ?
C13 C12 C11 C10 173.4(3) . . . . ?
C25 C20 C21 C22 173.7(3) . . . . ?
C20 C19 C24 C28 172.3(3) . . . . ?
C20 C19 C24 C23 -3.3(4) . . . . ?
C43 N6 C6 C5 171.2(3) . . . . ?
C43 N6 B3 N2 18.9(5) . . . . ?
C43 N6 B3 N5 -169.4(3) . . . . ?
C43 C48 C52 C53 -148.1(3) . . . . ?
C43 C48 C52 C54 85.4(4) . . . . ?
C43 C48 C47 C46 -0.3(5) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C43 C44 C49 C50 125.3(3) . . . . ?
C43 C44 C49 C51 -110.1(3) . . . . ?
C48 C43 C44 C45 2.1(5) . . . . ?
C48 C43 C44 C49 -178.3(3) . . . . ?
C48 C47 C46 C45 1.0(6) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C34 C35 C36 C40 179.4(3) . . . . ?
C77 N12 C57 C58 -170.1(3) . . . . ?
C77 N12 B6 N8 -22.6(5) . . . . ?
C77 N12 B6 N11 168.4(3) . . . . ?
C77 C82 C81 C80 -0.4(5) . . . . ?
C77 C82 C85 C86 143.6(4) . . . . ?
C77 C82 C85 C87 -87.6(5) . . . . ?
C77 C78 C79 C80 0.0(5) . . . . ?
C77 C78 C83 C02E 112.3(3) . . . . ?
C77 C78 C83 C84 -123.9(3) . . . . ?
C5 N5 C31 C32 -117.5(3) . . . . ?
C5 N5 C31 C36 62.2(4) . . . . ?
C5 N5 B3 N2 169.0(3) . . . . ?
C5 N5 B3 N6 -2.1(3) . . . . ?
C1 N1 B1 O1 -169.8(3) . . . . ?
C1 N1 B1 N2 9.4(3) . . . . ?
C1 N1 B2 N4 -128.9(3) . . . . ?
C1 N1 B2 N3 45.8(4) . . . . ?
C24 C19 C20 C25 -171.4(3) . . . . ?
C24 C19 C20 C21 3.0(4) . . . . ?
C24 C23 C22 C21 0.7(5) . . . . ?
C4 N4 C19 C20 -107.8(3) . . . . ?
C4 N4 C19 C24 68.8(4) . . . . ?
C4 N4 B2 N3 0.2(3) . . . . ?
C4 N4 B2 N1 175.8(3) . . . . ?
C7 N3 C3 C4 -170.2(3) . . . . ?
C7 N3 B2 N4 168.8(3) . . . . ?
C7 N3 B2 N1 -7.0(5) . . . . ?
C7 C8 C9 C10 -2.0(5) . . . . ?
C7 C8 C16 C18 126.1(3) . . . . ?
C7 C8 C16 C17 -109.5(4) . . . . ?
C7 C12 C11 C10 -2.4(5) . . . . ?
C82 C77 C78 C79 -1.8(5) . . . . ?
C82 C77 C78 C83 178.5(3) . . . . ?
C82 C81 C80 C79 -1.3(6) . . . . ?
C8 C7 C12 C13 -175.8(3) . . . . ?
C8 C7 C12 C11 0.1(5) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
C12 C7 C8 C16 -177.4(3) . . . . ?
C12 C11 C10 C9 2.5(6) . . . . ?
C59 N10 C100 C101 -71.5(4) . . . . ?
C59 N10 C100 C105 103.8(4) . . . . ?
C59 N10 B5 N9 0.2(3) . . . . ?
C59 N10 B5 N7 -171.2(3) . . . . ?
C35 C36 C40 C02V 71.3(4) . . . . ?
C35 C36 C40 C42 -50.5(4) . . . . ?
C28 C24 C23 C22 -174.4(3) . . . . ?
C6 N6 C43 C48 -102.3(4) . . . . ?
C6 N6 C43 C44 75.7(4) . . . . ?
C6 N6 B3 N2 -169.9(3) . . . . ?
C6 N6 B3 N5 1.8(3) . . . . ?
C23 C24 C28 C29 71.2(4) . . . . ?
C23 C24 C28 C30 -51.3(4) . . . . ?
C23 C22 C21 C20 -1.0(5) . . . . ?
B1 N2 C2 C1 -23.8(3) . . . . ?
B1 N2 B3 N6 -100.5(4) . . . . ?
B1 N2 B3 N5 90.0(5) . . . . ?
B1 N1 C1 C2 -23.7(3) . . . . ?
B1 N1 B2 N4 53.7(5) . . . . ?
B1 N1 B2 N3 -131.6(3) . . . . ?
C57 N12 C77 C82 103.2(4) . . . . ?
C57 N12 C77 C78 -73.9(4) . . . . ?
C57 N12 B6 N8 166.8(3) . . . . ?
C57 N12 B6 N11 -2.2(3) . . . . ?
C44 C43 C48 C52 -177.9(3) . . . . ?
C44 C43 C48 C47 -1.3(5) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C52 C48 C47 C46 176.3(3) . . . . ?
C58 N11 C61 C62 115.0(4) . . . . ?
C58 N11 C61 C66 -62.7(4) . . . . ?
C58 N11 B6 N12 2.0(3) . . . . ?
C58 N11 B6 N8 -165.9(3) . . . . ?
C78 C77 C82 C81 2.0(5) . . . . ?
C78 C77 C82 C85 179.7(3) . . . . ?
C78 C79 C80 C81 1.5(6) . . . . ?
C55 N8 B4 O2 170.7(3) . . . . ?
C55 N8 B4 N7 -9.8(3) . . . . ?
C55 N8 B6 N12 -54.3(4) . . . . ?
C55 N8 B6 N11 111.5(4) . . . . ?
C61 N11 C58 C57 175.2(3) . . . . ?
C61 N11 B6 N12 -173.5(3) . . . . ?
C61 N11 B6 N8 18.7(6) . . . . ?
C61 C62 C67 C41 121.4(5) . . . . ?
C61 C62 C67 C69 -121.3(7) . . . . ?
C61 C62 C67 C68 -68.8(5) . . . . ?
C61 C62 C67 C70 163.8(5) . . . . ?
C61 C66 C65 C64 1.0(5) . . . . ?
C61 C66 C71 C76 -86.0(17) . . . . ?
C61 C66 C71 C73 146.7(13) . . . . ?
C61 C66 C72 C75 -115(2) . . . . ?
C61 C66 C72 C74 124.2(18) . . . . ?
C88 N9 C60 C59 176.8(3) . . . . ?
C88 N9 B5 N10 -176.1(3) . . . . ?
C88 N9 B5 N7 -4.1(5) . . . . ?
C88 C89 C97 C98 -78.2(4) . . . . ?
C88 C89 C97 C99 156.4(3) . . . . ?
C88 C89 C90 C91 1.9(6) . . . . ?
C88 C93 C92 C91 1.8(6) . . . . ?
C88 C93 C94 C96 -127.6(4) . . . . ?
C88 C93 C94 C95 109.0(4) . . . . ?
C81 C82 C85 C86 -38.7(6) . . . . ?
C81 C82 C85 C87 90.1(5) . . . . ?
C47 C48 C52 C53 35.4(5) . . . . ?
C47 C48 C52 C54 -91.1(4) . . . . ?
C63 C62 C67 C41 -57.2(6) . . . . ?
C63 C62 C67 C69 60.1(7) . . . . ?
C63 C62 C67 C68 112.5(4) . . . . ?
C63 C62 C67 C70 -14.8(6) . . . . ?
C63 C64 C65 C66 -0.8(6) . . . . ?
C89 C88 C93 C92 -0.9(5) . . . . ?
C89 C88 C93 C94 178.6(3) . . . . ?
C89 C90 C91 C92 -1.0(7) . . . . ?
C9 C8 C16 C18 -53.3(4) . . . . ?
C9 C8 C16 C17 71.1(4) . . . . ?
C79 C78 C83 C02E -67.4(4) . . . . ?
C79 C78 C83 C84 56.4(4) . . . . ?
C45 C44 C49 C50 -55.2(4) . . . . ?
C45 C44 C49 C51 69.4(4) . . . . ?
C62 C61 C66 C65 -1.2(5) . . . . ?
C62 C61 C66 C71 174.9(8) . . . . ?
C62 C61 C66 C72 177.5(10) . . . . ?
C62 C63 C64 C65 0.6(6) . . . . ?
C60 N9 C88 C89 108.7(4) . . . . ?
C60 N9 C88 C93 -71.3(4) . . . . ?
C60 N9 B5 N10 -0.7(3) . . . . ?
C60 N9 B5 N7 171.3(3) . . . . ?
C56 N7 B4 O2 169.8(3) . . . . ?
C56 N7 B4 N8 -9.7(3) . . . . ?
C56 N7 B5 N10 126.5(3) . . . . ?
C56 N7 B5 N9 -43.4(4) . . . . ?
C16 C8 C9 C10 177.4(3) . . . . ?
C27 C25 C20 C19 85.5(4) . . . . ?
C27 C25 C20 C21 -88.8(4) . . . . ?
C37 C32 C33 C34 175.6(3) . . . . ?
C37 C32 C31 N5 5.6(4) . . . . ?
C37 C32 C31 C36 -174.1(3) . . . . ?
C49 C44 C45 C46 179.0(3) . . . . ?
C100 N10 C59 C60 -169.0(3) . . . . ?
C100 N10 B5 N9 167.7(3) . . . . ?
C100 N10 B5 N7 -3.8(6) . . . . ?
C100 C101 C106 C108 104.1(4) . . . . ?
C100 C101 C106 C107 -134.3(4) . . . . ?
C100 C101 C102 C103 -0.3(7) . . . . ?
C100 C105 C109 C110 -82.8(5) . . . . ?
C100 C105 C109 C111 152.3(4) . . . . ?
C100 C105 C104 C103 1.2(7) . . . . ?
C101 C100 C105 C109 173.8(3) . . . . ?
C101 C100 C105 C104 -1.4(6) . . . . ?
C101 C102 C103 C104 0.1(8) . . . . ?
C83 C78 C79 C80 179.7(3) . . . . ?
B3 N2 C2 C1 170.6(2) . . . . ?
B3 N2 B1 O1 -10.9(5) . . . . ?
B3 N2 B1 N1 169.9(3) . . . . ?
B3 N6 C43 C48 67.9(4) . . . . ?
B3 N6 C43 C44 -114.1(4) . . . . ?
B3 N6 C6 C5 -0.9(4) . . . . ?
B3 N5 C31 C32 70.5(4) . . . . ?
B3 N5 C31 C36 -109.9(4) . . . . ?
B3 N5 C5 C6 1.6(4) . . . . ?
C15 C13 C12 C7 -156.1(3) . . . . ?
C15 C13 C12 C11 28.2(5) . . . . ?
B2 N4 C19 C20 58.3(4) . . . . ?
B2 N4 C19 C24 -125.1(3) . . . . ?
B2 N4 C4 C3 -0.1(3) . . . . ?
B2 N3 C3 C4 0.1(3) . . . . ?
B2 N3 C7 C8 -99.9(4) . . . . ?
B2 N3 C7 C12 81.1(4) . . . . ?
B2 N1 C1 C2 158.2(2) . . . . ?
B2 N1 B1 O1 7.8(5) . . . . ?
B2 N1 B1 N2 -173.0(3) . . . . ?
C64 C63 C62 C61 -0.8(5) . . . . ?
C64 C63 C62 C67 177.9(3) . . . . ?
C66 C61 C62 C63 1.0(5) . . . . ?
C66 C61 C62 C67 -177.6(3) . . . . ?
C85 C82 C81 C80 -178.2(4) . . . . ?
C65 C66 C71 C76 90.1(15) . . . . ?
C65 C66 C71 C73 -37.3(18) . . . . ?
C65 C66 C72 C75 63(2) . . . . ?
C65 C66 C72 C74 -57(2) . . . . ?
C26 C25 C20 C19 -149.5(3) . . . . ?
C26 C25 C20 C21 36.3(4) . . . . ?
C14 C13 C12 C7 79.5(4) . . . . ?
C14 C13 C12 C11 -96.2(4) . . . . ?
C105 C100 C101 C106 -175.7(3) . . . . ?
C105 C100 C101 C102 0.9(5) . . . . ?
C105 C104 C103 C102 -0.6(8) . . . . ?
C93 C88 C89 C97 176.8(3) . . . . ?
C93 C88 C89 C90 -0.9(5) . . . . ?
C93 C92 C91 C90 -0.9(7) . . . . ?
C97 C89 C90 C91 -175.9(4) . . . . ?
C106 C101 C102 C103 176.5(4) . . . . ?
C92 C93 C94 C96 51.8(5) . . . . ?
C92 C93 C94 C95 -71.6(5) . . . . ?
C90 C89 C97 C98 99.5(4) . . . . ?
C90 C89 C97 C99 -25.9(5) . . . . ?
C102 C101 C106 C108 -72.5(5) . . . . ?
C102 C101 C106 C107 49.0(5) . . . . ?
C71 C66 C65 C64 -175.3(7) . . . . ?
C109 C105 C104 C103 -174.1(5) . . . . ?
B4 N8 C55 C56 24.8(3) . . . . ?
B4 N8 B6 N12 115.6(4) . . . . ?
B4 N8 B6 N11 -78.5(6) . . . . ?
B4 N7 C56 C55 24.6(3) . . . . ?
B4 N7 B5 N10 -49.8(6) . . . . ?
B4 N7 B5 N9 140.4(4) . . . . ?
B5 N10 C59 C60 0.3(4) . . . . ?
B5 N10 C100 C101 122.3(4) . . . . ?
B5 N10 C100 C105 -62.4(5) . . . . ?
B5 N9 C88 C89 -76.3(4) . . . . ?
B5 N9 C88 C93 103.7(4) . . . . ?
B5 N9 C60 C59 0.8(4) . . . . ?
B5 N7 C56 C55 -152.8(3) . . . . ?
B5 N7 B4 O2 -13.7(6) . . . . ?
B5 N7 B4 N8 166.8(3) . . . . ?
B6 N12 C77 C82 -66.5(4) . . . . ?
B6 N12 C77 C78 116.4(4) . . . . ?
B6 N12 C57 C58 1.7(4) . . . . ?
B6 N8 C55 C56 -161.7(3) . . . . ?
B6 N8 B4 O2 0.3(6) . . . . ?
B6 N8 B4 N7 179.8(4) . . . . ?
B6 N11 C58 C57 -1.1(4) . . . . ?
B6 N11 C61 C62 -69.9(5) . . . . ?
B6 N11 C61 C66 112.3(4) . . . . ?
C94 C93 C92 C91 -177.6(4) . . . . ?
C104 C105 C109 C110 92.3(5) . . . . ?
C104 C105 C109 C111 -32.7(6) . . . . ?
C72 C66 C65 C64 -177.7(10) . . . . ?

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

data_Cj1640
_database_code_depnum_ccdc_archive 'CCDC 2309834'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H86 B3 Br N6 O2 Si'
_chemical_formula_weight         1147.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4979(4)
_cell_length_b                   20.9867(6)
_cell_length_c                   13.7765(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.384(3)
_cell_angle_gamma                90
_cell_volume                     3220.10(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25985
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19502
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.526
_diffrn_reflns_theta_max         25.914
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12070
_reflns_number_gt                10460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.979

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+3.1047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.132(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12070
_refine_ls_number_parameters     741
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.50646(6) 0.54971(3) 0.40163(5) 0.0410(2) Uani 1 1 d . . . . .
Si1 Si 0.60291(17) 0.58270(9) 0.28923(14) 0.0340(4) Uani 1 1 d . . . . .
O1 O 0.7422(4) 0.5655(2) 0.3317(4) 0.0355(11) Uani 1 1 d . . . . .
N6 N 0.7577(5) 0.4046(3) 0.1236(4) 0.0302(12) Uani 1 1 d . . . . .
O2 O 0.5405(4) 0.5460(3) 0.1846(3) 0.0400(10) Uani 1 1 d . . . . .
N2 N 0.8179(5) 0.4592(2) 0.2975(4) 0.0305(11) Uani 1 1 d . . . . .
N4 N 0.8403(6) 0.4787(3) 0.6522(4) 0.0377(13) Uani 1 1 d . . . . .
N1 N 0.8341(5) 0.4883(3) 0.4659(4) 0.0331(12) Uani 1 1 d . . . . .
N5 N 0.8512(5) 0.5011(3) 0.1300(4) 0.0324(12) Uani 1 1 d . . . . .
C56 C 0.7120(6) 0.3428(3) 0.1410(5) 0.0331(14) Uani 1 1 d . . . . .
C19 C 0.7720(6) 0.4199(3) 0.0286(5) 0.0344(14) Uani 1 1 d . . . . .
H19 H 0.746887 0.394086 -0.029477 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5937(7) 0.3368(3) 0.1444(5) 0.0377(15) Uani 1 1 d . . . . .
N3 N 0.8398(5) 0.5815(3) 0.5963(4) 0.0342(13) Uani 1 1 d . . . . .
C18 C 0.8269(6) 0.4767(3) 0.0320(5) 0.0348(14) Uani 1 1 d . . . . .
H18 H 0.846204 0.497294 -0.023415 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7416(7) 0.2303(3) 0.1656(6) 0.0431(17) Uani 1 1 d . . . . .
H60 H 0.791766 0.193723 0.173174 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8523(7) 0.5203(3) 0.7327(5) 0.0379(16) Uani 1 1 d . . . . .
H16 H 0.859181 0.507727 0.800147 0.045 Uiso 1 1 calc R U . . .
C61 C 0.7890(7) 0.2893(3) 0.1507(5) 0.0369(15) Uani 1 1 d . . . . .
C58 C 0.5500(8) 0.2756(3) 0.1583(6) 0.0437(17) Uani 1 1 d . . . . .
H58 H 0.468364 0.270301 0.159773 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9001(7) 0.4266(3) 0.4647(6) 0.0375(15) Uani 1 1 d . . . . .
H15A H 0.884467 0.396663 0.515503 0.045 Uiso 1 1 calc R U . . .
H15B H 0.987677 0.433929 0.477700 0.045 Uiso 1 1 calc R U . . .
C50 C 0.8052(7) 0.6365(3) 0.0850(6) 0.0410(16) Uani 1 1 d . . . . .
H50 H 0.745469 0.606151 0.100883 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8491(7) 0.4010(3) 0.3586(5) 0.0352(14) Uani 1 1 d . . . . .
H14A H 0.909715 0.375437 0.335985 0.042 Uiso 1 1 calc R U . . .
H14B H 0.777122 0.374441 0.355397 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5559(7) 0.6626(3) 0.2436(5) 0.0384(15) Uani 1 1 d . . . . .
C2 C 0.4709(6) 0.6524(3) 0.1527(5) 0.0361(14) Uani 1 1 d . . . . .
C32 C 0.8307(7) 0.4122(3) 0.6675(5) 0.0386(16) Uani 1 1 d . . . . .
C59 C 0.6250(8) 0.2234(4) 0.1697(6) 0.0485(19) Uani 1 1 d . . . . .
H59 H 0.595231 0.182399 0.180352 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5145(7) 0.5477(5) -0.0243(5) 0.0467(15) Uani 1 1 d . . . . .
H13 H 0.594016 0.545233 0.016903 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7520(7) 0.6872(3) 0.5603(5) 0.0378(15) Uani 1 1 d . . . . .
C37 C 0.9339(8) 0.3779(4) 0.7188(6) 0.0433(17) Uani 1 1 d . . . . .
C20 C 0.8408(7) 0.6434(3) 0.5522(5) 0.0374(15) Uani 1 1 d . . . . .
C25 C 0.9369(8) 0.6603(4) 0.5128(6) 0.0422(17) Uani 1 1 d . . . . .
C65 C 0.9173(7) 0.2947(4) 0.1428(6) 0.0438(17) Uani 1 1 d . . . . .
H65 H 0.938909 0.340913 0.146416 0.053 Uiso 1 1 calc R U . . .
C41 C 0.6094(8) 0.4198(4) 0.5783(6) 0.0428(17) Uani 1 1 d . . . . .
H41 H 0.635191 0.450925 0.532808 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9239(9) 0.3124(4) 0.7291(7) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.992371 0.288417 0.762119 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7203(8) 0.3810(4) 0.6305(6) 0.0417(16) Uani 1 1 d . . . . .
B3 B 0.8067(7) 0.4559(4) 0.1907(5) 0.0294(14) Uani 1 1 d . . . . .
C45 C 0.9297(7) 0.6100(3) 0.1294(5) 0.0372(15) Uani 1 1 d . . . . .
C44 C 0.9486(6) 0.5460(4) 0.1569(5) 0.0353(13) Uani 1 1 d . . . . .
C4 C 0.5865(7) 0.7241(4) 0.2777(6) 0.0426(16) Uani 1 1 d . . . . .
H4 H 0.644126 0.731213 0.339344 0.051 Uiso 1 1 calc R U . . .
C49 C 1.0631(7) 0.5231(4) 0.2026(5) 0.0388(15) Uani 1 1 d . . . . .
C63 C 0.4692(8) 0.4028(4) 0.2299(7) 0.0501(19) Uani 1 1 d . . . . .
H63A H 0.421792 0.366055 0.241470 0.075 Uiso 1 1 calc R U . . .
H63B H 0.420249 0.441487 0.224183 0.075 Uiso 1 1 calc R U . . .
H63C H 0.540102 0.407240 0.286233 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8526(7) 0.5804(4) 0.7014(5) 0.0383(16) Uani 1 1 d . . . . .
H17 H 0.860245 0.616945 0.743139 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4211(7) 0.5662(3) 0.0164(5) 0.0412(17) Uani 1 1 d . . . . .
C5 C 0.5304(8) 0.7758(4) 0.2190(6) 0.0468(18) Uani 1 1 d . . . . .
H5 H 0.550790 0.818146 0.241258 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3057(8) 0.5676(3) -0.0436(6) 0.0461(18) Uani 1 1 d . . . . .
H9 H 0.241263 0.579429 -0.015549 0.055 Uiso 1 1 calc R U . . .
B1 B 0.7967(7) 0.5075(4) 0.3634(6) 0.0333(15) Uani 1 1 d . . . . .
C34 C 0.7150(8) 0.3158(4) 0.6431(6) 0.0477(18) Uani 1 1 d . . . . .
H34 H 0.641263 0.294066 0.618019 0.057 Uiso 1 1 calc R U . . .
C38 C 1.0522(8) 0.4108(4) 0.7620(6) 0.0472(18) Uani 1 1 d . . . . .
H38 H 1.042655 0.456635 0.741859 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7786(9) 0.6430(4) -0.0296(6) 0.051(2) Uani 1 1 d . . . . .
H52A H 0.837124 0.671995 -0.047021 0.077 Uiso 1 1 calc R U . . .
H52B H 0.697502 0.660089 -0.055374 0.077 Uiso 1 1 calc R U . . .
H52C H 0.784338 0.601079 -0.059385 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7873(8) 0.7014(4) 0.1301(7) 0.050(2) Uani 1 1 d . . . . .
H51A H 0.812082 0.698798 0.203352 0.075 Uiso 1 1 calc R U . . .
H51B H 0.702456 0.713497 0.108942 0.075 Uiso 1 1 calc R U . . .
H51C H 0.836073 0.733532 0.106748 0.075 Uiso 1 1 calc R U . . .
C53 C 1.0903(7) 0.4537(4) 0.2315(6) 0.0405(16) Uani 1 1 d . . . . .
H53 H 1.012402 0.432815 0.232707 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5089(7) 0.3929(3) 0.1335(6) 0.0411(16) Uani 1 1 d . . . . .
H62 H 0.554675 0.431692 0.122911 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8161(10) 0.2818(4) 0.6920(7) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.810873 0.237032 0.699982 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9432(9) 0.7232(4) 0.4810(6) 0.0486(19) Uani 1 1 d . . . . .
H24 H 1.006656 0.735788 0.452200 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6445(8) 0.6717(4) 0.6017(6) 0.0469(19) Uani 1 1 d . . . . .
H26 H 0.639743 0.624265 0.607196 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4442(7) 0.5833(4) 0.1256(5) 0.0396(15) Uani 1 1 d . . . . .
C66 C 1.0063(8) 0.2607(4) 0.2292(7) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.991223 0.214659 0.224518 0.083 Uiso 1 1 calc R U . . .
H66B H 0.995670 0.276470 0.293373 0.083 Uiso 1 1 calc R U . . .
H66C H 1.088601 0.269179 0.224741 0.083 Uiso 1 1 calc R U . . .
C6 C 0.4464(8) 0.7657(4) 0.1300(6) 0.0470(18) Uani 1 1 d . . . . .
H6 H 0.409807 0.801222 0.091571 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4143(8) 0.7044(4) 0.0951(6) 0.0435(17) Uani 1 1 d . . . . .
H7 H 0.355532 0.697686 0.033972 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2826(7) 0.5520(5) -0.1439(6) 0.0523(18) Uani 1 1 d . . . . .
H10 H 0.202523 0.552670 -0.184139 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0371(8) 0.6141(4) 0.5102(7) 0.0485(19) Uani 1 1 d . . . . .
H29 H 0.999245 0.571129 0.495288 0.058 Uiso 1 1 calc R U . . .
C46 C 1.0303(7) 0.6494(4) 0.1427(6) 0.0422(16) Uani 1 1 d . . . . .
H46 H 1.019540 0.692879 0.123158 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5106(9) 0.3784(4) 0.5137(8) 0.054(2) Uani 1 1 d . . . . .
H43A H 0.545041 0.350901 0.470640 0.082 Uiso 1 1 calc R U . . .
H43B H 0.448941 0.405833 0.472059 0.082 Uiso 1 1 calc R U . . .
H43C H 0.474355 0.352069 0.557104 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3765(9) 0.5353(4) -0.1862(6) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.361800 0.525781 -0.255618 0.065 Uiso 1 1 calc R U . . .
C48 C 1.1608(7) 0.5647(4) 0.2151(6) 0.0428(18) Uani 1 1 d . . . . .
H48 H 1.239427 0.549862 0.245786 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4016(8) 0.3861(4) 0.0414(7) 0.0509(19) Uani 1 1 d . . . . .
H64A H 0.431172 0.382277 -0.019193 0.076 Uiso 1 1 calc R U . . .
H64B H 0.350059 0.423773 0.036088 0.076 Uiso 1 1 calc R U . . .
H64C H 0.355461 0.347957 0.048861 0.076 Uiso 1 1 calc R U . . .
C67 C 0.9299(8) 0.2695(4) 0.0417(7) 0.0502(19) Uani 1 1 d . . . . .
H67A H 1.013241 0.274458 0.037438 0.075 Uiso 1 1 calc R U . . .
H67B H 0.876792 0.293691 -0.012467 0.075 Uiso 1 1 calc R U . . .
H67C H 0.907710 0.224368 0.035380 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8577(9) 0.7672(4) 0.4912(6) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.863798 0.809984 0.470668 0.064 Uiso 1 1 calc R U . . .
C47 C 1.1437(8) 0.6272(4) 0.1829(6) 0.0473(19) Uani 1 1 d . . . . .
H47 H 1.210739 0.654613 0.188822 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5253(9) 0.6951(4) 0.5342(7) 0.056(2) Uani 1 1 d . . . . .
H28A H 0.458591 0.679085 0.559821 0.084 Uiso 1 1 calc R U . . .
H28B H 0.517069 0.679357 0.465838 0.084 Uiso 1 1 calc R U . . .
H28C H 0.524092 0.741775 0.533780 0.084 Uiso 1 1 calc R U . . .
C40 C 1.0823(9) 0.4079(5) 0.8777(6) 0.056(2) Uani 1 1 d . . . . .
H40A H 1.017618 0.428041 0.901453 0.083 Uiso 1 1 calc R U . . .
H40B H 1.157837 0.430547 0.905440 0.083 Uiso 1 1 calc R U . . .
H40C H 1.090670 0.363341 0.899520 0.083 Uiso 1 1 calc R U . . .
C42 C 0.5617(9) 0.4579(4) 0.6542(7) 0.054(2) Uani 1 1 d . . . . .
H42A H 0.541058 0.428786 0.702974 0.081 Uiso 1 1 calc R U . . .
H42B H 0.490004 0.481569 0.619415 0.081 Uiso 1 1 calc R U . . .
H42C H 0.623448 0.487859 0.689079 0.081 Uiso 1 1 calc R U . . .
C31 C 1.1019(10) 0.6277(6) 0.4292(8) 0.071(3) Uani 1 1 d . . . . .
H31A H 1.144851 0.668322 0.443317 0.107 Uiso 1 1 calc R U . . .
H31B H 1.043405 0.630190 0.364030 0.107 Uiso 1 1 calc R U . . .
H31C H 1.159345 0.593442 0.427753 0.107 Uiso 1 1 calc R U . . .
C55 C 1.1742(9) 0.4449(5) 0.3342(7) 0.056(2) Uani 1 1 d . . . . .
H55A H 1.254594 0.459856 0.333285 0.084 Uiso 1 1 calc R U . . .
H55B H 1.177818 0.399623 0.352328 0.084 Uiso 1 1 calc R U . . .
H55C H 1.144410 0.469430 0.383560 0.084 Uiso 1 1 calc R U . . .
B2 B 0.8356(7) 0.5153(4) 0.5626(6) 0.0327(16) Uani 1 1 d . . . . .
C27 C 0.6549(10) 0.6997(5) 0.7054(7) 0.060(2) Uani 1 1 d . . . . .
H27A H 0.666526 0.745872 0.703205 0.090 Uiso 1 1 calc R U . . .
H27B H 0.723548 0.680500 0.753128 0.090 Uiso 1 1 calc R U . . .
H27C H 0.581205 0.690736 0.726524 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4919(9) 0.5330(4) -0.1249(7) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.556534 0.520991 -0.152531 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7646(8) 0.7498(4) 0.5305(6) 0.0488(19) Uani 1 1 d . . . . .
H22 H 0.707264 0.780852 0.537714 0.059 Uiso 1 1 calc R U . . .
C54 C 1.1384(8) 0.4201(4) 0.1508(7) 0.053(2) Uani 1 1 d . . . . .
H54A H 1.076366 0.419980 0.087443 0.079 Uiso 1 1 calc R U . . .
H54B H 1.159930 0.376053 0.171494 0.079 Uiso 1 1 calc R U . . .
H54C H 1.209543 0.442620 0.141752 0.079 Uiso 1 1 calc R U . . .
C39 C 1.1539(9) 0.3834(5) 0.7222(8) 0.059(2) Uani 1 1 d . . . . .
H39A H 1.159216 0.337328 0.734125 0.089 Uiso 1 1 calc R U . . .
H39B H 1.229843 0.403524 0.756819 0.089 Uiso 1 1 calc R U . . .
H39C H 1.138282 0.391712 0.650137 0.089 Uiso 1 1 calc R U . . .
C30 C 1.1212(11) 0.6100(7) 0.6123(8) 0.084(4) Uani 1 1 d . . . . .
H30A H 1.175781 0.573883 0.614596 0.126 Uiso 1 1 calc R U . . .
H30B H 1.074926 0.604034 0.662507 0.126 Uiso 1 1 calc R U . . .
H30C H 1.167856 0.649498 0.626521 0.126 Uiso 1 1 calc R U . . .
H1 H 0.373(6) 0.570(3) 0.141(5) 0.017(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.227(2) . ?
Si1 O1 1.604(5) . ?
Si1 O2 1.635(5) . ?
Si1 C3 1.826(7) . ?
O1 B1 1.389(9) . ?
N6 C19 1.397(9) . ?
N6 C56 1.440(9) . ?
N6 B3 1.440(9) . ?
O2 C1 1.433(9) . ?
N2 B1 1.422(9) . ?
N2 B3 1.446(9) . ?
N2 C14 1.475(8) . ?
N4 C16 1.391(9) . ?
N4 C32 1.421(9) . ?
N4 B2 1.442(10) . ?
N1 B1 1.429(10) . ?
N1 B2 1.443(10) . ?
N1 C15 1.503(8) . ?
N5 C18 1.406(9) . ?
N5 C44 1.439(9) . ?
N5 B3 1.440(9) . ?
C56 C57 1.378(10) . ?
C56 C61 1.416(10) . ?
C19 C18 1.345(10) . ?
C19 H19 0.9500 . ?
C57 C58 1.410(10) . ?
C57 C62 1.512(10) . ?
N3 C17 1.418(9) . ?
N3 C20 1.434(8) . ?
N3 B2 1.463(9) . ?
C18 H18 0.9500 . ?
C60 C59 1.364(12) . ?
C60 C61 1.390(10) . ?
C60 H60 0.9500 . ?
C16 C17 1.333(10) . ?
C16 H16 0.9500 . ?
C61 C65 1.510(11) . ?
C58 C59 1.380(12) . ?
C58 H58 0.9500 . ?
C15 C14 1.530(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C50 C45 1.516(11) . ?
C50 C51 1.533(11) . ?
C50 C52 1.538(11) . ?
C50 H50 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 C4 1.388(10) . ?
C3 C2 1.401(10) . ?
C2 C7 1.409(10) . ?
C2 C1 1.511(10) . ?
C32 C33 1.406(12) . ?
C32 C37 1.417(11) . ?
C59 H59 0.9500 . ?
C13 C12 1.380(11) . ?
C13 C8 1.384(11) . ?
C13 H13 0.9500 . ?
C21 C22 1.395(11) . ?
C21 C20 1.399(10) . ?
C21 C26 1.519(12) . ?
C37 C36 1.389(11) . ?
C37 C38 1.509(13) . ?
C20 C25 1.393(11) . ?
C25 C24 1.399(11) . ?
C25 C29 1.513(12) . ?
C65 C67 1.528(11) . ?
C65 C66 1.539(11) . ?
C65 H65 1.0000 . ?
C41 C42 1.523(12) . ?
C41 C43 1.527(12) . ?
C41 C33 1.533(11) . ?
C41 H41 1.0000 . ?
C36 C35 1.376(14) . ?
C36 H36 0.9500 . ?
C33 C34 1.382(10) . ?
C45 C46 1.397(11) . ?
C45 C44 1.398(11) . ?
C44 C49 1.396(10) . ?
C4 C5 1.410(11) . ?
C4 H4 0.9500 . ?
C49 C48 1.399(10) . ?
C49 C53 1.523(11) . ?
C63 C62 1.523(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C17 H17 0.9500 . ?
C8 C9 1.379(11) . ?
C8 C1 1.504(10) . ?
C5 C6 1.376(12) . ?
C5 H5 0.9500 . ?
C9 C10 1.380(11) . ?
C9 H9 0.9500 . ?
C34 C35 1.387(13) . ?
C34 H34 0.9500 . ?
C38 C39 1.522(13) . ?
C38 C40 1.546(11) . ?
C38 H38 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 C55 1.513(12) . ?
C53 C54 1.532(11) . ?
C53 H53 1.0000 . ?
C62 C64 1.540(12) . ?
C62 H62 1.0000 . ?
C35 H35 0.9500 . ?
C24 C23 1.380(13) . ?
C24 H24 0.9500 . ?
C26 C27 1.521(12) . ?
C26 C28 1.534(12) . ?
C26 H26 1.0000 . ?
C1 H1 0.93(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C6 C7 1.391(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.394(13) . ?
C10 H10 0.9500 . ?
C29 C30 1.498(14) . ?
C29 C31 1.515(12) . ?
C29 H29 1.0000 . ?
C46 C47 1.366(12) . ?
C46 H46 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 C12 1.385(13) . ?
C11 H11 0.9500 . ?
C48 C47 1.383(11) . ?
C48 H48 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C23 C22 1.364(14) . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O1 Si1 O2 113.3(3) . . ?
O1 Si1 C3 121.0(3) . . ?
O2 Si1 C3 95.9(3) . . ?
O1 Si1 Br1 107.52(19) . . ?
O2 Si1 Br1 106.3(2) . . ?
C3 Si1 Br1 111.7(2) . . ?
B1 O1 Si1 130.1(4) . . ?
C19 N6 C56 119.7(5) . . ?
C19 N6 B3 108.1(5) . . ?
C56 N6 B3 131.9(6) . . ?
C1 O2 Si1 110.5(5) . . ?
B1 N2 B3 134.2(6) . . ?
B1 N2 C14 106.3(5) . . ?
B3 N2 C14 119.3(5) . . ?
C16 N4 C32 119.6(6) . . ?
C16 N4 B2 108.9(6) . . ?
C32 N4 B2 131.4(6) . . ?
B1 N1 B2 137.2(6) . . ?
B1 N1 C15 105.1(5) . . ?
B2 N1 C15 117.2(6) . . ?
C18 N5 C44 116.2(5) . . ?
C18 N5 B3 107.7(6) . . ?
C44 N5 B3 130.4(6) . . ?
C57 C56 C61 121.6(6) . . ?
C57 C56 N6 119.5(6) . . ?
C61 C56 N6 118.9(6) . . ?
C18 C19 N6 109.6(6) . . ?
C18 C19 H19 125.2 . . ?
N6 C19 H19 125.2 . . ?
C56 C57 C58 118.5(7) . . ?
C56 C57 C62 122.9(7) . . ?
C58 C57 C62 118.6(7) . . ?
C17 N3 C20 116.0(6) . . ?
C17 N3 B2 107.1(5) . . ?
C20 N3 B2 136.8(6) . . ?
C19 C18 N5 109.6(6) . . ?
C19 C18 H18 125.2 . . ?
N5 C18 H18 125.2 . . ?
C59 C60 C61 121.8(7) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C17 C16 N4 110.0(6) . . ?
C17 C16 H16 125.0 . . ?
N4 C16 H16 125.0 . . ?
C60 C61 C56 117.5(7) . . ?
C60 C61 C65 120.2(7) . . ?
C56 C61 C65 122.3(6) . . ?
C59 C58 C57 120.4(7) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
N1 C15 C14 103.8(6) . . ?
N1 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
N1 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C45 C50 C51 111.8(7) . . ?
C45 C50 C52 112.0(7) . . ?
C51 C50 C52 108.9(7) . . ?
C45 C50 H50 108.0 . . ?
C51 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
N2 C14 C15 103.7(5) . . ?
N2 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
N2 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 Si1 135.2(6) . . ?
C2 C3 Si1 104.4(5) . . ?
C3 C2 C7 120.5(7) . . ?
C3 C2 C1 114.9(6) . . ?
C7 C2 C1 124.5(7) . . ?
C33 C32 C37 120.8(7) . . ?
C33 C32 N4 120.0(7) . . ?
C37 C32 N4 119.1(7) . . ?
C60 C59 C58 120.3(7) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C12 C13 C8 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C22 C21 C20 117.7(7) . . ?
C22 C21 C26 117.8(7) . . ?
C20 C21 C26 124.5(7) . . ?
C36 C37 C32 118.2(8) . . ?
C36 C37 C38 120.1(7) . . ?
C32 C37 C38 121.7(7) . . ?
C25 C20 C21 121.9(6) . . ?
C25 C20 N3 119.1(7) . . ?
C21 C20 N3 118.5(7) . . ?
C20 C25 C24 118.1(7) . . ?
C20 C25 C29 121.9(7) . . ?
C24 C25 C29 119.9(7) . . ?
C61 C65 C67 110.8(6) . . ?
C61 C65 C66 112.5(7) . . ?
C67 C65 C66 110.5(7) . . ?
C61 C65 H65 107.6 . . ?
C67 C65 H65 107.6 . . ?
C66 C65 H65 107.6 . . ?
C42 C41 C43 110.8(7) . . ?
C42 C41 C33 110.8(7) . . ?
C43 C41 C33 112.6(7) . . ?
C42 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
C33 C41 H41 107.5 . . ?
C35 C36 C37 120.9(8) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 C41 121.8(8) . . ?
C32 C33 C41 119.6(7) . . ?
N5 B3 N6 105.0(6) . . ?
N5 B3 N2 127.2(6) . . ?
N6 B3 N2 127.6(6) . . ?
C46 C45 C44 117.8(7) . . ?
C46 C45 C50 120.2(7) . . ?
C44 C45 C50 122.0(6) . . ?
C49 C44 C45 121.2(6) . . ?
C49 C44 N5 118.5(7) . . ?
C45 C44 N5 120.0(6) . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C44 C49 C48 118.7(7) . . ?
C44 C49 C53 123.8(7) . . ?
C48 C49 C53 117.3(7) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C16 C17 N3 109.8(6) . . ?
C16 C17 H17 125.1 . . ?
N3 C17 H17 125.1 . . ?
C9 C8 C13 119.4(7) . . ?
C9 C8 C1 119.9(7) . . ?
C13 C8 C1 120.7(7) . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
O1 B1 N2 124.1(6) . . ?
O1 B1 N1 124.0(6) . . ?
N2 B1 N1 111.9(6) . . ?
C33 C34 C35 120.8(8) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C37 C38 C39 112.6(7) . . ?
C37 C38 C40 109.7(7) . . ?
C39 C38 C40 111.2(7) . . ?
C37 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C53 C49 113.8(7) . . ?
C55 C53 C54 111.2(7) . . ?
C49 C53 C54 109.8(7) . . ?
C55 C53 H53 107.3 . . ?
C49 C53 H53 107.3 . . ?
C54 C53 H53 107.3 . . ?
C57 C62 C63 110.2(7) . . ?
C57 C62 C64 112.0(6) . . ?
C63 C62 C64 112.3(7) . . ?
C57 C62 H62 107.4 . . ?
C63 C62 H62 107.4 . . ?
C64 C62 H62 107.4 . . ?
C36 C35 C34 120.6(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C21 C26 C27 112.9(7) . . ?
C21 C26 C28 113.0(7) . . ?
C27 C26 C28 107.2(7) . . ?
C21 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
O2 C1 C8 110.9(6) . . ?
O2 C1 C2 107.7(6) . . ?
C8 C1 C2 116.8(6) . . ?
O2 C1 H1 108(4) . . ?
C8 C1 H1 102(4) . . ?
C2 C1 H1 111(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.4(8) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C30 C29 C25 109.4(7) . . ?
C30 C29 C31 112.4(9) . . ?
C25 C29 C31 114.4(8) . . ?
C30 C29 H29 106.7 . . ?
C25 C29 H29 106.7 . . ?
C31 C29 H29 106.7 . . ?
C47 C46 C45 121.7(7) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C11 C10 118.5(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C47 C48 C49 120.4(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 B2 N1 124.8(6) . . ?
N4 B2 N3 104.0(6) . . ?
N1 B2 N3 131.1(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 C11 121.2(8) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C23 C22 C21 121.2(8) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si1 O1 B1 -62.4(6) . . . . ?
C3 Si1 O1 B1 -175.3(6) . . . . ?
Br1 Si1 O1 B1 54.8(6) . . . . ?
O1 Si1 O2 C1 -151.0(4) . . . . ?
C3 Si1 O2 C1 -23.5(5) . . . . ?
Br1 Si1 O2 C1 91.1(4) . . . . ?
C19 N6 C56 C57 -102.0(8) . . . . ?
B3 N6 C56 C57 85.6(9) . . . . ?
C19 N6 C56 C61 75.9(8) . . . . ?
B3 N6 C56 C61 -96.5(9) . . . . ?
C56 N6 C19 C18 -173.7(6) . . . . ?
B3 N6 C19 C18 0.3(8) . . . . ?
C61 C56 C57 C58 0.2(11) . . . . ?
N6 C56 C57 C58 178.0(6) . . . . ?
C61 C56 C57 C62 -179.5(7) . . . . ?
N6 C56 C57 C62 -1.7(10) . . . . ?
N6 C19 C18 N5 0.2(8) . . . . ?
C44 N5 C18 C19 155.5(6) . . . . ?
B3 N5 C18 C19 -0.6(8) . . . . ?
C32 N4 C16 C17 -176.3(7) . . . . ?
B2 N4 C16 C17 1.5(10) . . . . ?
C59 C60 C61 C56 0.8(11) . . . . ?
C59 C60 C61 C65 -177.7(7) . . . . ?
C57 C56 C61 C60 -1.0(10) . . . . ?
N6 C56 C61 C60 -178.9(6) . . . . ?
C57 C56 C61 C65 177.4(7) . . . . ?
N6 C56 C61 C65 -0.5(10) . . . . ?
C56 C57 C58 C59 1.0(11) . . . . ?
C62 C57 C58 C59 -179.3(7) . . . . ?
B1 N1 C15 C14 -23.9(7) . . . . ?
B2 N1 C15 C14 162.5(6) . . . . ?
B1 N2 C14 C15 -25.7(7) . . . . ?
B3 N2 C14 C15 158.5(6) . . . . ?
N1 C15 C14 N2 30.4(7) . . . . ?
O1 Si1 C3 C4 -45.1(9) . . . . ?
O2 Si1 C3 C4 -166.8(8) . . . . ?
Br1 Si1 C3 C4 83.0(8) . . . . ?
O1 Si1 C3 C2 133.9(5) . . . . ?
O2 Si1 C3 C2 12.2(5) . . . . ?
Br1 Si1 C3 C2 -98.0(5) . . . . ?
C4 C3 C2 C7 -0.7(11) . . . . ?
Si1 C3 C2 C7 -179.9(6) . . . . ?
C4 C3 C2 C1 -178.8(7) . . . . ?
Si1 C3 C2 C1 1.9(7) . . . . ?
C16 N4 C32 C33 108.2(8) . . . . ?
B2 N4 C32 C33 -69.1(11) . . . . ?
C16 N4 C32 C37 -72.7(9) . . . . ?
B2 N4 C32 C37 110.0(9) . . . . ?
C61 C60 C59 C58 0.4(13) . . . . ?
C57 C58 C59 C60 -1.3(12) . . . . ?
C33 C32 C37 C36 1.9(11) . . . . ?
N4 C32 C37 C36 -177.2(7) . . . . ?
C33 C32 C37 C38 -178.0(7) . . . . ?
N4 C32 C37 C38 2.9(11) . . . . ?
C22 C21 C20 C25 -2.1(11) . . . . ?
C26 C21 C20 C25 179.5(7) . . . . ?
C22 C21 C20 N3 170.6(7) . . . . ?
C26 C21 C20 N3 -7.8(11) . . . . ?
C17 N3 C20 C25 112.2(8) . . . . ?
B2 N3 C20 C25 -63.3(12) . . . . ?
C17 N3 C20 C21 -60.6(9) . . . . ?
B2 N3 C20 C21 123.8(9) . . . . ?
C21 C20 C25 C24 0.1(11) . . . . ?
N3 C20 C25 C24 -172.6(7) . . . . ?
C21 C20 C25 C29 176.0(7) . . . . ?
N3 C20 C25 C29 3.3(11) . . . . ?
C60 C61 C65 C67 74.0(9) . . . . ?
C56 C61 C65 C67 -104.4(8) . . . . ?
C60 C61 C65 C66 -50.2(9) . . . . ?
C56 C61 C65 C66 131.4(7) . . . . ?
C32 C37 C36 C35 -1.2(13) . . . . ?
C38 C37 C36 C35 178.6(8) . . . . ?
C37 C32 C33 C34 -1.6(11) . . . . ?
N4 C32 C33 C34 177.5(7) . . . . ?
C37 C32 C33 C41 178.0(7) . . . . ?
N4 C32 C33 C41 -2.9(10) . . . . ?
C42 C41 C33 C34 105.4(9) . . . . ?
C43 C41 C33 C34 -19.3(11) . . . . ?
C42 C41 C33 C32 -74.2(9) . . . . ?
C43 C41 C33 C32 161.1(7) . . . . ?
C18 N5 B3 N6 0.8(7) . . . . ?
C44 N5 B3 N6 -150.8(7) . . . . ?
C18 N5 B3 N2 176.2(6) . . . . ?
C44 N5 B3 N2 24.7(11) . . . . ?
C19 N6 B3 N5 -0.7(7) . . . . ?
C56 N6 B3 N5 172.4(7) . . . . ?
C19 N6 B3 N2 -176.1(6) . . . . ?
C56 N6 B3 N2 -3.0(12) . . . . ?
B1 N2 B3 N5 48.5(11) . . . . ?
C14 N2 B3 N5 -137.2(7) . . . . ?
B1 N2 B3 N6 -137.1(8) . . . . ?
C14 N2 B3 N6 37.3(10) . . . . ?
C51 C50 C45 C46 -44.0(10) . . . . ?
C52 C50 C45 C46 78.5(9) . . . . ?
C51 C50 C45 C44 137.0(7) . . . . ?
C52 C50 C45 C44 -100.5(8) . . . . ?
C46 C45 C44 C49 4.5(10) . . . . ?
C50 C45 C44 C49 -176.5(7) . . . . ?
C46 C45 C44 N5 -169.9(6) . . . . ?
C50 C45 C44 N5 9.1(10) . . . . ?
C18 N5 C44 C49 -92.8(7) . . . . ?
B3 N5 C44 C49 56.8(10) . . . . ?
C18 N5 C44 C45 81.7(8) . . . . ?
B3 N5 C44 C45 -128.7(7) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
Si1 C3 C4 C5 178.9(6) . . . . ?
C45 C44 C49 C48 -3.9(10) . . . . ?
N5 C44 C49 C48 170.5(6) . . . . ?
C45 C44 C49 C53 -178.1(6) . . . . ?
N5 C44 C49 C53 -3.7(10) . . . . ?
N4 C16 C17 N3 0.4(10) . . . . ?
C20 N3 C17 C16 -178.9(7) . . . . ?
B2 N3 C17 C16 -2.1(9) . . . . ?
C12 C13 C8 C9 2.1(13) . . . . ?
C12 C13 C8 C1 -179.2(7) . . . . ?
C3 C4 C5 C6 0.3(12) . . . . ?
C13 C8 C9 C10 -1.3(12) . . . . ?
C1 C8 C9 C10 -179.9(7) . . . . ?
Si1 O1 B1 N2 79.2(9) . . . . ?
Si1 O1 B1 N1 -98.3(8) . . . . ?
B3 N2 B1 O1 8.3(12) . . . . ?
C14 N2 B1 O1 -166.6(6) . . . . ?
B3 N2 B1 N1 -173.9(7) . . . . ?
C14 N2 B1 N1 11.2(8) . . . . ?
B2 N1 B1 O1 -2.1(13) . . . . ?
C15 N1 B1 O1 -173.7(7) . . . . ?
B2 N1 B1 N2 -179.9(7) . . . . ?
C15 N1 B1 N2 8.6(8) . . . . ?
C32 C33 C34 C35 0.6(12) . . . . ?
C41 C33 C34 C35 -179.0(8) . . . . ?
C36 C37 C38 C39 56.7(11) . . . . ?
C32 C37 C38 C39 -123.4(8) . . . . ?
C36 C37 C38 C40 -67.7(10) . . . . ?
C32 C37 C38 C40 112.2(8) . . . . ?
C44 C49 C53 C55 -136.4(7) . . . . ?
C48 C49 C53 C55 49.3(9) . . . . ?
C44 C49 C53 C54 98.3(8) . . . . ?
C48 C49 C53 C54 -76.0(8) . . . . ?
C56 C57 C62 C63 -115.7(8) . . . . ?
C58 C57 C62 C63 64.6(9) . . . . ?
C56 C57 C62 C64 118.5(8) . . . . ?
C58 C57 C62 C64 -61.2(9) . . . . ?
C37 C36 C35 C34 0.3(14) . . . . ?
C33 C34 C35 C36 0.1(14) . . . . ?
C20 C25 C24 C23 1.7(12) . . . . ?
C29 C25 C24 C23 -174.3(8) . . . . ?
C22 C21 C26 C27 -71.5(9) . . . . ?
C20 C21 C26 C27 106.9(9) . . . . ?
C22 C21 C26 C28 50.3(10) . . . . ?
C20 C21 C26 C28 -131.3(8) . . . . ?
Si1 O2 C1 C8 155.9(5) . . . . ?
Si1 O2 C1 C2 27.0(7) . . . . ?
C9 C8 C1 O2 145.5(7) . . . . ?
C13 C8 C1 O2 -33.2(10) . . . . ?
C9 C8 C1 C2 -90.7(9) . . . . ?
C13 C8 C1 C2 90.7(9) . . . . ?
C3 C2 C1 O2 -18.1(8) . . . . ?
C7 C2 C1 O2 163.9(7) . . . . ?
C3 C2 C1 C8 -143.5(7) . . . . ?
C7 C2 C1 C8 38.4(10) . . . . ?
C4 C5 C6 C7 0.1(13) . . . . ?
C5 C6 C7 C2 -0.8(12) . . . . ?
C3 C2 C7 C6 1.1(11) . . . . ?
C1 C2 C7 C6 179.0(7) . . . . ?
C8 C9 C10 C11 -0.8(13) . . . . ?
C20 C25 C29 C30 -78.0(11) . . . . ?
C24 C25 C29 C30 97.8(10) . . . . ?
C20 C25 C29 C31 154.8(8) . . . . ?
C24 C25 C29 C31 -29.3(12) . . . . ?
C44 C45 C46 C47 -1.3(11) . . . . ?
C50 C45 C46 C47 179.7(7) . . . . ?
C9 C10 C11 C12 1.9(13) . . . . ?
C44 C49 C48 C47 0.2(11) . . . . ?
C53 C49 C48 C47 174.8(7) . . . . ?
C25 C24 C23 C22 -1.3(13) . . . . ?
C45 C46 C47 C48 -2.3(12) . . . . ?
C49 C48 C47 C46 2.8(11) . . . . ?
C16 N4 B2 N1 174.3(7) . . . . ?
C32 N4 B2 N1 -8.3(13) . . . . ?
C16 N4 B2 N3 -2.7(8) . . . . ?
C32 N4 B2 N3 174.8(8) . . . . ?
B1 N1 B2 N4 157.5(8) . . . . ?
C15 N1 B2 N4 -31.7(11) . . . . ?
B1 N1 B2 N3 -26.4(15) . . . . ?
C15 N1 B2 N3 144.4(8) . . . . ?
C17 N3 B2 N4 2.9(8) . . . . ?
C20 N3 B2 N4 178.7(8) . . . . ?
C17 N3 B2 N1 -173.8(8) . . . . ?
C20 N3 B2 N1 2.0(15) . . . . ?
C8 C13 C12 C11 -1.0(14) . . . . ?
C10 C11 C12 C13 -1.0(13) . . . . ?
C24 C23 C22 C21 -0.8(13) . . . . ?
C20 C21 C22 C23 2.5(11) . . . . ?
C26 C21 C22 C23 -179.0(8) . . . . ?

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_cj1638
_database_code_depnum_ccdc_archive 'CCDC 2309840'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H77 B3 N6 O'
_chemical_formula_sum            'C54 H77 B3 N6 O'
_chemical_formula_weight         858.64
_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'
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'

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

_cell_length_a                   10.6749(2)
_cell_length_b                   37.7910(7)
_cell_length_c                   13.3221(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.410(2)
_cell_angle_gamma                90
_cell_volume                     5128.13(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19210
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.3330
_cell_measurement_theta_min      3.5840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.207
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9177
_reflns_number_total             10878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10878
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      1.047
_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)+(0.1176P)²+3.2184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2142
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C42-H42 \\sim C42-H42A
 with sigma of 0.02
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 C42-C44 \\sim C42-C44A
 with sigma of 0.02
2. Others
 Sof(C48)=Sof(H48)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C49)=Sof(H49)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=FVAR(1)
 Sof(H42A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=1-FVAR(2)
 Sof(H42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C36(H36), C42(H42), C45(H45), C39(H39), C31(H31), C55(H55), C33(H33),
 C49(H49), C48(H48)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C3(H3), C4(H4), C27(H27), C28(H28), C15(H15), C16(H16),
 C17(H17), C29(H29), C23(H23), C9(H9), C11(H11), C10(H10), C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C32(H32A,H32B,H32C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C), C43(H43A,H43B,H43C), C38(H38A,
 H38B,H38C), C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C),
 C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C53(H53A,H53B,
 H53C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.51768(13) 0.63869(4) 0.48608(12) 0.0391(4) Uani 1 1 d . . . . .
H1 H 0.582902 0.633455 0.537331 0.059 Uiso 1 1 calc R U . . .
N5 N 0.28759(15) 0.68009(4) 0.30441(12) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.28656(14) 0.62420(4) 0.41515(12) 0.0255(3) Uani 1 1 d . . . . .
N2 N 0.39479(14) 0.60102(4) 0.58328(12) 0.0264(3) Uani 1 1 d . . . . .
N6 N 0.17030(15) 0.63330(4) 0.21642(12) 0.0281(3) Uani 1 1 d . . . . .
N3 N 0.62402(14) 0.59097(4) 0.72005(12) 0.0263(3) Uani 1 1 d . . . . .
N4 N 0.44594(15) 0.58143(4) 0.77728(12) 0.0299(3) Uani 1 1 d . . . . .
C13 C 0.71989(17) 0.59989(5) 0.66868(14) 0.0254(4) Uani 1 1 d . . . . .
C14 C 0.77906(18) 0.63335(5) 0.68570(14) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.22832(19) 0.68941(5) 0.19894(15) 0.0317(4) Uani 1 1 d . . . . .
H5 H 0.235947 0.711803 0.168906 0.038 Uiso 1 1 calc R U . . .
C1 C 0.19831(18) 0.59774(5) 0.43831(15) 0.0299(4) Uani 1 1 d . . . . .
H1A H 0.199866 0.575453 0.399650 0.036 Uiso 1 1 calc R U . . .
H1B H 0.107022 0.606671 0.419321 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1063(2) 0.60068(5) 0.17666(14) 0.0301(4) Uani 1 1 d . . . . .
C6 C 0.1595(2) 0.66202(5) 0.14713(15) 0.0345(4) Uani 1 1 d . . . . .
H6 H 0.110787 0.661936 0.074639 0.041 Uiso 1 1 calc R U . . .
C18 C 0.75220(18) 0.57483(5) 0.60216(16) 0.0310(4) Uani 1 1 d . . . . .
C25 C 0.33956(17) 0.70649(5) 0.38262(15) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.56116(19) 0.57446(6) 0.85890(15) 0.0336(4) Uani 1 1 d . . . . .
H3 H 0.564401 0.566883 0.927623 0.040 Uiso 1 1 calc R U . . .
C30 C 0.46629(18) 0.71985(5) 0.39728(16) 0.0314(4) Uani 1 1 d . . . . .
C7 C 0.32457(18) 0.58587(6) 0.80207(15) 0.0317(4) Uani 1 1 d . . . . .
C4 C 0.66593(18) 0.58007(5) 0.82552(15) 0.0322(4) Uani 1 1 d . . . . .
H4 H 0.754800 0.577133 0.866803 0.039 Uiso 1 1 calc R U . . .
C2 C 0.25393(18) 0.59209(5) 0.55751(15) 0.0311(4) Uani 1 1 d . . . . .
H2A H 0.209589 0.607751 0.595850 0.037 Uiso 1 1 calc R U . . .
H2B H 0.242307 0.567208 0.576224 0.037 Uiso 1 1 calc R U . . .
C26 C 0.26038(19) 0.71882(5) 0.44258(16) 0.0312(4) Uani 1 1 d . . . . .
C27 C 0.3122(2) 0.74396(5) 0.52002(18) 0.0369(4) Uani 1 1 d . . . . .
H27 H 0.260988 0.752145 0.562618 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7448(2) 0.66085(5) 0.75697(17) 0.0346(4) Uani 1 1 d . . . . .
H36 H 0.677234 0.650598 0.786851 0.041 Uiso 1 1 calc R U . . .
C24 C -0.0298(2) 0.59803(5) 0.15616(16) 0.0349(4) Uani 1 1 d . . . . .
C28 C 0.4377(2) 0.75723(5) 0.53591(18) 0.0393(5) Uani 1 1 d . . . . .
H28 H 0.471849 0.774404 0.589166 0.047 Uiso 1 1 calc R U . . .
C15 C 0.87261(19) 0.64138(5) 0.63467(16) 0.0317(4) Uani 1 1 d . . . . .
H15 H 0.914546 0.663829 0.645343 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2940(2) 0.61925(6) 0.83334(17) 0.0373(4) Uani 1 1 d . . . . .
C16 C 0.90472(19) 0.61706(6) 0.56895(16) 0.0359(4) Uani 1 1 d . . . . .
H16 H 0.967921 0.622977 0.534424 0.043 Uiso 1 1 calc R U . . .
C8 C 0.24230(19) 0.55662(6) 0.79736(17) 0.0368(4) Uani 1 1 d . . . . .
C42 C 0.1178(2) 0.70698(5) 0.41874(18) 0.0360(4) Uani 1 1 d D . . . .
H42 H 0.107508 0.686283 0.370152 0.043 Uiso 0.57(3) 1 calc DR U P A 1
C17 C 0.8456(2) 0.58429(6) 0.55320(17) 0.0364(4) Uani 1 1 d . . . . .
H17 H 0.869132 0.567822 0.508047 0.044 Uiso 1 1 calc R U . . .
B3 B 0.25217(19) 0.64395(5) 0.31844(16) 0.0254(4) Uani 1 1 d . . . . .
C45 C 0.5502(2) 0.70724(6) 0.32959(19) 0.0393(5) Uani 1 1 d . . . . .
H45 H 0.511233 0.684671 0.294753 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5131(2) 0.74556(5) 0.47454(18) 0.0374(4) Uani 1 1 d . . . . .
H29 H 0.598238 0.755203 0.485093 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6870(2) 0.53883(6) 0.5817(2) 0.0448(5) Uani 1 1 d . . . . .
H39 H 0.629608 0.536022 0.628382 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0929(3) 0.56768(6) 0.10566(19) 0.0467(6) Uani 1 1 d . . . . .
H23 H -0.185759 0.565883 0.088125 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2789(2) 0.52005(6) 0.7703(2) 0.0466(5) Uani 1 1 d . . . . .
H31 H 0.347004 0.522697 0.733087 0.056 Uiso 1 1 calc R U . . .
C55 C -0.1101(2) 0.62627(6) 0.1909(2) 0.0443(5) Uani 1 1 d . . . . .
H55 H -0.047152 0.643685 0.235641 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1263(2) 0.56196(7) 0.8238(2) 0.0454(5) Uani 1 1 d . . . . .
H9 H 0.069046 0.542528 0.821472 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1760(2) 0.62308(7) 0.85759(19) 0.0449(5) Uani 1 1 d . . . . .
H11 H 0.152115 0.645635 0.877478 0.054 Uiso 1 1 calc R U . . .
C10 C 0.0937(2) 0.59453(7) 0.8530(2) 0.0483(6) Uani 1 1 d . . . . .
H10 H 0.014179 0.597543 0.870241 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1119(3) 0.54226(7) 0.10809(19) 0.0537(7) Uani 1 1 d . . . . .
H21 H 0.159714 0.522658 0.093952 0.064 Uiso 1 1 calc R U . . .
C47 C 0.6916(2) 0.69966(7) 0.3939(2) 0.0479(6) Uani 1 1 d . . . . .
H47A H 0.733725 0.721667 0.425839 0.072 Uiso 1 1 calc R U . . .
H47B H 0.739475 0.689909 0.347876 0.072 Uiso 1 1 calc R U . . .
H47C H 0.692586 0.682528 0.449358 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1799(2) 0.57231(6) 0.15591(17) 0.0446(5) Uani 1 1 d . . . . .
B2 B 0.48236(19) 0.59228(5) 0.68517(16) 0.0257(4) Uani 1 1 d . . . . .
B1 B 0.4085(2) 0.62242(5) 0.49712(16) 0.0267(4) Uani 1 1 d . . . . .
C22 C -0.0222(3) 0.54038(6) 0.0811(2) 0.0521(6) Uani 1 1 d . . . . .
H22 H -0.066458 0.520130 0.045162 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3865(3) 0.65077(6) 0.8432(2) 0.0471(5) Uani 1 1 d . . . . .
H33 H 0.470964 0.641095 0.836843 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1637(3) 0.49965(8) 0.6978(2) 0.0559(6) Uani 1 1 d . . . . .
H32A H 0.098197 0.495115 0.734470 0.084 Uiso 1 1 calc R U . . .
H32B H 0.195080 0.477094 0.678137 0.084 Uiso 1 1 calc R U . . .
H32C H 0.123767 0.513636 0.634357 0.084 Uiso 1 1 calc R U . . .
C54 C 0.3403(3) 0.49911(7) 0.8716(3) 0.0590(7) Uani 1 1 d . . . . .
H54A H 0.419239 0.511358 0.914191 0.088 Uiso 1 1 calc R U . . .
H54B H 0.363874 0.475366 0.853864 0.088 Uiso 1 1 calc R U . . .
H54C H 0.276966 0.497230 0.911565 0.088 Uiso 1 1 calc R U . . .
C56 C -0.1889(3) 0.60989(8) 0.2586(2) 0.0570(7) Uani 1 1 d . . . . .
H56A H -0.258725 0.594891 0.214534 0.086 Uiso 1 1 calc R U . . .
H56B H -0.227737 0.628774 0.290009 0.086 Uiso 1 1 calc R U . . .
H56C H -0.130358 0.595545 0.314549 0.086 Uiso 1 1 calc R U . . .
C46 C 0.5476(3) 0.73401(9) 0.2434(2) 0.0599(7) Uani 1 1 d . . . . .
H46A H 0.456359 0.739103 0.203168 0.090 Uiso 1 1 calc R U . . .
H46B H 0.593941 0.724240 0.196312 0.090 Uiso 1 1 calc R U . . .
H46C H 0.590811 0.755897 0.275314 0.090 Uiso 1 1 calc R U . . .
C57 C -0.2002(3) 0.64634(8) 0.0991(3) 0.0689(8) Uani 1 1 d . . . . .
H57A H -0.148233 0.657400 0.058238 0.103 Uiso 1 1 calc R U . . .
H57B H -0.247105 0.664680 0.125577 0.103 Uiso 1 1 calc R U . . .
H57C H -0.263765 0.629932 0.054117 0.103 Uiso 1 1 calc R U . . .
C43 C 0.0249(10) 0.7353(3) 0.3572(13) 0.064(3) Uani 0.57(3) 1 d D . P A 1
H43A H 0.028806 0.756113 0.401993 0.096 Uiso 0.57(3) 1 calc R U P A 1
H43B H -0.064974 0.726046 0.334625 0.096 Uiso 0.57(3) 1 calc R U P A 1
H43C H 0.050901 0.742075 0.295223 0.096 Uiso 0.57(3) 1 calc R U P A 1
C38 C 0.8633(3) 0.67134(10) 0.8466(3) 0.0708(9) Uani 1 1 d . . . . .
H38A H 0.897549 0.650551 0.890128 0.106 Uiso 1 1 calc R U . . .
H38B H 0.838003 0.689439 0.889573 0.106 Uiso 1 1 calc R U . . .
H38C H 0.931198 0.680853 0.818324 0.106 Uiso 1 1 calc R U . . .
C41 C 0.7852(3) 0.50902(8) 0.6041(3) 0.0730(9) Uani 1 1 d . . . . .
H41A H 0.846069 0.512307 0.562448 0.110 Uiso 1 1 calc R U . . .
H41B H 0.739041 0.486432 0.585227 0.110 Uiso 1 1 calc R U . . .
H41C H 0.834466 0.508922 0.679078 0.110 Uiso 1 1 calc R U . . .
C37 C 0.6890(4) 0.69464(9) 0.6963(3) 0.0791(11) Uani 1 1 d . . . . .
H37A H 0.752407 0.704223 0.663312 0.119 Uiso 1 1 calc R U . . .
H37B H 0.672412 0.712176 0.745031 0.119 Uiso 1 1 calc R U . . .
H37C H 0.606696 0.689123 0.641930 0.119 Uiso 1 1 calc R U . . .
C35 C 0.3381(4) 0.67674(8) 0.7557(3) 0.0716(9) Uani 1 1 d . . . . .
H35A H 0.317845 0.664350 0.688102 0.107 Uiso 1 1 calc R U . . .
H35B H 0.405955 0.694584 0.759589 0.107 Uiso 1 1 calc R U . . .
H35C H 0.258601 0.688320 0.761961 0.107 Uiso 1 1 calc R U . . .
C34 C 0.4193(4) 0.66886(11) 0.9512(3) 0.0799(10) Uani 1 1 d . . . . .
H34A H 0.340820 0.680738 0.958386 0.120 Uiso 1 1 calc R U . . .
H34B H 0.489053 0.686325 0.957404 0.120 Uiso 1 1 calc R U . . .
H34C H 0.448947 0.651053 1.006768 0.120 Uiso 1 1 calc R U . . .
C44 C 0.0803(10) 0.6941(3) 0.5109(7) 0.052(2) Uani 0.57(3) 1 d D . P A 1
H44A H 0.136286 0.674026 0.542911 0.078 Uiso 0.57(3) 1 calc R U P A 1
H44B H -0.011741 0.686473 0.488081 0.078 Uiso 0.57(3) 1 calc R U P A 1
H44C H 0.091400 0.713162 0.562604 0.078 Uiso 0.57(3) 1 calc R U P A 1
C40 C 0.5985(3) 0.53723(10) 0.4644(3) 0.0739(9) Uani 1 1 d . . . . .
H40A H 0.530536 0.555535 0.452232 0.111 Uiso 1 1 calc R U . . .
H40B H 0.556925 0.513901 0.449909 0.111 Uiso 1 1 calc R U . . .
H40C H 0.652669 0.541270 0.417694 0.111 Uiso 1 1 calc R U . . .
C49 C 0.3221(5) 0.57080(11) 0.1923(3) 0.0349(9) Uani 0.671(6) 1 d . . P B 1
H49 H 0.352368 0.582598 0.262649 0.042 Uiso 0.671(6) 1 calc R U P B 1
C53 C 0.3828(4) 0.53386(10) 0.2035(3) 0.0461(10) Uani 0.671(6) 1 d . . P B 1
H53A H 0.349954 0.519843 0.252200 0.069 Uiso 0.671(6) 1 calc R U P B 1
H53B H 0.478561 0.535772 0.230883 0.069 Uiso 0.671(6) 1 calc R U P B 1
H53C H 0.358761 0.522249 0.134568 0.069 Uiso 0.671(6) 1 calc R U P B 1
C50 C 0.3742(4) 0.59255(12) 0.1150(4) 0.0486(11) Uani 0.671(6) 1 d . . P B 1
H50A H 0.340396 0.582504 0.044198 0.073 Uiso 0.671(6) 1 calc R U P B 1
H50B H 0.470365 0.591787 0.137502 0.073 Uiso 0.671(6) 1 calc R U P B 1
H50C H 0.344847 0.617142 0.114287 0.073 Uiso 0.671(6) 1 calc R U P B 1
C48 C 0.3416(7) 0.5837(3) 0.1638(9) 0.041(2) Uani 0.329(6) 1 d . . P B 2
H48 H 0.350231 0.610015 0.166209 0.049 Uiso 0.329(6) 1 calc R U P B 2
C51 C 0.4250(8) 0.5684(3) 0.2675(6) 0.063(3) Uani 0.329(6) 1 d . . P B 2
H51A H 0.389499 0.575946 0.323981 0.094 Uiso 0.329(6) 1 calc R U P B 2
H51B H 0.515432 0.576990 0.282407 0.094 Uiso 0.329(6) 1 calc R U P B 2
H51C H 0.424102 0.542547 0.263326 0.094 Uiso 0.329(6) 1 calc R U P B 2
C52 C 0.3905(8) 0.5697(2) 0.0763(6) 0.048(2) Uani 0.329(6) 1 d . . P B 2
H52A H 0.389787 0.543725 0.077381 0.072 Uiso 0.329(6) 1 calc R U P B 2
H52B H 0.480168 0.578059 0.086053 0.072 Uiso 0.329(6) 1 calc R U P B 2
H52C H 0.333125 0.578074 0.008485 0.072 Uiso 0.329(6) 1 calc R U P B 2
H42A H 0.115(6) 0.6811(6) 0.404(5) 0.049(17) Uiso 0.43(3) 1 d D . P A 2
C43A C 0.0308(13) 0.7305(5) 0.3394(14) 0.080(6) Uani 0.43(3) 1 d D . P A 2
H43D H 0.039742 0.754823 0.365967 0.121 Uiso 0.43(3) 1 calc R U P A 2
H43E H -0.060476 0.722737 0.325362 0.121 Uiso 0.43(3) 1 calc R U P A 2
H43F H 0.055297 0.729479 0.274195 0.121 Uiso 0.43(3) 1 calc R U P A 2
C44A C 0.0679(11) 0.7094(7) 0.5184(7) 0.056(4) Uani 0.43(3) 1 d D . P A 2
H44D H 0.126761 0.695876 0.576226 0.085 Uiso 0.43(3) 1 calc R U P A 2
H44E H -0.021046 0.699653 0.501493 0.085 Uiso 0.43(3) 1 calc R U P A 2
H44F H 0.066923 0.734229 0.539502 0.085 Uiso 0.43(3) 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
O1 H1 0.8400 . ?
O1 B1 1.364(2) . ?
N5 C5 1.402(2) . ?
N5 C25 1.429(2) . ?
N5 B3 1.444(2) . ?
N1 C1 1.469(2) . ?
N1 B3 1.438(2) . ?
N1 B1 1.429(3) . ?
N2 C2 1.478(2) . ?
N2 B2 1.437(3) . ?
N2 B1 1.447(2) . ?
N6 C19 1.432(2) . ?
N6 C6 1.407(2) . ?
N6 B3 1.436(3) . ?
N3 C13 1.431(2) . ?
N3 C4 1.403(2) . ?
N3 B2 1.444(2) . ?
N4 C3 1.401(2) . ?
N4 C7 1.439(2) . ?
N4 B2 1.453(2) . ?
C13 C14 1.401(3) . ?
C13 C18 1.409(3) . ?
C14 C36 1.524(3) . ?
C14 C15 1.399(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.336(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.535(3) . ?
C19 C24 1.399(3) . ?
C19 C20 1.405(3) . ?
C6 H6 0.9500 . ?
C18 C17 1.392(3) . ?
C18 C39 1.516(3) . ?
C25 C30 1.402(2) . ?
C25 C26 1.405(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.338(3) . ?
C30 C45 1.525(3) . ?
C30 C29 1.395(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.402(3) . ?
C4 H4 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C26 C27 1.390(3) . ?
C26 C42 1.526(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C36 H36 1.0000 . ?
C36 C38 1.510(4) . ?
C36 C37 1.533(4) . ?
C24 C23 1.397(3) . ?
C24 C55 1.525(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C12 C11 1.398(3) . ?
C12 C33 1.528(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C8 C31 1.509(3) . ?
C8 C9 1.400(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.523(7) . ?
C42 C44 1.484(8) . ?
C42 H42A 1.00(2) . ?
C42 C43A 1.477(11) . ?
C42 C44A 1.574(10) . ?
C17 H17 0.9500 . ?
C45 H45 1.0000 . ?
C45 C47 1.524(3) . ?
C45 C46 1.524(3) . ?
C29 H29 0.9500 . ?
C39 H39 1.0000 . ?
C39 C41 1.507(4) . ?
C39 C40 1.567(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.375(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.526(4) . ?
C31 C54 1.532(4) . ?
C55 H55 1.0000 . ?
C55 C56 1.536(4) . ?
C55 C57 1.514(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.395(4) . ?
C21 C22 1.369(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C20 C49 1.451(5) . ?
C20 C48 1.752(9) . ?
C22 H22 0.9500 . ?
C33 H33 1.0000 . ?
C33 C35 1.493(4) . ?
C33 C34 1.535(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C53 1.527(5) . ?
C49 C50 1.545(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C51 1.516(15) . ?
C48 C52 1.508(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 H1 109.5 . . ?
C5 N5 C25 121.03(15) . . ?
C5 N5 B3 108.06(15) . . ?
C25 N5 B3 128.70(15) . . ?
B3 N1 C1 122.26(15) . . ?
B1 N1 C1 107.60(14) . . ?
B1 N1 B3 129.73(15) . . ?
B2 N2 C2 119.73(15) . . ?
B2 N2 B1 133.30(16) . . ?
B1 N2 C2 106.31(14) . . ?
C19 N6 B3 132.79(15) . . ?
C6 N6 C19 119.01(16) . . ?
C6 N6 B3 108.18(15) . . ?
C13 N3 B2 131.91(15) . . ?
C4 N3 C13 119.26(15) . . ?
C4 N3 B2 108.78(15) . . ?
C3 N4 C7 119.02(15) . . ?
C3 N4 B2 108.29(15) . . ?
C7 N4 B2 130.36(15) . . ?
C14 C13 N3 119.17(16) . . ?
C14 C13 C18 121.67(16) . . ?
C18 C13 N3 119.16(16) . . ?
C13 C14 C36 122.37(16) . . ?
C15 C14 C13 118.02(17) . . ?
C15 C14 C36 119.61(17) . . ?
N5 C5 H5 125.2 . . ?
C6 C5 N5 109.68(16) . . ?
C6 C5 H5 125.2 . . ?
N1 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
N1 C1 C2 103.79(14) . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
C24 C19 N6 119.11(17) . . ?
C24 C19 C20 121.07(19) . . ?
C20 C19 N6 119.79(19) . . ?
N6 C6 H6 125.2 . . ?
C5 C6 N6 109.53(17) . . ?
C5 C6 H6 125.2 . . ?
C13 C18 C39 122.05(17) . . ?
C17 C18 C13 117.82(18) . . ?
C17 C18 C39 120.11(18) . . ?
C30 C25 N5 120.06(17) . . ?
C30 C25 C26 121.39(18) . . ?
C26 C25 N5 118.54(16) . . ?
N4 C3 H3 125.1 . . ?
C4 C3 N4 109.82(16) . . ?
C4 C3 H3 125.1 . . ?
C25 C30 C45 121.19(18) . . ?
C29 C30 C25 118.12(18) . . ?
C29 C30 C45 120.68(18) . . ?
C12 C7 N4 118.72(18) . . ?
C12 C7 C8 121.75(18) . . ?
C8 C7 N4 119.51(18) . . ?
N3 C4 H4 125.3 . . ?
C3 C4 N3 109.36(16) . . ?
C3 C4 H4 125.3 . . ?
N2 C2 C1 105.09(14) . . ?
N2 C2 H2A 110.7 . . ?
N2 C2 H2B 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C25 C26 C42 121.10(18) . . ?
C27 C26 C25 118.37(18) . . ?
C27 C26 C42 120.39(18) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C14 C36 H36 108.7 . . ?
C14 C36 C37 111.56(19) . . ?
C38 C36 C14 111.79(18) . . ?
C38 C36 H36 108.7 . . ?
C38 C36 C37 107.4(3) . . ?
C37 C36 H36 108.7 . . ?
C19 C24 C55 122.40(18) . . ?
C23 C24 C19 118.4(2) . . ?
C23 C24 C55 119.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.81(19) . . ?
C16 C15 H15 119.6 . . ?
C7 C12 C11 118.0(2) . . ?
C7 C12 C33 121.79(19) . . ?
C11 C12 C33 120.2(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.38(18) . . ?
C17 C16 H16 119.8 . . ?
C7 C8 C31 121.99(18) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C31 120.3(2) . . ?
C26 C42 H42 105.9 . . ?
C26 C42 H42A 107(4) . . ?
C26 C42 C44A 112.0(5) . . ?
C43 C42 C26 110.8(4) . . ?
C43 C42 H42 105.9 . . ?
C44 C42 C26 115.1(4) . . ?
C44 C42 H42 105.9 . . ?
C44 C42 C43 112.5(6) . . ?
C43A C42 C26 110.3(7) . . ?
C43A C42 H42A 118(4) . . ?
C43A C42 C44A 105.6(9) . . ?
C44A C42 H42A 103(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.29(18) . . ?
C16 C17 H17 119.4 . . ?
N1 B3 N5 126.88(17) . . ?
N6 B3 N5 104.56(15) . . ?
N6 B3 N1 128.48(17) . . ?
C30 C45 H45 107.8 . . ?
C47 C45 C30 112.6(2) . . ?
C47 C45 H45 107.8 . . ?
C47 C45 C46 109.87(19) . . ?
C46 C45 C30 110.88(19) . . ?
C46 C45 H45 107.8 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.09(19) . . ?
C28 C29 H29 119.5 . . ?
C18 C39 H39 108.5 . . ?
C18 C39 C40 108.7(2) . . ?
C41 C39 C18 112.4(2) . . ?
C41 C39 H39 108.5 . . ?
C41 C39 C40 110.1(2) . . ?
C40 C39 H39 108.5 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C8 C31 H31 107.8 . . ?
C8 C31 C32 113.4(2) . . ?
C8 C31 C54 109.6(2) . . ?
C32 C31 H31 107.8 . . ?
C32 C31 C54 110.3(2) . . ?
C54 C31 H31 107.8 . . ?
C24 C55 H55 107.6 . . ?
C24 C55 C56 110.6(2) . . ?
C56 C55 H55 107.6 . . ?
C57 C55 C24 112.6(2) . . ?
C57 C55 H55 107.6 . . ?
C57 C55 C56 110.4(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
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 . . ?
C19 C20 C49 123.7(2) . . ?
C19 C20 C48 113.6(3) . . ?
C21 C20 C19 117.8(2) . . ?
C21 C20 C49 118.1(3) . . ?
C21 C20 C48 126.5(3) . . ?
N2 B2 N3 129.37(16) . . ?
N2 B2 N4 126.85(16) . . ?
N3 B2 N4 103.75(15) . . ?
O1 B1 N1 120.59(17) . . ?
O1 B1 N2 129.06(17) . . ?
N1 B1 N2 110.32(15) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C12 C33 H33 106.5 . . ?
C12 C33 C34 112.9(2) . . ?
C35 C33 C12 112.4(2) . . ?
C35 C33 H33 106.5 . . ?
C35 C33 C34 111.6(3) . . ?
C34 C33 H33 106.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C54 H54A 109.5 . . ?
C31 C54 H54B 109.5 . . ?
C31 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C49 H49 107.9 . . ?
C20 C49 C53 116.1(4) . . ?
C20 C49 C50 107.8(3) . . ?
C53 C49 H49 107.9 . . ?
C53 C49 C50 108.9(3) . . ?
C50 C49 H49 107.9 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C20 C48 H48 109.0 . . ?
C51 C48 C20 105.1(8) . . ?
C51 C48 H48 109.0 . . ?
C52 C48 C20 115.5(6) . . ?
C52 C48 H48 109.0 . . ?
C52 C48 C51 109.1(7) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42 C44A H44D 109.5 . . ?
C42 C44A H44E 109.5 . . ?
C42 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
N5 C5 C6 N6 0.0(2) . . . . ?
N5 C25 C30 C45 1.1(3) . . . . ?
N5 C25 C30 C29 -179.95(17) . . . . ?
N5 C25 C26 C27 178.70(17) . . . . ?
N5 C25 C26 C42 -5.5(3) . . . . ?
N1 C1 C2 N2 -26.28(19) . . . . ?
N6 C19 C24 C23 172.37(19) . . . . ?
N6 C19 C24 C55 -10.2(3) . . . . ?
N6 C19 C20 C21 -174.1(2) . . . . ?
N6 C19 C20 C49 13.5(4) . . . . ?
N6 C19 C20 C48 -9.3(5) . . . . ?
N3 C13 C14 C36 -0.2(3) . . . . ?
N3 C13 C14 C15 179.90(16) . . . . ?
N3 C13 C18 C17 179.92(17) . . . . ?
N3 C13 C18 C39 1.0(3) . . . . ?
N4 C3 C4 N3 -0.1(3) . . . . ?
N4 C7 C12 C11 -179.72(18) . . . . ?
N4 C7 C12 C33 -0.9(3) . . . . ?
N4 C7 C8 C31 2.0(3) . . . . ?
N4 C7 C8 C9 178.91(18) . . . . ?
C13 N3 C4 C3 177.55(17) . . . . ?
C13 N3 B2 N2 4.7(3) . . . . ?
C13 N3 B2 N4 -177.08(18) . . . . ?
C13 C14 C36 C38 120.4(2) . . . . ?
C13 C14 C36 C37 -119.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C13 C18 C17 C16 -0.1(3) . . . . ?
C13 C18 C39 C41 -126.2(3) . . . . ?
C13 C18 C39 C40 111.6(2) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C13 C18 C39 -178.89(19) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C5 N5 C25 C30 -83.7(2) . . . . ?
C5 N5 C25 C26 95.5(2) . . . . ?
C5 N5 B3 N1 -177.05(17) . . . . ?
C5 N5 B3 N6 -0.05(19) . . . . ?
C1 N1 B3 N5 145.91(18) . . . . ?
C1 N1 B3 N6 -30.4(3) . . . . ?
C1 N1 B1 O1 166.60(18) . . . . ?
C1 N1 B1 N2 -11.5(2) . . . . ?
C19 N6 C6 C5 -178.56(17) . . . . ?
C19 N6 B3 N5 178.27(18) . . . . ?
C19 N6 B3 N1 -4.8(3) . . . . ?
C19 C24 C23 C22 2.9(3) . . . . ?
C19 C24 C55 C56 -124.2(2) . . . . ?
C19 C24 C55 C57 111.7(2) . . . . ?
C19 C20 C49 C53 155.6(3) . . . . ?
C19 C20 C49 C50 -82.0(4) . . . . ?
C19 C20 C48 C51 104.1(6) . . . . ?
C19 C20 C48 C52 -135.6(7) . . . . ?
C6 N6 C19 C24 -76.0(2) . . . . ?
C6 N6 C19 C20 102.1(2) . . . . ?
C6 N6 B3 N5 0.08(19) . . . . ?
C6 N6 B3 N1 177.01(18) . . . . ?
C18 C13 C14 C36 179.68(18) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C25 N5 C5 C6 -164.52(17) . . . . ?
C25 N5 B3 N1 -14.1(3) . . . . ?
C25 N5 B3 N6 162.92(16) . . . . ?
C25 C30 C45 C47 -135.6(2) . . . . ?
C25 C30 C45 C46 100.8(2) . . . . ?
C25 C30 C29 C28 0.9(3) . . . . ?
C25 C26 C27 C28 1.7(3) . . . . ?
C25 C26 C42 C43 -100.8(8) . . . . ?
C25 C26 C42 C44 130.1(6) . . . . ?
C25 C26 C42 C43A -87.8(10) . . . . ?
C25 C26 C42 C44A 154.8(11) . . . . ?
C3 N4 C7 C12 85.1(2) . . . . ?
C3 N4 C7 C8 -93.0(2) . . . . ?
C3 N4 B2 N2 178.25(19) . . . . ?
C3 N4 B2 N3 0.0(2) . . . . ?
C30 C25 C26 C27 -2.1(3) . . . . ?
C30 C25 C26 C42 173.67(18) . . . . ?
C7 N4 C3 C4 -164.38(19) . . . . ?
C7 N4 B2 N2 -19.7(3) . . . . ?
C7 N4 B2 N3 162.06(19) . . . . ?
C7 C12 C11 C10 1.4(3) . . . . ?
C7 C12 C33 C35 106.0(3) . . . . ?
C7 C12 C33 C34 -126.7(3) . . . . ?
C7 C8 C31 C32 -139.5(2) . . . . ?
C7 C8 C31 C54 96.7(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C4 N3 C13 C14 -80.3(2) . . . . ?
C4 N3 C13 C18 99.8(2) . . . . ?
C4 N3 B2 N2 -178.24(19) . . . . ?
C4 N3 B2 N4 0.0(2) . . . . ?
C2 N2 B2 N3 164.63(19) . . . . ?
C2 N2 B2 N4 -13.2(3) . . . . ?
C2 N2 B1 O1 176.4(2) . . . . ?
C2 N2 B1 N1 -5.8(2) . . . . ?
C26 C25 C30 C45 -178.01(18) . . . . ?
C26 C25 C30 C29 0.9(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C26 C42 C43 74.9(8) . . . . ?
C27 C26 C42 C44 -54.1(7) . . . . ?
C27 C26 C42 C43A 87.9(10) . . . . ?
C27 C26 C42 C44A -29.5(11) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C36 C14 C15 C16 -179.44(19) . . . . ?
C24 C19 C20 C21 4.0(3) . . . . ?
C24 C19 C20 C49 -168.4(3) . . . . ?
C24 C19 C20 C48 168.8(5) . . . . ?
C24 C23 C22 C21 1.5(4) . . . . ?
C15 C14 C36 C38 -59.7(3) . . . . ?
C15 C14 C36 C37 60.6(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C12 C7 C8 C31 -176.1(2) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
C8 C7 C12 C33 177.2(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C42 C26 C27 C28 -174.17(19) . . . . ?
C17 C18 C39 C41 54.9(3) . . . . ?
C17 C18 C39 C40 -67.3(3) . . . . ?
B3 N5 C5 C6 0.0(2) . . . . ?
B3 N5 C25 C30 115.3(2) . . . . ?
B3 N5 C25 C26 -65.5(2) . . . . ?
B3 N1 C1 C2 -163.60(16) . . . . ?
B3 N1 B1 O1 -6.0(3) . . . . ?
B3 N1 B1 N2 175.89(17) . . . . ?
B3 N6 C19 C24 106.0(2) . . . . ?
B3 N6 C19 C20 -75.9(3) . . . . ?
B3 N6 C6 C5 -0.1(2) . . . . ?
C45 C30 C29 C28 179.77(19) . . . . ?
C29 C30 C45 C47 45.5(3) . . . . ?
C29 C30 C45 C46 -78.0(3) . . . . ?
C39 C18 C17 C16 178.9(2) . . . . ?
C23 C24 C55 C56 53.2(3) . . . . ?
C23 C24 C55 C57 -70.9(3) . . . . ?
C31 C8 C9 C10 177.2(2) . . . . ?
C55 C24 C23 C22 -174.6(2) . . . . ?
C9 C8 C31 C32 43.6(3) . . . . ?
C9 C8 C31 C54 -80.2(3) . . . . ?
C11 C12 C33 C35 -75.2(3) . . . . ?
C11 C12 C33 C34 52.1(3) . . . . ?
C21 C20 C49 C53 -16.8(5) . . . . ?
C21 C20 C49 C50 105.6(4) . . . . ?
C21 C20 C48 C51 -92.6(6) . . . . ?
C21 C20 C48 C52 27.7(12) . . . . ?
C20 C19 C24 C23 -5.7(3) . . . . ?
C20 C19 C24 C55 171.7(2) . . . . ?
C20 C21 C22 C23 -3.4(4) . . . . ?
B2 N2 C2 C1 -168.27(16) . . . . ?
B2 N2 B1 O1 6.0(3) . . . . ?
B2 N2 B1 N1 -176.14(18) . . . . ?
B2 N3 C13 C14 96.5(2) . . . . ?
B2 N3 C13 C18 -83.4(2) . . . . ?
B2 N3 C4 C3 0.1(2) . . . . ?
B2 N4 C3 C4 0.1(2) . . . . ?
B2 N4 C7 C12 -75.4(3) . . . . ?
B2 N4 C7 C8 106.5(2) . . . . ?
B1 N1 C1 C2 23.11(19) . . . . ?
B1 N1 B3 N5 -42.4(3) . . . . ?
B1 N1 B3 N6 141.3(2) . . . . ?
B1 N2 C2 C1 19.8(2) . . . . ?
B1 N2 B2 N3 -26.0(3) . . . . ?
B1 N2 B2 N4 156.2(2) . . . . ?
C22 C21 C20 C19 0.6(4) . . . . ?
C22 C21 C20 C49 173.5(3) . . . . ?
C22 C21 C20 C48 -162.0(6) . . . . ?
C33 C12 C11 C10 -177.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT097_exp_2972_auto       
;
PROBLEM: Large Reported Max. (Positive) Residual Density 0.97 eA-3
RESPONSE: This is likely due to minor disorder of the isopropyl group
incorporating C36-C38, which was not modelled.
;
_vrf_PLAT420_exp_2972_auto       
;
PROBLEM: D-H Bond Without Acceptor O1 --H1 . Please Check
RESPONSE: This is due to the bulk of the boryloxy ligand, which prevents the 
formation of a hydrogen bond involving the OH group.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cj1637
_database_code_depnum_ccdc_archive 'CCDC 2309838'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H76 B3 Br N6'
_chemical_formula_weight         921.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.321(3)
_cell_length_b                   20.663(4)
_cell_length_c                   19.283(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.62(3)
_cell_angle_gamma                90
_cell_volume                     5216.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10214
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65586
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10214
_reflns_number_gt                9411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1508P)²+7.0816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10214
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.2318
_refine_ls_wR_factor_gt          0.2287
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.24795(3) 0.73549(2) 0.40185(2) 0.04279(17) Uani 1 1 d . . . . .
N1 N 0.19866(19) 0.78251(13) 0.53529(14) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.2195(3) 0.76487(16) 0.61154(19) 0.0325(7) Uani 1 1 d . . . . .
H1A H 0.166861 0.734797 0.622792 0.039 Uiso 1 1 calc R U . . .
H1B H 0.221486 0.803841 0.641636 0.039 Uiso 1 1 calc R U . . .
B1 B 0.2609(3) 0.74164(16) 0.50247(19) 0.0266(7) Uani 1 1 d . . . . .
N2 N 0.33158(19) 0.70585(13) 0.55120(14) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.3243(2) 0.73203(17) 0.62172(19) 0.0340(7) Uani 1 1 d . . . . .
H2A H 0.379567 0.763695 0.637620 0.041 Uiso 1 1 calc R U . . .
H2B H 0.329107 0.696812 0.656981 0.041 Uiso 1 1 calc R U . . .
B2 B 0.1171(2) 0.82734(17) 0.50811(19) 0.0282(7) Uani 1 1 d . . . . .
N3 N 0.0153(2) 0.82557(13) 0.52268(16) 0.0328(6) Uani 1 1 d . . . . .
C3 C -0.0393(2) 0.87806(17) 0.4889(2) 0.0386(8) Uani 1 1 d . . . . .
H3 H -0.108444 0.888130 0.490427 0.046 Uiso 1 1 calc R U . . .
B3 B 0.4151(2) 0.66364(16) 0.54203(18) 0.0277(7) Uani 1 1 d . . . . .
N4 N 0.11888(18) 0.88316(12) 0.46389(14) 0.0287(5) Uani 1 1 d . . . . .
C4 C 0.0214(2) 0.91190(16) 0.4541(2) 0.0360(7) Uani 1 1 d . . . . .
H4 H 0.001599 0.949644 0.426839 0.043 Uiso 1 1 calc R U . . .
N5 N 0.41436(19) 0.60844(13) 0.49599(14) 0.0299(5) Uani 1 1 d . . . . .
C5 C -0.0347(2) 0.77717(15) 0.55742(19) 0.0307(7) Uani 1 1 d . . . . .
N6 N 0.51870(19) 0.66819(12) 0.57915(14) 0.0282(5) Uani 1 1 d . . . . .
C6 C -0.0538(2) 0.78986(16) 0.62501(19) 0.0332(7) Uani 1 1 d . . . . .
C7 C -0.1085(3) 0.74375(18) 0.6562(2) 0.0363(7) Uani 1 1 d . . . . .
H7 H -0.124258 0.751718 0.701516 0.044 Uiso 1 1 calc R U . . .
C8 C -0.1398(2) 0.68644(17) 0.62117(19) 0.0368(7) Uani 1 1 d . . . . .
H8 H -0.175529 0.655046 0.643184 0.044 Uiso 1 1 calc R U . . .
C9 C -0.1195(2) 0.67470(16) 0.55499(19) 0.0358(7) Uani 1 1 d . . . . .
H9 H -0.141586 0.635178 0.531942 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0667(2) 0.72001(16) 0.52059(19) 0.0322(7) Uani 1 1 d . . . . .
C11 C -0.0184(3) 0.85225(18) 0.6644(2) 0.0420(8) Uani 1 1 d . . . . .
H11 H 0.026741 0.875571 0.636589 0.050 Uiso 1 1 calc R U . . .
C12 C -0.1092(3) 0.8967(2) 0.6690(3) 0.0671(14) Uani 1 1 d . . . . .
H12A H -0.144105 0.908161 0.621366 0.101 Uiso 1 1 calc R U . . .
H12B H -0.084489 0.936066 0.694951 0.101 Uiso 1 1 calc R U . . .
H12C H -0.156884 0.874116 0.693776 0.101 Uiso 1 1 calc R U . . .
C13 C 0.0442(3) 0.8390(2) 0.7377(2) 0.0528(10) Uani 1 1 d . . . . .
H13A H 0.002021 0.815765 0.766087 0.079 Uiso 1 1 calc R U . . .
H13B H 0.067064 0.880070 0.760619 0.079 Uiso 1 1 calc R U . . .
H13C H 0.103829 0.812532 0.733256 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0502(3) 0.70774(18) 0.4458(2) 0.0389(8) Uani 1 1 d . . . . .
H14 H -0.004463 0.742783 0.433798 0.047 Uiso 1 1 calc R U . . .
C15 C -0.1510(3) 0.7127(3) 0.3936(2) 0.0582(11) Uani 1 1 d . . . . .
H15A H -0.199821 0.681500 0.406542 0.087 Uiso 1 1 calc R U . . .
H15B H -0.139367 0.703085 0.345919 0.087 Uiso 1 1 calc R U . . .
H15C H -0.178457 0.756553 0.394797 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0033(4) 0.6431(2) 0.4390(3) 0.0567(11) Uani 1 1 d . . . . .
H16A H 0.069118 0.642379 0.471577 0.085 Uiso 1 1 calc R U . . .
H16B H 0.014700 0.637884 0.390489 0.085 Uiso 1 1 calc R U . . .
H16C H -0.039568 0.607595 0.450485 0.085 Uiso 1 1 calc R U . . .
C17 C 0.1973(2) 0.91412(14) 0.43418(17) 0.0280(6) Uani 1 1 d . . . . .
C18 C 0.1909(2) 0.91386(15) 0.36101(18) 0.0313(6) Uani 1 1 d . . . . .
C19 C 0.2634(3) 0.94959(17) 0.33285(18) 0.0348(7) Uani 1 1 d . . . . .
H19 H 0.259806 0.950712 0.283208 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3398(2) 0.98319(16) 0.3763(2) 0.0363(7) Uani 1 1 d . . . . .
H20 H 0.388259 1.007218 0.356356 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3462(2) 0.98204(15) 0.44856(18) 0.0328(7) Uani 1 1 d . . . . .
H21 H 0.399704 1.005139 0.477660 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2759(2) 0.94767(14) 0.47997(17) 0.0282(6) Uani 1 1 d . . . . .
C23 C 0.1082(3) 0.87678(17) 0.31144(19) 0.0377(7) Uani 1 1 d . . . . .
H23 H 0.075087 0.846237 0.340609 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1508(4) 0.83701(19) 0.2569(2) 0.0499(10) Uani 1 1 d . . . . .
H24A H 0.175791 0.866146 0.223758 0.075 Uiso 1 1 calc R U . . .
H24B H 0.096830 0.809300 0.231103 0.075 Uiso 1 1 calc R U . . .
H24C H 0.207202 0.810012 0.280811 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0251(3) 0.9227(2) 0.2731(2) 0.0514(10) Uani 1 1 d . . . . .
H25A H -0.004050 0.947450 0.307939 0.077 Uiso 1 1 calc R U . . .
H25B H -0.028879 0.897294 0.243828 0.077 Uiso 1 1 calc R U . . .
H25C H 0.055270 0.952448 0.243128 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2832(2) 0.94617(16) 0.55941(17) 0.0312(6) Uani 1 1 d . . . . .
H26 H 0.271128 0.900394 0.572613 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2009(3) 0.9876(2) 0.5838(2) 0.0446(9) Uani 1 1 d . . . . .
H27A H 0.210569 1.033021 0.572091 0.067 Uiso 1 1 calc R U . . .
H27B H 0.206267 0.983111 0.634937 0.067 Uiso 1 1 calc R U . . .
H27C H 0.133275 0.973062 0.559949 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3877(3) 0.96594(19) 0.60088(19) 0.0398(8) Uani 1 1 d . . . . .
H28A H 0.440819 0.939414 0.585823 0.060 Uiso 1 1 calc R U . . .
H28B H 0.389283 0.959406 0.651401 0.060 Uiso 1 1 calc R U . . .
H28C H 0.400156 1.011680 0.591995 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5150(2) 0.58396(16) 0.50611(18) 0.0336(7) Uani 1 1 d . . . . .
H29 H 0.536149 0.547965 0.481715 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5760(2) 0.61859(16) 0.55472(17) 0.0320(7) Uani 1 1 d . . . . .
H30 H 0.646856 0.611086 0.570472 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5658(2) 0.71920(15) 0.62468(17) 0.0283(6) Uani 1 1 d . . . . .
C32 C 0.5870(2) 0.77795(16) 0.59410(18) 0.0311(6) Uani 1 1 d . . . . .
C33 C 0.6254(3) 0.82865(17) 0.6395(2) 0.0383(7) Uani 1 1 d . . . . .
H33 H 0.638427 0.869461 0.620306 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6448(3) 0.82030(19) 0.7120(2) 0.0414(8) Uani 1 1 d . . . . .
H34 H 0.670436 0.855340 0.741941 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6269(3) 0.76113(19) 0.7408(2) 0.0404(8) Uani 1 1 d . . . . .
H35 H 0.641756 0.755563 0.790550 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5873(2) 0.70939(18) 0.69765(18) 0.0348(7) Uani 1 1 d . . . . .
C37 C 0.5711(3) 0.78794(17) 0.51493(19) 0.0356(7) Uani 1 1 d . . . . .
H37 H 0.547867 0.746016 0.491430 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4890(3) 0.83918(18) 0.4900(2) 0.0393(8) Uani 1 1 d . . . . .
H38A H 0.427723 0.829380 0.509407 0.059 Uiso 1 1 calc R U . . .
H38B H 0.471899 0.838910 0.438327 0.059 Uiso 1 1 calc R U . . .
H38C H 0.514945 0.881988 0.506280 0.059 Uiso 1 1 calc R U . . .
C39 C 0.6713(3) 0.8075(2) 0.4922(2) 0.0538(11) Uani 1 1 d . . . . .
H39A H 0.690830 0.851097 0.509823 0.081 Uiso 1 1 calc R U . . .
H39B H 0.661922 0.807222 0.440629 0.081 Uiso 1 1 calc R U . . .
H39C H 0.725161 0.776799 0.511779 0.081 Uiso 1 1 calc R U . . .
C40 C 0.5704(3) 0.6446(2) 0.7312(2) 0.0470(9) Uani 1 1 d . . . . .
H40 H 0.536136 0.614947 0.693011 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5017(3) 0.6504(3) 0.7861(2) 0.0626(13) Uani 1 1 d . . . . .
H41A H 0.535188 0.677745 0.825188 0.094 Uiso 1 1 calc R U . . .
H41B H 0.489504 0.607331 0.804127 0.094 Uiso 1 1 calc R U . . .
H41C H 0.436457 0.669958 0.764405 0.094 Uiso 1 1 calc R U . . .
C42 C 0.6732(4) 0.6144(2) 0.7643(2) 0.0558(10) Uani 1 1 d . . . . .
H42A H 0.714821 0.608369 0.727797 0.084 Uiso 1 1 calc R U . . .
H42B H 0.661591 0.572415 0.785026 0.084 Uiso 1 1 calc R U . . .
H42C H 0.709023 0.643179 0.801091 0.084 Uiso 1 1 calc R U . . .
C43 C 0.3316(2) 0.57433(15) 0.45245(18) 0.0340(7) Uani 1 1 d . . . . .
C44 C 0.2596(3) 0.54278(17) 0.4851(2) 0.0385(8) Uani 1 1 d . . . . .
C45 C 0.1782(3) 0.51098(18) 0.4416(2) 0.0454(9) Uani 1 1 d . . . . .
H45 H 0.126916 0.490794 0.462319 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1713(3) 0.50849(18) 0.3699(2) 0.0483(10) Uani 1 1 d . . . . .
H46 H 0.115546 0.486799 0.341476 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2452(3) 0.53743(19) 0.3389(2) 0.0461(9) Uani 1 1 d . . . . .
H47 H 0.241007 0.534283 0.289307 0.055 Uiso 1 1 calc R U . . .
C48 C 0.3264(3) 0.57141(17) 0.37947(19) 0.0381(7) Uani 1 1 d . . . . .
C49 C 0.2671(3) 0.5387(2) 0.5647(2) 0.0521(10) Uani 1 1 d . . . . .
H49 H 0.332907 0.559008 0.587780 0.063 Uiso 1 1 calc R U . . .
C50 C 0.2669(4) 0.4669(2) 0.5899(3) 0.0603(11) Uani 1 1 d . . . . .
H50A H 0.203299 0.445882 0.567241 0.091 Uiso 1 1 calc R U . . .
H50B H 0.272113 0.465726 0.641215 0.091 Uiso 1 1 calc R U . . .
H50C H 0.325192 0.443995 0.576935 0.091 Uiso 1 1 calc R U . . .
C51 C 0.1810(5) 0.5731(3) 0.5905(3) 0.0720(14) Uani 1 1 d . . . . .
H51A H 0.177121 0.617925 0.573632 0.108 Uiso 1 1 calc R U . . .
H51B H 0.193534 0.572712 0.642176 0.108 Uiso 1 1 calc R U . . .
H51C H 0.116383 0.550984 0.572338 0.108 Uiso 1 1 calc R U . . .
C52 C 0.4071(3) 0.6007(2) 0.3425(2) 0.0442(8) Uani 1 1 d . . . . .
H52 H 0.452087 0.629359 0.376724 0.053 Uiso 1 1 calc R U . . .
C53 C 0.4731(4) 0.5466(2) 0.3196(2) 0.0552(10) Uani 1 1 d . . . . .
H53A H 0.502291 0.520330 0.360698 0.083 Uiso 1 1 calc R U . . .
H53B H 0.528306 0.565752 0.299152 0.083 Uiso 1 1 calc R U . . .
H53C H 0.430712 0.519175 0.284321 0.083 Uiso 1 1 calc R U . . .
C54 C 0.3620(4) 0.6411(2) 0.2771(2) 0.0544(10) Uani 1 1 d . . . . .
H54A H 0.322762 0.612811 0.241185 0.082 Uiso 1 1 calc R U . . .
H54B H 0.417496 0.661542 0.258099 0.082 Uiso 1 1 calc R U . . .
H54C H 0.316991 0.674528 0.290435 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 1.920(4) . ?
N1 B1 1.412(4) . ?
N1 B2 1.450(4) . ?
N1 C1 1.491(4) . ?
C1 C2 1.533(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 N2 1.411(4) . ?
N2 B3 1.450(4) . ?
N2 C2 1.483(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 N3 1.436(4) . ?
B2 N4 1.437(4) . ?
N3 C3 1.398(4) . ?
N3 C5 1.434(4) . ?
C3 C4 1.339(5) . ?
C3 H3 0.9500 . ?
B3 N6 1.436(4) . ?
B3 N5 1.444(4) . ?
N4 C4 1.409(4) . ?
N4 C17 1.431(4) . ?
C4 H4 0.9500 . ?
N5 C29 1.413(4) . ?
N5 C43 1.440(4) . ?
C5 C6 1.398(5) . ?
C5 C10 1.404(5) . ?
N6 C30 1.409(4) . ?
N6 C31 1.440(4) . ?
C6 C7 1.401(5) . ?
C6 C11 1.526(5) . ?
C7 C8 1.389(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(5) . ?
C9 H9 0.9500 . ?
C10 C14 1.521(5) . ?
C11 C13 1.528(6) . ?
C11 C12 1.533(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.525(6) . ?
C14 C16 1.531(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(5) . ?
C17 C22 1.420(4) . ?
C18 C19 1.402(5) . ?
C18 C23 1.525(4) . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.517(5) . ?
C23 C24 1.524(5) . ?
C23 C25 1.539(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.529(4) . ?
C26 C27 1.531(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.330(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.398(5) . ?
C31 C32 1.401(5) . ?
C32 C33 1.401(5) . ?
C32 C37 1.516(5) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(5) . ?
C35 H35 0.9500 . ?
C36 C40 1.522(5) . ?
C37 C39 1.533(5) . ?
C37 C38 1.535(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.527(6) . ?
C40 C42 1.533(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.397(5) . ?
C43 C44 1.402(5) . ?
C44 C45 1.406(5) . ?
C44 C49 1.522(6) . ?
C45 C46 1.369(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(5) . ?
C47 H47 0.9500 . ?
C48 C52 1.520(6) . ?
C49 C51 1.509(7) . ?
C49 C50 1.560(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.536(6) . ?
C52 C54 1.538(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 B2 133.0(3) . . ?
B1 N1 C1 106.1(2) . . ?
B2 N1 C1 120.2(3) . . ?
N1 C1 C2 103.5(3) . . ?
N1 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
N1 C1 H1B 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
N2 B1 N1 113.0(3) . . ?
N2 B1 Br1 124.2(2) . . ?
N1 B1 Br1 122.8(2) . . ?
B1 N2 B3 131.9(3) . . ?
B1 N2 C2 105.7(2) . . ?
B3 N2 C2 120.8(3) . . ?
N2 C2 C1 104.8(3) . . ?
N2 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
N2 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N3 B2 N4 104.8(3) . . ?
N3 B2 N1 125.8(3) . . ?
N4 B2 N1 129.4(3) . . ?
C3 N3 C5 120.8(3) . . ?
C3 N3 B2 108.5(3) . . ?
C5 N3 B2 130.2(3) . . ?
C4 C3 N3 109.2(3) . . ?
C4 C3 H3 125.4 . . ?
N3 C3 H3 125.4 . . ?
N6 B3 N5 104.8(3) . . ?
N6 B3 N2 126.0(3) . . ?
N5 B3 N2 129.2(3) . . ?
C4 N4 C17 118.7(3) . . ?
C4 N4 B2 107.6(3) . . ?
C17 N4 B2 133.6(3) . . ?
C3 C4 N4 109.8(3) . . ?
C3 C4 H4 125.1 . . ?
N4 C4 H4 125.1 . . ?
C29 N5 C43 120.7(3) . . ?
C29 N5 B3 107.4(3) . . ?
C43 N5 B3 131.5(3) . . ?
C6 C5 C10 122.6(3) . . ?
C6 C5 N3 119.0(3) . . ?
C10 C5 N3 118.3(3) . . ?
C30 N6 B3 108.4(3) . . ?
C30 N6 C31 122.3(2) . . ?
B3 N6 C31 128.5(3) . . ?
C5 C6 C7 118.1(3) . . ?
C5 C6 C11 122.0(3) . . ?
C7 C6 C11 119.9(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 116.9(3) . . ?
C5 C10 C14 122.5(3) . . ?
C9 C10 C14 120.6(3) . . ?
C6 C11 C13 112.0(3) . . ?
C6 C11 C12 111.1(3) . . ?
C13 C11 C12 110.8(4) . . ?
C6 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 110.5(3) . . ?
C10 C14 C16 112.2(3) . . ?
C15 C14 C16 111.6(4) . . ?
C10 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.0(3) . . ?
C18 C17 N4 119.3(3) . . ?
C22 C17 N4 118.6(3) . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 C23 122.5(3) . . ?
C19 C18 C23 119.4(3) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 117.0(3) . . ?
C21 C22 C26 121.6(3) . . ?
C17 C22 C26 121.3(3) . . ?
C24 C23 C18 112.6(3) . . ?
C24 C23 C25 109.1(3) . . ?
C18 C23 C25 111.3(3) . . ?
C24 C23 H23 107.9 . . ?
C18 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 113.9(3) . . ?
C22 C26 C27 112.5(3) . . ?
C28 C26 C27 109.0(3) . . ?
C22 C26 H26 107.0 . . ?
C28 C26 H26 107.0 . . ?
C27 C26 H26 107.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N5 110.2(3) . . ?
C30 C29 H29 124.9 . . ?
N5 C29 H29 124.9 . . ?
C29 C30 N6 109.2(3) . . ?
C29 C30 H30 125.4 . . ?
N6 C30 H30 125.4 . . ?
C36 C31 C32 122.0(3) . . ?
C36 C31 N6 119.5(3) . . ?
C32 C31 N6 118.5(3) . . ?
C33 C32 C31 117.6(3) . . ?
C33 C32 C37 119.7(3) . . ?
C31 C32 C37 122.7(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C40 119.3(3) . . ?
C31 C36 C40 122.4(3) . . ?
C32 C37 C39 110.8(3) . . ?
C32 C37 C38 111.6(3) . . ?
C39 C37 C38 109.6(3) . . ?
C32 C37 H37 108.2 . . ?
C39 C37 H37 108.2 . . ?
C38 C37 H37 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 112.3(4) . . ?
C36 C40 C42 110.1(3) . . ?
C41 C40 C42 110.3(3) . . ?
C36 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C42 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 121.4(3) . . ?
C48 C43 N5 119.9(3) . . ?
C44 C43 N5 118.6(3) . . ?
C43 C44 C45 117.7(4) . . ?
C43 C44 C49 123.8(3) . . ?
C45 C44 C49 118.4(3) . . ?
C46 C45 C44 121.5(4) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 121.0(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 118.3(4) . . ?
C43 C48 C52 123.1(3) . . ?
C47 C48 C52 118.5(3) . . ?
C51 C49 C44 113.2(4) . . ?
C51 C49 C50 107.5(4) . . ?
C44 C49 C50 111.3(4) . . ?
C51 C49 H49 108.2 . . ?
C44 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 109.7(3) . . ?
C48 C52 C54 113.4(3) . . ?
C53 C52 C54 108.5(3) . . ?
C48 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
C54 C52 H52 108.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
B1 N1 C1 C2 21.5(3) . . . . ?
B2 N1 C1 C2 -166.1(3) . . . . ?
B2 N1 B1 N2 -180.0(3) . . . . ?
C1 N1 B1 N2 -9.1(4) . . . . ?
B2 N1 B1 Br1 -0.7(5) . . . . ?
C1 N1 B1 Br1 170.2(2) . . . . ?
N1 B1 N2 B3 -173.2(3) . . . . ?
Br1 B1 N2 B3 7.5(5) . . . . ?
N1 B1 N2 C2 -8.1(4) . . . . ?
Br1 B1 N2 C2 172.7(2) . . . . ?
B1 N2 C2 C1 21.2(3) . . . . ?
B3 N2 C2 C1 -171.6(3) . . . . ?
N1 C1 C2 N2 -26.2(3) . . . . ?
B1 N1 B2 N3 123.5(4) . . . . ?
C1 N1 B2 N3 -46.4(5) . . . . ?
B1 N1 B2 N4 -58.7(5) . . . . ?
C1 N1 B2 N4 131.4(4) . . . . ?
N4 B2 N3 C3 -0.4(4) . . . . ?
N1 B2 N3 C3 177.9(3) . . . . ?
N4 B2 N3 C5 172.3(3) . . . . ?
N1 B2 N3 C5 -9.4(6) . . . . ?
C5 N3 C3 C4 -173.0(3) . . . . ?
B2 N3 C3 C4 0.4(4) . . . . ?
B1 N2 B3 N6 127.6(4) . . . . ?
C2 N2 B3 N6 -35.8(5) . . . . ?
B1 N2 B3 N5 -53.3(5) . . . . ?
C2 N2 B3 N5 143.3(3) . . . . ?
N3 B2 N4 C4 0.1(4) . . . . ?
N1 B2 N4 C4 -178.0(3) . . . . ?
N3 B2 N4 C17 176.0(3) . . . . ?
N1 B2 N4 C17 -2.1(6) . . . . ?
N3 C3 C4 N4 -0.3(4) . . . . ?
C17 N4 C4 C3 -176.5(3) . . . . ?
B2 N4 C4 C3 0.1(4) . . . . ?
N6 B3 N5 C29 -1.2(3) . . . . ?
N2 B3 N5 C29 179.5(3) . . . . ?
N6 B3 N5 C43 171.0(3) . . . . ?
N2 B3 N5 C43 -8.2(6) . . . . ?
C3 N3 C5 C6 -80.2(4) . . . . ?
B2 N3 C5 C6 107.9(4) . . . . ?
C3 N3 C5 C10 96.9(4) . . . . ?
B2 N3 C5 C10 -75.0(5) . . . . ?
N5 B3 N6 C30 1.1(3) . . . . ?
N2 B3 N6 C30 -179.7(3) . . . . ?
N5 B3 N6 C31 170.9(3) . . . . ?
N2 B3 N6 C31 -9.8(5) . . . . ?
C10 C5 C6 C7 -1.0(5) . . . . ?
N3 C5 C6 C7 175.9(3) . . . . ?
C10 C5 C6 C11 180.0(3) . . . . ?
N3 C5 C6 C11 -3.1(5) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C11 C6 C7 C8 -179.1(3) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C6 C5 C10 C9 -0.3(5) . . . . ?
N3 C5 C10 C9 -177.3(3) . . . . ?
C6 C5 C10 C14 177.1(3) . . . . ?
N3 C5 C10 C14 0.1(5) . . . . ?
C8 C9 C10 C5 0.8(5) . . . . ?
C8 C9 C10 C14 -176.6(3) . . . . ?
C5 C6 C11 C13 -126.5(4) . . . . ?
C7 C6 C11 C13 54.5(4) . . . . ?
C5 C6 C11 C12 109.0(4) . . . . ?
C7 C6 C11 C12 -70.0(5) . . . . ?
C5 C10 C14 C15 -107.5(4) . . . . ?
C9 C10 C14 C15 69.8(4) . . . . ?
C5 C10 C14 C16 127.2(4) . . . . ?
C9 C10 C14 C16 -55.5(4) . . . . ?
C4 N4 C17 C18 -70.8(4) . . . . ?
B2 N4 C17 C18 113.7(4) . . . . ?
C4 N4 C17 C22 105.4(3) . . . . ?
B2 N4 C17 C22 -70.2(4) . . . . ?
C22 C17 C18 C19 -1.8(4) . . . . ?
N4 C17 C18 C19 174.2(3) . . . . ?
C22 C17 C18 C23 178.6(3) . . . . ?
N4 C17 C18 C23 -5.4(4) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C23 C18 C19 C20 -179.4(3) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C20 C21 C22 C26 179.8(3) . . . . ?
C18 C17 C22 C21 1.4(4) . . . . ?
N4 C17 C22 C21 -174.6(3) . . . . ?
C18 C17 C22 C26 -178.5(3) . . . . ?
N4 C17 C22 C26 5.4(4) . . . . ?
C17 C18 C23 C24 -133.0(3) . . . . ?
C19 C18 C23 C24 47.5(4) . . . . ?
C17 C18 C23 C25 104.1(4) . . . . ?
C19 C18 C23 C25 -75.4(4) . . . . ?
C21 C22 C26 C28 -18.1(4) . . . . ?
C17 C22 C26 C28 161.8(3) . . . . ?
C21 C22 C26 C27 106.5(3) . . . . ?
C17 C22 C26 C27 -73.6(4) . . . . ?
C43 N5 C29 C30 -172.2(3) . . . . ?
B3 N5 C29 C30 1.0(4) . . . . ?
N5 C29 C30 N6 -0.3(4) . . . . ?
B3 N6 C30 C29 -0.5(4) . . . . ?
C31 N6 C30 C29 -171.1(3) . . . . ?
C30 N6 C31 C36 -85.7(4) . . . . ?
B3 N6 C31 C36 105.7(4) . . . . ?
C30 N6 C31 C32 95.5(4) . . . . ?
B3 N6 C31 C32 -73.1(4) . . . . ?
C36 C31 C32 C33 -3.7(5) . . . . ?
N6 C31 C32 C33 175.1(3) . . . . ?
C36 C31 C32 C37 175.6(3) . . . . ?
N6 C31 C32 C37 -5.5(4) . . . . ?
C31 C32 C33 C34 2.0(5) . . . . ?
C37 C32 C33 C34 -177.3(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C34 C35 C36 C40 178.9(4) . . . . ?
C32 C31 C36 C35 2.8(5) . . . . ?
N6 C31 C36 C35 -176.0(3) . . . . ?
C32 C31 C36 C40 -176.3(3) . . . . ?
N6 C31 C36 C40 4.9(5) . . . . ?
C33 C32 C37 C39 57.9(4) . . . . ?
C31 C32 C37 C39 -121.5(4) . . . . ?
C33 C32 C37 C38 -64.7(4) . . . . ?
C31 C32 C37 C38 116.0(3) . . . . ?
C35 C36 C40 C41 56.0(5) . . . . ?
C31 C36 C40 C41 -124.8(4) . . . . ?
C35 C36 C40 C42 -67.3(5) . . . . ?
C31 C36 C40 C42 111.8(4) . . . . ?
C29 N5 C43 C48 -69.5(4) . . . . ?
B3 N5 C43 C48 119.1(4) . . . . ?
C29 N5 C43 C44 108.4(4) . . . . ?
B3 N5 C43 C44 -63.0(5) . . . . ?
C48 C43 C44 C45 -3.5(5) . . . . ?
N5 C43 C44 C45 178.6(3) . . . . ?
C48 C43 C44 C49 173.8(3) . . . . ?
N5 C43 C44 C49 -4.0(5) . . . . ?
C43 C44 C45 C46 2.6(5) . . . . ?
C49 C44 C45 C46 -174.9(4) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C45 C46 C47 C48 -2.0(6) . . . . ?
C44 C43 C48 C47 1.8(5) . . . . ?
N5 C43 C48 C47 179.6(3) . . . . ?
C44 C43 C48 C52 -175.4(3) . . . . ?
N5 C43 C48 C52 2.5(5) . . . . ?
C46 C47 C48 C43 1.1(5) . . . . ?
C46 C47 C48 C52 178.3(3) . . . . ?
C43 C44 C49 C51 115.9(4) . . . . ?
C45 C44 C49 C51 -66.7(5) . . . . ?
C43 C44 C49 C50 -122.8(4) . . . . ?
C45 C44 C49 C50 54.5(5) . . . . ?
C43 C48 C52 C53 105.6(4) . . . . ?
C47 C48 C52 C53 -71.5(4) . . . . ?
C43 C48 C52 C54 -133.0(4) . . . . ?
C47 C48 C52 C54 49.9(5) . . . . ?

_refine_diff_density_max         2.125
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.110


# start Validation Reply Form
_vrf_TYPE047_Cj1637              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS, for data from the Australian
Synchrotron.
;
_vrf_TYPE048_Cj1637              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS, for data from the Australian
Synchrotron.
;
_vrf_PLAT058_Cj1637              
;
PROBLEM: Maximum Transmission Factor Missing ............ ?
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS, for data from the Australian
Synchrotron.
;
_vrf_PLAT059_Cj1637              
;
PROBLEM: Minimum Transmission Factor Missing ............ ?
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS, for data from the Australian
Synchrotron.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_i3480
_database_code_depnum_ccdc_archive 'CCDC 2309835'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H76 B3 Cl Ge N6 O, 1.25(C6 H6)'
_chemical_formula_sum            'C61.50 H83.50 B3 Cl Ge N6 O'
_chemical_formula_weight         1063.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.4864(6)
_cell_length_b                   16.4582(5)
_cell_length_c                   44.1370(14)
_cell_angle_alpha                95.160(3)
_cell_angle_beta                 97.087(3)
_cell_angle_gamma                89.930(3)
_cell_volume                     11835.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    102486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      0.93
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4532
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            73606
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.117
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_min         1.242
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30639
_reflns_number_total             40545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2658
_refine_ls_number_reflns         40545
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.059
_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)+(0.1071P)²+26.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C116-C1A \\sim C116-C121
 with sigma of 0.02
 C122-C1A \\sim C122-C121
 with sigma of 0.02
 C1A-C1B \\sim C121-C1C
 with sigma of 0.02
 C116-C1B \\sim C116-C1C
 with sigma of 0.04
 C122-C1B \\sim C122-C1C
 with sigma of 0.04
2. Others
 Fixed Sof: H12G(0.5) H12H(0.5) H12I(0.5) H12J(0.5) H12K(0.5) H12L(0.5)
 C1A(0.5) H1A(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C121(0.5) H121(0.5)
 C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5)
3.a Ternary CH refined with riding coordinates:
 C145(H145), C187(H187), C90(H90), C49(H49), C190(H190), C175(H175), C81(H81),
 C93(H93), C37(H37), C52(H52), C40(H40), C148(H148), C199(H199), C124(H124),
 C160(H160), C178(H178), C16(H16), C105(H105), C66(H66), C133(H133), C28(H28),
 C214(H214), C202(H202), C25(H25), C69(H69), C157(H157), C13(H13), C211(H211),
 C78(H78), C136(H136), C1A(H1A), C102(H102), C121(H121)
3.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C164(H16G,H16H), C163(H16I,H16J), C2(H2A,H2B), C1(H1B,H1C),
 C56(H56A,H56B), C110(H11A,H11B), C109(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C60(H60), C166(H166), C59(H59), C5(H5), C3(H3), C45(H45), C6(H6), C57(H57),
 C86(H86), C74(H74), C112(H112), C165(H165), C185(H185), C4(H4), C63(H63),
 C88(H88), C75(H75), C183(H183), C114(H114), C113(H113), C9(H9), C47(H47),
 C184(H184), C141(H141), C33(H33), C11(H11), C10(H10), C195(H195), C173(H173),
 C143(H143), C65(H65), C46(H46), C21(H21), C167(H167), C64(H64), C171(H171),
 C168(H168), C58(H58), C76(H76), C23(H23), C35(H35), C196(H196), C142(H142),
 C117(H117), C119(H119), C118(H118), C172(H172), C87(H87), C197(H197), C22(H22),
  C34(H34), C111(H111), C155(H155), C153(H153), C98(H98), C207(H207),
 C129(H129), C131(H131), C209(H209), C130(H130), C100(H100), C154(H154),
 C208(H208), C99(H99), C220(H220), C221(H221), C222(H222), C217(H217),
 C218(H218), C219(H219), C237(H237), C236(H236), C235(H235), C240(H240),
 C239(H239), C238(H238), C245(H245), C246(H246), C241(H241), C242(H242),
 C243(H243), C244(H244), C232(H232), C231(H231), C230(H230), C229(H229),
 C234(H234), C233(H233), C226(H226), C227(H227), C228(H228), C223(H223),
 C224(H224), C225(H225)
3.d Fitted hexagon refined as free rotating group:
 C117(C116,C115,C120,C119,C118), C220(C221,C222,C217,C218,C219), C237(C236,
 C235,C240,C239,C238), C245(C246,C241,C242,C243,C244), C232(C231,C230,C229,C234,
 C233), C226(C227,C228,C223,C224,C225)
3.e Idealised Me refined as rotating group:
 C188(H18A,H18B,H18C), C147(H14A,H14B,H14C), C91(H91A,H91B,H91C), C189(H18D,
 H18E,H18F), C146(H14D,H14E,H14F), C51(H51A,H51B,H51C), C92(H92A,H92B,H92C),
 C50(H50A,H50B,H50C), C192(H19A,H19B,H19C), C191(H19D,H19E,H19F), C83(H83A,H83B,
 H83C), C54(H54A,H54B,H54C), C201(H20A,H20B,H20C), C106(H10C,H10D,H10E),
 C42(H42A,H42B,H42C), C53(H53A,H53B,H53C), C68(H68A,H68B,H68C), C107(H10F,H10G,
 H10H), C95(H95A,H95B,H95C), C203(H20D,H20E,H20F), C82(H82A,H82B,H82C),
 C15(H15J,H15K,H15L), C158(H15A,H15B,H15C), C125(H12A,H12B,H12C), C134(H13A,
 H13B,H13C), C29(H29A,H29B,H29C), C94(H94A,H94B,H94C), C26(H26A,H26B,H26C),
 C149(H14G,H14H,H14I), C176(H17A,H17B,H17C), C41(H41A,H41B,H41C), C204(H20G,
 H20H,H20I), C150(H15D,H15E,H15F), C30(H30A,H30B,H30C), C135(H13D,H13E,H13F),
 C27(H27A,H27B,H27C), C177(H17D,H17E,H17F), C67(H67A,H67B,H67C), C38(H38A,H38B,
 H38C), C14(H14J,H14K,H14L), C126(H12D,H12E,H12F), C39(H39A,H39B,H39C),
 C162(H16A,H16B,H16C), C122(H12G,H12H,H12I), C122(H12J,H12K,H12L), C70(H70A,
 H70B,H70C), C79(H79A,H79B,H79C), C137(H13G,H13H,H13I), C179(H17G,H17H,H17I),
 C200(H20J,H20K,H20L), C212(H21A,H21B,H21C), C213(H21D,H21E,H21F), C180(H18G,
 H18H,H18I), C80(H80A,H80B,H80C), C18(H18J,H18K,H18L), C71(H71A,H71B,H71C),
 C17(H17J,H17K,H17L), C161(H16D,H16E,H16F), C138(H13J,H13K,H13L), C216(H21G,
 H21H,H21I), C215(H21J,H21K,H21L), C159(H15G,H15H,H15I), C1B(H1BA,H1BB,H1BC),
 C104(H10I,H10J,H10K), C103(H10L,H10M,H10N), C1C(H1CA,H1CB,H1CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge4 Ge 0.18605(4) 0.59321(4) 0.05284(2) 0.05330(15) Uani 1 1 d . . . . .
Ge2 Ge 0.39299(4) 0.31892(4) 0.44805(2) 0.05802(16) Uani 1 1 d . . . . .
Ge1 Ge 1.06575(4) 0.82092(4) 0.44779(2) 0.05924(17) Uani 1 1 d . . . . .
Ge3 Ge 0.69181(4) -0.07963(4) 0.05358(2) 0.06247(18) Uani 1 1 d . . . . .
Cl2 Cl 0.39794(10) 0.45066(9) 0.43754(3) 0.0652(4) Uani 1 1 d . . . . .
Cl4 Cl 0.05584(8) 0.58210(10) 0.06288(3) 0.0646(4) Uani 1 1 d . . . . .
Cl1 Cl 1.05392(10) 0.95185(9) 0.43646(3) 0.0663(4) Uani 1 1 d . . . . .
Cl3 Cl 0.55959(9) -0.06513(12) 0.06106(4) 0.0766(4) Uani 1 1 d . . . . .
O4 O 0.23313(19) 0.54055(18) 0.08323(7) 0.0403(7) Uani 1 1 d . . . . .
O2 O 0.44890(19) 0.2769(2) 0.41915(7) 0.0439(7) Uani 1 1 d . . . . .
O3 O 0.7345(2) -0.00479(19) 0.08217(7) 0.0430(7) Uani 1 1 d . . . . .
O1 O 0.99764(18) 0.7776(2) 0.41730(7) 0.0444(7) Uani 1 1 d . . . . .
N11 N 0.6355(2) 0.2370(2) 0.44408(8) 0.0365(8) Uani 1 1 d . . . . .
N7 N 0.4475(2) 0.3523(2) 0.37234(8) 0.0355(8) Uani 1 1 d . . . . .
N22 N 0.2665(2) 0.3544(2) 0.05749(8) 0.0361(8) Uani 1 1 d . . . . .
N19 N 0.2012(2) 0.4133(2) 0.10500(8) 0.0349(8) Uani 1 1 d . . . . .
N2 N 0.9704(2) 0.8485(2) 0.36938(8) 0.0338(7) Uani 1 1 d . . . . .
N12 N 0.7058(2) 0.2235(2) 0.40224(8) 0.0380(8) Uani 1 1 d . . . . .
N17 N 0.7834(2) 0.2642(2) 0.09803(9) 0.0407(8) Uani 1 1 d . . . . .
N3 N 0.8246(2) 0.7379(2) 0.44135(8) 0.0349(8) Uani 1 1 d . . . . .
N1 N 0.8587(2) 0.8036(2) 0.39290(8) 0.0339(7) Uani 1 1 d . . . . .
N21 N 0.2793(2) 0.2791(2) 0.09886(8) 0.0384(8) Uani 1 1 d . . . . .
N9 N 0.2902(2) 0.3273(2) 0.36885(9) 0.0393(8) Uani 1 1 d . . . . .
N24 N 0.1856(2) 0.6944(2) 0.13354(9) 0.0399(8) Uani 1 1 d . . . . .
N20 N 0.1583(2) 0.5374(2) 0.12923(8) 0.0360(8) Uani 1 1 d . . . . .
N14 N 0.7031(2) 0.1331(2) 0.10371(8) 0.0369(8) Uani 1 1 d . . . . .
N16 N 0.6831(2) -0.1332(2) 0.13313(9) 0.0420(9) Uani 1 1 d . . . . .
N6 N 1.0633(2) 0.9132(2) 0.33544(9) 0.0403(8) Uani 1 1 d . . . . .
N15 N 0.5913(2) -0.0695(2) 0.16192(9) 0.0412(8) Uani 1 1 d . . . . .
N13 N 0.6552(2) 0.0216(2) 0.12702(8) 0.0374(8) Uani 1 1 d . . . . .
N4 N 0.7281(2) 0.7257(2) 0.39951(8) 0.0376(8) Uani 1 1 d . . . . .
N18 N 0.7697(2) 0.1699(2) 0.05653(8) 0.0372(8) Uani 1 1 d . . . . .
N10 N 0.3342(2) 0.4219(2) 0.33896(9) 0.0406(8) Uani 1 1 d . . . . .
N5 N 1.1259(2) 0.8228(2) 0.36717(8) 0.0374(8) Uani 1 1 d . . . . .
N23 N 0.1037(2) 0.6464(2) 0.16627(9) 0.0428(9) Uani 1 1 d . . . . .
N8 N 0.5733(2) 0.3050(2) 0.39613(8) 0.0364(8) Uani 1 1 d . . . . .
C84 C 0.5909(3) 0.2619(3) 0.46824(10) 0.0363(9) Uani 1 1 d . . . . .
C145 C 0.8848(3) 0.0510(3) 0.03567(10) 0.0405(10) Uani 1 1 d . . . . .
H145 H 0.889890 0.086348 0.055474 0.049 Uiso 1 1 calc R U . . .
C60 C 0.7473(3) 0.1811(3) 0.42596(10) 0.0401(10) Uani 1 1 d . . . . .
H60 H 0.796630 0.151730 0.424749 0.048 Uiso 1 1 calc R U . . .
C73 C 0.2982(3) 0.1875(3) 0.38336(10) 0.0393(10) Uani 1 1 d . . . . .
C169 C 0.2661(3) 0.2402(3) 0.12574(10) 0.0404(10) Uani 1 1 d . . . . .
C96 C 0.7464(3) 0.2377(3) 0.37639(11) 0.0417(10) Uani 1 1 d . . . . .
C151 C 0.7707(3) 0.3175(3) 0.12439(11) 0.0446(11) Uani 1 1 d . . . . .
C181 C 0.2398(3) 0.4018(3) 0.03282(10) 0.0361(9) Uani 1 1 d . . . . .
C43 C 0.8863(3) 0.7632(3) 0.46634(10) 0.0364(9) Uani 1 1 d . . . . .
C44 C 0.9415(3) 0.7050(3) 0.47760(10) 0.0387(10) Uani 1 1 d . . . . .
C55 C 0.5142(3) 0.3897(3) 0.35869(11) 0.0415(10) Uani 1 1 d . . . . .
H55A H 0.523432 0.447217 0.367115 0.050 Uiso 1 1 calc R U . . .
H55B H 0.501177 0.387939 0.336129 0.050 Uiso 1 1 calc R U . . .
C166 C 0.3125(3) 0.2827(3) 0.05142(11) 0.0408(10) Uani 1 1 d . . . . .
H166 H 0.334759 0.267930 0.032858 0.049 Uiso 1 1 calc R U . . .
C59 C 0.7065(3) 0.1887(3) 0.45016(11) 0.0424(10) Uani 1 1 d . . . . .
H59 H 0.722278 0.165295 0.468877 0.051 Uiso 1 1 calc R U . . .
C187 C 0.3839(3) 0.4605(3) 0.03618(11) 0.0407(10) Uani 1 1 d . . . . .
H187 H 0.388843 0.433837 0.055792 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8873(3) 0.8434(3) 0.47946(10) 0.0396(10) Uani 1 1 d . . . . .
C61 C 0.3749(3) 0.4656(3) 0.31839(10) 0.0404(10) Uani 1 1 d . . . . .
C19 C 1.1541(3) 0.7625(3) 0.38725(10) 0.0369(9) Uani 1 1 d . . . . .
C72 C 0.2713(3) 0.2681(3) 0.38863(11) 0.0407(10) Uani 1 1 d . . . . .
C32 C 0.6677(3) 0.6941(3) 0.34639(11) 0.0438(11) Uani 1 1 d . . . . .
C193 C 0.2407(3) 0.7147(3) 0.11263(10) 0.0396(10) Uani 1 1 d . . . . .
C164 C 0.1173(3) 0.4695(3) 0.14109(11) 0.0410(10) Uani 1 1 d . . . . .
H16G H 0.060172 0.462773 0.131155 0.049 Uiso 1 1 calc R U . . .
H16H H 0.116963 0.479190 0.163534 0.049 Uiso 1 1 calc R U . . .
C174 C 0.3205(3) 0.2549(3) 0.15258(11) 0.0436(10) Uani 1 1 d . . . . .
C170 C 0.1967(3) 0.1913(3) 0.12447(11) 0.0439(11) Uani 1 1 d . . . . .
C90 C 0.5295(3) 0.1191(3) 0.46472(10) 0.0391(10) Uani 1 1 d . . . . .
H90 H 0.552745 0.116365 0.444779 0.047 Uiso 1 1 calc R U . . .
C163 C 0.1669(3) 0.3950(3) 0.13323(10) 0.0409(10) Uani 1 1 d . . . . .
H16I H 0.211023 0.386969 0.150007 0.049 Uiso 1 1 calc R U . . .
H16J H 0.131835 0.345475 0.129380 0.049 Uiso 1 1 calc R U . . .
C62 C 0.3948(3) 0.5472(3) 0.32606(11) 0.0428(10) Uani 1 1 d . . . . .
C156 C 0.7014(3) 0.3665(3) 0.12282(12) 0.0476(11) Uani 1 1 d . . . . .
C2 C 0.8262(3) 0.8314(3) 0.36291(11) 0.0444(11) Uani 1 1 d . . . . .
H2A H 0.776752 0.864796 0.364662 0.053 Uiso 1 1 calc R U . . .
H2B H 0.812236 0.784307 0.347572 0.053 Uiso 1 1 calc R U . . .
C89 C 0.5407(3) 0.2051(3) 0.47954(10) 0.0381(10) Uani 1 1 d . . . . .
C5 C 0.7571(3) 0.6923(3) 0.44756(10) 0.0408(10) Uani 1 1 d . . . . .
H5 H 0.752829 0.669392 0.466308 0.049 Uiso 1 1 calc R U . . .
C182 C 0.2963(3) 0.4510(3) 0.02154(10) 0.0373(9) Uani 1 1 d . . . . .
C7 C 1.0114(3) 0.9599(3) 0.31545(10) 0.0394(10) Uani 1 1 d . . . . .
C188 C 0.4414(3) 0.4172(3) 0.01567(12) 0.0487(11) Uani 1 1 d . . . . .
H18A H 0.428160 0.358755 0.012769 0.073 Uiso 1 1 calc R U . . .
H18B H 0.497977 0.425106 0.025317 0.073 Uiso 1 1 calc R U . . .
H18C H 0.435093 0.439825 -0.004271 0.073 Uiso 1 1 calc R U . . .
C140 C 0.7966(3) 0.0540(3) 0.02108(10) 0.0404(10) Uani 1 1 d . . . . .
C186 C 0.1578(3) 0.3963(3) 0.01953(10) 0.0404(10) Uani 1 1 d . . . . .
C1 C 0.8946(3) 0.8819(3) 0.35392(12) 0.0466(11) Uani 1 1 d . . . . .
H1B H 0.894684 0.876469 0.331404 0.056 Uiso 1 1 calc R U . . .
H1C H 0.888789 0.940201 0.360930 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6721(2) 0.7432(3) 0.37370(10) 0.0392(10) Uani 1 1 d . . . . .
C3 C 1.1806(3) 0.8510(3) 0.34846(11) 0.0448(11) Uani 1 1 d . . . . .
H3 H 1.236108 0.834849 0.349012 0.054 Uiso 1 1 calc R U . . .
C85 C 0.5978(3) 0.3428(3) 0.48135(11) 0.0431(10) Uani 1 1 d . . . . .
C194 C 0.3220(3) 0.6892(3) 0.11780(11) 0.0441(11) Uani 1 1 d . . . . .
C45 C 0.9963(3) 0.7294(3) 0.50345(11) 0.0459(11) Uani 1 1 d . . . . .
H45 H 1.033315 0.690751 0.511968 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7007(3) 0.6861(3) 0.42341(11) 0.0436(11) Uani 1 1 d . . . . .
H6 H 0.649445 0.659126 0.422342 0.052 Uiso 1 1 calc R U . . .
C56 C 0.5885(3) 0.3387(3) 0.36736(11) 0.0432(11) Uani 1 1 d . . . . .
H56A H 0.594351 0.294253 0.351115 0.052 Uiso 1 1 calc R U . . .
H56B H 0.638829 0.372721 0.370621 0.052 Uiso 1 1 calc R U . . .
C110 C 0.6664(3) 0.1662(3) 0.13099(11) 0.0430(10) Uani 1 1 d . . . . .
H11A H 0.632972 0.214753 0.126649 0.052 Uiso 1 1 calc R U . . .
H11B H 0.708955 0.181022 0.148459 0.052 Uiso 1 1 calc R U . . .
C57 C 0.2235(3) 0.3577(3) 0.35007(12) 0.0471(11) Uani 1 1 d . . . . .
H57 H 0.168179 0.341438 0.349818 0.057 Uiso 1 1 calc R U . . .
C86 C 0.5550(3) 0.3655(3) 0.50588(11) 0.0494(12) Uani 1 1 d . . . . .
H86 H 0.558484 0.420336 0.514737 0.059 Uiso 1 1 calc R U . . .
C74 C 0.2715(3) 0.1288(3) 0.40072(12) 0.0495(12) Uani 1 1 d . . . . .
H74 H 0.288826 0.074051 0.397224 0.059 Uiso 1 1 calc R U . . .
C101 C 0.7353(3) 0.1829(3) 0.35024(12) 0.0486(11) Uani 1 1 d . . . . .
C205 C 0.0581(3) 0.6039(3) 0.18580(11) 0.0468(11) Uani 1 1 d . . . . .
C112 C 0.6023(3) -0.1507(3) 0.16926(13) 0.0520(12) Uani 1 1 d . . . . .
H112 H 0.575113 -0.175497 0.183857 0.062 Uiso 1 1 calc R U . . .
C109 C 0.6136(3) 0.0961(3) 0.13753(11) 0.0401(10) Uani 1 1 d . . . . .
H10A H 0.609090 0.097603 0.159727 0.048 Uiso 1 1 calc R U . . .
H10B H 0.558084 0.098849 0.126240 0.048 Uiso 1 1 calc R U . . .
C165 C 0.3196(3) 0.2394(3) 0.07570(11) 0.0432(10) Uani 1 1 d . . . . .
H165 H 0.347677 0.189225 0.077089 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6230(3) 0.8133(3) 0.37670(11) 0.0424(10) Uani 1 1 d . . . . .
C49 C 0.9436(3) 0.6192(3) 0.46269(11) 0.0407(10) Uani 1 1 d . . . . .
H49 H 0.906637 0.616432 0.442876 0.049 Uiso 1 1 calc R U . . .
C185 C 0.1339(3) 0.4407(3) -0.00526(11) 0.0484(12) Uani 1 1 d . . . . .
H185 H 0.078346 0.438874 -0.014135 0.058 Uiso 1 1 calc R U . . .
C4 C 1.1448(3) 0.9032(3) 0.32981(12) 0.0470(11) Uani 1 1 d . . . . .
H4 H 1.170293 0.929493 0.315106 0.056 Uiso 1 1 calc R U . . .
C12 C 0.9777(3) 0.9220(3) 0.28706(11) 0.0456(11) Uani 1 1 d . . . . .
C147 C 0.9417(3) 0.0860(3) 0.01510(12) 0.0471(11) Uani 1 1 d . . . . .
H14A H 0.934712 0.054927 -0.005077 0.071 Uiso 1 1 calc R U . . .
H14B H 0.998532 0.082082 0.024429 0.071 Uiso 1 1 calc R U . . .
H14C H 0.928369 0.143297 0.012778 0.071 Uiso 1 1 calc R U . . .
C190 C 0.0989(3) 0.3381(3) 0.03074(11) 0.0447(11) Uani 1 1 d . . . . .
H190 H 0.115435 0.334984 0.053172 0.054 Uiso 1 1 calc R U . . .
C63 C 0.4338(3) 0.5874(3) 0.30514(12) 0.0477(11) Uani 1 1 d . . . . .
H63 H 0.448830 0.643250 0.309789 0.057 Uiso 1 1 calc R U . . .
C88 C 0.5016(3) 0.2310(3) 0.50470(11) 0.0466(11) Uani 1 1 d . . . . .
H88 H 0.469729 0.192901 0.513196 0.056 Uiso 1 1 calc R U . . .
C75 C 0.2207(3) 0.1475(4) 0.42282(13) 0.0571(13) Uani 1 1 d . . . . .
H75 H 0.202644 0.105879 0.434069 0.069 Uiso 1 1 calc R U . . .
C183 C 0.2697(3) 0.4926(3) -0.00403(10) 0.0448(11) Uani 1 1 d . . . . .
H183 H 0.307740 0.524745 -0.012393 0.054 Uiso 1 1 calc R U . . .
C114 C 0.8234(3) 0.2924(3) 0.07452(11) 0.0466(11) Uani 1 1 d . . . . .
H114 H 0.851841 0.342994 0.075744 0.056 Uiso 1 1 calc R U . . .
C113 C 0.8151(3) 0.2375(3) 0.05039(11) 0.0447(11) Uani 1 1 d . . . . .
H113 H 0.836679 0.243116 0.031688 0.054 Uiso 1 1 calc R U . . .
C175 C 0.1398(3) 0.1731(3) 0.09480(12) 0.0505(12) Uani 1 1 d . . . . .
H175 H 0.154321 0.212027 0.080146 0.061 Uiso 1 1 calc R U . . .
C9 C 0.9473(3) 1.0849(3) 0.30370(13) 0.0542(13) Uani 1 1 d . . . . .
H9 H 0.936961 1.140878 0.309018 0.065 Uiso 1 1 calc R U . . .
C91 C 0.5766(3) 0.0597(3) 0.48480(12) 0.0456(11) Uani 1 1 d . . . . .
H91A H 0.635059 0.073041 0.487101 0.068 Uiso 1 1 calc R U . . .
H91B H 0.567596 0.003871 0.475171 0.068 Uiso 1 1 calc R U . . .
H91C H 0.557349 0.063919 0.505018 0.068 Uiso 1 1 calc R U . . .
C127 C 0.7398(3) -0.1652(3) 0.11328(12) 0.0444(11) Uani 1 1 d . . . . .
C47 C 0.9454(3) 0.8647(3) 0.50476(11) 0.0490(11) Uani 1 1 d . . . . .
H47 H 0.948600 0.919481 0.513737 0.059 Uiso 1 1 calc R U . . .
C139 C 0.7417(3) 0.1096(3) 0.03209(10) 0.0384(10) Uani 1 1 d . . . . .
C81 C 0.3515(3) 0.1633(3) 0.35853(11) 0.0462(11) Uani 1 1 d . . . . .
H81 H 0.383114 0.212979 0.355333 0.055 Uiso 1 1 calc R U . . .
C93 C 0.6556(3) 0.4031(3) 0.47036(12) 0.0495(12) Uani 1 1 d . . . . .
H93 H 0.661980 0.384794 0.448565 0.059 Uiso 1 1 calc R U . . .
C37 C 0.7172(3) 0.6168(3) 0.34352(12) 0.0511(12) Uani 1 1 d . . . . .
H37 H 0.760915 0.617963 0.361401 0.061 Uiso 1 1 calc R U . . .
C189 C 0.4096(3) 0.5496(3) 0.04387(12) 0.0481(11) Uani 1 1 d . . . . .
H18D H 0.406453 0.577019 0.024945 0.072 Uiso 1 1 calc R U . . .
H18E H 0.465875 0.552632 0.054133 0.072 Uiso 1 1 calc R U . . .
H18F H 0.373075 0.576544 0.057474 0.072 Uiso 1 1 calc R U . . .
C184 C 0.1898(3) 0.4880(3) -0.01737(11) 0.0506(12) Uani 1 1 d . . . . .
H184 H 0.172905 0.516785 -0.034731 0.061 Uiso 1 1 calc R U . . .
C146 C 0.9109(3) -0.0349(3) 0.04277(12) 0.0466(11) Uani 1 1 d . . . . .
H14D H 0.873250 -0.056918 0.055584 0.070 Uiso 1 1 calc R U . . .
H14E H 0.966440 -0.032969 0.053720 0.070 Uiso 1 1 calc R U . . .
H14F H 0.909862 -0.070050 0.023583 0.070 Uiso 1 1 calc R U . . .
C141 C 0.7690(3) -0.0012(3) -0.00383(11) 0.0501(12) Uani 1 1 d . . . . .
H141 H 0.805931 -0.039106 -0.011999 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6136(3) 0.7157(3) 0.32149(12) 0.0530(13) Uani 1 1 d . . . . .
H33 H 0.609826 0.682997 0.302497 0.064 Uiso 1 1 calc R U . . .
C11 C 0.9264(3) 0.9675(3) 0.26770(12) 0.0516(12) Uani 1 1 d . . . . .
H11 H 0.901589 0.942390 0.248574 0.062 Uiso 1 1 calc R U . . .
C10 C 0.9113(3) 1.0476(3) 0.27585(12) 0.0546(13) Uani 1 1 d . . . . .
H10 H 0.876112 1.077863 0.262426 0.065 Uiso 1 1 calc R U . . .
C52 C 0.8234(3) 0.9043(3) 0.46869(11) 0.0457(11) Uani 1 1 d . . . . .
H52 H 0.805654 0.888849 0.446420 0.055 Uiso 1 1 calc R U . . .
C195 C 0.3762(3) 0.7170(3) 0.09913(12) 0.0517(12) Uani 1 1 d . . . . .
H195 H 0.431682 0.700807 0.102111 0.062 Uiso 1 1 calc R U . . .
C173 C 0.3019(3) 0.2215(3) 0.17881(12) 0.0513(12) Uani 1 1 d . . . . .
H173 H 0.337453 0.231374 0.197417 0.062 Uiso 1 1 calc R U . . .
C143 C 0.6345(3) 0.0521(3) -0.00527(11) 0.0532(13) Uani 1 1 d . . . . .
H143 H 0.578915 0.050099 -0.014121 0.064 Uiso 1 1 calc R U . . .
C65 C 0.4291(4) 0.4670(4) 0.27101(12) 0.0585(14) Uani 1 1 d . . . . .
H65 H 0.440625 0.439804 0.252134 0.070 Uiso 1 1 calc R U . . .
C144 C 0.6592(3) 0.1101(3) 0.01922(11) 0.0457(11) Uani 1 1 d . . . . .
C108 C 0.3903(3) 0.4244(3) 0.29135(12) 0.0518(12) Uani 1 1 d . . . . .
C97 C 0.7976(3) 0.3069(3) 0.37836(12) 0.0461(11) Uani 1 1 d . . . . .
C20 C 1.2163(3) 0.7830(3) 0.41122(11) 0.0466(11) Uani 1 1 d . . . . .
C46 C 0.9979(3) 0.8079(3) 0.51685(11) 0.0516(12) Uani 1 1 d . . . . .
H46 H 1.035467 0.823048 0.534557 0.062 Uiso 1 1 calc R U . . .
C21 C 1.2504(3) 0.7206(4) 0.42795(12) 0.0548(13) Uani 1 1 d . . . . .
H21 H 1.292630 0.733253 0.444387 0.066 Uiso 1 1 calc R U . . .
C8 C 0.9983(3) 1.0421(3) 0.32392(12) 0.0470(11) Uani 1 1 d . . . . .
C40 C 0.6252(3) 0.8650(3) 0.40695(12) 0.0477(11) Uani 1 1 d . . . . .
H40 H 0.670044 0.844077 0.421508 0.057 Uiso 1 1 calc R U . . .
C198 C 0.2144(3) 0.7638(3) 0.08936(11) 0.0464(11) Uani 1 1 d . . . . .
C167 C 0.1143(3) 0.7310(3) 0.17259(13) 0.0529(13) Uani 1 1 d . . . . .
H167 H 0.090666 0.763459 0.188036 0.063 Uiso 1 1 calc R U . . .
C51 C 0.9113(3) 0.5587(3) 0.48261(11) 0.0461(11) Uani 1 1 d . . . . .
H51A H 0.943734 0.563385 0.502862 0.069 Uiso 1 1 calc R U . . .
H51B H 0.915395 0.503105 0.472929 0.069 Uiso 1 1 calc R U . . .
H51C H 0.853994 0.570644 0.484859 0.069 Uiso 1 1 calc R U . . .
C64 C 0.4505(3) 0.5473(3) 0.27801(12) 0.0541(13) Uani 1 1 d . . . . .
H64 H 0.477049 0.575384 0.264071 0.065 Uiso 1 1 calc R U . . .
C171 C 0.1818(3) 0.1582(3) 0.15142(12) 0.0516(12) Uani 1 1 d . . . . .
H171 H 0.135276 0.123928 0.151050 0.062 Uiso 1 1 calc R U . . .
C152 C 0.8265(3) 0.3185(3) 0.15086(12) 0.0524(12) Uani 1 1 d . . . . .
C148 C 0.6006(3) 0.1735(3) 0.03007(11) 0.0494(12) Uani 1 1 d . . . . .
H148 H 0.620479 0.191918 0.051933 0.059 Uiso 1 1 calc R U . . .
C199 C 0.3502(3) 0.6357(3) 0.14295(12) 0.0520(12) Uani 1 1 d . . . . .
H199 H 0.303399 0.598923 0.145101 0.062 Uiso 1 1 calc R U . . .
C210 C -0.0245(3) 0.5895(3) 0.17709(12) 0.0523(12) Uani 1 1 d . . . . .
C24 C 1.1254(3) 0.6823(3) 0.38062(11) 0.0431(10) Uani 1 1 d . . . . .
C168 C 0.1626(3) 0.7590(3) 0.15374(11) 0.0478(11) Uani 1 1 d . . . . .
H168 H 0.178980 0.814343 0.153887 0.057 Uiso 1 1 calc R U . . .
C206 C 0.0989(4) 0.5799(3) 0.21347(12) 0.0537(12) Uani 1 1 d . . . . .
C92 C 0.4398(3) 0.0933(3) 0.45803(12) 0.0481(11) Uani 1 1 d . . . . .
H92A H 0.416436 0.092312 0.477373 0.072 Uiso 1 1 calc R U . . .
H92B H 0.435418 0.038813 0.446998 0.072 Uiso 1 1 calc R U . . .
H92C H 0.409805 0.132306 0.445434 0.072 Uiso 1 1 calc R U . . .
C128 C 0.8208(3) -0.1361(3) 0.11770(11) 0.0444(11) Uani 1 1 d . . . . .
C58 C 0.2492(3) 0.4125(3) 0.33271(12) 0.0495(12) Uani 1 1 d . . . . .
H58 H 0.214999 0.440765 0.318320 0.059 Uiso 1 1 calc R U . . .
C124 C 0.4182(3) -0.0483(3) 0.14216(12) 0.0503(12) Uani 1 1 d . . . . .
H124 H 0.455656 -0.090157 0.133838 0.060 Uiso 1 1 calc R U . . .
C76 C 0.1964(4) 0.2268(4) 0.42852(13) 0.0599(14) Uani 1 1 d . . . . .
H76 H 0.162345 0.239857 0.444102 0.072 Uiso 1 1 calc R U . . .
C23 C 1.1624(3) 0.6228(3) 0.39800(13) 0.0535(12) Uani 1 1 d . . . . .
H23 H 1.144433 0.567637 0.393741 0.064 Uiso 1 1 calc R U . . .
C50 C 1.0285(3) 0.5947(3) 0.45550(12) 0.0494(12) Uani 1 1 d . . . . .
H50A H 1.048517 0.633486 0.442480 0.074 Uiso 1 1 calc R U . . .
H50B H 1.026187 0.539804 0.444747 0.074 Uiso 1 1 calc R U . . .
H50C H 1.065685 0.594890 0.474640 0.074 Uiso 1 1 calc R U . . .
B11 B 0.2450(3) 0.3542(3) 0.08816(11) 0.0343(10) Uani 1 1 d . . . . .
C35 C 0.5700(3) 0.8312(3) 0.35124(12) 0.0515(12) Uani 1 1 d . . . . .
H35 H 0.536004 0.877672 0.352767 0.062 Uiso 1 1 calc R U . . .
C196 C 0.3520(4) 0.7672(3) 0.07657(13) 0.0603(14) Uani 1 1 d . . . . .
H196 H 0.390891 0.786359 0.064630 0.072 Uiso 1 1 calc R U . . .
C142 C 0.6883(3) -0.0013(4) -0.01672(12) 0.0585(14) Uani 1 1 d . . . . .
H142 H 0.670289 -0.039174 -0.033753 0.070 Uiso 1 1 calc R U . . .
C117 C 0.5400(2) 0.0744(2) 0.22568(6) 0.0631(16) Uani 1 1 d G . . . .
H117 H 0.566205 0.101105 0.244273 0.076 Uiso 1 1 calc R U . . .
C116 C 0.58382(15) 0.0216(2) 0.20756(7) 0.0557(13) Uani 1 1 d DG . . . .
C115 C 0.54540(16) -0.01753(18) 0.18036(6) 0.0431(10) Uani 1 1 d G . . . .
C120 C 0.46312(17) -0.00394(18) 0.17127(6) 0.0446(11) Uani 1 1 d G . . . .
C119 C 0.41926(15) 0.0488(2) 0.18939(7) 0.0557(13) Uani 1 1 d G . . . .
H119 H 0.363025 0.058092 0.183176 0.067 Uiso 1 1 calc R U . . .
C118 C 0.4577(2) 0.08795(19) 0.21659(7) 0.0597(14) Uani 1 1 d G . . . .
H118 H 0.427692 0.123989 0.228974 0.072 Uiso 1 1 calc R U . . .
C172 C 0.2323(3) 0.1740(3) 0.17817(13) 0.0572(14) Uani 1 1 d . . . . .
H172 H 0.219822 0.152524 0.196336 0.069 Uiso 1 1 calc R U . . .
C160 C 0.6433(3) 0.3677(3) 0.09377(13) 0.0518(12) Uani 1 1 d . . . . .
H160 H 0.652024 0.315957 0.080928 0.062 Uiso 1 1 calc R U . . .
C192 C 0.0090(3) 0.3652(4) 0.02643(14) 0.0605(14) Uani 1 1 d . . . . .
H19A H -0.009451 0.367070 0.004535 0.091 Uiso 1 1 calc R U . . .
H19B H 0.004275 0.419493 0.037120 0.091 Uiso 1 1 calc R U . . .
H19C H -0.024993 0.326240 0.034904 0.091 Uiso 1 1 calc R U . . .
B8 B 0.6429(3) -0.0550(3) 0.13878(12) 0.0383(11) Uani 1 1 d . . . . .
C178 C 0.3976(3) 0.3053(3) 0.15355(12) 0.0484(11) Uani 1 1 d . . . . .
H178 H 0.398058 0.325529 0.132882 0.058 Uiso 1 1 calc R U . . .
C77 C 0.2211(3) 0.2887(3) 0.41158(12) 0.0517(12) Uani 1 1 d . . . . .
C87 C 0.5075(3) 0.3100(3) 0.51770(12) 0.0539(13) Uani 1 1 d . . . . .
H87 H 0.479149 0.326410 0.534679 0.065 Uiso 1 1 calc R U . . .
C197 C 0.2720(4) 0.7895(3) 0.07125(12) 0.0555(13) Uani 1 1 d . . . . .
H197 H 0.255235 0.822744 0.055136 0.067 Uiso 1 1 calc R U . . .
C22 C 1.2245(3) 0.6426(4) 0.42120(13) 0.0590(14) Uani 1 1 d . . . . .
H22 H 1.249465 0.600937 0.432609 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9950(4) 0.8332(3) 0.27694(12) 0.0560(13) Uani 1 1 d . . . . .
H16 H 1.026519 0.809541 0.294854 0.067 Uiso 1 1 calc R U . . .
C105 C 0.6810(3) 0.1081(3) 0.34779(12) 0.0488(11) Uani 1 1 d . . . . .
H105 H 0.660412 0.104795 0.368034 0.059 Uiso 1 1 calc R U . . .
B5 B 0.3635(3) 0.3669(3) 0.36176(12) 0.0374(11) Uani 1 1 d . . . . .
C34 C 0.5657(3) 0.7840(3) 0.32423(13) 0.0575(14) Uani 1 1 d . . . . .
H34 H 0.529389 0.798101 0.307112 0.069 Uiso 1 1 calc R U . . .
C111 C 0.6559(3) -0.1870(3) 0.15293(13) 0.0544(13) Uani 1 1 d . . . . .
H111 H 0.673585 -0.241677 0.154304 0.065 Uiso 1 1 calc R U . . .
B10 B 0.1991(3) 0.5002(3) 0.10459(11) 0.0364(10) Uani 1 1 d . . . . .
C66 C 0.3741(3) 0.5934(3) 0.35528(12) 0.0503(12) Uani 1 1 d . . . . .
H66 H 0.337754 0.557812 0.365121 0.060 Uiso 1 1 calc R U . . .
B6 B 0.6340(3) 0.2588(3) 0.41289(11) 0.0366(10) Uani 1 1 d . . . . .
C133 C 0.8480(3) -0.0685(3) 0.14226(12) 0.0527(12) Uani 1 1 d . . . . .
H133 H 0.800023 -0.032303 0.144704 0.063 Uiso 1 1 calc R U . . .
B3 B 1.0478(3) 0.8609(3) 0.35899(11) 0.0349(10) Uani 1 1 d . . . . .
C191 C 0.1073(4) 0.2535(3) 0.01477(15) 0.0646(15) Uani 1 1 d . . . . .
H19D H 0.073188 0.214770 0.023327 0.097 Uiso 1 1 calc R U . . .
H19E H 0.164517 0.236711 0.017892 0.097 Uiso 1 1 calc R U . . .
H19F H 0.089487 0.254296 -0.007223 0.097 Uiso 1 1 calc R U . . .
C155 C 0.6890(4) 0.4159(3) 0.14900(14) 0.0598(14) Uani 1 1 d . . . . .
H155 H 0.642442 0.450083 0.148556 0.072 Uiso 1 1 calc R U . . .
C83 C 0.2995(4) 0.1366(4) 0.32823(13) 0.0630(14) Uani 1 1 d . . . . .
H83A H 0.269587 0.086399 0.330272 0.095 Uiso 1 1 calc R U . . .
H83B H 0.335026 0.126672 0.312059 0.095 Uiso 1 1 calc R U . . .
H83C H 0.260598 0.179644 0.322882 0.095 Uiso 1 1 calc R U . . .
C54 C 0.8533(4) 0.9920(3) 0.47188(14) 0.0612(14) Uani 1 1 d . . . . .
H54A H 0.869723 1.009566 0.493579 0.092 Uiso 1 1 calc R U . . .
H54B H 0.809237 1.026971 0.463676 0.092 Uiso 1 1 calc R U . . .
H54C H 0.900188 0.996313 0.460454 0.092 Uiso 1 1 calc R U . . .
C132 C 0.7145(3) -0.2292(3) 0.09076(14) 0.0602(14) Uani 1 1 d . . . . .
B4 B 0.4869(3) 0.3108(3) 0.39755(11) 0.0367(10) Uani 1 1 d . . . . .
C201 C 0.3704(4) 0.6879(4) 0.17360(13) 0.0677(16) Uani 1 1 d . . . . .
H20A H 0.417990 0.722717 0.172640 0.101 Uiso 1 1 calc R U . . .
H20B H 0.382553 0.652159 0.190143 0.101 Uiso 1 1 calc R U . . .
H20C H 0.323444 0.722089 0.177567 0.101 Uiso 1 1 calc R U . . .
C106 C 0.7292(4) 0.0307(3) 0.34088(14) 0.0582(13) Uani 1 1 d . . . . .
H10C H 0.692905 -0.016967 0.339409 0.087 Uiso 1 1 calc R U . . .
H10D H 0.774060 0.026111 0.357377 0.087 Uiso 1 1 calc R U . . .
H10E H 0.751504 0.033390 0.321411 0.087 Uiso 1 1 calc R U . . .
C153 C 0.8108(4) 0.3687(4) 0.17632(14) 0.0650(15) Uani 1 1 d . . . . .
H153 H 0.847725 0.370419 0.194683 0.078 Uiso 1 1 calc R U . . .
B2 B 0.8083(3) 0.7590(3) 0.41018(12) 0.0347(10) Uani 1 1 d . . . . .
C42 C 0.6430(4) 0.9545(3) 0.40450(14) 0.0661(15) Uani 1 1 d . . . . .
H42A H 0.693850 0.959650 0.395372 0.099 Uiso 1 1 calc R U . . .
H42B H 0.648879 0.983860 0.424981 0.099 Uiso 1 1 calc R U . . .
H42C H 0.597910 0.977754 0.391550 0.099 Uiso 1 1 calc R U . . .
C28 C 1.0574(3) 0.6596(3) 0.35500(12) 0.0503(12) Uani 1 1 d . . . . .
H28 H 1.026469 0.710593 0.350901 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7493(4) 0.8961(4) 0.48549(15) 0.0655(16) Uani 1 1 d . . . . .
H53A H 0.728325 0.839946 0.481826 0.098 Uiso 1 1 calc R U . . .
H53B H 0.706809 0.933594 0.477978 0.098 Uiso 1 1 calc R U . . .
H53C H 0.765009 0.909503 0.507517 0.098 Uiso 1 1 calc R U . . .
C98 C 0.8364(4) 0.3192(3) 0.35297(14) 0.0605(14) Uani 1 1 d . . . . .
H98 H 0.870461 0.365937 0.353570 0.073 Uiso 1 1 calc R U . . .
C214 C -0.0701(3) 0.6188(4) 0.14795(15) 0.0641(15) Uani 1 1 d . . . . .
H214 H -0.032271 0.653636 0.138493 0.077 Uiso 1 1 calc R U . . .
C207 C 0.0533(4) 0.5379(4) 0.23194(13) 0.0635(15) Uani 1 1 d . . . . .
H207 H 0.079171 0.519920 0.250579 0.076 Uiso 1 1 calc R U . . .
B12 B 0.1491(3) 0.6198(3) 0.14160(12) 0.0392(11) Uani 1 1 d . . . . .
C129 C 0.8763(3) -0.1740(3) 0.10003(13) 0.0541(13) Uani 1 1 d . . . . .
H129 H 0.931410 -0.155129 0.102848 0.065 Uiso 1 1 calc R U . . .
B1 B 0.9464(3) 0.8096(3) 0.39467(12) 0.0370(11) Uani 1 1 d . . . . .
C68 C 0.3274(4) 0.6719(4) 0.34822(16) 0.0682(16) Uani 1 1 d . . . . .
H68A H 0.362391 0.708031 0.338867 0.102 Uiso 1 1 calc R U . . .
H68B H 0.312326 0.699568 0.367285 0.102 Uiso 1 1 calc R U . . .
H68C H 0.277914 0.657998 0.334013 0.102 Uiso 1 1 calc R U . . .
B9 B 0.7486(3) 0.1849(3) 0.08703(12) 0.0379(11) Uani 1 1 d . . . . .
C131 C 0.7737(4) -0.2649(4) 0.07366(15) 0.0683(16) Uani 1 1 d . . . . .
H131 H 0.758147 -0.308394 0.058434 0.082 Uiso 1 1 calc R U . . .
B7 B 0.6993(3) 0.0460(3) 0.10271(12) 0.0393(11) Uani 1 1 d . . . . .
C209 C -0.0664(4) 0.5468(4) 0.19636(14) 0.0645(15) Uani 1 1 d . . . . .
H209 H -0.122781 0.534265 0.190693 0.077 Uiso 1 1 calc R U . . .
C130 C 0.8534(4) -0.2385(4) 0.07837(14) 0.0622(14) Uani 1 1 d . . . . .
H130 H 0.892666 -0.264376 0.066833 0.075 Uiso 1 1 calc R U . . .
C202 C 0.1269(3) 0.7967(3) 0.08428(13) 0.0582(13) Uani 1 1 d . . . . .
H202 H 0.091213 0.764959 0.095805 0.070 Uiso 1 1 calc R U . . .
C107 C 0.6072(4) 0.1131(4) 0.32354(15) 0.0687(16) Uani 1 1 d . . . . .
H10F H 0.625944 0.121114 0.303781 0.103 Uiso 1 1 calc R U . . .
H10G H 0.573015 0.158994 0.329563 0.103 Uiso 1 1 calc R U . . .
H10H H 0.575345 0.062252 0.321684 0.103 Uiso 1 1 calc R U . . .
C25 C 1.2538(3) 0.8698(3) 0.41827(14) 0.0590(14) Uani 1 1 d . . . . .
H25 H 1.216487 0.908437 0.407261 0.071 Uiso 1 1 calc R U . . .
C69 C 0.3655(5) 0.3351(4) 0.28308(14) 0.0724(17) Uani 1 1 d . . . . .
H69 H 0.348471 0.313921 0.301911 0.087 Uiso 1 1 calc R U . . .
C157 C 0.9032(3) 0.2662(4) 0.15272(14) 0.0613(14) Uani 1 1 d . . . . .
H157 H 0.910112 0.243792 0.131382 0.074 Uiso 1 1 calc R U . . .
C95 C 0.6255(4) 0.4901(3) 0.47126(16) 0.0682(16) Uani 1 1 d . . . . .
H95A H 0.620831 0.510674 0.492506 0.102 Uiso 1 1 calc R U . . .
H95B H 0.571803 0.491719 0.458994 0.102 Uiso 1 1 calc R U . . .
H95C H 0.664237 0.524337 0.462845 0.102 Uiso 1 1 calc R U . . .
C100 C 0.7765(4) 0.1990(4) 0.32596(14) 0.0676(16) Uani 1 1 d . . . . .
H100 H 0.769852 0.162702 0.307823 0.081 Uiso 1 1 calc R U . . .
C13 C 1.0388(3) 1.0857(3) 0.35345(13) 0.0560(13) Uani 1 1 d . . . . .
H13 H 1.083133 1.049922 0.362222 0.067 Uiso 1 1 calc R U . . .
C154 C 0.7413(4) 0.4165(4) 0.17509(15) 0.0718(17) Uani 1 1 d . . . . .
H154 H 0.730499 0.450033 0.192771 0.086 Uiso 1 1 calc R U . . .
C203 C 0.1255(4) 0.8863(3) 0.09638(16) 0.0686(16) Uani 1 1 d . . . . .
H20D H 0.163006 0.917564 0.086160 0.103 Uiso 1 1 calc R U . . .
H20E H 0.142735 0.891762 0.118534 0.103 Uiso 1 1 calc R U . . .
H20F H 0.070002 0.907295 0.092220 0.103 Uiso 1 1 calc R U . . .
C82 C 0.4133(4) 0.0979(4) 0.36754(15) 0.0674(16) Uani 1 1 d . . . . .
H82A H 0.440777 0.113111 0.388247 0.101 Uiso 1 1 calc R U . . .
H82B H 0.453836 0.093170 0.353028 0.101 Uiso 1 1 calc R U . . .
H82C H 0.384862 0.045487 0.367131 0.101 Uiso 1 1 calc R U . . .
C211 C 0.1898(4) 0.5969(4) 0.22349(14) 0.0655(15) Uani 1 1 d . . . . .
H211 H 0.203584 0.646771 0.213719 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9799(5) 1.1018(5) 0.37689(15) 0.085(2) Uani 1 1 d . . . . .
H15J H 1.005724 1.138375 0.394106 0.127 Uiso 1 1 calc R U . . .
H15K H 0.965184 1.050114 0.384351 0.127 Uiso 1 1 calc R U . . .
H15L H 0.930493 1.127249 0.367413 0.127 Uiso 1 1 calc R U . . .
C208 C -0.0275(4) 0.5226(4) 0.22342(14) 0.0685(16) Uani 1 1 d . . . . .
H208 H -0.057775 0.494792 0.236355 0.082 Uiso 1 1 calc R U . . .
C158 C 0.9779(4) 0.3155(4) 0.16505(16) 0.0708(16) Uani 1 1 d . . . . .
H15A H 0.974788 0.335018 0.186508 0.106 Uiso 1 1 calc R U . . .
H15B H 0.981526 0.362273 0.152998 0.106 Uiso 1 1 calc R U . . .
H15C H 1.026447 0.281566 0.163722 0.106 Uiso 1 1 calc R U . . .
C125 C 0.3416(4) -0.0920(4) 0.14882(15) 0.0721(17) Uani 1 1 d . . . . .
H12A H 0.302651 -0.051600 0.155839 0.108 Uiso 1 1 calc R U . . .
H12B H 0.356414 -0.128893 0.164786 0.108 Uiso 1 1 calc R U . . .
H12C H 0.316526 -0.123388 0.130098 0.108 Uiso 1 1 calc R U . . .
C134 C 0.9167(4) -0.0159(4) 0.13396(16) 0.0754(18) Uani 1 1 d . . . . .
H13A H 0.926157 0.031633 0.149055 0.113 Uiso 1 1 calc R U . . .
H13B H 0.901219 0.002536 0.113546 0.113 Uiso 1 1 calc R U . . .
H13C H 0.966780 -0.047965 0.133933 0.113 Uiso 1 1 calc R U . . .
C29 C 1.0916(4) 0.6299(4) 0.32583(13) 0.0689(16) Uani 1 1 d . . . . .
H29A H 1.122696 0.579878 0.329001 0.103 Uiso 1 1 calc R U . . .
H29B H 1.127780 0.671891 0.320292 0.103 Uiso 1 1 calc R U . . .
H29C H 1.046691 0.618514 0.309273 0.103 Uiso 1 1 calc R U . . .
C94 C 0.7385(4) 0.3983(4) 0.48893(18) 0.082(2) Uani 1 1 d . . . . .
H94A H 0.777388 0.433388 0.480980 0.123 Uiso 1 1 calc R U . . .
H94B H 0.757503 0.341832 0.487444 0.123 Uiso 1 1 calc R U . . .
H94C H 0.734377 0.416656 0.510434 0.123 Uiso 1 1 calc R U . . .
C26 C 1.3371(3) 0.8730(4) 0.40627(17) 0.0717(17) Uani 1 1 d . . . . .
H26A H 1.358643 0.928954 0.409610 0.108 Uiso 1 1 calc R U . . .
H26B H 1.330669 0.855314 0.384291 0.108 Uiso 1 1 calc R U . . .
H26C H 1.375138 0.836688 0.417225 0.108 Uiso 1 1 calc R U . . .
C149 C 0.5138(3) 0.1437(4) 0.02886(16) 0.0730(17) Uani 1 1 d . . . . .
H14G H 0.491357 0.128482 0.007494 0.109 Uiso 1 1 calc R U . . .
H14H H 0.480788 0.187083 0.037677 0.109 Uiso 1 1 calc R U . . .
H14I H 0.512889 0.095982 0.040613 0.109 Uiso 1 1 calc R U . . .
C99 C 0.8272(4) 0.2664(4) 0.32729(16) 0.0755(19) Uani 1 1 d . . . . .
H99 H 0.855390 0.275771 0.310383 0.091 Uiso 1 1 calc R U . . .
C176 C 0.0500(4) 0.1842(5) 0.09799(17) 0.086(2) Uani 1 1 d . . . . .
H17A H 0.032596 0.144033 0.111032 0.130 Uiso 1 1 calc R U . . .
H17B H 0.017955 0.176420 0.077690 0.130 Uiso 1 1 calc R U . . .
H17C H 0.041260 0.239342 0.107295 0.130 Uiso 1 1 calc R U . . .
C41 C 0.5457(4) 0.8561(4) 0.42034(16) 0.0722(17) Uani 1 1 d . . . . .
H41A H 0.500396 0.874934 0.406242 0.108 Uiso 1 1 calc R U . . .
H41B H 0.548511 0.889010 0.440094 0.108 Uiso 1 1 calc R U . . .
H41C H 0.536806 0.798697 0.423342 0.108 Uiso 1 1 calc R U . . .
C220 C 0.3240(2) -0.1750(2) 0.28276(10) 0.0715(17) Uani 1 1 d G . . . .
H220 H 0.282644 -0.206892 0.289329 0.086 Uiso 1 1 calc R U . . .
C221 C 0.3492(3) -0.1939(3) 0.25407(9) 0.092(2) Uani 1 1 d G . . . .
H221 H 0.325063 -0.238695 0.241020 0.110 Uiso 1 1 calc R U . . .
C222 C 0.4098(3) -0.1471(4) 0.24446(9) 0.104(3) Uani 1 1 d G . . . .
H222 H 0.426979 -0.160050 0.224847 0.125 Uiso 1 1 calc R U . . .
C217 C 0.4451(2) -0.0815(3) 0.26355(13) 0.091(3) Uani 1 1 d G . . . .
H217 H 0.486477 -0.049600 0.256982 0.110 Uiso 1 1 calc R U . . .
C218 C 0.4199(2) -0.0626(2) 0.29224(12) 0.080(2) Uani 1 1 d G . . . .
H218 H 0.444059 -0.017796 0.305291 0.096 Uiso 1 1 calc R U . . .
C219 C 0.3594(2) -0.1094(3) 0.30185(8) 0.0625(14) Uani 1 1 d G . . . .
H219 H 0.342143 -0.096441 0.321464 0.075 Uiso 1 1 calc R U . . .
C204 C 0.0911(4) 0.7906(4) 0.05080(15) 0.0757(18) Uani 1 1 d . . . . .
H20G H 0.034206 0.808772 0.049133 0.114 Uiso 1 1 calc R U . . .
H20H H 0.093043 0.733866 0.042050 0.114 Uiso 1 1 calc R U . . .
H20I H 0.122856 0.825272 0.039582 0.114 Uiso 1 1 calc R U . . .
C150 C 0.6039(5) 0.2473(4) 0.01152(19) 0.090(2) Uani 1 1 d . . . . .
H15D H 0.659507 0.269991 0.014528 0.135 Uiso 1 1 calc R U . . .
H15E H 0.565937 0.288924 0.018426 0.135 Uiso 1 1 calc R U . . .
H15F H 0.588192 0.230410 -0.010274 0.135 Uiso 1 1 calc R U . . .
C30 C 0.9968(5) 0.5983(4) 0.36337(16) 0.084(2) Uani 1 1 d . . . . .
H30A H 0.949384 0.593148 0.347539 0.126 Uiso 1 1 calc R U . . .
H30B H 0.978771 0.617046 0.383149 0.126 Uiso 1 1 calc R U . . .
H30C H 1.023072 0.545094 0.364827 0.126 Uiso 1 1 calc R U . . .
C135 C 0.8735(4) -0.1023(5) 0.17294(14) 0.0769(18) Uani 1 1 d . . . . .
H13D H 0.922893 -0.135083 0.171692 0.115 Uiso 1 1 calc R U . . .
H13E H 0.829358 -0.136608 0.177944 0.115 Uiso 1 1 calc R U . . .
H13F H 0.884784 -0.057129 0.188946 0.115 Uiso 1 1 calc R U . . .
C27 C 1.2655(4) 0.8994(5) 0.45192(15) 0.0805(19) Uani 1 1 d . . . . .
H27A H 1.304659 0.864299 0.462963 0.121 Uiso 1 1 calc R U . . .
H27B H 1.212982 0.897435 0.460121 0.121 Uiso 1 1 calc R U . . .
H27C H 1.286359 0.955620 0.454513 0.121 Uiso 1 1 calc R U . . .
C177 C 0.1541(5) 0.0883(4) 0.08080(17) 0.083(2) Uani 1 1 d . . . . .
H17D H 0.210820 0.083919 0.076315 0.125 Uiso 1 1 calc R U . . .
H17E H 0.116969 0.077278 0.061763 0.125 Uiso 1 1 calc R U . . .
H17F H 0.143994 0.048623 0.095198 0.125 Uiso 1 1 calc R U . . .
C78 C 0.1860(4) 0.3739(4) 0.41741(15) 0.0636(15) Uani 1 1 d . . . . .
H78 H 0.215716 0.412664 0.406403 0.076 Uiso 1 1 calc R U . . .
C67 C 0.4491(4) 0.6155(5) 0.37803(15) 0.080(2) Uani 1 1 d . . . . .
H67A H 0.475007 0.565603 0.384840 0.121 Uiso 1 1 calc R U . . .
H67B H 0.432864 0.649033 0.395743 0.121 Uiso 1 1 calc R U . . .
H67C H 0.487781 0.646282 0.368201 0.121 Uiso 1 1 calc R U . . .
C38 C 0.6635(4) 0.5434(4) 0.3439(2) 0.092(3) Uani 1 1 d . . . . .
H38A H 0.648092 0.540889 0.364544 0.138 Uiso 1 1 calc R U . . .
H38B H 0.693148 0.493949 0.338101 0.138 Uiso 1 1 calc R U . . .
H38C H 0.614119 0.547564 0.329300 0.138 Uiso 1 1 calc R U . . .
C14 C 1.0778(4) 1.1659(4) 0.34794(17) 0.0756(18) Uani 1 1 d . . . . .
H14J H 1.034846 1.205366 0.342780 0.113 Uiso 1 1 calc R U . . .
H14K H 1.110761 1.156802 0.330961 0.113 Uiso 1 1 calc R U . . .
H14L H 1.112743 1.187150 0.366526 0.113 Uiso 1 1 calc R U . . .
C126 C 0.3941(5) 0.0089(5) 0.11789(15) 0.085(2) Uani 1 1 d . . . . .
H12D H 0.363902 -0.021470 0.099888 0.128 Uiso 1 1 calc R U . . .
H12E H 0.443254 0.033538 0.112035 0.128 Uiso 1 1 calc R U . . .
H12F H 0.359297 0.051928 0.125966 0.128 Uiso 1 1 calc R U . . .
C136 C 0.6287(4) -0.2664(4) 0.08618(17) 0.0722(18) Uani 1 1 d . . . . .
H136 H 0.591632 -0.228575 0.096865 0.087 Uiso 1 1 calc R U . . .
C39 C 0.7575(5) 0.6102(4) 0.31406(18) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.716379 0.594568 0.296537 0.131 Uiso 1 1 calc R U . . .
H39B H 0.800332 0.568856 0.315328 0.131 Uiso 1 1 calc R U . . .
H39C H 0.781803 0.663067 0.311427 0.131 Uiso 1 1 calc R U . . .
C162 C 0.6633(5) 0.4364(5) 0.07571(18) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.624088 0.436196 0.057100 0.138 Uiso 1 1 calc R U . . .
H16B H 0.718660 0.429523 0.070062 0.138 Uiso 1 1 calc R U . . .
H16C H 0.660070 0.488409 0.088185 0.138 Uiso 1 1 calc R U . . .
C122 C 0.6888(4) -0.0152(5) 0.25055(18) 0.084(2) Uani 1 1 d D . . . .
H12G H 0.666956 0.022061 0.266064 0.126 Uiso 0.5 1 calc R U P A 1
H12H H 0.747559 -0.022208 0.256382 0.126 Uiso 0.5 1 calc R U P A 1
H12I H 0.660972 -0.068263 0.249120 0.126 Uiso 0.5 1 calc R U P A 1
H12J H 0.688458 0.039395 0.261382 0.126 Uiso 0.5 1 calc R U P B 2
H12K H 0.742348 -0.040072 0.255464 0.126 Uiso 0.5 1 calc R U P B 2
H12L H 0.646319 -0.049125 0.256959 0.126 Uiso 0.5 1 calc R U P B 2
C70 C 0.4364(6) 0.2836(4) 0.27406(18) 0.101(3) Uani 1 1 d . . . . .
H70A H 0.419114 0.226291 0.270253 0.151 Uiso 1 1 calc R U . . .
H70B H 0.481843 0.289252 0.290687 0.151 Uiso 1 1 calc R U . . .
H70C H 0.454167 0.302071 0.255407 0.151 Uiso 1 1 calc R U . . .
C79 C 0.0952(4) 0.3740(4) 0.40463(19) 0.081(2) Uani 1 1 d . . . . .
H79A H 0.089456 0.363341 0.382255 0.121 Uiso 1 1 calc R U . . .
H79B H 0.071854 0.427278 0.410143 0.121 Uiso 1 1 calc R U . . .
H79C H 0.066191 0.331406 0.413303 0.121 Uiso 1 1 calc R U . . .
C137 C 0.6305(4) -0.3492(4) 0.1004(3) 0.110(3) Uani 1 1 d . . . . .
H13G H 0.665466 -0.387188 0.089737 0.165 Uiso 1 1 calc R U . . .
H13H H 0.574888 -0.371799 0.098364 0.165 Uiso 1 1 calc R U . . .
H13I H 0.652133 -0.340875 0.122183 0.165 Uiso 1 1 calc R U . . .
C179 C 0.4717(4) 0.2538(4) 0.1595(2) 0.084(2) Uani 1 1 d . . . . .
H17G H 0.471751 0.231128 0.179283 0.127 Uiso 1 1 calc R U . . .
H17H H 0.520995 0.287411 0.159941 0.127 Uiso 1 1 calc R U . . .
H17I H 0.471063 0.209242 0.143183 0.127 Uiso 1 1 calc R U . . .
C237 C 0.6162(3) 0.7522(4) 0.24475(12) 0.101(3) Uani 1 1 d G . . . .
H237 H 0.594438 0.792887 0.258045 0.122 Uiso 1 1 calc R U . . .
C236 C 0.5644(2) 0.6956(4) 0.22671(15) 0.113(3) Uani 1 1 d G . . . .
H236 H 0.507173 0.697662 0.227664 0.135 Uiso 1 1 calc R U . . .
C235 C 0.5963(4) 0.6361(3) 0.20726(14) 0.109(3) Uani 1 1 d G . . . .
H235 H 0.560863 0.597443 0.194924 0.130 Uiso 1 1 calc R U . . .
C240 C 0.6800(4) 0.6331(3) 0.20586(12) 0.106(3) Uani 1 1 d G . . . .
H240 H 0.701818 0.592448 0.192566 0.127 Uiso 1 1 calc R U . . .
C239 C 0.7319(3) 0.6897(3) 0.22390(13) 0.090(2) Uani 1 1 d G . . . .
H239 H 0.789085 0.687672 0.222946 0.108 Uiso 1 1 calc R U . . .
C238 C 0.7000(3) 0.7492(3) 0.24335(11) 0.100(3) Uani 1 1 d G . . . .
H238 H 0.735396 0.787892 0.255686 0.119 Uiso 1 1 calc R U . . .
C245 C 1.2275(3) 1.0046(4) 0.24182(15) 0.102(3) Uani 1 1 d G . . . .
H245 H 1.280193 0.995092 0.252147 0.123 Uiso 1 1 calc R U . . .
C246 C 1.2030(4) 0.9649(3) 0.21301(15) 0.101(3) Uani 1 1 d G . . . .
H246 H 1.238987 0.928167 0.203649 0.121 Uiso 1 1 calc R U . . .
C241 C 1.1259(4) 0.9788(3) 0.19791(10) 0.100(3) Uani 1 1 d G . . . .
H241 H 1.109134 0.951649 0.178216 0.120 Uiso 1 1 calc R U . . .
C242 C 1.0732(3) 1.0325(4) 0.21161(15) 0.102(3) Uani 1 1 d G . . . .
H242 H 1.020486 1.042056 0.201280 0.123 Uiso 1 1 calc R U . . .
C243 C 1.0977(3) 1.0723(3) 0.24041(15) 0.104(3) Uani 1 1 d G . . . .
H243 H 1.061690 1.108982 0.249778 0.125 Uiso 1 1 calc R U . . .
C244 C 1.1748(4) 1.0583(4) 0.25552(10) 0.102(3) Uani 1 1 d G . . . .
H244 H 1.191543 1.085502 0.275211 0.122 Uiso 1 1 calc R U . . .
C200 C 0.4217(4) 0.5820(4) 0.13627(17) 0.0792(19) Uani 1 1 d . . . . .
H20J H 0.407168 0.547965 0.116986 0.119 Uiso 1 1 calc R U . . .
H20K H 0.435161 0.547068 0.152985 0.119 Uiso 1 1 calc R U . . .
H20L H 0.469176 0.616346 0.134511 0.119 Uiso 1 1 calc R U . . .
C232 C 1.0109(3) 0.3939(3) 0.29809(12) 0.089(2) Uani 1 1 d G . . . .
H232 H 1.052560 0.419565 0.312575 0.106 Uiso 1 1 calc R U . . .
C231 C 0.9337(4) 0.4282(3) 0.29405(12) 0.092(2) Uani 1 1 d G . . . .
H231 H 0.922529 0.477282 0.305783 0.111 Uiso 1 1 calc R U . . .
C230 C 0.8727(3) 0.3906(4) 0.27285(13) 0.094(2) Uani 1 1 d G . . . .
H230 H 0.819947 0.414082 0.270095 0.112 Uiso 1 1 calc R U . . .
C229 C 0.8890(4) 0.3188(4) 0.25569(11) 0.108(3) Uani 1 1 d G . . . .
H229 H 0.847395 0.293164 0.241198 0.129 Uiso 1 1 calc R U . . .
C234 C 0.9663(5) 0.2845(3) 0.25972(13) 0.111(3) Uani 1 1 d G . . . .
H234 H 0.977426 0.235446 0.247990 0.134 Uiso 1 1 calc R U . . .
C233 C 1.0272(3) 0.3221(4) 0.28092(14) 0.115(3) Uani 1 1 d G . . . .
H233 H 1.080010 0.298645 0.283678 0.138 Uiso 1 1 calc R U . . .
C212 C 0.2426(5) 0.5308(5) 0.21187(18) 0.090(2) Uani 1 1 d . . . . .
H21A H 0.300164 0.547186 0.216967 0.135 Uiso 1 1 calc R U . . .
H21B H 0.229700 0.520771 0.189567 0.135 Uiso 1 1 calc R U . . .
H21C H 0.232852 0.480747 0.221415 0.135 Uiso 1 1 calc R U . . .
C213 C 0.2114(5) 0.6167(5) 0.25771(17) 0.092(2) Uani 1 1 d . . . . .
H21D H 0.204398 0.567743 0.268243 0.138 Uiso 1 1 calc R U . . .
H21E H 0.175388 0.659709 0.264972 0.138 Uiso 1 1 calc R U . . .
H21F H 0.268341 0.635567 0.262047 0.138 Uiso 1 1 calc R U . . .
C180 C 0.4015(4) 0.3790(5) 0.1768(2) 0.091(2) Uani 1 1 d . . . . .
H18G H 0.354080 0.413584 0.172069 0.137 Uiso 1 1 calc R U . . .
H18H H 0.451795 0.410074 0.176110 0.137 Uiso 1 1 calc R U . . .
H18I H 0.401238 0.360975 0.197389 0.137 Uiso 1 1 calc R U . . .
C80 C 0.1934(5) 0.4047(4) 0.45072(17) 0.086(2) Uani 1 1 d . . . . .
H80A H 0.157314 0.372680 0.461243 0.128 Uiso 1 1 calc R U . . .
H80B H 0.177623 0.462227 0.452650 0.128 Uiso 1 1 calc R U . . .
H80C H 0.250055 0.399440 0.460014 0.128 Uiso 1 1 calc R U . . .
C18 C 0.9196(5) 0.7825(5) 0.2680(2) 0.105(3) Uani 1 1 d . . . . .
H18J H 0.887960 0.783180 0.285372 0.157 Uiso 1 1 calc R U . . .
H18K H 0.934765 0.726313 0.261950 0.157 Uiso 1 1 calc R U . . .
H18L H 0.886581 0.804758 0.250675 0.157 Uiso 1 1 calc R U . . .
C71 C 0.2917(5) 0.3261(5) 0.25832(16) 0.092(2) Uani 1 1 d . . . . .
H71A H 0.306679 0.344932 0.239281 0.138 Uiso 1 1 calc R U . . .
H71B H 0.246622 0.359029 0.265082 0.138 Uiso 1 1 calc R U . . .
H71C H 0.274658 0.268702 0.254718 0.138 Uiso 1 1 calc R U . . .
C17 C 1.0493(6) 0.8287(5) 0.25129(18) 0.106(3) Uani 1 1 d . . . . .
H17J H 1.020635 0.852500 0.233431 0.159 Uiso 1 1 calc R U . . .
H17K H 1.061928 0.771616 0.245617 0.159 Uiso 1 1 calc R U . . .
H17L H 1.100132 0.859244 0.258334 0.159 Uiso 1 1 calc R U . . .
C161 C 0.5534(4) 0.3695(6) 0.09800(18) 0.101(3) Uani 1 1 d . . . . .
H16D H 0.542060 0.419120 0.110709 0.152 Uiso 1 1 calc R U . . .
H16E H 0.539649 0.321514 0.108075 0.152 Uiso 1 1 calc R U . . .
H16F H 0.520315 0.368917 0.077938 0.152 Uiso 1 1 calc R U . . .
C138 C 0.5951(5) -0.2803(5) 0.0529(2) 0.104(3) Uani 1 1 d . . . . .
H13J H 0.599500 -0.229656 0.043042 0.157 Uiso 1 1 calc R U . . .
H13K H 0.537609 -0.297128 0.051041 0.157 Uiso 1 1 calc R U . . .
H13L H 0.626407 -0.323149 0.042792 0.157 Uiso 1 1 calc R U . . .
C216 C -0.1014(6) 0.5509(5) 0.12490(18) 0.108(3) Uani 1 1 d . . . . .
H21G H -0.131305 0.511446 0.134819 0.162 Uiso 1 1 calc R U . . .
H21H H -0.055405 0.523760 0.116262 0.162 Uiso 1 1 calc R U . . .
H21I H -0.138171 0.572723 0.108466 0.162 Uiso 1 1 calc R U . . .
C215 C -0.1436(6) 0.6699(5) 0.1556(2) 0.116(3) Uani 1 1 d . . . . .
H21J H -0.172904 0.687751 0.136668 0.175 Uiso 1 1 calc R U . . .
H21K H -0.124717 0.717771 0.169481 0.175 Uiso 1 1 calc R U . . .
H21L H -0.180340 0.636977 0.165486 0.175 Uiso 1 1 calc R U . . .
C159 C 0.8949(5) 0.1954(5) 0.1711(3) 0.112(3) Uani 1 1 d . . . . .
H15G H 0.944769 0.162825 0.171586 0.168 Uiso 1 1 calc R U . . .
H15H H 0.848000 0.161593 0.161780 0.168 Uiso 1 1 calc R U . . .
H15I H 0.886628 0.215511 0.192097 0.168 Uiso 1 1 calc R U . . .
C226 C 0.6380(4) 0.2816(4) 0.22966(13) 0.116(3) Uani 1 1 d G . . . .
H226 H 0.639148 0.237301 0.214377 0.139 Uiso 1 1 calc R U . . .
C227 C 0.6160(4) 0.3588(4) 0.22128(14) 0.119(3) Uani 1 1 d G . . . .
H227 H 0.602083 0.367214 0.200263 0.143 Uiso 1 1 calc R U . . .
C228 C 0.6143(4) 0.4237(3) 0.2436(2) 0.122(3) Uani 1 1 d G . . . .
H228 H 0.599283 0.476429 0.237910 0.146 Uiso 1 1 calc R U . . .
C223 C 0.6347(5) 0.4114(4) 0.27439(18) 0.143(4) Uani 1 1 d G . . . .
H223 H 0.633548 0.455733 0.289671 0.172 Uiso 1 1 calc R U . . .
C224 C 0.6567(4) 0.3342(5) 0.28277(12) 0.122(3) Uani 1 1 d G . . . .
H224 H 0.670613 0.325820 0.303786 0.146 Uiso 1 1 calc R U . . .
C225 C 0.6584(4) 0.2693(3) 0.26041(15) 0.116(3) Uani 1 1 d G . . . .
H225 H 0.673413 0.216604 0.266140 0.139 Uiso 1 1 calc R U . . .
C1A C 0.6751(9) 0.0194(11) 0.2201(4) 0.092(10) Uani 0.5 1 d D . P C 1
H1A H 0.705917 -0.012671 0.205051 0.110 Uiso 0.5 1 calc R U P C 1
C1B C 0.7063(13) 0.1104(14) 0.2248(5) 0.160(12) Uani 0.5 1 d D . P C 1
H1BA H 0.688731 0.137581 0.206257 0.241 Uiso 0.5 1 calc R U P C 1
H1BB H 0.766083 0.111542 0.228785 0.241 Uiso 0.5 1 calc R U P C 1
H1BC H 0.683452 0.138802 0.242257 0.241 Uiso 0.5 1 calc R U P C 1
C102 C 0.8119(3) 0.3644(3) 0.40709(12) 0.0502(12) Uani 1 1 d . . . . .
H102 H 0.765854 0.356160 0.419318 0.060 Uiso 1 1 calc R U . . .
C104 C 0.8136(6) 0.4530(4) 0.40163(18) 0.106(3) Uani 1 1 d . . . . .
H10I H 0.861699 0.464421 0.391664 0.159 Uiso 1 1 calc R U . . .
H10J H 0.816067 0.486382 0.421270 0.159 Uiso 1 1 calc R U . . .
H10K H 0.763964 0.466080 0.388393 0.159 Uiso 1 1 calc R U . . .
C103 C 0.8894(6) 0.3439(5) 0.4263(2) 0.123(4) Uani 1 1 d . . . . .
H10L H 0.887902 0.286355 0.430313 0.185 Uiso 1 1 calc R U . . .
H10M H 0.894805 0.378275 0.445736 0.185 Uiso 1 1 calc R U . . .
H10N H 0.936129 0.353616 0.415296 0.185 Uiso 1 1 calc R U . . .
C121 C 0.6725(6) -0.0090(9) 0.2166(2) 0.038(3) Uani 0.5 1 d D . P C 2
H121 H 0.680393 -0.063317 0.205349 0.045 Uiso 0.5 1 calc R U P C 2
C1C C 0.7358(6) 0.0547(6) 0.2085(2) 0.041(2) Uani 0.5 1 d D . P C 2
H1CA H 0.727456 0.060027 0.186369 0.061 Uiso 0.5 1 calc R U P C 2
H1CB H 0.791489 0.035889 0.214331 0.061 Uiso 0.5 1 calc R U P C 2
H1CC H 0.727851 0.107730 0.219623 0.061 Uiso 0.5 1 calc R U P C 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
Ge4 Cl4 2.2558(16) . ?
Ge4 O4 1.762(3) . ?
Ge2 Cl2 2.2614(16) . ?
Ge2 O2 1.756(3) . ?
Ge1 Cl1 2.2583(17) . ?
Ge1 O1 1.743(3) . ?
Ge3 Cl3 2.2538(17) . ?
Ge3 O3 1.763(3) . ?
O4 B10 1.374(6) . ?
O2 B4 1.362(6) . ?
O3 B7 1.360(6) . ?
O1 B1 1.370(6) . ?
N11 C84 1.401(6) . ?
N11 C59 1.425(6) . ?
N11 B6 1.451(6) . ?
N7 C55 1.477(5) . ?
N7 B5 1.434(6) . ?
N7 B4 1.443(6) . ?
N22 C181 1.422(6) . ?
N22 C166 1.425(6) . ?
N22 B11 1.441(6) . ?
N19 C163 1.485(5) . ?
N19 B11 1.421(6) . ?
N19 B10 1.432(6) . ?
N2 C1 1.477(5) . ?
N2 B3 1.429(6) . ?
N2 B1 1.431(6) . ?
N12 C60 1.416(6) . ?
N12 C96 1.429(6) . ?
N12 B6 1.431(6) . ?
N17 C151 1.429(6) . ?
N17 C114 1.408(6) . ?
N17 B9 1.445(6) . ?
N3 C43 1.438(5) . ?
N3 C5 1.411(6) . ?
N3 B2 1.442(6) . ?
N1 C2 1.477(5) . ?
N1 B2 1.438(6) . ?
N1 B1 1.442(6) . ?
N21 C169 1.437(6) . ?
N21 C165 1.399(6) . ?
N21 B11 1.452(6) . ?
N9 C72 1.425(6) . ?
N9 C57 1.412(6) . ?
N9 B5 1.454(6) . ?
N24 C193 1.432(6) . ?
N24 C168 1.408(6) . ?
N24 B12 1.458(6) . ?
N20 C164 1.476(6) . ?
N20 B10 1.439(6) . ?
N20 B12 1.431(6) . ?
N14 C110 1.474(6) . ?
N14 B9 1.443(6) . ?
N14 B7 1.432(6) . ?
N16 C127 1.428(6) . ?
N16 B8 1.463(6) . ?
N16 C111 1.410(6) . ?
N6 C7 1.427(6) . ?
N6 C4 1.403(6) . ?
N6 B3 1.455(6) . ?
N15 C112 1.408(6) . ?
N15 C115 1.412(4) . ?
N15 B8 1.443(6) . ?
N13 C109 1.470(6) . ?
N13 B8 1.430(6) . ?
N13 B7 1.453(6) . ?
N4 C31 1.426(5) . ?
N4 C6 1.408(6) . ?
N4 B2 1.440(6) . ?
N18 C113 1.407(6) . ?
N18 C139 1.431(6) . ?
N18 B9 1.432(6) . ?
N10 C61 1.435(6) . ?
N10 C58 1.400(6) . ?
N10 B5 1.452(6) . ?
N5 C19 1.428(6) . ?
N5 C3 1.402(6) . ?
N5 B3 1.451(6) . ?
N23 C205 1.438(6) . ?
N23 C167 1.401(6) . ?
N23 B12 1.433(6) . ?
N8 C56 1.480(5) . ?
N8 B6 1.430(6) . ?
N8 B4 1.436(6) . ?
C84 C89 1.413(6) . ?
C84 C85 1.402(6) . ?
C145 H145 1.0000 . ?
C145 C140 1.518(6) . ?
C145 C147 1.531(6) . ?
C145 C146 1.526(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.328(7) . ?
C73 C72 1.407(6) . ?
C73 C74 1.389(7) . ?
C73 C81 1.513(7) . ?
C169 C174 1.397(7) . ?
C169 C170 1.392(7) . ?
C96 C101 1.393(7) . ?
C96 C97 1.408(7) . ?
C151 C156 1.397(7) . ?
C151 C152 1.393(7) . ?
C181 C182 1.401(6) . ?
C181 C186 1.405(6) . ?
C43 C44 1.402(6) . ?
C43 C48 1.393(6) . ?
C44 C45 1.394(6) . ?
C44 C49 1.506(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.515(6) . ?
C166 H166 0.9500 . ?
C166 C165 1.333(7) . ?
C59 H59 0.9500 . ?
C187 H187 1.0000 . ?
C187 C182 1.509(6) . ?
C187 C188 1.524(6) . ?
C187 C189 1.524(7) . ?
C48 C47 1.398(7) . ?
C48 C52 1.516(6) . ?
C61 C62 1.385(7) . ?
C61 C108 1.370(7) . ?
C19 C20 1.398(6) . ?
C19 C24 1.398(7) . ?
C72 C77 1.403(7) . ?
C32 C31 1.384(7) . ?
C32 C37 1.515(7) . ?
C32 C33 1.400(7) . ?
C193 C194 1.402(7) . ?
C193 C198 1.392(7) . ?
C164 H16G 0.9900 . ?
C164 H16H 0.9900 . ?
C164 C163 1.510(6) . ?
C174 C173 1.393(7) . ?
C174 C178 1.513(7) . ?
C170 C175 1.521(7) . ?
C170 C171 1.400(7) . ?
C90 H90 1.0000 . ?
C90 C89 1.506(6) . ?
C90 C91 1.526(6) . ?
C90 C92 1.525(6) . ?
C163 H16I 0.9900 . ?
C163 H16J 0.9900 . ?
C62 C63 1.400(7) . ?
C62 C66 1.513(7) . ?
C156 C160 1.505(8) . ?
C156 C155 1.388(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.513(6) . ?
C89 C88 1.386(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.321(6) . ?
C182 C183 1.396(6) . ?
C7 C12 1.399(7) . ?
C7 C8 1.394(7) . ?
C188 H18A 0.9800 . ?
C188 H18B 0.9800 . ?
C188 H18C 0.9800 . ?
C140 C139 1.385(6) . ?
C140 C141 1.393(7) . ?
C186 C185 1.387(7) . ?
C186 C190 1.520(6) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C31 C36 1.415(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.331(7) . ?
C85 C86 1.387(7) . ?
C85 C93 1.527(6) . ?
C194 C195 1.392(7) . ?
C194 C199 1.506(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(7) . ?
C6 H6 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C109 1.514(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.336(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.381(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(8) . ?
C101 C105 1.511(7) . ?
C101 C100 1.383(7) . ?
C205 C210 1.384(8) . ?
C205 C206 1.408(7) . ?
C112 H112 0.9500 . ?
C112 C111 1.317(8) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C165 H165 0.9500 . ?
C36 C40 1.514(7) . ?
C36 C35 1.389(7) . ?
C49 H49 1.0000 . ?
C49 C51 1.524(6) . ?
C49 C50 1.519(6) . ?
C185 H185 0.9500 . ?
C185 C184 1.393(7) . ?
C4 H4 0.9500 . ?
C12 C11 1.393(7) . ?
C12 C16 1.527(7) . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C190 H190 1.0000 . ?
C190 C192 1.541(7) . ?
C190 C191 1.517(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(7) . ?
C88 H88 0.9500 . ?
C88 C87 1.371(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.376(8) . ?
C183 H183 0.9500 . ?
C183 C184 1.374(7) . ?
C114 H114 0.9500 . ?
C114 C113 1.327(7) . ?
C113 H113 0.9500 . ?
C175 H175 1.0000 . ?
C175 C176 1.514(8) . ?
C175 C177 1.504(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(8) . ?
C9 C8 1.388(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C127 C128 1.403(6) . ?
C127 C132 1.407(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.372(7) . ?
C139 C144 1.408(6) . ?
C81 H81 1.0000 . ?
C81 C83 1.526(7) . ?
C81 C82 1.526(7) . ?
C93 H93 1.0000 . ?
C93 C95 1.514(8) . ?
C93 C94 1.510(8) . ?
C37 H37 1.0000 . ?
C37 C38 1.500(8) . ?
C37 C39 1.527(9) . ?
C189 H18D 0.9800 . ?
C189 H18E 0.9800 . ?
C189 H18F 0.9800 . ?
C184 H184 0.9500 . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C141 H141 0.9500 . ?
C141 C142 1.380(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.367(8) . ?
C10 H10 0.9500 . ?
C52 H52 1.0000 . ?
C52 C54 1.516(7) . ?
C52 C53 1.516(7) . ?
C195 H195 0.9500 . ?
C195 C196 1.371(8) . ?
C173 H173 0.9500 . ?
C173 C172 1.384(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.396(7) . ?
C143 C142 1.359(7) . ?
C65 H65 0.9500 . ?
C65 C108 1.401(8) . ?
C65 C64 1.365(8) . ?
C144 C148 1.508(7) . ?
C108 C69 1.527(8) . ?
C97 C98 1.387(7) . ?
C97 C102 1.507(7) . ?
C20 C21 1.397(7) . ?
C20 C25 1.547(7) . ?
C46 H46 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.350(8) . ?
C8 C13 1.510(7) . ?
C40 H40 1.0000 . ?
C40 C42 1.518(7) . ?
C40 C41 1.516(7) . ?
C198 C197 1.403(7) . ?
C198 C202 1.536(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.330(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C64 H64 0.9500 . ?
C171 H171 0.9500 . ?
C171 C172 1.363(8) . ?
C152 C153 1.385(8) . ?
C152 C157 1.526(8) . ?
C148 H148 1.0000 . ?
C148 C149 1.506(8) . ?
C148 C150 1.529(8) . ?
C199 H199 1.0000 . ?
C199 C201 1.536(8) . ?
C199 C200 1.516(8) . ?
C210 C214 1.525(8) . ?
C210 C209 1.395(7) . ?
C24 C23 1.392(7) . ?
C24 C28 1.512(7) . ?
C168 H168 0.9500 . ?
C206 C207 1.401(7) . ?
C206 C211 1.527(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C128 C133 1.511(7) . ?
C128 C129 1.386(7) . ?
C58 H58 0.9500 . ?
C124 H124 1.0000 . ?
C124 C120 1.527(5) . ?
C124 C125 1.526(8) . ?
C124 C126 1.506(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.407(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.373(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.358(8) . ?
C196 H196 0.9500 . ?
C196 C197 1.367(8) . ?
C142 H142 0.9500 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C117 C118 1.3900 . ?
C116 C115 1.3900 . ?
C116 C1A 1.539(14) . ?
C116 C121 1.563(11) . ?
C115 C120 1.3900 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C118 1.3900 . ?
C118 H118 0.9500 . ?
C172 H172 0.9500 . ?
C160 H160 1.0000 . ?
C160 C162 1.500(8) . ?
C160 C161 1.516(8) . ?
C192 H19A 0.9800 . ?
C192 H19B 0.9800 . ?
C192 H19C 0.9800 . ?
C178 H178 1.0000 . ?
C178 C179 1.496(8) . ?
C178 C180 1.513(8) . ?
C77 C78 1.528(8) . ?
C87 H87 0.9500 . ?
C197 H197 0.9500 . ?
C22 H22 0.9500 . ?
C16 H16 1.0000 . ?
C16 C18 1.490(9) . ?
C16 C17 1.524(9) . ?
C105 H105 1.0000 . ?
C105 C106 1.528(7) . ?
C105 C107 1.525(8) . ?
C34 H34 0.9500 . ?
C111 H111 0.9500 . ?
C66 H66 1.0000 . ?
C66 C68 1.539(7) . ?
C66 C67 1.516(8) . ?
C133 H133 1.0000 . ?
C133 C134 1.526(7) . ?
C133 C135 1.522(8) . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C155 H155 0.9500 . ?
C155 C154 1.351(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C132 C131 1.403(8) . ?
C132 C136 1.525(8) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C153 H153 0.9500 . ?
C153 C154 1.387(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.510(8) . ?
C28 C30 1.522(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C98 H98 0.9500 . ?
C98 C99 1.357(9) . ?
C214 H214 1.0000 . ?
C214 C216 1.490(10) . ?
C214 C215 1.528(9) . ?
C207 H207 0.9500 . ?
C207 C208 1.357(9) . ?
C129 H129 0.9500 . ?
C129 C130 1.383(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C131 H131 0.9500 . ?
C131 C130 1.369(8) . ?
C209 H209 0.9500 . ?
C209 C208 1.376(9) . ?
C130 H130 0.9500 . ?
C202 H202 1.0000 . ?
C202 C203 1.525(8) . ?
C202 C204 1.517(8) . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.534(8) . ?
C25 C27 1.510(8) . ?
C69 H69 1.0000 . ?
C69 C70 1.515(11) . ?
C69 C71 1.529(10) . ?
C157 H157 1.0000 . ?
C157 C158 1.493(8) . ?
C157 C159 1.495(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C100 H100 0.9500 . ?
C100 C99 1.382(9) . ?
C13 H13 1.0000 . ?
C13 C15 1.511(9) . ?
C13 C14 1.520(8) . ?
C154 H154 0.9500 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C211 H211 1.0000 . ?
C211 C212 1.489(10) . ?
C211 C213 1.514(9) . ?
C15 H15J 0.9800 . ?
C15 H15K 0.9800 . ?
C15 H15L 0.9800 . ?
C208 H208 0.9500 . ?
C158 H15A 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H15C 0.9800 . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C99 H99 0.9500 . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C220 H220 0.9500 . ?
C220 C221 1.3900 . ?
C220 C219 1.3900 . ?
C221 H221 0.9500 . ?
C221 C222 1.3900 . ?
C222 H222 0.9500 . ?
C222 C217 1.3900 . ?
C217 H217 0.9500 . ?
C217 C218 1.3900 . ?
C218 H218 0.9500 . ?
C218 C219 1.3900 . ?
C219 H219 0.9500 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C177 H17F 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.533(9) . ?
C78 C80 1.502(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 H14J 0.9800 . ?
C14 H14K 0.9800 . ?
C14 H14L 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C136 H136 1.0000 . ?
C136 C137 1.550(11) . ?
C136 C138 1.503(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C122 C1A 1.498(15) . ?
C122 C121 1.501(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C237 H237 0.9500 . ?
C237 C236 1.3900 . ?
C237 C238 1.3900 . ?
C236 H236 0.9500 . ?
C236 C235 1.3900 . ?
C235 H235 0.9500 . ?
C235 C240 1.3900 . ?
C240 H240 0.9500 . ?
C240 C239 1.3900 . ?
C239 H239 0.9500 . ?
C239 C238 1.3900 . ?
C238 H238 0.9500 . ?
C245 H245 0.9500 . ?
C245 C246 1.3900 . ?
C245 C244 1.3900 . ?
C246 H246 0.9500 . ?
C246 C241 1.3900 . ?
C241 H241 0.9500 . ?
C241 C242 1.3900 . ?
C242 H242 0.9500 . ?
C242 C243 1.3900 . ?
C243 H243 0.9500 . ?
C243 C244 1.3900 . ?
C244 H244 0.9500 . ?
C200 H20J 0.9800 . ?
C200 H20K 0.9800 . ?
C200 H20L 0.9800 . ?
C232 H232 0.9500 . ?
C232 C231 1.3900 . ?
C232 C233 1.3900 . ?
C231 H231 0.9500 . ?
C231 C230 1.3900 . ?
C230 H230 0.9500 . ?
C230 C229 1.3900 . ?
C229 H229 0.9500 . ?
C229 C234 1.3900 . ?
C234 H234 0.9500 . ?
C234 C233 1.3900 . ?
C233 H233 0.9500 . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C180 H18G 0.9800 . ?
C180 H18H 0.9800 . ?
C180 H18I 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C18 H18J 0.9800 . ?
C18 H18K 0.9800 . ?
C18 H18L 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C17 H17J 0.9800 . ?
C17 H17K 0.9800 . ?
C17 H17L 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
C216 H21G 0.9800 . ?
C216 H21H 0.9800 . ?
C216 H21I 0.9800 . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C226 H226 0.9500 . ?
C226 C227 1.3900 . ?
C226 C225 1.3900 . ?
C227 H227 0.9500 . ?
C227 C228 1.3900 . ?
C228 H228 0.9500 . ?
C228 C223 1.3900 . ?
C223 H223 0.9500 . ?
C223 C224 1.3900 . ?
C224 H224 0.9500 . ?
C224 C225 1.3900 . ?
C225 H225 0.9500 . ?
C1A H1A 1.0000 . ?
C1A C1B 1.571(18) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C102 H102 1.0000 . ?
C102 C104 1.501(8) . ?
C102 C103 1.498(8) . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C121 H121 1.0000 . ?
C121 C1C 1.574(14) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 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
O4 Ge4 Cl4 97.84(11) . . ?
O2 Ge2 Cl2 97.88(11) . . ?
O1 Ge1 Cl1 97.62(12) . . ?
O3 Ge3 Cl3 98.40(11) . . ?
B10 O4 Ge4 130.1(3) . . ?
B4 O2 Ge2 132.6(3) . . ?
B7 O3 Ge3 131.2(3) . . ?
B1 O1 Ge1 133.3(3) . . ?
C84 N11 C59 118.8(4) . . ?
C84 N11 B6 133.9(4) . . ?
C59 N11 B6 106.6(4) . . ?
B5 N7 C55 121.1(4) . . ?
B5 N7 B4 132.8(4) . . ?
B4 N7 C55 105.8(3) . . ?
C181 N22 C166 118.6(3) . . ?
C181 N22 B11 132.7(4) . . ?
C166 N22 B11 107.7(4) . . ?
B11 N19 C163 121.9(4) . . ?
B11 N19 B10 130.0(4) . . ?
B10 N19 C163 106.1(3) . . ?
B3 N2 C1 121.3(3) . . ?
B3 N2 B1 132.9(4) . . ?
B1 N2 C1 105.8(3) . . ?
C60 N12 C96 119.1(4) . . ?
C60 N12 B6 108.2(4) . . ?
C96 N12 B6 131.3(4) . . ?
C151 N17 B9 130.6(4) . . ?
C114 N17 C151 120.6(4) . . ?
C114 N17 B9 107.7(4) . . ?
C43 N3 B2 133.2(4) . . ?
C5 N3 C43 118.3(3) . . ?
C5 N3 B2 107.8(3) . . ?
B2 N1 C2 121.4(3) . . ?
B2 N1 B1 130.4(4) . . ?
B1 N1 C2 105.8(3) . . ?
C169 N21 B11 129.2(4) . . ?
C165 N21 C169 121.6(4) . . ?
C165 N21 B11 108.5(4) . . ?
C72 N9 B5 136.7(4) . . ?
C57 N9 C72 116.3(4) . . ?
C57 N9 B5 107.0(4) . . ?
C193 N24 B12 136.2(4) . . ?
C168 N24 C193 116.3(4) . . ?
C168 N24 B12 107.3(4) . . ?
B10 N20 C164 105.2(3) . . ?
B12 N20 C164 120.9(4) . . ?
B12 N20 B10 133.9(4) . . ?
B9 N14 C110 121.2(4) . . ?
B7 N14 C110 107.4(3) . . ?
B7 N14 B9 130.0(4) . . ?
C127 N16 B8 136.0(4) . . ?
C111 N16 C127 116.5(4) . . ?
C111 N16 B8 107.5(4) . . ?
C7 N6 B3 133.1(4) . . ?
C4 N6 C7 117.7(4) . . ?
C4 N6 B3 108.5(4) . . ?
C112 N15 C115 117.9(4) . . ?
C112 N15 B8 108.3(4) . . ?
C115 N15 B8 133.0(4) . . ?
B8 N13 C109 122.0(4) . . ?
B8 N13 B7 133.3(4) . . ?
B7 N13 C109 104.5(4) . . ?
C31 N4 B2 129.9(4) . . ?
C6 N4 C31 120.2(3) . . ?
C6 N4 B2 108.1(4) . . ?
C113 N18 C139 119.5(4) . . ?
C113 N18 B9 107.8(4) . . ?
C139 N18 B9 131.7(4) . . ?
C61 N10 B5 132.5(4) . . ?
C58 N10 C61 117.6(4) . . ?
C58 N10 B5 108.1(4) . . ?
C19 N5 B3 134.7(4) . . ?
C3 N5 C19 117.9(4) . . ?
C3 N5 B3 107.2(4) . . ?
C167 N23 C205 118.1(4) . . ?
C167 N23 B12 108.4(4) . . ?
B12 N23 C205 133.2(4) . . ?
B6 N8 C56 121.2(4) . . ?
B6 N8 B4 130.4(4) . . ?
B4 N8 C56 106.5(3) . . ?
N11 C84 C89 119.8(4) . . ?
N11 C84 C85 119.5(4) . . ?
C85 C84 C89 120.7(4) . . ?
C140 C145 H145 107.8 . . ?
C140 C145 C147 110.2(4) . . ?
C140 C145 C146 112.5(4) . . ?
C147 C145 H145 107.8 . . ?
C146 C145 H145 107.8 . . ?
C146 C145 C147 110.4(4) . . ?
N12 C60 H60 125.3 . . ?
C59 C60 N12 109.4(4) . . ?
C59 C60 H60 125.3 . . ?
C72 C73 C81 121.6(4) . . ?
C74 C73 C72 118.2(4) . . ?
C74 C73 C81 120.1(4) . . ?
C174 C169 N21 119.8(4) . . ?
C170 C169 N21 118.3(4) . . ?
C170 C169 C174 121.9(4) . . ?
C101 C96 N12 119.6(4) . . ?
C101 C96 C97 121.9(4) . . ?
C97 C96 N12 118.5(4) . . ?
C156 C151 N17 118.4(4) . . ?
C152 C151 N17 119.7(4) . . ?
C152 C151 C156 121.9(5) . . ?
C182 C181 N22 119.3(4) . . ?
C182 C181 C186 121.2(4) . . ?
C186 C181 N22 119.4(4) . . ?
C44 C43 N3 118.6(4) . . ?
C48 C43 N3 119.3(4) . . ?
C48 C43 C44 122.0(4) . . ?
C43 C44 C49 122.5(4) . . ?
C45 C44 C43 117.5(4) . . ?
C45 C44 C49 120.0(4) . . ?
N7 C55 H55A 110.8 . . ?
N7 C55 H55B 110.8 . . ?
N7 C55 C56 104.8(3) . . ?
H55A C55 H55B 108.9 . . ?
C56 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
N22 C166 H166 125.1 . . ?
C165 C166 N22 109.7(4) . . ?
C165 C166 H166 125.1 . . ?
N11 C59 H59 124.8 . . ?
C60 C59 N11 110.4(4) . . ?
C60 C59 H59 124.8 . . ?
C182 C187 H187 107.8 . . ?
C182 C187 C188 110.7(4) . . ?
C182 C187 C189 112.5(4) . . ?
C188 C187 H187 107.8 . . ?
C189 C187 H187 107.8 . . ?
C189 C187 C188 110.2(4) . . ?
C43 C48 C47 117.7(4) . . ?
C43 C48 C52 121.6(4) . . ?
C47 C48 C52 120.4(4) . . ?
C62 C61 N10 119.4(4) . . ?
C108 C61 N10 117.8(4) . . ?
C108 C61 C62 122.8(4) . . ?
C20 C19 N5 119.2(4) . . ?
C24 C19 N5 119.3(4) . . ?
C24 C19 C20 121.1(4) . . ?
C73 C72 N9 119.2(4) . . ?
C77 C72 N9 120.1(4) . . ?
C77 C72 C73 120.5(4) . . ?
C31 C32 C37 121.5(4) . . ?
C31 C32 C33 118.3(5) . . ?
C33 C32 C37 120.2(5) . . ?
C194 C193 N24 118.3(4) . . ?
C198 C193 N24 119.7(4) . . ?
C198 C193 C194 121.8(4) . . ?
N20 C164 H16G 110.8 . . ?
N20 C164 H16H 110.8 . . ?
N20 C164 C163 105.0(3) . . ?
H16G C164 H16H 108.8 . . ?
C163 C164 H16G 110.8 . . ?
C163 C164 H16H 110.8 . . ?
C169 C174 C178 121.7(4) . . ?
C173 C174 C169 118.0(5) . . ?
C173 C174 C178 120.3(4) . . ?
C169 C170 C175 121.4(4) . . ?
C169 C170 C171 117.6(5) . . ?
C171 C170 C175 121.0(5) . . ?
C89 C90 H90 107.9 . . ?
C89 C90 C91 110.3(4) . . ?
C89 C90 C92 112.6(4) . . ?
C91 C90 H90 107.9 . . ?
C92 C90 H90 107.9 . . ?
C92 C90 C91 110.0(4) . . ?
N19 C163 C164 104.1(3) . . ?
N19 C163 H16I 110.9 . . ?
N19 C163 H16J 110.9 . . ?
C164 C163 H16I 110.9 . . ?
C164 C163 H16J 110.9 . . ?
H16I C163 H16J 108.9 . . ?
C61 C62 C63 117.4(5) . . ?
C61 C62 C66 122.5(4) . . ?
C63 C62 C66 120.1(4) . . ?
C151 C156 C160 121.7(4) . . ?
C155 C156 C151 117.4(5) . . ?
C155 C156 C160 121.0(5) . . ?
N1 C2 H2A 110.8 . . ?
N1 C2 H2B 110.8 . . ?
N1 C2 C1 104.9(3) . . ?
H2A C2 H2B 108.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
C84 C89 C90 121.3(4) . . ?
C88 C89 C84 117.9(4) . . ?
C88 C89 C90 120.8(4) . . ?
N3 C5 H5 125.1 . . ?
C6 C5 N3 109.9(4) . . ?
C6 C5 H5 125.1 . . ?
C181 C182 C187 122.2(4) . . ?
C183 C182 C181 118.1(4) . . ?
C183 C182 C187 119.6(4) . . ?
C12 C7 N6 118.3(4) . . ?
C8 C7 N6 119.9(4) . . ?
C8 C7 C12 121.8(4) . . ?
C187 C188 H18A 109.5 . . ?
C187 C188 H18B 109.5 . . ?
C187 C188 H18C 109.5 . . ?
H18A C188 H18B 109.5 . . ?
H18A C188 H18C 109.5 . . ?
H18B C188 H18C 109.5 . . ?
C139 C140 C145 121.9(4) . . ?
C139 C140 C141 118.4(4) . . ?
C141 C140 C145 119.6(4) . . ?
C181 C186 C190 120.3(4) . . ?
C185 C186 C181 118.3(4) . . ?
C185 C186 C190 121.2(4) . . ?
N2 C1 C2 104.9(4) . . ?
N2 C1 H1B 110.8 . . ?
N2 C1 H1C 110.8 . . ?
C2 C1 H1B 110.8 . . ?
C2 C1 H1C 110.8 . . ?
H1B C1 H1C 108.8 . . ?
C32 C31 N4 120.7(4) . . ?
C32 C31 C36 121.3(4) . . ?
C36 C31 N4 117.9(4) . . ?
N5 C3 H3 124.4 . . ?
C4 C3 N5 111.3(4) . . ?
C4 C3 H3 124.4 . . ?
C84 C85 C93 120.8(4) . . ?
C86 C85 C84 118.5(4) . . ?
C86 C85 C93 120.6(4) . . ?
C193 C194 C199 121.6(4) . . ?
C195 C194 C193 117.0(5) . . ?
C195 C194 C199 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.3(4) . . ?
C46 C45 H45 119.3 . . ?
N4 C6 H6 125.1 . . ?
C5 C6 N4 109.8(4) . . ?
C5 C6 H6 125.1 . . ?
N8 C56 C55 104.9(3) . . ?
N8 C56 H56A 110.8 . . ?
N8 C56 H56B 110.8 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.8 . . ?
N14 C110 H11A 111.1 . . ?
N14 C110 H11B 111.1 . . ?
N14 C110 C109 103.2(3) . . ?
H11A C110 H11B 109.1 . . ?
C109 C110 H11A 111.1 . . ?
C109 C110 H11B 111.1 . . ?
N9 C57 H57 124.7 . . ?
C58 C57 N9 110.5(4) . . ?
C58 C57 H57 124.7 . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(5) . . ?
C87 C86 H86 119.3 . . ?
C73 C74 H74 119.0 . . ?
C75 C74 C73 122.1(5) . . ?
C75 C74 H74 119.0 . . ?
C96 C101 C105 122.6(4) . . ?
C100 C101 C96 117.3(5) . . ?
C100 C101 C105 120.1(5) . . ?
C210 C205 N23 119.0(5) . . ?
C210 C205 C206 122.3(5) . . ?
C206 C205 N23 118.7(5) . . ?
N15 C112 H112 125.0 . . ?
C111 C112 N15 110.1(4) . . ?
C111 C112 H112 125.0 . . ?
N13 C109 C110 105.5(3) . . ?
N13 C109 H10A 110.6 . . ?
N13 C109 H10B 110.6 . . ?
C110 C109 H10A 110.6 . . ?
C110 C109 H10B 110.6 . . ?
H10A C109 H10B 108.8 . . ?
N21 C165 H165 125.1 . . ?
C166 C165 N21 109.7(4) . . ?
C166 C165 H165 125.1 . . ?
C31 C36 C40 121.3(4) . . ?
C35 C36 C31 117.6(5) . . ?
C35 C36 C40 121.0(5) . . ?
C44 C49 H49 107.8 . . ?
C44 C49 C51 110.8(4) . . ?
C44 C49 C50 112.5(4) . . ?
C51 C49 H49 107.8 . . ?
C50 C49 H49 107.8 . . ?
C50 C49 C51 110.1(4) . . ?
C186 C185 H185 119.4 . . ?
C186 C185 C184 121.2(4) . . ?
C184 C185 H185 119.4 . . ?
N6 C4 H4 125.6 . . ?
C3 C4 N6 108.8(4) . . ?
C3 C4 H4 125.6 . . ?
C7 C12 C16 122.2(4) . . ?
C11 C12 C7 118.2(5) . . ?
C11 C12 C16 119.6(5) . . ?
C145 C147 H14A 109.5 . . ?
C145 C147 H14B 109.5 . . ?
C145 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C186 C190 H190 107.7 . . ?
C186 C190 C192 113.9(4) . . ?
C192 C190 H190 107.7 . . ?
C191 C190 C186 109.2(4) . . ?
C191 C190 H190 107.7 . . ?
C191 C190 C192 110.3(4) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 120.9(5) . . ?
C64 C63 H63 119.5 . . ?
C89 C88 H88 119.0 . . ?
C87 C88 C89 122.1(4) . . ?
C87 C88 H88 119.0 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(5) . . ?
C76 C75 H75 120.2 . . ?
C182 C183 H183 119.2 . . ?
C184 C183 C182 121.5(4) . . ?
C184 C183 H183 119.2 . . ?
N17 C114 H114 125.2 . . ?
C113 C114 N17 109.5(4) . . ?
C113 C114 H114 125.2 . . ?
N18 C113 H113 124.9 . . ?
C114 C113 N18 110.1(4) . . ?
C114 C113 H113 124.9 . . ?
C170 C175 H175 107.3 . . ?
C176 C175 C170 114.5(5) . . ?
C176 C175 H175 107.3 . . ?
C177 C175 C170 110.3(5) . . ?
C177 C175 H175 107.3 . . ?
C177 C175 C176 110.0(5) . . ?
C10 C9 H9 119.4 . . ?
C10 C9 C8 121.2(5) . . ?
C8 C9 H9 119.4 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C128 C127 N16 119.7(4) . . ?
C128 C127 C132 121.2(5) . . ?
C132 C127 N16 119.0(4) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.1(5) . . ?
C46 C47 H47 119.4 . . ?
C140 C139 N18 119.4(4) . . ?
C140 C139 C144 121.7(4) . . ?
C144 C139 N18 118.8(4) . . ?
C73 C81 H81 107.3 . . ?
C73 C81 C83 111.0(4) . . ?
C73 C81 C82 112.6(4) . . ?
C83 C81 H81 107.3 . . ?
C83 C81 C82 111.0(4) . . ?
C82 C81 H81 107.3 . . ?
C85 C93 H93 107.5 . . ?
C95 C93 C85 114.4(5) . . ?
C95 C93 H93 107.5 . . ?
C94 C93 C85 108.6(4) . . ?
C94 C93 H93 107.5 . . ?
C94 C93 C95 111.0(5) . . ?
C32 C37 H37 108.6 . . ?
C32 C37 C39 111.1(5) . . ?
C38 C37 C32 110.2(5) . . ?
C38 C37 H37 108.6 . . ?
C38 C37 C39 109.5(6) . . ?
C39 C37 H37 108.6 . . ?
C187 C189 H18D 109.5 . . ?
C187 C189 H18E 109.5 . . ?
C187 C189 H18F 109.5 . . ?
H18D C189 H18E 109.5 . . ?
H18D C189 H18F 109.5 . . ?
H18E C189 H18F 109.5 . . ?
C185 C184 H184 120.2 . . ?
C183 C184 C185 119.5(4) . . ?
C183 C184 H184 120.2 . . ?
C145 C146 H14D 109.5 . . ?
C145 C146 H14E 109.5 . . ?
C145 C146 H14F 109.5 . . ?
H14D C146 H14E 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C140 C141 H141 119.8 . . ?
C142 C141 C140 120.5(5) . . ?
C142 C141 H141 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.7 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C48 C52 H52 107.4 . . ?
C48 C52 C53 109.1(4) . . ?
C54 C52 C48 114.5(4) . . ?
C54 C52 H52 107.4 . . ?
C54 C52 C53 110.7(4) . . ?
C53 C52 H52 107.4 . . ?
C194 C195 H195 118.9 . . ?
C196 C195 C194 122.2(5) . . ?
C196 C195 H195 118.9 . . ?
C174 C173 H173 119.5 . . ?
C172 C173 C174 121.0(5) . . ?
C172 C173 H173 119.5 . . ?
C144 C143 H143 119.3 . . ?
C142 C143 H143 119.3 . . ?
C142 C143 C144 121.4(5) . . ?
C108 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C108 120.7(5) . . ?
C139 C144 C148 121.6(4) . . ?
C143 C144 C139 117.4(4) . . ?
C143 C144 C148 120.9(4) . . ?
C61 C108 C65 118.0(5) . . ?
C61 C108 C69 121.7(5) . . ?
C65 C108 C69 120.3(5) . . ?
C96 C97 C102 121.7(4) . . ?
C98 C97 C96 117.3(5) . . ?
C98 C97 C102 120.9(5) . . ?
C19 C20 C25 123.1(4) . . ?
C21 C20 C19 118.1(5) . . ?
C21 C20 C25 118.6(5) . . ?
C45 C46 C47 120.2(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C7 C8 C13 122.6(4) . . ?
C9 C8 C7 117.7(5) . . ?
C9 C8 C13 119.6(5) . . ?
C36 C40 H40 107.7 . . ?
C36 C40 C42 113.2(4) . . ?
C36 C40 C41 110.4(4) . . ?
C42 C40 H40 107.7 . . ?
C41 C40 H40 107.7 . . ?
C41 C40 C42 110.0(5) . . ?
C193 C198 C197 118.3(5) . . ?
C193 C198 C202 123.0(4) . . ?
C197 C198 C202 118.6(5) . . ?
N23 C167 H167 125.1 . . ?
C168 C167 N23 109.9(4) . . ?
C168 C167 H167 125.1 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(5) . . ?
C65 C64 H64 119.9 . . ?
C170 C171 H171 119.2 . . ?
C172 C171 C170 121.6(5) . . ?
C172 C171 H171 119.2 . . ?
C151 C152 C157 122.5(5) . . ?
C153 C152 C151 118.2(5) . . ?
C153 C152 C157 119.4(5) . . ?
C144 C148 H148 107.5 . . ?
C144 C148 C150 108.9(5) . . ?
C149 C148 C144 114.6(5) . . ?
C149 C148 H148 107.5 . . ?
C149 C148 C150 110.5(5) . . ?
C150 C148 H148 107.5 . . ?
C194 C199 H199 107.4 . . ?
C194 C199 C201 110.2(5) . . ?
C194 C199 C200 113.6(5) . . ?
C201 C199 H199 107.4 . . ?
C200 C199 H199 107.4 . . ?
C200 C199 C201 110.6(5) . . ?
C205 C210 C214 122.7(4) . . ?
C205 C210 C209 117.3(5) . . ?
C209 C210 C214 120.0(5) . . ?
C19 C24 C28 121.6(4) . . ?
C23 C24 C19 117.9(4) . . ?
C23 C24 C28 120.5(4) . . ?
N24 C168 H168 125.1 . . ?
C167 C168 N24 109.9(4) . . ?
C167 C168 H168 125.1 . . ?
C205 C206 C211 122.6(5) . . ?
C207 C206 C205 117.6(5) . . ?
C207 C206 C211 119.8(5) . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C127 C128 C133 121.0(4) . . ?
C129 C128 C127 118.3(5) . . ?
C129 C128 C133 120.7(4) . . ?
N10 C58 H58 125.2 . . ?
C57 C58 N10 109.7(4) . . ?
C57 C58 H58 125.2 . . ?
C120 C124 H124 108.3 . . ?
C125 C124 H124 108.3 . . ?
C125 C124 C120 111.3(4) . . ?
C126 C124 H124 108.3 . . ?
C126 C124 C120 112.0(4) . . ?
C126 C124 C125 108.7(5) . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 120.9(5) . . ?
C77 C76 H76 119.5 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N22 B11 N21 104.4(4) . . ?
N19 B11 N22 129.2(4) . . ?
N19 B11 N21 126.5(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 H35 119.2 . . ?
C195 C196 H196 120.0 . . ?
C197 C196 C195 120.0(5) . . ?
C197 C196 H196 120.0 . . ?
C141 C142 H142 119.7 . . ?
C143 C142 C141 120.6(5) . . ?
C143 C142 H142 119.7 . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C116 C1A 112.4(7) . . ?
C117 C116 C121 126.0(5) . . ?
C115 C116 C117 120.0 . . ?
C115 C116 C1A 127.5(7) . . ?
C115 C116 C121 113.5(5) . . ?
C116 C115 N15 119.2(2) . . ?
C116 C115 C120 120.0 . . ?
C120 C115 N15 120.8(2) . . ?
C115 C120 C124 121.4(3) . . ?
C119 C120 C124 118.6(3) . . ?
C119 C120 C115 120.0 . . ?
C120 C119 H119 120.0 . . ?
C118 C119 C120 120.0 . . ?
C118 C119 H119 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C173 C172 H172 120.1 . . ?
C171 C172 C173 119.9(5) . . ?
C171 C172 H172 120.1 . . ?
C156 C160 H160 106.7 . . ?
C156 C160 C161 115.2(5) . . ?
C162 C160 C156 111.2(5) . . ?
C162 C160 H160 106.7 . . ?
C162 C160 C161 110.0(5) . . ?
C161 C160 H160 106.7 . . ?
C190 C192 H19A 109.5 . . ?
C190 C192 H19B 109.5 . . ?
C190 C192 H19C 109.5 . . ?
H19A C192 H19B 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?
N15 B8 N16 103.8(4) . . ?
N13 B8 N16 129.9(4) . . ?
N13 B8 N15 126.0(4) . . ?
C174 C178 H178 107.6 . . ?
C174 C178 C180 112.9(5) . . ?
C179 C178 C174 110.7(4) . . ?
C179 C178 H178 107.6 . . ?
C179 C178 C180 110.3(5) . . ?
C180 C178 H178 107.6 . . ?
C72 C77 C76 118.7(5) . . ?
C72 C77 C78 123.3(5) . . ?
C76 C77 C78 117.8(5) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 C86 119.4(5) . . ?
C88 C87 H87 120.3 . . ?
C198 C197 H197 119.7 . . ?
C196 C197 C198 120.6(5) . . ?
C196 C197 H197 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C12 C16 H16 107.2 . . ?
C18 C16 C12 113.4(5) . . ?
C18 C16 H16 107.2 . . ?
C18 C16 C17 111.2(6) . . ?
C17 C16 C12 110.2(5) . . ?
C17 C16 H16 107.2 . . ?
C101 C105 H105 108.0 . . ?
C101 C105 C106 110.8(4) . . ?
C101 C105 C107 111.8(4) . . ?
C106 C105 H105 108.0 . . ?
C107 C105 H105 108.0 . . ?
C107 C105 C106 110.2(5) . . ?
N7 B5 N9 129.3(4) . . ?
N7 B5 N10 125.7(4) . . ?
N10 B5 N9 104.8(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
N16 C111 H111 124.9 . . ?
C112 C111 N16 110.2(4) . . ?
C112 C111 H111 124.9 . . ?
O4 B10 N19 122.8(4) . . ?
O4 B10 N20 126.1(4) . . ?
N19 B10 N20 111.1(4) . . ?
C62 C66 H66 108.2 . . ?
C62 C66 C68 110.7(5) . . ?
C62 C66 C67 112.7(4) . . ?
C68 C66 H66 108.2 . . ?
C67 C66 H66 108.2 . . ?
C67 C66 C68 108.8(5) . . ?
N12 B6 N11 105.4(4) . . ?
N8 B6 N11 127.4(4) . . ?
N8 B6 N12 127.1(4) . . ?
C128 C133 H133 107.5 . . ?
C128 C133 C134 112.9(5) . . ?
C128 C133 C135 111.0(5) . . ?
C134 C133 H133 107.5 . . ?
C135 C133 H133 107.5 . . ?
C135 C133 C134 110.1(5) . . ?
N2 B3 N6 125.7(4) . . ?
N2 B3 N5 130.0(4) . . ?
N5 B3 N6 104.2(4) . . ?
C190 C191 H19D 109.5 . . ?
C190 C191 H19E 109.5 . . ?
C190 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C156 C155 H155 119.2 . . ?
C154 C155 C156 121.6(6) . . ?
C154 C155 H155 119.2 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C127 C132 C136 123.4(5) . . ?
C131 C132 C127 117.6(5) . . ?
C131 C132 C136 118.7(5) . . ?
O2 B4 N7 126.2(4) . . ?
O2 B4 N8 123.0(4) . . ?
N8 B4 N7 110.7(4) . . ?
C199 C201 H20A 109.5 . . ?
C199 C201 H20B 109.5 . . ?
C199 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C105 C106 H10C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C152 C153 H153 119.9 . . ?
C152 C153 C154 120.2(6) . . ?
C154 C153 H153 119.9 . . ?
N1 B2 N3 129.2(4) . . ?
N1 B2 N4 126.3(4) . . ?
N4 B2 N3 104.4(4) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C24 C28 H28 107.1 . . ?
C24 C28 C30 113.1(5) . . ?
C29 C28 C24 110.9(4) . . ?
C29 C28 H28 107.1 . . ?
C29 C28 C30 111.2(5) . . ?
C30 C28 H28 107.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C97 C98 H98 119.0 . . ?
C99 C98 C97 122.1(5) . . ?
C99 C98 H98 119.0 . . ?
C210 C214 H214 108.7 . . ?
C210 C214 C215 110.2(6) . . ?
C216 C214 C210 113.2(5) . . ?
C216 C214 H214 108.7 . . ?
C216 C214 C215 107.3(7) . . ?
C215 C214 H214 108.7 . . ?
C206 C207 H207 119.8 . . ?
C208 C207 C206 120.5(6) . . ?
C208 C207 H207 119.8 . . ?
N20 B12 N24 129.1(4) . . ?
N20 B12 N23 126.4(4) . . ?
N23 B12 N24 104.4(4) . . ?
C128 C129 H129 119.2 . . ?
C130 C129 C128 121.5(5) . . ?
C130 C129 H129 119.2 . . ?
O1 B1 N2 126.3(4) . . ?
O1 B1 N1 122.3(4) . . ?
N2 B1 N1 111.3(4) . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N14 B9 N17 126.6(4) . . ?
N18 B9 N17 104.9(4) . . ?
N18 B9 N14 128.5(4) . . ?
C132 C131 H131 119.2 . . ?
C130 C131 C132 121.7(5) . . ?
C130 C131 H131 119.2 . . ?
O3 B7 N14 123.6(4) . . ?
O3 B7 N13 126.3(4) . . ?
N14 B7 N13 110.1(4) . . ?
C210 C209 H209 119.4 . . ?
C208 C209 C210 121.2(6) . . ?
C208 C209 H209 119.4 . . ?
C129 C130 H130 120.2 . . ?
C131 C130 C129 119.6(5) . . ?
C131 C130 H130 120.2 . . ?
C198 C202 H202 108.7 . . ?
C203 C202 C198 110.1(5) . . ?
C203 C202 H202 108.7 . . ?
C204 C202 C198 113.2(5) . . ?
C204 C202 H202 108.7 . . ?
C204 C202 C203 107.3(5) . . ?
C105 C107 H10F 109.5 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
H10F C107 H10G 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C20 C25 H25 108.1 . . ?
C26 C25 C20 110.1(4) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 C20 114.1(5) . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 108.1(5) . . ?
C108 C69 H69 107.2 . . ?
C108 C69 C71 111.5(6) . . ?
C70 C69 C108 111.9(6) . . ?
C70 C69 H69 107.2 . . ?
C70 C69 C71 111.6(6) . . ?
C71 C69 H69 107.2 . . ?
C152 C157 H157 107.5 . . ?
C158 C157 C152 111.7(5) . . ?
C158 C157 H157 107.5 . . ?
C158 C157 C159 110.7(6) . . ?
C159 C157 C152 111.6(5) . . ?
C159 C157 H157 107.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C101 C100 H100 119.0 . . ?
C99 C100 C101 122.0(6) . . ?
C99 C100 H100 119.0 . . ?
C8 C13 H13 108.0 . . ?
C8 C13 C15 112.2(5) . . ?
C8 C13 C14 111.4(5) . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 109.2(5) . . ?
C14 C13 H13 108.0 . . ?
C155 C154 C153 120.7(5) . . ?
C155 C154 H154 119.7 . . ?
C153 C154 H154 119.7 . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C206 C211 H211 106.3 . . ?
C212 C211 C206 112.7(6) . . ?
C212 C211 H211 106.3 . . ?
C212 C211 C213 110.7(6) . . ?
C213 C211 C206 114.1(5) . . ?
C213 C211 H211 106.3 . . ?
C13 C15 H15J 109.5 . . ?
C13 C15 H15K 109.5 . . ?
C13 C15 H15L 109.5 . . ?
H15J C15 H15K 109.5 . . ?
H15J C15 H15L 109.5 . . ?
H15K C15 H15L 109.5 . . ?
C207 C208 C209 121.1(5) . . ?
C207 C208 H208 119.4 . . ?
C209 C208 H208 119.4 . . ?
C157 C158 H15A 109.5 . . ?
C157 C158 H15B 109.5 . . ?
C157 C158 H15C 109.5 . . ?
H15A C158 H15B 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
C124 C125 H12A 109.5 . . ?
C124 C125 H12B 109.5 . . ?
C124 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C148 C149 H14G 109.5 . . ?
C148 C149 H14H 109.5 . . ?
C148 C149 H14I 109.5 . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
C98 C99 C100 119.4(5) . . ?
C98 C99 H99 120.3 . . ?
C100 C99 H99 120.3 . . ?
C175 C176 H17A 109.5 . . ?
C175 C176 H17B 109.5 . . ?
C175 C176 H17C 109.5 . . ?
H17A C176 H17B 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C221 C220 H220 120.0 . . ?
C221 C220 C219 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C221 H221 120.0 . . ?
C220 C221 C222 120.0 . . ?
C222 C221 H221 120.0 . . ?
C221 C222 H222 120.0 . . ?
C221 C222 C217 120.0 . . ?
C217 C222 H222 120.0 . . ?
C222 C217 H217 120.0 . . ?
C222 C217 C218 120.0 . . ?
C218 C217 H217 120.0 . . ?
C217 C218 H218 120.0 . . ?
C219 C218 C217 120.0 . . ?
C219 C218 H218 120.0 . . ?
C220 C219 H219 120.0 . . ?
C218 C219 C220 120.0 . . ?
C218 C219 H219 120.0 . . ?
C202 C204 H20G 109.5 . . ?
C202 C204 H20H 109.5 . . ?
C202 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C148 C150 H15D 109.5 . . ?
C148 C150 H15E 109.5 . . ?
C148 C150 H15F 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C133 C135 H13D 109.5 . . ?
C133 C135 H13E 109.5 . . ?
C133 C135 H13F 109.5 . . ?
H13D C135 H13E 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C175 C177 H17D 109.5 . . ?
C175 C177 H17E 109.5 . . ?
C175 C177 H17F 109.5 . . ?
H17D C177 H17E 109.5 . . ?
H17D C177 H17F 109.5 . . ?
H17E C177 H17F 109.5 . . ?
C77 C78 H78 108.4 . . ?
C77 C78 C79 110.0(5) . . ?
C79 C78 H78 108.4 . . ?
C80 C78 C77 113.7(6) . . ?
C80 C78 H78 108.4 . . ?
C80 C78 C79 107.9(5) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 H14J 109.5 . . ?
C13 C14 H14K 109.5 . . ?
C13 C14 H14L 109.5 . . ?
H14J C14 H14K 109.5 . . ?
H14J C14 H14L 109.5 . . ?
H14K C14 H14L 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C132 C136 H136 108.8 . . ?
C132 C136 C137 109.5(5) . . ?
C137 C136 H136 108.8 . . ?
C138 C136 C132 112.2(6) . . ?
C138 C136 H136 108.8 . . ?
C138 C136 C137 108.7(6) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C160 C162 H16A 109.5 . . ?
C160 C162 H16B 109.5 . . ?
C160 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
H12J C122 H12K 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C1A C122 H12G 109.5 . . ?
C1A C122 H12H 109.5 . . ?
C1A C122 H12I 109.5 . . ?
C121 C122 H12J 109.5 . . ?
C121 C122 H12K 109.5 . . ?
C121 C122 H12L 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C136 C137 H13G 109.5 . . ?
C136 C137 H13H 109.5 . . ?
C136 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C178 C179 H17G 109.5 . . ?
C178 C179 H17H 109.5 . . ?
C178 C179 H17I 109.5 . . ?
H17G C179 H17H 109.5 . . ?
H17G C179 H17I 109.5 . . ?
H17H C179 H17I 109.5 . . ?
C236 C237 H237 120.0 . . ?
C236 C237 C238 120.0 . . ?
C238 C237 H237 120.0 . . ?
C237 C236 H236 120.0 . . ?
C235 C236 C237 120.0 . . ?
C235 C236 H236 120.0 . . ?
C236 C235 H235 120.0 . . ?
C236 C235 C240 120.0 . . ?
C240 C235 H235 120.0 . . ?
C235 C240 H240 120.0 . . ?
C239 C240 C235 120.0 . . ?
C239 C240 H240 120.0 . . ?
C240 C239 H239 120.0 . . ?
C240 C239 C238 120.0 . . ?
C238 C239 H239 120.0 . . ?
C237 C238 H238 120.0 . . ?
C239 C238 C237 120.0 . . ?
C239 C238 H238 120.0 . . ?
C246 C245 H245 120.0 . . ?
C246 C245 C244 120.0 . . ?
C244 C245 H245 120.0 . . ?
C245 C246 H246 120.0 . . ?
C241 C246 C245 120.0 . . ?
C241 C246 H246 120.0 . . ?
C246 C241 H241 120.0 . . ?
C246 C241 C242 120.0 . . ?
C242 C241 H241 120.0 . . ?
C241 C242 H242 120.0 . . ?
C243 C242 C241 120.0 . . ?
C243 C242 H242 120.0 . . ?
C242 C243 H243 120.0 . . ?
C242 C243 C244 120.0 . . ?
C244 C243 H243 120.0 . . ?
C245 C244 H244 120.0 . . ?
C243 C244 C245 120.0 . . ?
C243 C244 H244 120.0 . . ?
C199 C200 H20J 109.5 . . ?
C199 C200 H20K 109.5 . . ?
C199 C200 H20L 109.5 . . ?
H20J C200 H20K 109.5 . . ?
H20J C200 H20L 109.5 . . ?
H20K C200 H20L 109.5 . . ?
C231 C232 H232 120.0 . . ?
C231 C232 C233 120.0 . . ?
C233 C232 H232 120.0 . . ?
C232 C231 H231 120.0 . . ?
C230 C231 C232 120.0 . . ?
C230 C231 H231 120.0 . . ?
C231 C230 H230 120.0 . . ?
C231 C230 C229 120.0 . . ?
C229 C230 H230 120.0 . . ?
C230 C229 H229 120.0 . . ?
C234 C229 C230 120.0 . . ?
C234 C229 H229 120.0 . . ?
C229 C234 H234 120.0 . . ?
C233 C234 C229 120.0 . . ?
C233 C234 H234 120.0 . . ?
C232 C233 H233 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H233 120.0 . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21B 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C213 H21D 109.5 . . ?
C211 C213 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
H21D C213 H21E 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C178 C180 H18G 109.5 . . ?
C178 C180 H18H 109.5 . . ?
C178 C180 H18I 109.5 . . ?
H18G C180 H18H 109.5 . . ?
H18G C180 H18I 109.5 . . ?
H18H C180 H18I 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C16 C18 H18J 109.5 . . ?
C16 C18 H18K 109.5 . . ?
C16 C18 H18L 109.5 . . ?
H18J C18 H18K 109.5 . . ?
H18J C18 H18L 109.5 . . ?
H18K C18 H18L 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C16 C17 H17J 109.5 . . ?
C16 C17 H17K 109.5 . . ?
C16 C17 H17L 109.5 . . ?
H17J C17 H17K 109.5 . . ?
H17J C17 H17L 109.5 . . ?
H17K C17 H17L 109.5 . . ?
C160 C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
C160 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C136 C138 H13J 109.5 . . ?
C136 C138 H13K 109.5 . . ?
C136 C138 H13L 109.5 . . ?
H13J C138 H13K 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C214 C216 H21G 109.5 . . ?
C214 C216 H21H 109.5 . . ?
C214 C216 H21I 109.5 . . ?
H21G C216 H21H 109.5 . . ?
H21G C216 H21I 109.5 . . ?
H21H C216 H21I 109.5 . . ?
C214 C215 H21J 109.5 . . ?
C214 C215 H21K 109.5 . . ?
C214 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C157 C159 H15G 109.5 . . ?
C157 C159 H15H 109.5 . . ?
C157 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C227 C226 H226 120.0 . . ?
C227 C226 C225 120.0 . . ?
C225 C226 H226 120.0 . . ?
C226 C227 H227 120.0 . . ?
C226 C227 C228 120.0 . . ?
C228 C227 H227 120.0 . . ?
C227 C228 H228 120.0 . . ?
C223 C228 C227 120.0 . . ?
C223 C228 H228 120.0 . . ?
C228 C223 H223 120.0 . . ?
C228 C223 C224 120.0 . . ?
C224 C223 H223 120.0 . . ?
C223 C224 H224 120.0 . . ?
C223 C224 C225 120.0 . . ?
C225 C224 H224 120.0 . . ?
C226 C225 H225 120.0 . . ?
C224 C225 C226 120.0 . . ?
C224 C225 H225 120.0 . . ?
C116 C1A H1A 110.0 . . ?
C116 C1A C1B 106.6(13) . . ?
C122 C1A C116 112.2(10) . . ?
C122 C1A H1A 110.0 . . ?
C122 C1A C1B 107.9(12) . . ?
C1B C1A H1A 110.0 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C97 C102 H102 107.3 . . ?
C104 C102 C97 114.5(5) . . ?
C104 C102 H102 107.3 . . ?
C103 C102 C97 110.7(5) . . ?
C103 C102 H102 107.3 . . ?
C103 C102 C104 109.3(5) . . ?
C102 C104 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
H10I C104 H10J 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C102 C103 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
H10L C103 H10M 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C116 C121 H121 109.9 . . ?
C116 C121 C1C 109.3(9) . . ?
C122 C121 C116 110.8(8) . . ?
C122 C121 H121 109.9 . . ?
C122 C121 C1C 107.0(9) . . ?
C1C C121 H121 109.9 . . ?
C121 C1C H1CA 109.5 . . ?
C121 C1C H1CB 109.5 . . ?
C121 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 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
Ge4 O4 B10 N19 110.7(4) . . . . ?
Ge4 O4 B10 N20 -70.0(6) . . . . ?
Ge2 O2 B4 N7 -65.4(6) . . . . ?
Ge2 O2 B4 N8 118.6(4) . . . . ?
Ge1 O1 B1 N2 70.2(6) . . . . ?
Ge1 O1 B1 N1 -113.3(5) . . . . ?
Ge3 O3 B7 N14 -118.9(4) . . . . ?
Ge3 O3 B7 N13 62.9(6) . . . . ?
Cl2 Ge2 O2 B4 2.2(4) . . . . ?
Cl4 Ge4 O4 B10 4.5(4) . . . . ?
Cl1 Ge1 O1 B1 -5.1(4) . . . . ?
Cl3 Ge3 O3 B7 0.5(4) . . . . ?
N11 C84 C89 C90 -4.3(6) . . . . ?
N11 C84 C89 C88 176.1(4) . . . . ?
N11 C84 C85 C86 -178.0(4) . . . . ?
N11 C84 C85 C93 -2.1(7) . . . . ?
N7 C55 C56 N8 -27.0(5) . . . . ?
N22 C181 C182 C187 -4.6(6) . . . . ?
N22 C181 C182 C183 175.7(4) . . . . ?
N22 C181 C186 C185 -177.6(4) . . . . ?
N22 C181 C186 C190 -2.0(6) . . . . ?
N22 C166 C165 N21 0.1(5) . . . . ?
N12 C60 C59 N11 -0.3(5) . . . . ?
N12 C96 C101 C105 0.4(7) . . . . ?
N12 C96 C101 C100 -179.4(5) . . . . ?
N12 C96 C97 C98 179.9(4) . . . . ?
N12 C96 C97 C102 1.6(6) . . . . ?
N17 C151 C156 C160 -3.4(7) . . . . ?
N17 C151 C156 C155 178.0(4) . . . . ?
N17 C151 C152 C153 -177.8(5) . . . . ?
N17 C151 C152 C157 1.9(7) . . . . ?
N17 C114 C113 N18 -0.2(6) . . . . ?
N3 C43 C44 C45 -174.7(4) . . . . ?
N3 C43 C44 C49 5.7(6) . . . . ?
N3 C43 C48 C47 176.6(4) . . . . ?
N3 C43 C48 C52 1.9(6) . . . . ?
N3 C5 C6 N4 1.3(6) . . . . ?
N1 C2 C1 N2 27.3(5) . . . . ?
N21 C169 C174 C173 174.8(4) . . . . ?
N21 C169 C174 C178 -5.4(6) . . . . ?
N21 C169 C170 C175 5.3(6) . . . . ?
N21 C169 C170 C171 -175.8(4) . . . . ?
N9 C72 C77 C76 173.2(5) . . . . ?
N9 C72 C77 C78 -1.5(7) . . . . ?
N9 C57 C58 N10 -0.1(6) . . . . ?
N24 C193 C194 C195 -173.3(4) . . . . ?
N24 C193 C194 C199 5.1(7) . . . . ?
N24 C193 C198 C197 173.5(4) . . . . ?
N24 C193 C198 C202 -1.5(7) . . . . ?
N20 C164 C163 N19 -29.3(5) . . . . ?
N14 C110 C109 N13 30.6(5) . . . . ?
N16 C127 C128 C133 -2.9(7) . . . . ?
N16 C127 C128 C129 173.8(4) . . . . ?
N16 C127 C132 C131 -173.8(5) . . . . ?
N16 C127 C132 C136 0.4(8) . . . . ?
N6 C7 C12 C11 179.4(4) . . . . ?
N6 C7 C12 C16 -0.3(7) . . . . ?
N6 C7 C8 C9 180.0(4) . . . . ?
N6 C7 C8 C13 1.7(7) . . . . ?
N15 C112 C111 N16 -1.1(6) . . . . ?
N15 C115 C120 C124 3.7(4) . . . . ?
N15 C115 C120 C119 -178.6(3) . . . . ?
N4 C31 C36 C40 -4.2(6) . . . . ?
N4 C31 C36 C35 178.4(4) . . . . ?
N18 C139 C144 C143 177.9(4) . . . . ?
N18 C139 C144 C148 1.5(7) . . . . ?
N10 C61 C62 C63 -179.4(4) . . . . ?
N10 C61 C62 C66 -1.1(7) . . . . ?
N10 C61 C108 C65 179.2(4) . . . . ?
N10 C61 C108 C69 0.0(7) . . . . ?
N5 C19 C20 C21 -171.5(4) . . . . ?
N5 C19 C20 C25 3.2(7) . . . . ?
N5 C19 C24 C23 171.0(4) . . . . ?
N5 C19 C24 C28 -7.7(6) . . . . ?
N5 C3 C4 N6 0.5(6) . . . . ?
N23 C205 C210 C214 -1.7(7) . . . . ?
N23 C205 C210 C209 178.9(5) . . . . ?
N23 C205 C206 C207 -179.4(5) . . . . ?
N23 C205 C206 C211 -0.2(7) . . . . ?
N23 C167 C168 N24 0.8(6) . . . . ?
C84 N11 C59 C60 -170.8(4) . . . . ?
C84 N11 B6 N12 168.8(4) . . . . ?
C84 N11 B6 N8 -11.9(8) . . . . ?
C84 C89 C88 C87 3.0(7) . . . . ?
C84 C85 C86 C87 1.1(8) . . . . ?
C84 C85 C93 C95 146.1(5) . . . . ?
C84 C85 C93 C94 -89.3(6) . . . . ?
C145 C140 C139 N18 4.5(7) . . . . ?
C145 C140 C139 C144 -177.5(4) . . . . ?
C145 C140 C141 C142 177.7(5) . . . . ?
C60 N12 C96 C101 93.7(5) . . . . ?
C60 N12 C96 C97 -85.6(5) . . . . ?
C60 N12 B6 N11 1.1(5) . . . . ?
C60 N12 B6 N8 -178.2(4) . . . . ?
C73 C72 C77 C76 -1.9(7) . . . . ?
C73 C72 C77 C78 -176.6(5) . . . . ?
C73 C74 C75 C76 -1.2(8) . . . . ?
C169 N21 C165 C166 170.2(4) . . . . ?
C169 N21 B11 N22 -168.9(4) . . . . ?
C169 N21 B11 N19 11.7(7) . . . . ?
C169 C174 C173 C172 1.0(7) . . . . ?
C169 C174 C178 C179 -114.5(6) . . . . ?
C169 C174 C178 C180 121.4(6) . . . . ?
C169 C170 C175 C176 -132.5(6) . . . . ?
C169 C170 C175 C177 102.8(6) . . . . ?
C169 C170 C171 C172 1.0(7) . . . . ?
C96 N12 C60 C59 167.5(4) . . . . ?
C96 N12 B6 N11 -165.0(4) . . . . ?
C96 N12 B6 N8 15.7(8) . . . . ?
C96 C101 C105 C106 -122.3(5) . . . . ?
C96 C101 C105 C107 114.4(6) . . . . ?
C96 C101 C100 C99 0.2(9) . . . . ?
C96 C97 C98 C99 -1.1(8) . . . . ?
C96 C97 C102 C104 -139.5(6) . . . . ?
C96 C97 C102 C103 96.5(7) . . . . ?
C151 N17 C114 C113 -168.9(4) . . . . ?
C151 N17 B9 N14 -12.8(8) . . . . ?
C151 N17 B9 N18 167.5(4) . . . . ?
C151 C156 C160 C162 -95.1(6) . . . . ?
C151 C156 C160 C161 138.9(6) . . . . ?
C151 C156 C155 C154 -0.3(8) . . . . ?
C151 C152 C153 C154 -0.2(8) . . . . ?
C151 C152 C157 C158 129.8(6) . . . . ?
C151 C152 C157 C159 -105.6(7) . . . . ?
C181 N22 C166 C165 -169.2(4) . . . . ?
C181 N22 B11 N19 -13.9(8) . . . . ?
C181 N22 B11 N21 166.8(4) . . . . ?
C181 C182 C183 C184 2.1(7) . . . . ?
C181 C186 C185 C184 1.8(8) . . . . ?
C181 C186 C190 C192 152.3(5) . . . . ?
C181 C186 C190 C191 -83.8(6) . . . . ?
C43 N3 C5 C6 169.6(4) . . . . ?
C43 N3 B2 N1 11.4(8) . . . . ?
C43 N3 B2 N4 -168.1(4) . . . . ?
C43 C44 C45 C46 -2.0(7) . . . . ?
C43 C44 C49 C51 -109.1(5) . . . . ?
C43 C44 C49 C50 127.3(5) . . . . ?
C43 C48 C47 C46 -2.0(7) . . . . ?
C43 C48 C52 C54 -149.7(5) . . . . ?
C43 C48 C52 C53 85.7(6) . . . . ?
C44 C43 C48 C47 -0.6(7) . . . . ?
C44 C43 C48 C52 -175.3(4) . . . . ?
C44 C45 C46 C47 -0.5(8) . . . . ?
C55 N7 B5 N9 170.0(4) . . . . ?
C55 N7 B5 N10 -4.4(7) . . . . ?
C55 N7 B4 O2 170.8(4) . . . . ?
C55 N7 B4 N8 -12.8(5) . . . . ?
C166 N22 C181 C182 -75.0(5) . . . . ?
C166 N22 C181 C186 102.9(5) . . . . ?
C166 N22 B11 N19 178.3(4) . . . . ?
C166 N22 B11 N21 -1.0(4) . . . . ?
C59 N11 C84 C89 -74.6(5) . . . . ?
C59 N11 C84 C85 104.1(5) . . . . ?
C59 N11 B6 N12 -1.2(5) . . . . ?
C59 N11 B6 N8 178.1(4) . . . . ?
C187 C182 C183 C184 -177.6(5) . . . . ?
C48 C43 C44 C45 2.5(7) . . . . ?
C48 C43 C44 C49 -177.0(4) . . . . ?
C48 C47 C46 C45 2.6(8) . . . . ?
C61 N10 C58 C57 167.8(4) . . . . ?
C61 N10 B5 N7 10.0(8) . . . . ?
C61 N10 B5 N9 -165.5(4) . . . . ?
C61 C62 C63 C64 0.6(7) . . . . ?
C61 C62 C66 C68 -127.1(5) . . . . ?
C61 C62 C66 C67 110.8(6) . . . . ?
C61 C108 C69 C70 -128.0(6) . . . . ?
C61 C108 C69 C71 106.3(6) . . . . ?
C19 N5 C3 C4 176.5(4) . . . . ?
C19 N5 B3 N2 0.0(9) . . . . ?
C19 N5 B3 N6 -176.4(4) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C19 C20 C25 C26 -102.4(6) . . . . ?
C19 C20 C25 C27 135.9(5) . . . . ?
C19 C24 C23 C22 0.9(7) . . . . ?
C19 C24 C28 C29 94.8(6) . . . . ?
C19 C24 C28 C30 -139.5(5) . . . . ?
C72 N9 C57 C58 180.0(4) . . . . ?
C72 N9 B5 N7 5.1(9) . . . . ?
C72 N9 B5 N10 -179.6(5) . . . . ?
C72 C73 C74 C75 -0.6(7) . . . . ?
C72 C73 C81 C83 -89.8(5) . . . . ?
C72 C73 C81 C82 145.1(5) . . . . ?
C72 C77 C78 C79 104.0(6) . . . . ?
C72 C77 C78 C80 -134.9(6) . . . . ?
C32 C31 C36 C40 177.4(4) . . . . ?
C32 C31 C36 C35 0.0(6) . . . . ?
C32 C33 C34 C35 -0.3(8) . . . . ?
C193 N24 C168 C167 -177.4(5) . . . . ?
C193 N24 B12 N20 -1.0(9) . . . . ?
C193 N24 B12 N23 176.3(5) . . . . ?
C193 C194 C195 C196 -0.1(7) . . . . ?
C193 C194 C199 C201 -83.5(6) . . . . ?
C193 C194 C199 C200 151.7(5) . . . . ?
C193 C198 C197 C196 -0.5(8) . . . . ?
C193 C198 C202 C203 103.2(6) . . . . ?
C193 C198 C202 C204 -136.7(5) . . . . ?
C164 N20 B10 O4 167.6(4) . . . . ?
C164 N20 B10 N19 -13.0(5) . . . . ?
C164 N20 B12 N24 178.6(4) . . . . ?
C164 N20 B12 N23 1.8(7) . . . . ?
C174 C169 C170 C175 -177.6(4) . . . . ?
C174 C169 C170 C171 1.4(7) . . . . ?
C174 C173 C172 C171 1.3(8) . . . . ?
C170 C169 C174 C173 -2.3(7) . . . . ?
C170 C169 C174 C178 177.5(4) . . . . ?
C170 C171 C172 C173 -2.3(8) . . . . ?
C90 C89 C88 C87 -176.7(5) . . . . ?
C163 N19 B11 N22 164.9(4) . . . . ?
C163 N19 B11 N21 -15.9(7) . . . . ?
C163 N19 B10 O4 173.8(4) . . . . ?
C163 N19 B10 N20 -5.6(5) . . . . ?
C62 C61 C108 C65 1.0(7) . . . . ?
C62 C61 C108 C69 -178.3(5) . . . . ?
C62 C63 C64 C65 0.1(8) . . . . ?
C156 C151 C152 C153 1.3(7) . . . . ?
C156 C151 C152 C157 -179.0(5) . . . . ?
C156 C155 C154 C153 1.4(9) . . . . ?
C2 N1 B2 N3 -169.5(4) . . . . ?
C2 N1 B2 N4 9.9(7) . . . . ?
C2 N1 B1 O1 -170.0(4) . . . . ?
C2 N1 B1 N2 6.9(5) . . . . ?
C89 C84 C85 C86 0.7(7) . . . . ?
C89 C84 C85 C93 176.6(4) . . . . ?
C89 C88 C87 C86 -1.3(8) . . . . ?
C5 N3 C43 C44 75.4(5) . . . . ?
C5 N3 C43 C48 -101.9(5) . . . . ?
C5 N3 B2 N1 -178.7(4) . . . . ?
C5 N3 B2 N4 1.7(5) . . . . ?
C182 C181 C186 C185 0.3(7) . . . . ?
C182 C181 C186 C190 175.8(4) . . . . ?
C182 C183 C184 C185 -0.2(8) . . . . ?
C7 N6 C4 C3 -173.1(4) . . . . ?
C7 N6 B3 N2 -4.9(8) . . . . ?
C7 N6 B3 N5 171.7(5) . . . . ?
C7 C12 C11 C10 1.9(7) . . . . ?
C7 C12 C16 C18 125.2(6) . . . . ?
C7 C12 C16 C17 -109.4(6) . . . . ?
C7 C8 C13 C15 -106.4(6) . . . . ?
C7 C8 C13 C14 130.8(5) . . . . ?
C188 C187 C182 C181 109.1(5) . . . . ?
C188 C187 C182 C183 -71.2(5) . . . . ?
C140 C139 C144 C143 -0.1(7) . . . . ?
C140 C139 C144 C148 -176.6(5) . . . . ?
C140 C141 C142 C143 -0.3(9) . . . . ?
C186 C181 C182 C187 177.5(4) . . . . ?
C186 C181 C182 C183 -2.2(7) . . . . ?
C186 C185 C184 C183 -1.8(8) . . . . ?
C1 N2 B3 N6 7.4(7) . . . . ?
C1 N2 B3 N5 -168.2(5) . . . . ?
C1 N2 B1 O1 -172.8(5) . . . . ?
C1 N2 B1 N1 10.4(5) . . . . ?
C31 N4 C6 C5 -166.1(4) . . . . ?
C31 N4 B2 N3 163.1(4) . . . . ?
C31 N4 B2 N1 -16.4(8) . . . . ?
C31 C32 C37 C38 103.4(6) . . . . ?
C31 C32 C37 C39 -135.0(5) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C31 C36 C40 C42 125.7(5) . . . . ?
C31 C36 C40 C41 -110.5(5) . . . . ?
C31 C36 C35 C34 -0.6(7) . . . . ?
C3 N5 C19 C20 65.6(6) . . . . ?
C3 N5 C19 C24 -107.5(5) . . . . ?
C3 N5 B3 N2 174.7(5) . . . . ?
C3 N5 B3 N6 -1.6(5) . . . . ?
C85 C84 C89 C90 177.0(4) . . . . ?
C85 C84 C89 C88 -2.6(6) . . . . ?
C85 C86 C87 C88 -0.8(8) . . . . ?
C194 C193 C198 C197 -1.4(7) . . . . ?
C194 C193 C198 C202 -176.5(5) . . . . ?
C194 C195 C196 C197 -1.8(8) . . . . ?
C45 C44 C49 C51 71.4(5) . . . . ?
C45 C44 C49 C50 -52.3(6) . . . . ?
C6 N4 C31 C32 -100.5(5) . . . . ?
C6 N4 C31 C36 81.1(5) . . . . ?
C6 N4 B2 N3 -1.0(5) . . . . ?
C6 N4 B2 N1 179.5(4) . . . . ?
C56 N8 B6 N11 165.8(4) . . . . ?
C56 N8 B6 N12 -15.0(7) . . . . ?
C56 N8 B4 O2 172.1(4) . . . . ?
C56 N8 B4 N7 -4.5(5) . . . . ?
C110 N14 B9 N17 18.2(7) . . . . ?
C110 N14 B9 N18 -162.1(4) . . . . ?
C110 N14 B7 O3 -173.6(4) . . . . ?
C110 N14 B7 N13 4.8(5) . . . . ?
C57 N9 C72 C73 112.7(5) . . . . ?
C57 N9 C72 C77 -62.4(6) . . . . ?
C57 N9 B5 N7 -173.8(5) . . . . ?
C57 N9 B5 N10 1.5(5) . . . . ?
C86 C85 C93 C95 -38.1(7) . . . . ?
C86 C85 C93 C94 86.5(6) . . . . ?
C74 C73 C72 N9 -173.0(4) . . . . ?
C74 C73 C72 C77 2.2(7) . . . . ?
C74 C73 C81 C83 87.3(6) . . . . ?
C74 C73 C81 C82 -37.8(6) . . . . ?
C74 C75 C76 C77 1.4(9) . . . . ?
C101 C96 C97 C98 0.5(7) . . . . ?
C101 C96 C97 C102 -177.7(4) . . . . ?
C101 C100 C99 C98 -0.8(11) . . . . ?
C205 N23 C167 C168 175.5(5) . . . . ?
C205 N23 B12 N24 -175.4(5) . . . . ?
C205 N23 B12 N20 2.0(9) . . . . ?
C205 C210 C214 C216 114.7(7) . . . . ?
C205 C210 C214 C215 -125.2(6) . . . . ?
C205 C210 C209 C208 2.2(8) . . . . ?
C205 C206 C207 C208 -1.1(8) . . . . ?
C205 C206 C211 C212 -88.8(7) . . . . ?
C205 C206 C211 C213 143.9(6) . . . . ?
C112 N15 C115 C116 83.8(4) . . . . ?
C112 N15 C115 C120 -97.6(4) . . . . ?
C112 N15 B8 N16 0.7(5) . . . . ?
C112 N15 B8 N13 -174.2(4) . . . . ?
C109 N13 B8 N16 -174.5(4) . . . . ?
C109 N13 B8 N15 -1.0(7) . . . . ?
C109 N13 B7 O3 -166.9(4) . . . . ?
C109 N13 B7 N14 14.7(5) . . . . ?
C165 N21 C169 C174 96.3(5) . . . . ?
C165 N21 C169 C170 -86.5(5) . . . . ?
C165 N21 B11 N22 1.1(5) . . . . ?
C165 N21 B11 N19 -178.3(4) . . . . ?
C36 C35 C34 C33 0.8(8) . . . . ?
C49 C44 C45 C46 177.6(5) . . . . ?
C185 C186 C190 C192 -32.2(7) . . . . ?
C185 C186 C190 C191 91.6(6) . . . . ?
C4 N6 C7 C12 80.3(5) . . . . ?
C4 N6 C7 C8 -97.0(5) . . . . ?
C4 N6 B3 N2 -174.6(4) . . . . ?
C4 N6 B3 N5 1.9(5) . . . . ?
C12 C7 C8 C9 2.7(7) . . . . ?
C12 C7 C8 C13 -175.6(5) . . . . ?
C12 C11 C10 C9 0.1(8) . . . . ?
C147 C145 C140 C139 -106.7(5) . . . . ?
C147 C145 C140 C141 74.3(6) . . . . ?
C190 C186 C185 C184 -173.8(5) . . . . ?
C63 C62 C66 C68 51.1(6) . . . . ?
C63 C62 C66 C67 -71.0(6) . . . . ?
C75 C76 C77 C72 0.1(8) . . . . ?
C75 C76 C77 C78 175.1(5) . . . . ?
C114 N17 C151 C156 85.8(5) . . . . ?
C114 N17 C151 C152 -95.0(6) . . . . ?
C114 N17 B9 N14 179.3(4) . . . . ?
C114 N17 B9 N18 -0.5(5) . . . . ?
C113 N18 C139 C140 75.7(6) . . . . ?
C113 N18 C139 C144 -102.4(5) . . . . ?
C113 N18 B9 N17 0.4(5) . . . . ?
C113 N18 B9 N14 -179.4(4) . . . . ?
C175 C170 C171 C172 180.0(5) . . . . ?
C9 C8 C13 C15 75.4(7) . . . . ?
C9 C8 C13 C14 -47.4(7) . . . . ?
C91 C90 C89 C84 106.4(5) . . . . ?
C91 C90 C89 C88 -73.9(5) . . . . ?
C127 N16 B8 N15 178.4(5) . . . . ?
C127 N16 B8 N13 -7.0(8) . . . . ?
C127 N16 C111 C112 -178.2(4) . . . . ?
C127 C128 C133 C134 -149.8(5) . . . . ?
C127 C128 C133 C135 86.1(6) . . . . ?
C127 C128 C129 C130 0.4(8) . . . . ?
C127 C132 C131 C130 -0.5(10) . . . . ?
C127 C132 C136 C137 -102.5(7) . . . . ?
C127 C132 C136 C138 136.8(7) . . . . ?
C47 C48 C52 C54 35.7(7) . . . . ?
C47 C48 C52 C53 -88.9(6) . . . . ?
C139 N18 C113 C114 169.6(4) . . . . ?
C139 N18 B9 N17 -167.6(4) . . . . ?
C139 N18 B9 N14 12.6(8) . . . . ?
C139 C140 C141 C142 -1.3(8) . . . . ?
C139 C144 C148 C149 -146.9(5) . . . . ?
C139 C144 C148 C150 88.8(6) . . . . ?
C81 C73 C72 N9 4.2(6) . . . . ?
C81 C73 C72 C77 179.3(4) . . . . ?
C81 C73 C74 C75 -177.8(5) . . . . ?
C93 C85 C86 C87 -174.8(5) . . . . ?
C37 C32 C31 N4 4.6(6) . . . . ?
C37 C32 C31 C36 -177.0(4) . . . . ?
C37 C32 C33 C34 177.2(5) . . . . ?
C189 C187 C182 C181 -127.2(5) . . . . ?
C189 C187 C182 C183 52.5(6) . . . . ?
C146 C145 C140 C139 129.6(5) . . . . ?
C146 C145 C140 C141 -49.4(6) . . . . ?
C141 C140 C139 N18 -176.5(4) . . . . ?
C141 C140 C139 C144 1.5(7) . . . . ?
C33 C32 C31 N4 -177.9(4) . . . . ?
C33 C32 C31 C36 0.5(6) . . . . ?
C33 C32 C37 C38 -74.1(7) . . . . ?
C33 C32 C37 C39 47.6(7) . . . . ?
C11 C12 C16 C18 -54.4(7) . . . . ?
C11 C12 C16 C17 70.9(7) . . . . ?
C10 C9 C8 C7 -0.6(8) . . . . ?
C10 C9 C8 C13 177.7(5) . . . . ?
C52 C48 C47 C46 172.8(5) . . . . ?
C195 C194 C199 C201 94.8(6) . . . . ?
C195 C194 C199 C200 -29.9(7) . . . . ?
C195 C196 C197 C198 2.1(8) . . . . ?
C173 C174 C178 C179 65.4(7) . . . . ?
C173 C174 C178 C180 -58.8(7) . . . . ?
C143 C144 C148 C149 36.8(7) . . . . ?
C143 C144 C148 C150 -87.5(7) . . . . ?
C65 C108 C69 C70 52.8(8) . . . . ?
C65 C108 C69 C71 -73.0(8) . . . . ?
C144 C143 C142 C141 1.7(9) . . . . ?
C108 C61 C62 C63 -1.2(7) . . . . ?
C108 C61 C62 C66 177.1(5) . . . . ?
C108 C65 C64 C63 -0.4(8) . . . . ?
C97 C96 C101 C105 179.7(4) . . . . ?
C97 C96 C101 C100 -0.1(7) . . . . ?
C97 C98 C99 C100 1.2(10) . . . . ?
C20 C19 C24 C23 -2.0(7) . . . . ?
C20 C19 C24 C28 179.3(4) . . . . ?
C20 C21 C22 C23 -1.4(8) . . . . ?
C21 C20 C25 C26 72.3(6) . . . . ?
C21 C20 C25 C27 -49.4(7) . . . . ?
C8 C7 C12 C11 -3.3(7) . . . . ?
C8 C7 C12 C16 177.1(5) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C40 C36 C35 C34 -178.1(5) . . . . ?
C198 C193 C194 C195 1.7(7) . . . . ?
C198 C193 C194 C199 -179.8(4) . . . . ?
C167 N23 C205 C210 94.9(6) . . . . ?
C167 N23 C205 C206 -83.8(6) . . . . ?
C167 N23 B12 N24 -1.1(5) . . . . ?
C167 N23 B12 N20 176.3(5) . . . . ?
C64 C65 C108 C61 -0.2(8) . . . . ?
C64 C65 C108 C69 179.1(6) . . . . ?
C171 C170 C175 C176 48.6(7) . . . . ?
C171 C170 C175 C177 -76.1(6) . . . . ?
C152 C151 C156 C160 177.4(4) . . . . ?
C152 C151 C156 C155 -1.1(7) . . . . ?
C152 C153 C154 C155 -1.2(10) . . . . ?
C199 C194 C195 C196 -178.5(5) . . . . ?
C210 C205 C206 C207 1.9(8) . . . . ?
C210 C205 C206 C211 -178.9(5) . . . . ?
C210 C209 C208 C207 -1.5(10) . . . . ?
C24 C19 C20 C21 1.5(7) . . . . ?
C24 C19 C20 C25 176.2(4) . . . . ?
C24 C23 C22 C21 0.8(8) . . . . ?
C168 N24 C193 C194 107.2(5) . . . . ?
C168 N24 C193 C198 -67.9(6) . . . . ?
C168 N24 B12 N20 -175.8(5) . . . . ?
C168 N24 B12 N23 1.5(5) . . . . ?
C206 C205 C210 C214 177.0(5) . . . . ?
C206 C205 C210 C209 -2.4(7) . . . . ?
C206 C207 C208 C209 0.9(10) . . . . ?
C92 C90 C89 C84 -130.3(4) . . . . ?
C92 C90 C89 C88 49.3(6) . . . . ?
C128 C127 C132 C131 2.3(8) . . . . ?
C128 C127 C132 C136 176.4(5) . . . . ?
C128 C129 C130 C131 1.5(9) . . . . ?
C58 N10 C61 C62 98.3(5) . . . . ?
C58 N10 C61 C108 -80.0(6) . . . . ?
C58 N10 B5 N7 173.9(5) . . . . ?
C58 N10 B5 N9 -1.6(5) . . . . ?
C124 C120 C119 C118 177.7(4) . . . . ?
C76 C77 C78 C79 -70.8(7) . . . . ?
C76 C77 C78 C80 50.4(7) . . . . ?
C23 C24 C28 C29 -83.9(6) . . . . ?
C23 C24 C28 C30 41.8(7) . . . . ?
B11 N22 C181 C182 118.3(5) . . . . ?
B11 N22 C181 C186 -63.8(6) . . . . ?
B11 N22 C166 C165 0.6(5) . . . . ?
B11 N19 C163 C164 -173.1(4) . . . . ?
B11 N19 B10 O4 9.8(7) . . . . ?
B11 N19 B10 N20 -169.6(4) . . . . ?
B11 N21 C169 C174 -94.8(6) . . . . ?
B11 N21 C169 C170 82.4(6) . . . . ?
B11 N21 C165 C166 -0.8(5) . . . . ?
C35 C36 C40 C42 -56.9(6) . . . . ?
C35 C36 C40 C41 66.8(6) . . . . ?
C142 C143 C144 C139 -1.5(8) . . . . ?
C142 C143 C144 C148 175.0(5) . . . . ?
C117 C116 C115 N15 178.7(3) . . . . ?
C117 C116 C115 C120 0.0 . . . . ?
C117 C116 C1A C122 65.2(13) . . . . ?
C117 C116 C1A C1B -52.7(14) . . . . ?
C117 C116 C121 C122 31.5(12) . . . . ?
C117 C116 C121 C1C -86.2(8) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C116 C115 C120 C124 -177.7(4) . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C115 N15 C112 C111 -170.8(4) . . . . ?
C115 N15 B8 N16 169.8(4) . . . . ?
C115 N15 B8 N13 -5.0(8) . . . . ?
C115 C116 C1A C122 -119.5(10) . . . . ?
C115 C116 C1A C1B 122.6(12) . . . . ?
C115 C116 C121 C122 -140.2(7) . . . . ?
C115 C116 C121 C1C 102.1(8) . . . . ?
C115 C120 C119 C118 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C118 C117 C116 C1A 175.7(7) . . . . ?
C118 C117 C116 C121 -171.2(7) . . . . ?
C160 C156 C155 C154 -178.9(5) . . . . ?
B8 N16 C127 C128 68.4(7) . . . . ?
B8 N16 C127 C132 -115.5(6) . . . . ?
B8 N16 C111 C112 1.6(6) . . . . ?
B8 N15 C112 C111 0.2(6) . . . . ?
B8 N15 C115 C116 -84.5(5) . . . . ?
B8 N15 C115 C120 94.1(5) . . . . ?
B8 N13 C109 C110 156.7(4) . . . . ?
B8 N13 B7 O3 7.8(8) . . . . ?
B8 N13 B7 N14 -170.6(4) . . . . ?
C178 C174 C173 C172 -178.8(5) . . . . ?
C197 C198 C202 C203 -71.9(6) . . . . ?
C197 C198 C202 C204 48.3(7) . . . . ?
C16 C12 C11 C10 -178.5(5) . . . . ?
C105 C101 C100 C99 -179.6(6) . . . . ?
B5 N7 C55 C56 -160.9(4) . . . . ?
B5 N7 B4 O2 -3.2(8) . . . . ?
B5 N7 B4 N8 173.3(4) . . . . ?
B5 N9 C72 C73 -66.1(7) . . . . ?
B5 N9 C72 C77 118.8(6) . . . . ?
B5 N9 C57 C58 -0.9(6) . . . . ?
B5 N10 C61 C62 -99.0(6) . . . . ?
B5 N10 C61 C108 82.7(6) . . . . ?
B5 N10 C58 C57 1.1(6) . . . . ?
C111 N16 C127 C128 -111.9(5) . . . . ?
C111 N16 C127 C132 64.3(6) . . . . ?
C111 N16 B8 N15 -1.4(5) . . . . ?
C111 N16 B8 N13 173.2(5) . . . . ?
B10 N19 C163 C164 21.4(5) . . . . ?
B10 N19 B11 N22 -33.4(7) . . . . ?
B10 N19 B11 N21 145.8(5) . . . . ?
B10 N20 C164 C163 26.0(5) . . . . ?
B10 N20 B12 N24 -5.0(8) . . . . ?
B10 N20 B12 N23 178.3(5) . . . . ?
C66 C62 C63 C64 -177.7(5) . . . . ?
B6 N11 C84 C89 116.3(5) . . . . ?
B6 N11 C84 C85 -65.0(6) . . . . ?
B6 N11 C59 C60 1.0(5) . . . . ?
B6 N12 C60 C59 -0.5(5) . . . . ?
B6 N12 C96 C101 -101.4(6) . . . . ?
B6 N12 C96 C97 79.2(6) . . . . ?
B6 N8 C56 C55 -174.5(4) . . . . ?
B6 N8 B4 O2 7.7(8) . . . . ?
B6 N8 B4 N7 -168.9(4) . . . . ?
C133 C128 C129 C130 177.0(5) . . . . ?
B3 N2 C1 C2 159.2(4) . . . . ?
B3 N2 B1 O1 4.5(8) . . . . ?
B3 N2 B1 N1 -172.3(4) . . . . ?
B3 N6 C7 C12 -88.7(6) . . . . ?
B3 N6 C7 C8 94.0(6) . . . . ?
B3 N6 C4 C3 -1.6(6) . . . . ?
B3 N5 C19 C20 -120.0(5) . . . . ?
B3 N5 C19 C24 66.8(7) . . . . ?
B3 N5 C3 C4 0.7(6) . . . . ?
C155 C156 C160 C162 83.4(7) . . . . ?
C155 C156 C160 C161 -42.6(8) . . . . ?
C132 C127 C128 C133 -179.0(5) . . . . ?
C132 C127 C128 C129 -2.3(7) . . . . ?
C132 C131 C130 C129 -1.4(10) . . . . ?
B4 N7 C55 C56 24.3(5) . . . . ?
B4 N7 B5 N9 -16.8(8) . . . . ?
B4 N7 B5 N10 168.8(5) . . . . ?
B4 N8 C56 C55 19.4(5) . . . . ?
B4 N8 B6 N11 -31.8(8) . . . . ?
B4 N8 B6 N12 147.4(5) . . . . ?
C153 C152 C157 C158 -50.5(7) . . . . ?
C153 C152 C157 C159 74.0(7) . . . . ?
B2 N3 C43 C44 -115.6(5) . . . . ?
B2 N3 C43 C48 67.0(6) . . . . ?
B2 N3 C5 C6 -1.9(5) . . . . ?
B2 N1 C2 C1 174.8(4) . . . . ?
B2 N1 B1 O1 -7.8(8) . . . . ?
B2 N1 B1 N2 169.2(4) . . . . ?
B2 N4 C31 C32 97.0(6) . . . . ?
B2 N4 C31 C36 -81.4(6) . . . . ?
B2 N4 C6 C5 -0.2(5) . . . . ?
C28 C24 C23 C22 179.6(5) . . . . ?
C98 C97 C102 C104 42.3(8) . . . . ?
C98 C97 C102 C103 -81.7(7) . . . . ?
C214 C210 C209 C208 -177.3(6) . . . . ?
C207 C206 C211 C212 90.3(7) . . . . ?
C207 C206 C211 C213 -37.0(8) . . . . ?
B12 N24 C193 C194 -67.2(7) . . . . ?
B12 N24 C193 C198 117.7(6) . . . . ?
B12 N24 C168 C167 -1.5(6) . . . . ?
B12 N20 C164 C163 -156.7(4) . . . . ?
B12 N20 B10 O4 -9.2(8) . . . . ?
B12 N20 B10 N19 170.1(4) . . . . ?
B12 N23 C205 C210 -91.2(6) . . . . ?
B12 N23 C205 C206 90.1(7) . . . . ?
B12 N23 C167 C168 0.2(6) . . . . ?
C129 C128 C133 C134 33.6(7) . . . . ?
C129 C128 C133 C135 -90.5(6) . . . . ?
B1 N2 C1 C2 -23.1(5) . . . . ?
B1 N2 B3 N6 -169.6(5) . . . . ?
B1 N2 B3 N5 14.8(8) . . . . ?
B1 N1 C2 C1 -21.0(5) . . . . ?
B1 N1 B2 N3 30.6(8) . . . . ?
B1 N1 B2 N4 -150.0(5) . . . . ?
B9 N17 C151 C156 -80.8(6) . . . . ?
B9 N17 C151 C152 98.3(6) . . . . ?
B9 N17 C114 C113 0.5(6) . . . . ?
B9 N14 C110 C109 170.6(4) . . . . ?
B9 N14 B7 O3 -7.3(8) . . . . ?
B9 N14 B7 N13 171.2(4) . . . . ?
B9 N18 C113 C114 -0.1(5) . . . . ?
B9 N18 C139 C140 -117.5(5) . . . . ?
B9 N18 C139 C144 64.5(7) . . . . ?
C131 C132 C136 C137 71.6(8) . . . . ?
C131 C132 C136 C138 -49.2(8) . . . . ?
B7 N14 C110 C109 -21.6(5) . . . . ?
B7 N14 B9 N17 -146.5(5) . . . . ?
B7 N14 B9 N18 33.2(8) . . . . ?
B7 N13 C109 C110 -27.9(5) . . . . ?
B7 N13 B8 N16 11.6(8) . . . . ?
B7 N13 B8 N15 -174.9(4) . . . . ?
C209 C210 C214 C216 -65.9(8) . . . . ?
C209 C210 C214 C215 54.3(8) . . . . ?
C202 C198 C197 C196 174.8(5) . . . . ?
C25 C20 C21 C22 -174.7(5) . . . . ?
C157 C152 C153 C154 -179.9(6) . . . . ?
C100 C101 C105 C106 57.5(7) . . . . ?
C100 C101 C105 C107 -65.8(7) . . . . ?
C211 C206 C207 C208 179.7(6) . . . . ?
C125 C124 C120 C115 125.9(4) . . . . ?
C125 C124 C120 C119 -51.8(5) . . . . ?
C220 C221 C222 C217 0.0 . . . . ?
C221 C220 C219 C218 0.0 . . . . ?
C221 C222 C217 C218 0.0 . . . . ?
C222 C217 C218 C219 0.0 . . . . ?
C217 C218 C219 C220 0.0 . . . . ?
C219 C220 C221 C222 0.0 . . . . ?
C126 C124 C120 C115 -112.2(5) . . . . ?
C126 C124 C120 C119 70.1(5) . . . . ?
C136 C132 C131 C130 -174.8(6) . . . . ?
C237 C236 C235 C240 0.0 . . . . ?
C236 C237 C238 C239 0.0 . . . . ?
C236 C235 C240 C239 0.0 . . . . ?
C235 C240 C239 C238 0.0 . . . . ?
C240 C239 C238 C237 0.0 . . . . ?
C238 C237 C236 C235 0.0 . . . . ?
C245 C246 C241 C242 0.0 . . . . ?
C246 C245 C244 C243 0.0 . . . . ?
C246 C241 C242 C243 0.0 . . . . ?
C241 C242 C243 C244 0.0 . . . . ?
C242 C243 C244 C245 0.0 . . . . ?
C244 C245 C246 C241 0.0 . . . . ?
C232 C231 C230 C229 0.0 . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C231 C230 C229 C234 0.0 . . . . ?
C230 C229 C234 C233 0.0 . . . . ?
C229 C234 C233 C232 0.0 . . . . ?
C233 C232 C231 C230 0.0 . . . . ?
C226 C227 C228 C223 0.0 . . . . ?
C227 C226 C225 C224 0.0 . . . . ?
C227 C228 C223 C224 0.0 . . . . ?
C228 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C1A C116 C115 N15 3.7(8) . . . . ?
C1A C116 C115 C120 -175.0(8) . . . . ?
C102 C97 C98 C99 177.2(6) . . . . ?
C121 C116 C115 N15 -9.1(6) . . . . ?
C121 C116 C115 C120 172.2(6) . . . . ?

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

data_Cj1641
_database_code_depnum_ccdc_archive 'CCDC 2309839'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H84 B3 Cl2 N6 O Si'
_chemical_formula_weight         1000.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.120(2)
_cell_length_b                   40.840(8)
_cell_length_c                   12.690(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.71(3)
_cell_angle_gamma                90
_cell_volume                     5763(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11291
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137192
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.997
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11291
_reflns_number_gt                10270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+2.0709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11291
_refine_ls_number_parameters     678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.71811(4) 0.60470(2) 0.79993(4) 0.04784(13) Uani 1 1 d . . . . .
Si1 Si 0.66197(4) 0.65196(2) 0.78414(3) 0.03298(12) Uani 1 1 d . . . . .
O1 O 0.52298(9) 0.65296(3) 0.75403(8) 0.0324(2) Uani 1 1 d . . . . .
N1 N 0.38667(11) 0.60699(3) 0.70135(9) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.26261(14) 0.59814(4) 0.73284(13) 0.0340(3) Uani 1 1 d . . . . .
H1A H 0.253277 0.574059 0.736639 0.041 Uiso 1 1 calc R U . . .
H1B H 0.202887 0.606921 0.681704 0.041 Uiso 1 1 calc R U . . .
B1 B 0.41899(14) 0.63462(4) 0.76492(12) 0.0274(3) Uani 1 1 d . . . . .
H1 H 0.7265(16) 0.6679(4) 0.7123(14) 0.034(4) Uiso 1 1 d . . . . .
Cl2 Cl 0.69454(3) 0.67376(2) 0.92648(3) 0.04011(12) Uani 1 1 d . . . . .
N2 N 0.33208(11) 0.64112(3) 0.84356(9) 0.0284(3) Uani 1 1 d . . . . .
C2 C 0.24604(15) 0.61359(4) 0.84116(13) 0.0378(4) Uani 1 1 d . . . . .
H2A H 0.162586 0.621530 0.849572 0.045 Uiso 1 1 calc R U . . .
H2B H 0.264599 0.597657 0.897855 0.045 Uiso 1 1 calc R U . . .
B2 B 0.44235(14) 0.58984(4) 0.61451(13) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.42393(11) 0.55566(3) 0.58750(10) 0.0298(3) Uani 1 1 d . . . . .
C3 C 0.49167(13) 0.54882(4) 0.49718(12) 0.0326(3) Uani 1 1 d . . . . .
H3 H 0.496583 0.528067 0.463712 0.039 Uiso 1 1 calc R U . . .
B3 B 0.32616(14) 0.66544(4) 0.92669(12) 0.0276(3) Uani 1 1 d . . . . .
N4 N 0.52280(11) 0.60199(3) 0.53456(10) 0.0287(3) Uani 1 1 d . . . . .
C4 C 0.54797(13) 0.57590(4) 0.46565(12) 0.0319(3) Uani 1 1 d . . . . .
H4 H 0.597739 0.577363 0.405524 0.038 Uiso 1 1 calc R U . . .
N5 N 0.31281(11) 0.65934(3) 1.03747(9) 0.0295(3) Uani 1 1 d . . . . .
C5 C 0.30073(14) 0.68967(4) 1.08851(12) 0.0333(3) Uani 1 1 d . . . . .
H5 H 0.290136 0.692571 1.162095 0.040 Uiso 1 1 calc R U . . .
N6 N 0.32237(11) 0.70061(3) 0.91631(9) 0.0283(3) Uani 1 1 d . . . . .
C6 C 0.30644(14) 0.71390(4) 1.01744(12) 0.0327(3) Uani 1 1 d . . . . .
H6 H 0.300604 0.736588 1.033015 0.039 Uiso 1 1 calc R U . . .
C7 C 0.56228(13) 0.63430(3) 0.50707(11) 0.0297(3) Uani 1 1 d . . . . .
C8 C 0.68621(14) 0.64041(4) 0.49236(12) 0.0332(3) Uani 1 1 d . . . . .
C9 C 0.72016(16) 0.67191(4) 0.46122(13) 0.0400(4) Uani 1 1 d . . . . .
H9 H 0.802858 0.676516 0.450503 0.048 Uiso 1 1 calc R U . . .
C10 C 0.63691(17) 0.69637(4) 0.44575(14) 0.0433(4) Uani 1 1 d . . . . .
H10 H 0.662350 0.717634 0.425473 0.052 Uiso 1 1 calc R U . . .
C11 C 0.51630(16) 0.68998(4) 0.45970(13) 0.0393(4) Uani 1 1 d . . . . .
H11 H 0.459529 0.707110 0.449640 0.047 Uiso 1 1 calc R U . . .
C12 C 0.47579(14) 0.65888(4) 0.48828(12) 0.0324(3) Uani 1 1 d . . . . .
C13 C 0.78415(14) 0.61425(4) 0.50141(13) 0.0357(3) Uani 1 1 d . . . . .
H13 H 0.748733 0.594361 0.534916 0.043 Uiso 1 1 calc R U . . .
C14 C 0.82830(16) 0.60483(5) 0.39110(14) 0.0432(4) Uani 1 1 d . . . . .
H14A H 0.759965 0.597425 0.347822 0.065 Uiso 1 1 calc R U . . .
H14B H 0.887562 0.587156 0.397280 0.065 Uiso 1 1 calc R U . . .
H14C H 0.865507 0.623921 0.357923 0.065 Uiso 1 1 calc R U . . .
C15 C 0.89370(15) 0.62504(5) 0.56735(14) 0.0444(4) Uani 1 1 d . . . . .
H15A H 0.932869 0.643606 0.532909 0.067 Uiso 1 1 calc R U . . .
H15B H 0.950636 0.606804 0.573520 0.067 Uiso 1 1 calc R U . . .
H15C H 0.867569 0.631597 0.637733 0.067 Uiso 1 1 calc R U . . .
C16 C 0.34071(14) 0.65260(4) 0.48959(12) 0.0335(3) Uani 1 1 d . . . . .
H16 H 0.327597 0.629967 0.517213 0.040 Uiso 1 1 calc R U . . .
C17 C 0.28741(17) 0.65419(5) 0.37775(13) 0.0451(4) Uani 1 1 d . . . . .
H17A H 0.297880 0.676306 0.349336 0.068 Uiso 1 1 calc R U . . .
H17B H 0.201514 0.648884 0.379689 0.068 Uiso 1 1 calc R U . . .
H17C H 0.328739 0.638397 0.332716 0.068 Uiso 1 1 calc R U . . .
C18 C 0.27365(16) 0.67640(5) 0.56058(14) 0.0440(4) Uani 1 1 d . . . . .
H18A H 0.306714 0.675069 0.632398 0.066 Uiso 1 1 calc R U . . .
H18B H 0.188091 0.670652 0.561129 0.066 Uiso 1 1 calc R U . . .
H18C H 0.283072 0.698745 0.533814 0.066 Uiso 1 1 calc R U . . .
C19 C 0.35995(14) 0.52948(4) 0.63717(12) 0.0321(3) Uani 1 1 d . . . . .
C20 C 0.26291(14) 0.51470(4) 0.58267(13) 0.0350(3) Uani 1 1 d . . . . .
C21 C 0.20565(16) 0.48830(4) 0.63079(15) 0.0435(4) Uani 1 1 d . . . . .
H21 H 0.141102 0.477661 0.594964 0.052 Uiso 1 1 calc R U . . .
C22 C 0.24082(18) 0.47735(4) 0.72921(15) 0.0472(4) Uani 1 1 d . . . . .
H22 H 0.199922 0.459510 0.760774 0.057 Uiso 1 1 calc R U . . .
C23 C 0.33507(18) 0.49220(4) 0.78185(14) 0.0452(4) Uani 1 1 d . . . . .
H23 H 0.358153 0.484573 0.849880 0.054 Uiso 1 1 calc R U . . .
C24 C 0.39749(16) 0.51837(4) 0.73669(13) 0.0384(4) Uani 1 1 d . . . . .
C25 C 0.21950(15) 0.52738(4) 0.47618(13) 0.0389(4) Uani 1 1 d . . . . .
H25 H 0.292015 0.534712 0.436757 0.047 Uiso 1 1 calc R U . . .
C26 C 0.13853(17) 0.55730(5) 0.48995(15) 0.0486(4) Uani 1 1 d . . . . .
H26A H 0.068245 0.551218 0.531469 0.073 Uiso 1 1 calc R U . . .
H26B H 0.111980 0.565250 0.420605 0.073 Uiso 1 1 calc R U . . .
H26C H 0.183469 0.574622 0.526592 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1565(2) 0.50121(6) 0.40918(16) 0.0596(6) Uani 1 1 d . . . . .
H27A H 0.207493 0.481690 0.405507 0.089 Uiso 1 1 calc R U . . .
H27B H 0.142038 0.509732 0.337945 0.089 Uiso 1 1 calc R U . . .
H27C H 0.079555 0.495461 0.441179 0.089 Uiso 1 1 calc R U . . .
C28 C 0.50543(19) 0.53308(5) 0.79340(15) 0.0492(4) Uani 1 1 d . . . . .
H28 H 0.523(2) 0.5544(7) 0.771(2) 0.078(8) Uiso 1 1 d . . . . .
C29 C 0.4700(4) 0.54593(15) 0.9042(3) 0.089(2) Uani 0.660(9) 1 d . . P A 2
H29A H 0.412464 0.563970 0.896297 0.133 Uiso 0.660(9) 1 calc R U P A 2
H29B H 0.542041 0.553751 0.941642 0.133 Uiso 0.660(9) 1 calc R U P A 2
H29C H 0.433132 0.528163 0.944437 0.133 Uiso 0.660(9) 1 calc R U P A 2
C30 C 0.6200(5) 0.52117(15) 0.7377(7) 0.097(2) Uani 0.5 1 d . . P A 1
H30A H 0.630950 0.497687 0.750620 0.145 Uiso 0.5 1 calc R U P A 1
H30B H 0.689897 0.533161 0.765478 0.145 Uiso 0.5 1 calc R U P A 1
H30C H 0.612070 0.525086 0.661788 0.145 Uiso 0.5 1 calc R U P A 1
C31 C 0.5179(10) 0.52435(19) 0.9071(5) 0.074(3) Uani 0.340(9) 1 d . . P A 1
H31A H 0.444467 0.530545 0.944089 0.110 Uiso 0.340(9) 1 calc R U P A 1
H31B H 0.586695 0.536064 0.938025 0.110 Uiso 0.340(9) 1 calc R U P A 1
H31C H 0.530750 0.500702 0.913979 0.110 Uiso 0.340(9) 1 calc R U P A 1
C32 C 0.6055(3) 0.50801(10) 0.8079(3) 0.0469(9) Uani 0.5 1 d . . P A 2
H32A H 0.578068 0.490433 0.854331 0.070 Uiso 0.5 1 calc R U P A 2
H32B H 0.676251 0.518650 0.839375 0.070 Uiso 0.5 1 calc R U P A 2
H32C H 0.626524 0.498806 0.739204 0.070 Uiso 0.5 1 calc R U P A 2
C33 C 0.30091(13) 0.62919(4) 1.09515(11) 0.0305(3) Uani 1 1 d . . . . .
C34 C 0.18506(14) 0.61749(4) 1.11666(12) 0.0345(3) Uani 1 1 d . . . . .
C35 C 0.17498(16) 0.58877(4) 1.17498(14) 0.0419(4) Uani 1 1 d . . . . .
H35 H 0.097496 0.580449 1.190834 0.050 Uiso 1 1 calc R U . . .
C36 C 0.27600(17) 0.57221(4) 1.21008(14) 0.0451(4) Uani 1 1 d . . . . .
H36 H 0.267495 0.552708 1.250115 0.054 Uiso 1 1 calc R U . . .
C37 C 0.38921(16) 0.58382(4) 1.18736(13) 0.0407(4) Uani 1 1 d . . . . .
H37 H 0.457869 0.571985 1.211231 0.049 Uiso 1 1 calc R U . . .
C38 C 0.40478(14) 0.61257(4) 1.13005(12) 0.0333(3) Uani 1 1 d . . . . .
C39 C 0.07209(14) 0.63527(4) 1.08007(13) 0.0396(4) Uani 1 1 d . . . . .
H39 H 0.095791 0.651171 1.024109 0.048 Uiso 1 1 calc R U . . .
C40 C -0.02242(16) 0.61231(5) 1.03237(17) 0.0524(5) Uani 1 1 d . . . . .
H40A H 0.014264 0.599011 0.977088 0.079 Uiso 1 1 calc R U . . .
H40B H -0.088452 0.625245 1.001957 0.079 Uiso 1 1 calc R U . . .
H40C H -0.053682 0.597932 1.087472 0.079 Uiso 1 1 calc R U . . .
C41 C 0.01817(18) 0.65484(5) 1.17055(17) 0.0528(5) Uani 1 1 d . . . . .
H41A H -0.000970 0.640006 1.228680 0.079 Uiso 1 1 calc R U . . .
H41B H -0.055408 0.665787 1.145969 0.079 Uiso 1 1 calc R U . . .
H41C H 0.076314 0.671279 1.195039 0.079 Uiso 1 1 calc R U . . .
C42 C 0.52913(14) 0.62626(4) 1.10949(13) 0.0374(3) Uani 1 1 d . . . . .
H42 H 0.526502 0.637376 1.039292 0.045 Uiso 1 1 calc R U . . .
C43 C 0.56394(17) 0.65192(5) 1.19207(15) 0.0479(4) Uani 1 1 d . . . . .
H43A H 0.505793 0.669945 1.189776 0.072 Uiso 1 1 calc R U . . .
H43B H 0.644426 0.660376 1.177145 0.072 Uiso 1 1 calc R U . . .
H43C H 0.563910 0.641890 1.262224 0.072 Uiso 1 1 calc R U . . .
C44 C 0.62725(17) 0.60018(5) 1.10596(17) 0.0530(5) Uani 1 1 d . . . . .
H44A H 0.638086 0.590547 1.176169 0.079 Uiso 1 1 calc R U . . .
H44B H 0.702878 0.610200 1.083702 0.079 Uiso 1 1 calc R U . . .
H44C H 0.603813 0.583031 1.055729 0.079 Uiso 1 1 calc R U . . .
C45 C 0.29184(13) 0.72043(3) 0.82624(11) 0.0296(3) Uani 1 1 d . . . . .
C46 C 0.17147(14) 0.72090(4) 0.79094(12) 0.0323(3) Uani 1 1 d . . . . .
C47 C 0.14087(15) 0.74147(4) 0.70733(13) 0.0383(3) Uani 1 1 d . . . . .
H47 H 0.059990 0.742131 0.682428 0.046 Uiso 1 1 calc R U . . .
C48 C 0.22631(17) 0.76095(4) 0.66001(13) 0.0423(4) Uani 1 1 d . . . . .
H48 H 0.203954 0.774872 0.603083 0.051 Uiso 1 1 calc R U . . .
C49 C 0.34433(16) 0.76017(4) 0.69552(13) 0.0404(4) Uani 1 1 d . . . . .
H49 H 0.402541 0.773539 0.662215 0.048 Uiso 1 1 calc R U . . .
C50 C 0.37942(14) 0.74014(4) 0.77923(12) 0.0331(3) Uani 1 1 d . . . . .
C51 C 0.07553(14) 0.70024(4) 0.84332(13) 0.0360(3) Uani 1 1 d . . . . .
H51 H 0.117551 0.685493 0.894777 0.043 Uiso 1 1 calc R U . . .
C52 C 0.00838(17) 0.67840(5) 0.76484(15) 0.0483(4) Uani 1 1 d . . . . .
H52A H -0.039723 0.692027 0.716748 0.072 Uiso 1 1 calc R U . . .
H52B H -0.044683 0.663492 0.803016 0.072 Uiso 1 1 calc R U . . .
H52C H 0.066404 0.665634 0.724329 0.072 Uiso 1 1 calc R U . . .
C53 C -0.01194(17) 0.72130(5) 0.90588(17) 0.0521(5) Uani 1 1 d . . . . .
H53A H 0.032878 0.734139 0.958475 0.078 Uiso 1 1 calc R U . . .
H53B H -0.069856 0.707144 0.941462 0.078 Uiso 1 1 calc R U . . .
H53C H -0.054921 0.736138 0.857808 0.078 Uiso 1 1 calc R U . . .
C54 C 0.50801(15) 0.74073(4) 0.82064(13) 0.0394(4) Uani 1 1 d . . . . .
H54 H 0.520824 0.720466 0.863570 0.047 Uiso 1 1 calc R U . . .
C55 C 0.60045(16) 0.74053(5) 0.73208(16) 0.0490(4) Uani 1 1 d . . . . .
H55A H 0.582238 0.722581 0.683161 0.073 Uiso 1 1 calc R U . . .
H55B H 0.681194 0.737455 0.762295 0.073 Uiso 1 1 calc R U . . .
H55C H 0.597042 0.761413 0.694141 0.073 Uiso 1 1 calc R U . . .
C56 C 0.52829(17) 0.77019(5) 0.89341(15) 0.0514(4) Uani 1 1 d . . . . .
H56A H 0.517600 0.790474 0.853107 0.077 Uiso 1 1 calc R U . . .
H56B H 0.610110 0.769398 0.922898 0.077 Uiso 1 1 calc R U . . .
H56C H 0.470150 0.769551 0.950782 0.077 Uiso 1 1 calc R U . . .
C57 C 0.0052(2) 0.45428(6) 0.20074(19) 0.0634(6) Uani 1 1 d . . . . .
H57A H -0.035463 0.434763 0.172901 0.095 Uiso 1 1 calc R U . . .
H57B H -0.052505 0.467686 0.239457 0.095 Uiso 1 1 calc R U . . .
H57C H 0.070835 0.447627 0.248311 0.095 Uiso 1 1 calc R U . . .
C58 C 0.0546(3) 0.47359(7) 0.1123(2) 0.0822(8) Uani 1 1 d . . . . .
H58A H 0.105412 0.491287 0.142227 0.099 Uiso 1 1 calc R U . . .
H58B H 0.107656 0.459127 0.070913 0.099 Uiso 1 1 calc R U . . .
C59 C -0.0305(3) 0.48792(10) 0.0424(2) 0.0987(10) Uani 1 1 d . . . . .
H59A H -0.089872 0.500430 0.083755 0.118 Uiso 1 1 calc R U . . .
H59B H -0.074301 0.470331 0.004382 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.0377(7) . ?
Si1 O1 1.5880(11) . ?
Si1 Cl2 2.0423(7) . ?
Si1 H1 1.337(18) . ?
O1 B1 1.3860(19) . ?
N1 B1 1.430(2) . ?
N1 B2 1.451(2) . ?
N1 C1 1.4857(19) . ?
C1 C2 1.526(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 N2 1.423(2) . ?
N2 B3 1.451(2) . ?
N2 C2 1.4765(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 N4 1.449(2) . ?
B2 N3 1.451(2) . ?
N3 C3 1.4072(19) . ?
N3 C19 1.4345(19) . ?
C3 C4 1.335(2) . ?
C3 H3 0.9500 . ?
B3 N5 1.437(2) . ?
B3 N6 1.443(2) . ?
N4 C4 1.4087(18) . ?
N4 C7 1.4350(19) . ?
C4 H4 0.9500 . ?
N5 C5 1.4051(19) . ?
N5 C33 1.4393(19) . ?
C5 C6 1.341(2) . ?
C5 H5 0.9500 . ?
N6 C6 1.4064(19) . ?
N6 C45 1.4378(19) . ?
C6 H6 0.9500 . ?
C7 C12 1.409(2) . ?
C7 C8 1.415(2) . ?
C8 C9 1.399(2) . ?
C8 C13 1.529(2) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(2) . ?
C11 H11 0.9500 . ?
C12 C16 1.524(2) . ?
C13 C15 1.534(2) . ?
C13 C14 1.538(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.526(2) . ?
C16 C17 1.533(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.401(2) . ?
C19 C20 1.410(2) . ?
C20 C21 1.397(2) . ?
C20 C25 1.520(2) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(2) . ?
C23 H23 0.9500 . ?
C24 C28 1.516(3) . ?
C25 C26 1.529(3) . ?
C25 C27 1.530(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.491(6) . ?
C28 C32 1.521(4) . ?
C28 C30 1.544(7) . ?
C28 C29 1.556(5) . ?
C28 H28 0.94(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.404(2) . ?
C33 C38 1.407(2) . ?
C34 C35 1.392(2) . ?
C34 C39 1.519(2) . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 H37 0.9500 . ?
C38 C42 1.517(2) . ?
C39 C41 1.528(3) . ?
C39 C40 1.528(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.526(2) . ?
C42 C43 1.528(2) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.402(2) . ?
C45 C46 1.406(2) . ?
C46 C47 1.392(2) . ?
C46 C51 1.520(2) . ?
C47 C48 1.382(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(2) . ?
C49 H49 0.9500 . ?
C50 C54 1.518(2) . ?
C51 C52 1.525(2) . ?
C51 C53 1.528(2) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.532(3) . ?
C54 C55 1.532(2) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.483(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.416(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C59 1.616(7) 3_565 ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

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
O1 Si1 Cl1 110.13(5) . . ?
O1 Si1 Cl2 111.29(5) . . ?
Cl1 Si1 Cl2 105.97(3) . . ?
O1 Si1 H1 110.7(8) . . ?
Cl1 Si1 H1 111.2(8) . . ?
Cl2 Si1 H1 107.4(8) . . ?
B1 O1 Si1 140.62(10) . . ?
B1 N1 B2 134.63(13) . . ?
B1 N1 C1 105.54(12) . . ?
B2 N1 C1 119.55(12) . . ?
N1 C1 C2 105.33(12) . . ?
N1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
O1 B1 N2 122.96(13) . . ?
O1 B1 N1 125.03(13) . . ?
N2 B1 N1 112.01(13) . . ?
B1 N2 B3 132.46(13) . . ?
B1 N2 C2 106.80(12) . . ?
B3 N2 C2 120.07(12) . . ?
N2 C2 C1 104.37(12) . . ?
N2 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
N2 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N4 B2 N1 129.77(13) . . ?
N4 B2 N3 104.51(12) . . ?
N1 B2 N3 125.69(13) . . ?
C3 N3 C19 118.91(12) . . ?
C3 N3 B2 107.92(12) . . ?
C19 N3 B2 133.04(12) . . ?
C4 C3 N3 109.74(13) . . ?
C4 C3 H3 125.1 . . ?
N3 C3 H3 125.1 . . ?
N5 B3 N6 104.99(12) . . ?
N5 B3 N2 126.78(14) . . ?
N6 B3 N2 128.06(13) . . ?
C4 N4 C7 118.75(12) . . ?
C4 N4 B2 107.75(12) . . ?
C7 N4 B2 132.74(12) . . ?
C3 C4 N4 110.07(13) . . ?
C3 C4 H4 125.0 . . ?
N4 C4 H4 125.0 . . ?
C5 N5 B3 108.04(12) . . ?
C5 N5 C33 120.65(12) . . ?
B3 N5 C33 131.07(12) . . ?
C6 C5 N5 109.56(13) . . ?
C6 C5 H5 125.2 . . ?
N5 C5 H5 125.2 . . ?
C6 N6 C45 118.49(12) . . ?
C6 N6 B3 107.73(12) . . ?
C45 N6 B3 129.73(12) . . ?
C5 C6 N6 109.68(13) . . ?
C5 C6 H6 125.2 . . ?
N6 C6 H6 125.2 . . ?
C12 C7 C8 121.06(14) . . ?
C12 C7 N4 119.09(13) . . ?
C8 C7 N4 119.71(13) . . ?
C9 C8 C7 117.78(15) . . ?
C9 C8 C13 117.99(14) . . ?
C7 C8 C13 124.10(14) . . ?
C10 C9 C8 121.66(16) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.89(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.49(16) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 118.05(15) . . ?
C11 C12 C16 118.47(14) . . ?
C7 C12 C16 123.32(13) . . ?
C8 C13 C15 113.60(14) . . ?
C8 C13 C14 109.97(14) . . ?
C15 C13 C14 107.94(13) . . ?
C8 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 112.85(14) . . ?
C12 C16 C17 110.66(13) . . ?
C18 C16 C17 109.48(13) . . ?
C12 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.42(14) . . ?
C24 C19 N3 119.58(14) . . ?
C20 C19 N3 118.96(14) . . ?
C21 C20 C19 117.79(16) . . ?
C21 C20 C25 120.68(15) . . ?
C19 C20 C25 121.51(14) . . ?
C22 C21 C20 121.38(17) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 120.17(16) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.04(17) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 118.19(16) . . ?
C19 C24 C28 121.68(15) . . ?
C23 C24 C28 120.10(16) . . ?
C20 C25 C26 110.60(14) . . ?
C20 C25 C27 113.20(15) . . ?
C26 C25 C27 110.81(17) . . ?
C20 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C24 115.4(4) . . ?
C24 C28 C32 111.3(2) . . ?
C31 C28 C30 107.5(6) . . ?
C24 C28 C30 108.1(2) . . ?
C24 C28 C29 110.8(2) . . ?
C32 C28 C29 108.1(3) . . ?
C31 C28 H28 120.0(17) . . ?
C24 C28 H28 113.0(17) . . ?
C32 C28 H28 120.4(17) . . ?
C30 C28 H28 88.6(17) . . ?
C29 C28 H28 91.1(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 121.76(14) . . ?
C34 C33 N5 118.72(13) . . ?
C38 C33 N5 119.51(13) . . ?
C35 C34 C33 118.06(15) . . ?
C35 C34 C39 119.58(15) . . ?
C33 C34 C39 122.35(14) . . ?
C36 C35 C34 120.91(16) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 120.36(16) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.24(16) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 117.66(15) . . ?
C37 C38 C42 121.32(15) . . ?
C33 C38 C42 120.98(14) . . ?
C34 C39 C41 110.56(15) . . ?
C34 C39 C40 112.94(15) . . ?
C41 C39 C40 110.15(15) . . ?
C34 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C44 113.67(15) . . ?
C38 C42 C43 111.00(14) . . ?
C44 C42 C43 108.89(15) . . ?
C38 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C43 C42 H42 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 121.33(14) . . ?
C50 C45 N6 120.19(13) . . ?
C46 C45 N6 118.38(13) . . ?
C47 C46 C45 118.27(15) . . ?
C47 C46 C51 120.13(14) . . ?
C45 C46 C51 121.58(14) . . ?
C48 C47 C46 121.04(15) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.99(15) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 121.20(15) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C45 118.17(15) . . ?
C49 C50 C54 120.57(14) . . ?
C45 C50 C54 121.22(14) . . ?
C46 C51 C52 112.32(14) . . ?
C46 C51 C53 111.69(14) . . ?
C52 C51 C53 111.03(14) . . ?
C46 C51 H51 107.2 . . ?
C52 C51 H51 107.2 . . ?
C53 C51 H51 107.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C56 110.63(15) . . ?
C50 C54 C55 112.56(14) . . ?
C56 C54 C55 110.57(14) . . ?
C50 C54 H54 107.6 . . ?
C56 C54 H54 107.6 . . ?
C55 C54 H54 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C57 116.3(3) . . ?
C59 C58 H58A 108.2 . . ?
C57 C58 H58A 108.2 . . ?
C59 C58 H58B 108.2 . . ?
C57 C58 H58B 108.2 . . ?
H58A C58 H58B 107.4 . . ?
C58 C59 C59 112.7(4) . 3_565 ?
C58 C59 H59A 109.0 . . ?
C59 C59 H59A 109.0 3_565 . ?
C58 C59 H59B 109.0 . . ?
C59 C59 H59B 109.0 3_565 . ?
H59A C59 H59B 107.8 . . ?

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
Cl1 Si1 O1 B1 26.66(17) . . . . ?
Cl2 Si1 O1 B1 -90.56(16) . . . . ?
B1 N1 C1 C2 -20.01(16) . . . . ?
B2 N1 C1 C2 165.14(13) . . . . ?
Si1 O1 B1 N2 98.98(18) . . . . ?
Si1 O1 B1 N1 -79.9(2) . . . . ?
B2 N1 B1 O1 0.6(3) . . . . ?
C1 N1 B1 O1 -173.10(14) . . . . ?
B2 N1 B1 N2 -178.39(14) . . . . ?
C1 N1 B1 N2 7.92(16) . . . . ?
O1 B1 N2 B3 -0.7(2) . . . . ?
N1 B1 N2 B3 178.27(14) . . . . ?
O1 B1 N2 C2 -171.00(14) . . . . ?
N1 B1 N2 C2 8.01(17) . . . . ?
B1 N2 C2 C1 -20.00(16) . . . . ?
B3 N2 C2 C1 168.29(13) . . . . ?
N1 C1 C2 N2 24.65(16) . . . . ?
B1 N1 B2 N4 -29.2(3) . . . . ?
C1 N1 B2 N4 143.84(16) . . . . ?
B1 N1 B2 N3 153.18(15) . . . . ?
C1 N1 B2 N3 -33.8(2) . . . . ?
N4 B2 N3 C3 0.49(15) . . . . ?
N1 B2 N3 C3 178.63(14) . . . . ?
N4 B2 N3 C19 176.11(14) . . . . ?
N1 B2 N3 C19 -5.8(3) . . . . ?
C19 N3 C3 C4 -177.45(13) . . . . ?
B2 N3 C3 C4 -1.10(17) . . . . ?
B1 N2 B3 N5 -123.80(18) . . . . ?
C2 N2 B3 N5 45.4(2) . . . . ?
B1 N2 B3 N6 61.7(2) . . . . ?
C2 N2 B3 N6 -129.04(16) . . . . ?
N1 B2 N4 C4 -177.79(15) . . . . ?
N3 B2 N4 C4 0.24(15) . . . . ?
N1 B2 N4 C7 -8.3(3) . . . . ?
N3 B2 N4 C7 169.73(14) . . . . ?
N3 C3 C4 N4 1.27(18) . . . . ?
C7 N4 C4 C3 -172.15(13) . . . . ?
B2 N4 C4 C3 -0.94(17) . . . . ?
N6 B3 N5 C5 0.53(16) . . . . ?
N2 B3 N5 C5 -174.96(14) . . . . ?
N6 B3 N5 C33 174.82(14) . . . . ?
N2 B3 N5 C33 -0.7(3) . . . . ?
B3 N5 C5 C6 -0.39(17) . . . . ?
C33 N5 C5 C6 -175.39(13) . . . . ?
N5 B3 N6 C6 -0.48(16) . . . . ?
N2 B3 N6 C6 174.93(14) . . . . ?
N5 B3 N6 C45 -156.98(14) . . . . ?
N2 B3 N6 C45 18.4(2) . . . . ?
N5 C5 C6 N6 0.08(18) . . . . ?
C45 N6 C6 C5 159.84(13) . . . . ?
B3 N6 C6 C5 0.26(17) . . . . ?
C4 N4 C7 C12 116.40(15) . . . . ?
B2 N4 C7 C12 -52.2(2) . . . . ?
C4 N4 C7 C8 -59.37(19) . . . . ?
B2 N4 C7 C8 132.06(17) . . . . ?
C12 C7 C8 C9 1.6(2) . . . . ?
N4 C7 C8 C9 177.32(13) . . . . ?
C12 C7 C8 C13 -174.23(14) . . . . ?
N4 C7 C8 C13 1.4(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C13 C8 C9 C10 176.49(15) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C7 2.7(2) . . . . ?
C10 C11 C12 C16 -172.87(15) . . . . ?
C8 C7 C12 C11 -3.1(2) . . . . ?
N4 C7 C12 C11 -178.81(13) . . . . ?
C8 C7 C12 C16 172.20(14) . . . . ?
N4 C7 C12 C16 -3.5(2) . . . . ?
C9 C8 C13 C15 50.6(2) . . . . ?
C7 C8 C13 C15 -133.50(16) . . . . ?
C9 C8 C13 C14 -70.46(18) . . . . ?
C7 C8 C13 C14 105.41(17) . . . . ?
C11 C12 C16 C18 -56.32(19) . . . . ?
C7 C12 C16 C18 128.39(16) . . . . ?
C11 C12 C16 C17 66.74(18) . . . . ?
C7 C12 C16 C17 -108.54(17) . . . . ?
C3 N3 C19 C24 111.17(16) . . . . ?
B2 N3 C19 C24 -64.1(2) . . . . ?
C3 N3 C19 C20 -66.59(19) . . . . ?
B2 N3 C19 C20 118.17(18) . . . . ?
C24 C19 C20 C21 -0.6(2) . . . . ?
N3 C19 C20 C21 177.16(14) . . . . ?
C24 C19 C20 C25 178.06(15) . . . . ?
N3 C19 C20 C25 -4.2(2) . . . . ?
C19 C20 C21 C22 1.3(2) . . . . ?
C25 C20 C21 C22 -177.35(16) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C20 C19 C24 C23 -0.7(2) . . . . ?
N3 C19 C24 C23 -178.35(14) . . . . ?
C20 C19 C24 C28 177.03(16) . . . . ?
N3 C19 C24 C28 -0.7(2) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C22 C23 C24 C28 -176.52(17) . . . . ?
C21 C20 C25 C26 98.22(18) . . . . ?
C19 C20 C25 C26 -80.35(19) . . . . ?
C21 C20 C25 C27 -26.8(2) . . . . ?
C19 C20 C25 C27 154.62(16) . . . . ?
C19 C24 C28 C31 166.6(5) . . . . ?
C23 C24 C28 C31 -15.7(5) . . . . ?
C19 C24 C28 C32 -115.8(2) . . . . ?
C23 C24 C28 C32 61.8(3) . . . . ?
C19 C24 C28 C30 -73.1(4) . . . . ?
C23 C24 C28 C30 104.6(4) . . . . ?
C19 C24 C28 C29 123.9(3) . . . . ?
C23 C24 C28 C29 -58.5(3) . . . . ?
C5 N5 C33 C34 80.27(18) . . . . ?
B3 N5 C33 C34 -93.43(19) . . . . ?
C5 N5 C33 C38 -98.60(17) . . . . ?
B3 N5 C33 C38 87.7(2) . . . . ?
C38 C33 C34 C35 0.6(2) . . . . ?
N5 C33 C34 C35 -178.29(14) . . . . ?
C38 C33 C34 C39 179.62(14) . . . . ?
N5 C33 C34 C39 0.8(2) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C39 C34 C35 C36 -179.45(16) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C36 C37 C38 C33 -0.7(2) . . . . ?
C36 C37 C38 C42 177.01(16) . . . . ?
C34 C33 C38 C37 -0.1(2) . . . . ?
N5 C33 C38 C37 178.78(14) . . . . ?
C34 C33 C38 C42 -177.73(14) . . . . ?
N5 C33 C38 C42 1.1(2) . . . . ?
C35 C34 C39 C41 78.2(2) . . . . ?
C33 C34 C39 C41 -100.90(18) . . . . ?
C35 C34 C39 C40 -45.8(2) . . . . ?
C33 C34 C39 C40 135.16(16) . . . . ?
C37 C38 C42 C44 28.4(2) . . . . ?
C33 C38 C42 C44 -153.99(15) . . . . ?
C37 C38 C42 C43 -94.74(19) . . . . ?
C33 C38 C42 C43 82.86(18) . . . . ?
C6 N6 C45 C50 91.72(17) . . . . ?
B3 N6 C45 C50 -113.88(17) . . . . ?
C6 N6 C45 C46 -84.69(17) . . . . ?
B3 N6 C45 C46 69.7(2) . . . . ?
C50 C45 C46 C47 0.2(2) . . . . ?
N6 C45 C46 C47 176.55(13) . . . . ?
C50 C45 C46 C51 -178.44(14) . . . . ?
N6 C45 C46 C51 -2.1(2) . . . . ?
C45 C46 C47 C48 0.0(2) . . . . ?
C51 C46 C47 C48 178.68(15) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C48 C49 C50 C45 0.6(2) . . . . ?
C48 C49 C50 C54 -177.12(16) . . . . ?
C46 C45 C50 C49 -0.5(2) . . . . ?
N6 C45 C50 C49 -176.80(14) . . . . ?
C46 C45 C50 C54 177.21(14) . . . . ?
N6 C45 C50 C54 0.9(2) . . . . ?
C47 C46 C51 C52 55.9(2) . . . . ?
C45 C46 C51 C52 -125.48(16) . . . . ?
C47 C46 C51 C53 -69.6(2) . . . . ?
C45 C46 C51 C53 109.03(17) . . . . ?
C49 C50 C54 C56 79.78(19) . . . . ?
C45 C50 C54 C56 -97.88(18) . . . . ?
C49 C50 C54 C55 -44.5(2) . . . . ?
C45 C50 C54 C55 137.86(16) . . . . ?
C57 C58 C59 C59 172.8(3) . . . 3_565 ?

_refine_diff_density_max         1.061
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.050


# start Validation Reply Form
_vrf_TYPE047_Cj1641              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_Cj1641              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_Cj1641              
;
PROBLEM: Maximum Transmission Factor Missing ............ ?
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_Cj1641              
;
PROBLEM: Minimum Transmission Factor Missing ............ ?
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_exp_3094_auto
_database_code_depnum_ccdc_archive 'CCDC 2309836'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C54 H76 B3 Br3 N6 O Si)'
_chemical_formula_sum            'C108 H152 B6 Br6 N12 O2 Si2'
_chemical_formula_weight         2250.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.58760(10)
_cell_length_b                   23.29940(10)
_cell_length_c                   24.94380(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11383.84(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    153105
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.9640
_cell_measurement_theta_min      3.7700
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            236655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.369
_diffrn_reflns_theta_min         3.439
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                24022
_reflns_number_total             24733
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 10827 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.228(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         24733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.036
_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)+(0.0619P)²+5.6004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(C107)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C108)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(C106)=Sof(H106)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=Sof(H1CC)=FVAR(1)
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28), C37(H37), C40(H40), C49(H49),
 C52(H52), C67(H67), C70(H70), C79(H79), C82(H82), C91(H91), C94(H94),
 C103(H103), C106(H106), C1A(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C2(H2A,H2B), C55(H55A,H55B), C56(H56A,H56B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C21(H21),
 C22(H22), C23(H23), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65),
 C75(H75), C76(H76), C77(H77), C87(H87), C88(H88), C89(H89), C99(H99),
 C100(H100), C101(H101)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10A,H10B,H10C),
 C105(H10D,H10E,H10F), C107(H10G,H10H,H10I), C108(H10J,H10K,H10L), C1B(H1BA,
 H1BB,H1BC), C1C(H1CA,H1CB,H1CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br -0.20790(2) 0.76724(2) 0.61345(2) 0.03892(9) Uani 1 1 d . . . . .
Br02 Br -0.12946(2) 0.70968(2) 0.73183(2) 0.03611(9) Uani 1 1 d . . . . .
Br03 Br -0.11775(2) 0.85729(2) 0.70272(2) 0.03589(9) Uani 1 1 d . . . . .
Si1 Si -0.11980(5) 0.77155(4) 0.66714(4) 0.02535(16) Uani 1 1 d . . . . .
O1 O -0.05350(12) 0.75797(10) 0.63294(9) 0.0258(5) Uani 1 1 d . . . . .
N1 N 0.06607(14) 0.78024(12) 0.65968(11) 0.0242(5) Uani 1 1 d . . . . .
N2 N 0.03919(14) 0.68448(12) 0.63722(11) 0.0233(5) Uani 1 1 d . . . . .
N3 N 0.09517(15) 0.86980(12) 0.71560(11) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.05491(15) 0.88795(11) 0.63144(10) 0.0231(5) Uani 1 1 d . . . . .
N5 N 0.03523(16) 0.60978(12) 0.56177(11) 0.0272(6) Uani 1 1 d . . . . .
N6 N -0.01901(15) 0.58208(12) 0.63834(11) 0.0249(5) Uani 1 1 d . . . . .
C1 C 0.12568(17) 0.74418(14) 0.67422(14) 0.0273(6) Uani 1 1 d . . . . .
H1B H 0.126549 0.736348 0.713226 0.033 Uiso 1 1 calc R U . . .
H1C H 0.168973 0.763059 0.663796 0.033 Uiso 1 1 calc R U . . .
C2 C 0.11473(17) 0.68917(14) 0.64249(14) 0.0280(6) Uani 1 1 d . . . . .
H2A H 0.136687 0.691683 0.606817 0.034 Uiso 1 1 calc R U . . .
H2B H 0.133612 0.655688 0.661915 0.034 Uiso 1 1 calc R U . . .
C3 C 0.09446(19) 0.92927(14) 0.70672(14) 0.0288(7) Uani 1 1 d . . . . .
H3 H 0.108696 0.957551 0.731774 0.035 Uiso 1 1 calc R U . . .
C4 C 0.07054(18) 0.93996(14) 0.65730(13) 0.0269(6) Uani 1 1 d . . . . .
H4 H 0.064999 0.977049 0.642081 0.032 Uiso 1 1 calc R U . . .
C5 C -0.01710(19) 0.53621(15) 0.60182(14) 0.0304(7) Uani 1 1 d . . . . .
H5 H -0.035392 0.499065 0.608181 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0143(2) 0.55262(15) 0.55678(15) 0.0312(7) Uani 1 1 d . . . . .
H6 H 0.021342 0.529122 0.526146 0.037 Uiso 1 1 calc R U . . .
C7 C 0.12913(18) 0.84759(14) 0.76227(13) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.0908(2) 0.82432(16) 0.80443(14) 0.0320(7) Uani 1 1 d . . . . .
C9 C 0.1250(2) 0.80492(18) 0.84985(15) 0.0388(8) Uani 1 1 d . . . . .
H9 H 0.099898 0.787643 0.878189 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1957(2) 0.8106(2) 0.85420(17) 0.0438(9) Uani 1 1 d . . . . .
H10 H 0.218631 0.798649 0.885853 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2317(2) 0.8336(2) 0.81234(18) 0.0413(9) Uani 1 1 d . . . . .
H11 H 0.279843 0.837439 0.815614 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2004(2) 0.85157(16) 0.76513(15) 0.0339(7) Uani 1 1 d . . . . .
C13 C 0.0135(2) 0.82436(17) 0.80233(14) 0.0337(7) Uani 1 1 d . . . . .
H13 H -0.000294 0.818224 0.764144 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0127(2) 0.8838(2) 0.81934(18) 0.0440(9) Uani 1 1 d . . . . .
H14A H 0.000091 0.891099 0.856706 0.066 Uiso 1 1 calc R U . . .
H14B H -0.062539 0.884998 0.815903 0.066 Uiso 1 1 calc R U . . .
H14C H 0.007601 0.913261 0.796267 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0202(2) 0.7775(2) 0.83572(16) 0.0431(9) Uani 1 1 d . . . . .
H15A H -0.001643 0.740088 0.825357 0.065 Uiso 1 1 calc R U . . .
H15B H -0.069586 0.777976 0.829495 0.065 Uiso 1 1 calc R U . . .
H15C H -0.010991 0.784435 0.873797 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2428(2) 0.87434(18) 0.71845(16) 0.0369(8) Uani 1 1 d . . . . .
H16 H 0.211715 0.879368 0.686990 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2732(2) 0.9326(2) 0.7320(2) 0.0472(10) Uani 1 1 d . . . . .
H17A H 0.303063 0.929002 0.763344 0.071 Uiso 1 1 calc R U . . .
H17B H 0.236428 0.959832 0.739916 0.071 Uiso 1 1 calc R U . . .
H17C H 0.299857 0.946660 0.701394 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2987(2) 0.8320(2) 0.7025(2) 0.0470(10) Uani 1 1 d . . . . .
H18A H 0.321737 0.845761 0.670063 0.071 Uiso 1 1 calc R U . . .
H18B H 0.278404 0.794301 0.695515 0.071 Uiso 1 1 calc R U . . .
H18C H 0.332008 0.828749 0.731696 0.071 Uiso 1 1 calc R U . . .
C19 C 0.04120(18) 0.88759(14) 0.57495(13) 0.0254(6) Uani 1 1 d . . . . .
C20 C 0.0901(2) 0.86328(15) 0.54015(14) 0.0306(7) Uani 1 1 d . . . . .
C21 C 0.0764(2) 0.86372(17) 0.48504(15) 0.0385(8) Uani 1 1 d . . . . .
H21 H 0.108343 0.847271 0.460881 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0167(2) 0.88782(18) 0.46527(15) 0.0391(9) Uani 1 1 d . . . . .
H22 H 0.007867 0.887225 0.427837 0.047 Uiso 1 1 calc R U . . .
C23 C -0.0296(2) 0.91261(16) 0.49969(14) 0.0344(8) Uani 1 1 d . . . . .
H23 H -0.070231 0.929093 0.485635 0.041 Uiso 1 1 calc R U . . .
C24 C -0.01795(19) 0.91392(15) 0.55507(14) 0.0284(7) Uani 1 1 d . . . . .
C25 C 0.1593(2) 0.84307(16) 0.56004(15) 0.0331(7) Uani 1 1 d . . . . .
H25 H 0.153437 0.830460 0.598078 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1884(3) 0.7919(2) 0.5286(2) 0.0473(10) Uani 1 1 d . . . . .
H26A H 0.152637 0.763099 0.523431 0.071 Uiso 1 1 calc R U . . .
H26B H 0.226357 0.774965 0.548771 0.071 Uiso 1 1 calc R U . . .
H26C H 0.204938 0.805143 0.493647 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2097(2) 0.8929(2) 0.5600(2) 0.0472(10) Uani 1 1 d . . . . .
H27A H 0.214055 0.908205 0.523550 0.071 Uiso 1 1 calc R U . . .
H27B H 0.254378 0.879420 0.572445 0.071 Uiso 1 1 calc R U . . .
H27C H 0.193157 0.923198 0.583972 0.071 Uiso 1 1 calc R U . . .
C28 C -0.06772(19) 0.94726(16) 0.58991(14) 0.0311(7) Uani 1 1 d . . . . .
H28 H -0.057378 0.938514 0.628304 0.037 Uiso 1 1 calc R U . . .
C29 C -0.1424(2) 0.9308(2) 0.57888(19) 0.0471(10) Uani 1 1 d . . . . .
H29A H -0.155053 0.943158 0.542669 0.071 Uiso 1 1 calc R U . . .
H29B H -0.172053 0.949674 0.605127 0.071 Uiso 1 1 calc R U . . .
H29C H -0.147563 0.889092 0.581800 0.071 Uiso 1 1 calc R U . . .
C30 C -0.0586(2) 1.01202(18) 0.58111(16) 0.0399(9) Uani 1 1 d . . . . .
H30A H -0.010524 1.022302 0.586370 0.060 Uiso 1 1 calc R U . . .
H30B H -0.086887 1.033111 0.606825 0.060 Uiso 1 1 calc R U . . .
H30C H -0.072467 1.021979 0.544536 0.060 Uiso 1 1 calc R U . . .
C31 C -0.05753(18) 0.57675(14) 0.68705(13) 0.0252(6) Uani 1 1 d . . . . .
C32 C -0.02415(19) 0.57975(14) 0.73683(14) 0.0278(6) Uani 1 1 d . . . . .
C33 C -0.0636(2) 0.57769(16) 0.78340(14) 0.0313(7) Uani 1 1 d . . . . .
H33 H -0.041942 0.581032 0.817328 0.038 Uiso 1 1 calc R U . . .
C34 C -0.1339(2) 0.57085(15) 0.78101(15) 0.0332(7) Uani 1 1 d . . . . .
H34 H -0.160132 0.570023 0.813027 0.040 Uiso 1 1 calc R U . . .
C35 C -0.16538(19) 0.56528(15) 0.73191(16) 0.0310(7) Uani 1 1 d . . . . .
H35 H -0.213299 0.559155 0.730603 0.037 Uiso 1 1 calc R U . . .
C36 C -0.12881(18) 0.56838(14) 0.68418(14) 0.0276(6) Uani 1 1 d . . . . .
C37 C 0.05267(19) 0.58233(16) 0.74177(15) 0.0318(7) Uani 1 1 d . . . . .
H37 H 0.071885 0.589290 0.705199 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0759(2) 0.6313(2) 0.7780(2) 0.0474(10) Uani 1 1 d . . . . .
H38A H 0.055534 0.667357 0.765601 0.071 Uiso 1 1 calc R U . . .
H38B H 0.125766 0.634358 0.776756 0.071 Uiso 1 1 calc R U . . .
H38C H 0.061302 0.623645 0.814881 0.071 Uiso 1 1 calc R U . . .
C39 C 0.0803(2) 0.52461(19) 0.76182(18) 0.0399(8) Uani 1 1 d . . . . .
H39A H 0.062156 0.516781 0.797697 0.060 Uiso 1 1 calc R U . . .
H39B H 0.130244 0.526120 0.763326 0.060 Uiso 1 1 calc R U . . .
H39C H 0.066092 0.494044 0.737235 0.060 Uiso 1 1 calc R U . . .
C40 C -0.1675(2) 0.56289(18) 0.63124(16) 0.0349(8) Uani 1 1 d . . . . .
H40 H -0.135575 0.573270 0.601477 0.042 Uiso 1 1 calc R U . . .
C41 C -0.1910(2) 0.5008(2) 0.6226(2) 0.0474(10) Uani 1 1 d . . . . .
H41A H -0.151558 0.474996 0.624913 0.071 Uiso 1 1 calc R U . . .
H41B H -0.212103 0.497200 0.587156 0.071 Uiso 1 1 calc R U . . .
H41C H -0.224324 0.490430 0.650276 0.071 Uiso 1 1 calc R U . . .
C42 C -0.2293(2) 0.6031(2) 0.6284(2) 0.0505(11) Uani 1 1 d . . . . .
H42A H -0.263475 0.591035 0.654805 0.076 Uiso 1 1 calc R U . . .
H42B H -0.249152 0.601623 0.592420 0.076 Uiso 1 1 calc R U . . .
H42C H -0.214720 0.642482 0.636336 0.076 Uiso 1 1 calc R U . . .
C43 C 0.06371(18) 0.64027(15) 0.51690(13) 0.0284(7) Uani 1 1 d . . . . .
C44 C 0.1308(2) 0.62730(16) 0.50030(14) 0.0318(7) Uani 1 1 d . . . . .
C45 C 0.1547(2) 0.65392(18) 0.45385(16) 0.0368(8) Uani 1 1 d . . . . .
H45 H 0.199050 0.644906 0.441017 0.044 Uiso 1 1 calc R U . . .
C46 C 0.1153(2) 0.69308(19) 0.42609(15) 0.0394(8) Uani 1 1 d . . . . .
H46 H 0.132704 0.710622 0.394540 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0506(2) 0.70680(19) 0.44415(15) 0.0379(8) Uani 1 1 d . . . . .
H47 H 0.024371 0.734563 0.425313 0.045 Uiso 1 1 calc R U . . .
C48 C 0.02307(19) 0.68055(16) 0.48957(14) 0.0309(7) Uani 1 1 d . . . . .
C49 C 0.1766(2) 0.58634(18) 0.53055(17) 0.0376(8) Uani 1 1 d . . . . .
H49 H 0.152890 0.575424 0.564561 0.045 Uiso 1 1 calc R U . . .
C50 C 0.2444(2) 0.6145(2) 0.5453(2) 0.0464(10) Uani 1 1 d . . . . .
H50A H 0.271150 0.621242 0.512750 0.070 Uiso 1 1 calc R U . . .
H50B H 0.269900 0.589235 0.569507 0.070 Uiso 1 1 calc R U . . .
H50C H 0.235621 0.651225 0.563281 0.070 Uiso 1 1 calc R U . . .
C51 C 0.1886(3) 0.5313(2) 0.4979(2) 0.0515(11) Uani 1 1 d . . . . .
H51A H 0.144974 0.511761 0.492029 0.077 Uiso 1 1 calc R U . . .
H51B H 0.219548 0.505868 0.517652 0.077 Uiso 1 1 calc R U . . .
H51C H 0.209051 0.541215 0.463264 0.077 Uiso 1 1 calc R U . . .
C52 C -0.0500(2) 0.69371(17) 0.50699(15) 0.0338(7) Uani 1 1 d . . . . .
H52 H -0.051518 0.689450 0.546860 0.041 Uiso 1 1 calc R U . . .
C53 C -0.0729(3) 0.7543(2) 0.4943(2) 0.0514(11) Uani 1 1 d . . . . .
H53A H -0.039181 0.781669 0.508105 0.077 Uiso 1 1 calc R U . . .
H53B H -0.117207 0.761584 0.511262 0.077 Uiso 1 1 calc R U . . .
H53C H -0.077125 0.758917 0.455411 0.077 Uiso 1 1 calc R U . . .
C54 C -0.0988(3) 0.6493(3) 0.4838(3) 0.0606(14) Uani 1 1 d . . . . .
H54A H -0.096010 0.649930 0.444614 0.091 Uiso 1 1 calc R U . . .
H54B H -0.145596 0.658394 0.494987 0.091 Uiso 1 1 calc R U . . .
H54C H -0.086385 0.611116 0.497003 0.091 Uiso 1 1 calc R U . . .
B1 B 0.01435(18) 0.74147(16) 0.64252(14) 0.0224(6) Uani 1 1 d . . . . .
B2 B 0.06980(19) 0.84171(16) 0.66814(14) 0.0242(7) Uani 1 1 d . . . . .
B3 B 0.01581(18) 0.62999(16) 0.61396(15) 0.0238(7) Uani 1 1 d . . . . .
Br04 Br 0.68626(2) 0.63586(2) 0.79502(2) 0.04182(10) Uani 1 1 d . . . . .
Br05 Br 0.69950(2) 0.78111(2) 0.75970(2) 0.04190(10) Uani 1 1 d . . . . .
Br06 Br 0.78017(2) 0.72790(2) 0.87995(2) 0.04919(12) Uani 1 1 d . . . . .
Si2 Si 0.69072(5) 0.72291(4) 0.82755(4) 0.03022(19) Uani 1 1 d . . . . .
O2 O 0.62548(13) 0.73859(11) 0.86247(10) 0.0314(5) Uani 1 1 d . . . . .
N7 N 0.53028(15) 0.80938(13) 0.85978(12) 0.0280(6) Uani 1 1 d . . . . .
N8 N 0.50468(16) 0.71239(13) 0.84193(12) 0.0290(6) Uani 1 1 d . . . . .
N9 N 0.52978(15) 0.89719(13) 0.92109(12) 0.0283(6) Uani 1 1 d . . . . .
N10 N 0.58123(17) 0.91235(13) 0.84033(12) 0.0311(6) Uani 1 1 d . . . . .
N11 N 0.51354(17) 0.60719(13) 0.87886(12) 0.0308(6) Uani 1 1 d . . . . .
N12 N 0.45952(16) 0.62000(13) 0.79839(13) 0.0328(6) Uani 1 1 d . . . . .
C55 C 0.45463(19) 0.80318(16) 0.85887(16) 0.0333(7) Uani 1 1 d . . . . .
H55A H 0.433065 0.835558 0.839541 0.040 Uiso 1 1 calc R U . . .
H55B H 0.435923 0.801421 0.895700 0.040 Uiso 1 1 calc R U . . .
C56 C 0.44306(19) 0.74674(16) 0.82930(17) 0.0346(8) Uani 1 1 d . . . . .
H56A H 0.401247 0.727357 0.842317 0.042 Uiso 1 1 calc R U . . .
H56B H 0.438943 0.753188 0.790201 0.042 Uiso 1 1 calc R U . . .
C57 C 0.4867(2) 0.55469(16) 0.86038(16) 0.0361(8) Uani 1 1 d . . . . .
H57 H 0.491037 0.518995 0.878465 0.043 Uiso 1 1 calc R U . . .
C58 C 0.4543(2) 0.56232(16) 0.81370(17) 0.0364(8) Uani 1 1 d . . . . .
H58 H 0.431418 0.533201 0.794031 0.044 Uiso 1 1 calc R U . . .
C59 C 0.54426(19) 0.95559(16) 0.91553(15) 0.0317(7) Uani 1 1 d . . . . .
H59 H 0.534051 0.984402 0.941256 0.038 Uiso 1 1 calc R U . . .
C60 C 0.5748(2) 0.96458(16) 0.86816(15) 0.0333(7) Uani 1 1 d . . . . .
H60 H 0.589915 1.000811 0.855319 0.040 Uiso 1 1 calc R U . . .
C61 C 0.5372(2) 0.61107(17) 0.93303(15) 0.0362(8) Uani 1 1 d . . . . .
C62 C 0.5971(3) 0.58272(18) 0.94781(16) 0.0417(9) Uani 1 1 d . . . . .
C63 C 0.6168(3) 0.5854(2) 1.00188(19) 0.0579(13) Uani 1 1 d . . . . .
H63 H 0.657758 0.567101 1.012894 0.070 Uiso 1 1 calc R U . . .
C64 C 0.5785(4) 0.6137(3) 1.0388(2) 0.0711(18) Uani 1 1 d . . . . .
H64 H 0.592794 0.614885 1.075151 0.085 Uiso 1 1 calc R U . . .
C65 C 0.5190(4) 0.6408(2) 1.02366(19) 0.0642(15) Uani 1 1 d . . . . .
H65 H 0.492660 0.660324 1.049921 0.077 Uiso 1 1 calc R U . . .
C66 C 0.4967(3) 0.64002(19) 0.97088(17) 0.0470(10) Uani 1 1 d . . . . .
C67 C 0.6400(2) 0.5473(2) 0.90970(18) 0.0430(9) Uani 1 1 d . . . . .
H67 H 0.624748 0.555671 0.872245 0.052 Uiso 1 1 calc R U . . .
C68 C 0.7168(3) 0.5599(3) 0.9137(3) 0.0673(16) Uani 1 1 d . . . . .
H68A H 0.724465 0.601265 0.909999 0.101 Uiso 1 1 calc R U . . .
H68B H 0.740944 0.539518 0.885058 0.101 Uiso 1 1 calc R U . . .
H68C H 0.733846 0.546966 0.948593 0.101 Uiso 1 1 calc R U . . .
C69 C 0.6290(3) 0.4828(2) 0.9206(2) 0.0519(11) Uani 1 1 d . . . . .
H69A H 0.647777 0.473029 0.955881 0.078 Uiso 1 1 calc R U . . .
H69B H 0.652304 0.460266 0.892941 0.078 Uiso 1 1 calc R U . . .
H69C H 0.580079 0.474162 0.919978 0.078 Uiso 1 1 calc R U . . .
C70 C 0.4275(3) 0.6645(2) 0.95701(19) 0.0486(11) Uani 1 1 d . . . . .
H70 H 0.429539 0.677196 0.918745 0.058 Uiso 1 1 calc R U . . .
C71 C 0.3724(4) 0.6179(3) 0.9607(3) 0.0742(18) Uani 1 1 d . . . . .
H71A H 0.384871 0.585657 0.937435 0.111 Uiso 1 1 calc R U . . .
H71B H 0.328502 0.633773 0.949134 0.111 Uiso 1 1 calc R U . . .
H71C H 0.368782 0.604534 0.997814 0.111 Uiso 1 1 calc R U . . .
C72 C 0.4061(4) 0.7165(3) 0.9902(3) 0.0674(16) Uani 1 1 d . . . . .
H72A H 0.365011 0.733636 0.974432 0.101 Uiso 1 1 calc R U . . .
H72B H 0.443045 0.744778 0.990336 0.101 Uiso 1 1 calc R U . . .
H72C H 0.396330 0.704338 1.026991 0.101 Uiso 1 1 calc R U . . .
C73 C 0.4263(2) 0.64054(17) 0.75107(17) 0.0378(8) Uani 1 1 d . . . . .
C74 C 0.3549(2) 0.64632(19) 0.7509(2) 0.0469(10) Uani 1 1 d . . . . .
C75 C 0.3235(3) 0.6657(2) 0.7033(3) 0.0604(14) Uani 1 1 d . . . . .
H75 H 0.275218 0.669067 0.701791 0.072 Uiso 1 1 calc R U . . .
C76 C 0.3623(3) 0.6797(2) 0.6586(2) 0.0632(15) Uani 1 1 d . . . . .
H76 H 0.340455 0.692746 0.626839 0.076 Uiso 1 1 calc R U . . .
C77 C 0.4316(3) 0.6749(2) 0.66023(19) 0.0528(12) Uani 1 1 d . . . . .
H77 H 0.457497 0.685584 0.629597 0.063 Uiso 1 1 calc R U . . .
C78 C 0.4658(2) 0.65464(18) 0.70579(17) 0.0422(9) Uani 1 1 d . . . . .
C79 C 0.3123(2) 0.6331(2) 0.7995(3) 0.0546(12) Uani 1 1 d . . . . .
H79 H 0.344284 0.626914 0.830280 0.065 Uiso 1 1 calc R U . . .
C80 C 0.2716(3) 0.5778(3) 0.7919(4) 0.0765(19) Uani 1 1 d . . . . .
H80A H 0.235629 0.584090 0.765305 0.115 Uiso 1 1 calc R U . . .
H80B H 0.250969 0.566531 0.826149 0.115 Uiso 1 1 calc R U . . .
H80C H 0.302158 0.547234 0.779507 0.115 Uiso 1 1 calc R U . . .
C81 C 0.2645(3) 0.6821(2) 0.8148(3) 0.0672(16) Uani 1 1 d . . . . .
H81A H 0.291078 0.717302 0.819975 0.101 Uiso 1 1 calc R U . . .
H81B H 0.240620 0.672463 0.848118 0.101 Uiso 1 1 calc R U . . .
H81C H 0.231094 0.688017 0.786076 0.101 Uiso 1 1 calc R U . . .
C82 C 0.5423(2) 0.6456(2) 0.70620(16) 0.0429(9) Uani 1 1 d . . . . .
H82 H 0.558420 0.654675 0.743283 0.051 Uiso 1 1 calc R U . . .
C83 C 0.5824(3) 0.6840(2) 0.66811(17) 0.0491(11) Uani 1 1 d . . . . .
H83A H 0.571094 0.674037 0.630990 0.074 Uiso 1 1 calc R U . . .
H83B H 0.631418 0.678463 0.674061 0.074 Uiso 1 1 calc R U . . .
H83C H 0.570515 0.724241 0.674773 0.074 Uiso 1 1 calc R U . . .
C84 C 0.5593(3) 0.5823(2) 0.6959(2) 0.0508(11) Uani 1 1 d . . . . .
H84A H 0.537629 0.558482 0.723440 0.076 Uiso 1 1 calc R U . . .
H84B H 0.608851 0.576897 0.697128 0.076 Uiso 1 1 calc R U . . .
H84C H 0.542149 0.571106 0.660475 0.076 Uiso 1 1 calc R U . . .
C85 C 0.50503(18) 0.87517(15) 0.97130(14) 0.0288(7) Uani 1 1 d . . . . .
C86 C 0.5495(2) 0.84432(16) 1.00452(15) 0.0326(7) Uani 1 1 d . . . . .
C87 C 0.5266(2) 0.82798(18) 1.05503(16) 0.0388(8) Uani 1 1 d . . . . .
H87 H 0.556083 0.807026 1.078115 0.047 Uiso 1 1 calc R U . . .
C88 C 0.4607(2) 0.84204(19) 1.07230(16) 0.0392(8) Uani 1 1 d . . . . .
H88 H 0.446034 0.831565 1.107259 0.047 Uiso 1 1 calc R U . . .
C89 C 0.4171(2) 0.87112(18) 1.03846(16) 0.0360(8) Uani 1 1 d . . . . .
H89 H 0.372052 0.879705 1.050163 0.043 Uiso 1 1 calc R U . . .
C90 C 0.43774(19) 0.88817(16) 0.98737(15) 0.0306(7) Uani 1 1 d . . . . .
C91 C 0.6229(2) 0.83089(19) 0.98689(16) 0.0393(8) Uani 1 1 d . . . . .
H91 H 0.621867 0.826293 0.947042 0.047 Uiso 1 1 calc R U . . .
C92 C 0.6703(3) 0.8812(3) 0.9988(3) 0.0654(15) Uani 1 1 d . . . . .
H92A H 0.673012 0.887083 1.037695 0.098 Uiso 1 1 calc R U . . .
H92B H 0.652505 0.915989 0.981768 0.098 Uiso 1 1 calc R U . . .
H92C H 0.715969 0.872853 0.984765 0.098 Uiso 1 1 calc R U . . .
C93 C 0.6500(3) 0.7745(3) 1.0099(2) 0.0670(16) Uani 1 1 d . . . . .
H93A H 0.694897 0.766209 0.994448 0.101 Uiso 1 1 calc R U . . .
H93B H 0.618344 0.743322 1.001180 0.101 Uiso 1 1 calc R U . . .
H93C H 0.654133 0.777889 1.048969 0.101 Uiso 1 1 calc R U . . .
C94 C 0.3881(2) 0.92003(17) 0.95124(16) 0.0356(8) Uani 1 1 d . . . . .
H94 H 0.410502 0.925808 0.915641 0.043 Uiso 1 1 calc R U . . .
C95 C 0.3714(2) 0.97942(18) 0.9747(2) 0.0439(9) Uani 1 1 d . . . . .
H95A H 0.349361 0.974755 1.009756 0.066 Uiso 1 1 calc R U . . .
H95B H 0.340487 0.999890 0.950457 0.066 Uiso 1 1 calc R U . . .
H95C H 0.413636 1.001465 0.978996 0.066 Uiso 1 1 calc R U . . .
C96 C 0.3222(2) 0.8853(2) 0.9423(2) 0.0436(9) Uani 1 1 d . . . . .
H96A H 0.333900 0.846655 0.929705 0.065 Uiso 1 1 calc R U . . .
H96B H 0.293831 0.904519 0.915392 0.065 Uiso 1 1 calc R U . . .
H96C H 0.296925 0.882481 0.976109 0.065 Uiso 1 1 calc R U . . .
C97 C 0.6192(2) 0.91299(15) 0.79076(15) 0.0333(7) Uani 1 1 d . . . . .
C98 C 0.6888(2) 0.92824(16) 0.79245(16) 0.0354(8) Uani 1 1 d . . . . .
C99 C 0.7240(2) 0.93125(18) 0.74376(17) 0.0400(9) Uani 1 1 d . . . . .
H99 H 0.770725 0.942099 0.743797 0.048 Uiso 1 1 calc R U . . .
C100 C 0.6924(2) 0.91884(18) 0.69562(17) 0.0418(9) Uani 1 1 d . . . . .
H100 H 0.717558 0.920797 0.663093 0.050 Uiso 1 1 calc R U . . .
C101 C 0.6238(2) 0.90348(17) 0.69482(16) 0.0389(8) Uani 1 1 d . . . . .
H101 H 0.602301 0.895124 0.661572 0.047 Uiso 1 1 calc R U . . .
C102 C 0.5861(2) 0.90018(17) 0.74210(16) 0.0357(8) Uani 1 1 d . . . . .
C103 C 0.7271(2) 0.9394(2) 0.84483(18) 0.0442(10) Uani 1 1 d . . . . .
H103 H 0.693239 0.937730 0.874804 0.053 Uiso 1 1 calc R U . . .
C104 C 0.7582(6) 0.9991(4) 0.8445(3) 0.113(4) Uani 1 1 d . . . . .
H10A H 0.801649 0.998310 0.825040 0.169 Uiso 1 1 calc R U . . .
H10B H 0.766124 1.011774 0.881429 0.169 Uiso 1 1 calc R U . . .
H10C H 0.726843 1.025868 0.826736 0.169 Uiso 1 1 calc R U . . .
C105 C 0.7793(4) 0.8947(4) 0.8546(3) 0.108(4) Uani 1 1 d . . . . .
H10D H 0.756889 0.859099 0.865927 0.162 Uiso 1 1 calc R U . . .
H10E H 0.810613 0.907608 0.882758 0.162 Uiso 1 1 calc R U . . .
H10F H 0.805026 0.887711 0.821508 0.162 Uiso 1 1 calc R U . . .
C106 C 0.5112(18) 0.8858(13) 0.7362(14) 0.050(9) Uani 0.535(12) 1 d . . P A 1
H106 H 0.491368 0.886372 0.773164 0.060 Uiso 0.535(12) 1 calc R U P A 1
C107 C 0.4658(5) 0.9305(5) 0.7531(4) 0.046(3) Uani 0.465(12) 1 d . . P A 2
H10G H 0.472076 0.959185 0.724805 0.069 Uiso 0.465(12) 1 calc R U P A 2
H10H H 0.477795 0.947329 0.787840 0.069 Uiso 0.465(12) 1 calc R U P A 2
H10I H 0.417969 0.918085 0.753737 0.069 Uiso 0.465(12) 1 calc R U P A 2
C108 C 0.4946(5) 0.8529(5) 0.6896(4) 0.048(3) Uani 0.465(12) 1 d . . P A 2
H10J H 0.449454 0.834895 0.691554 0.071 Uiso 0.465(12) 1 calc R U P A 2
H10K H 0.528878 0.823730 0.680718 0.071 Uiso 0.465(12) 1 calc R U P A 2
H10L H 0.494397 0.882630 0.661847 0.071 Uiso 0.465(12) 1 calc R U P A 2
C1A C 0.5115(14) 0.8791(11) 0.7421(12) 0.023(4) Uani 0.465(12) 1 d . . P A 2
H1A H 0.505208 0.849974 0.771133 0.028 Uiso 0.465(12) 1 calc R U P A 2
C1B C 0.5036(5) 0.8215(4) 0.7147(4) 0.044(2) Uani 0.535(12) 1 d . . P A 1
H1BA H 0.455671 0.809586 0.717206 0.067 Uiso 0.535(12) 1 calc R U P A 1
H1BB H 0.531834 0.795779 0.736514 0.067 Uiso 0.535(12) 1 calc R U P A 1
H1BC H 0.518484 0.819609 0.677262 0.067 Uiso 0.535(12) 1 calc R U P A 1
C1C C 0.4679(5) 0.9233(4) 0.7031(4) 0.053(3) Uani 0.535(12) 1 d . . P A 1
H1CA H 0.484401 0.922871 0.666004 0.080 Uiso 0.535(12) 1 calc R U P A 1
H1CB H 0.469649 0.962565 0.717065 0.080 Uiso 0.535(12) 1 calc R U P A 1
H1CC H 0.420657 0.909379 0.704105 0.080 Uiso 0.535(12) 1 calc R U P A 1
B4 B 0.5567(2) 0.75280(17) 0.85496(15) 0.0264(7) Uani 1 1 d . . . . .
B5 B 0.5510(2) 0.86779(17) 0.87303(15) 0.0273(7) Uani 1 1 d . . . . .
B6 B 0.4964(2) 0.65034(17) 0.83990(16) 0.0292(8) 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
Br01 Si1 2.1867(10) . ?
Br02 Si1 2.1719(10) . ?
Br03 Si1 2.1865(10) . ?
Si1 O1 1.586(2) . ?
O1 B1 1.404(4) . ?
N1 C1 1.483(4) . ?
N1 B1 1.423(4) . ?
N1 B2 1.450(5) . ?
N2 C2 1.490(4) . ?
N2 B1 1.420(5) . ?
N2 B3 1.469(4) . ?
N3 C3 1.403(4) . ?
N3 C7 1.437(4) . ?
N3 B2 1.441(4) . ?
N4 C4 1.406(4) . ?
N4 C19 1.435(4) . ?
N4 B2 1.444(4) . ?
N5 C6 1.399(4) . ?
N5 C43 1.438(4) . ?
N5 B3 1.436(4) . ?
N6 C5 1.405(4) . ?
N6 C31 1.436(4) . ?
N6 B3 1.443(4) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C2 1.522(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.342(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.337(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C7 C12 1.400(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.516(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(6) . ?
C12 C16 1.526(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.537(6) . ?
C13 C15 1.522(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.522(6) . ?
C16 C18 1.528(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.411(5) . ?
C19 C24 1.402(5) . ?
C20 C21 1.401(5) . ?
C20 C25 1.518(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(5) . ?
C24 C28 1.520(5) . ?
C25 H25 1.0000 . ?
C25 C26 1.536(6) . ?
C25 C27 1.525(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.536(5) . ?
C28 C30 1.535(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.405(5) . ?
C31 C36 1.412(5) . ?
C32 C33 1.396(5) . ?
C32 C37 1.511(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(5) . ?
C36 C40 1.528(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.525(6) . ?
C37 C39 1.533(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.534(6) . ?
C40 C42 1.533(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.411(5) . ?
C43 C48 1.407(5) . ?
C44 C45 1.395(5) . ?
C44 C49 1.512(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(5) . ?
C48 C52 1.527(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.527(6) . ?
C49 C51 1.537(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.515(6) . ?
C52 C54 1.523(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Br04 Si2 2.1865(11) . ?
Br05 Si2 2.1756(11) . ?
Br06 Si2 2.1889(11) . ?
Si2 O2 1.589(3) . ?
O2 B4 1.400(5) . ?
N7 C55 1.489(5) . ?
N7 B4 1.421(5) . ?
N7 B5 1.458(5) . ?
N8 C56 1.482(5) . ?
N8 B4 1.425(5) . ?
N8 B6 1.456(5) . ?
N9 C59 1.397(5) . ?
N9 C85 1.438(4) . ?
N9 B5 1.442(5) . ?
N10 C60 1.406(5) . ?
N10 C97 1.443(5) . ?
N10 B5 1.447(5) . ?
N11 C57 1.409(5) . ?
N11 C61 1.431(5) . ?
N11 B6 1.438(5) . ?
N12 C58 1.401(5) . ?
N12 C73 1.430(5) . ?
N12 B6 1.447(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.525(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C58 1.338(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.341(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.397(6) . ?
C61 C66 1.405(6) . ?
C62 C63 1.404(6) . ?
C62 C67 1.513(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.358(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(7) . ?
C66 C70 1.511(8) . ?
C67 H67 1.0000 . ?
C67 C68 1.536(7) . ?
C67 C69 1.541(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.533(8) . ?
C70 C72 1.524(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.405(6) . ?
C73 C78 1.407(7) . ?
C74 C75 1.412(7) . ?
C74 C79 1.504(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.364(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.401(6) . ?
C78 C82 1.514(7) . ?
C79 H79 1.0000 . ?
C79 C80 1.527(7) . ?
C79 C81 1.525(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.523(6) . ?
C82 C84 1.534(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.401(5) . ?
C85 C90 1.411(5) . ?
C86 C87 1.391(5) . ?
C86 C91 1.534(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.400(6) . ?
C88 H88 0.9500 . ?
C88 C89 1.379(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.395(5) . ?
C90 C94 1.520(5) . ?
C91 H91 1.0000 . ?
C91 C92 1.526(7) . ?
C91 C93 1.529(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.538(6) . ?
C94 C96 1.539(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.410(6) . ?
C97 C102 1.408(6) . ?
C98 C99 1.398(5) . ?
C98 C103 1.529(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.381(7) . ?
C100 H100 0.9500 . ?
C100 C101 1.392(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.393(5) . ?
C102 C106 1.51(3) . ?
C102 C1A 1.54(3) . ?
C103 H103 1.0000 . ?
C103 C104 1.518(8) . ?
C103 C105 1.481(8) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H106 1.0000 . ?
C106 C1B 1.60(3) . ?
C106 C1C 1.47(3) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C107 C1A 1.52(3) . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C108 C1A 1.48(2) . ?
C1A H1A 1.0000 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 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
Br02 Si1 Br01 110.84(4) . . ?
Br02 Si1 Br03 107.84(4) . . ?
Br03 Si1 Br01 107.76(4) . . ?
O1 Si1 Br01 107.92(10) . . ?
O1 Si1 Br02 109.79(10) . . ?
O1 Si1 Br03 112.69(10) . . ?
B1 O1 Si1 137.6(2) . . ?
B1 N1 C1 105.9(3) . . ?
B1 N1 B2 135.0(3) . . ?
B2 N1 C1 119.0(3) . . ?
B1 N2 C2 105.3(3) . . ?
B1 N2 B3 137.6(3) . . ?
B3 N2 C2 114.1(3) . . ?
C3 N3 C7 119.2(3) . . ?
C3 N3 B2 108.4(3) . . ?
C7 N3 B2 131.4(3) . . ?
C4 N4 C19 119.8(3) . . ?
C4 N4 B2 108.0(3) . . ?
C19 N4 B2 131.0(3) . . ?
C6 N5 C43 121.0(3) . . ?
C6 N5 B3 108.4(3) . . ?
B3 N5 C43 130.3(3) . . ?
C5 N6 C31 119.8(3) . . ?
C5 N6 B3 107.6(3) . . ?
C31 N6 B3 132.2(3) . . ?
N1 C1 H1B 111.0 . . ?
N1 C1 H1C 111.0 . . ?
N1 C1 C2 103.8(3) . . ?
H1B C1 H1C 109.0 . . ?
C2 C1 H1B 111.0 . . ?
C2 C1 H1C 111.0 . . ?
N2 C2 C1 104.3(3) . . ?
N2 C2 H2A 110.9 . . ?
N2 C2 H2B 110.9 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N3 C3 H3 125.3 . . ?
C4 C3 N3 109.4(3) . . ?
C4 C3 H3 125.3 . . ?
N4 C4 H4 125.1 . . ?
C3 C4 N4 109.7(3) . . ?
C3 C4 H4 125.1 . . ?
N6 C5 H5 125.1 . . ?
C6 C5 N6 109.9(3) . . ?
C6 C5 H5 125.1 . . ?
N5 C6 H6 125.3 . . ?
C5 C6 N5 109.4(3) . . ?
C5 C6 H6 125.3 . . ?
C8 C7 N3 120.0(3) . . ?
C12 C7 N3 118.6(3) . . ?
C12 C7 C8 121.4(3) . . ?
C7 C8 C13 120.6(3) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C13 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(4) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C16 121.8(3) . . ?
C11 C12 C7 117.6(4) . . ?
C11 C12 C16 120.6(4) . . ?
C8 C13 H13 107.6 . . ?
C8 C13 C14 108.9(3) . . ?
C8 C13 C15 114.4(3) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 110.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.9 . . ?
C12 C16 C18 111.4(4) . . ?
C17 C16 C12 110.8(3) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 110.7(3) . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N4 118.7(3) . . ?
C24 C19 N4 120.0(3) . . ?
C24 C19 C20 121.3(3) . . ?
C19 C20 C25 122.0(3) . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 C25 119.6(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C28 123.5(3) . . ?
C23 C24 C19 118.3(3) . . ?
C23 C24 C28 118.1(3) . . ?
C20 C25 H25 107.4 . . ?
C20 C25 C26 113.9(3) . . ?
C20 C25 C27 110.0(3) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 110.5(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 108.3 . . ?
C24 C28 C29 112.4(3) . . ?
C24 C28 C30 110.2(3) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C30 C28 C29 109.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N6 119.9(3) . . ?
C32 C31 C36 120.8(3) . . ?
C36 C31 N6 119.3(3) . . ?
C31 C32 C37 122.5(3) . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 C37 119.0(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.7(3) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C40 123.1(3) . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C40 118.7(3) . . ?
C32 C37 H37 107.9 . . ?
C32 C37 C38 112.0(3) . . ?
C32 C37 C39 110.1(3) . . ?
C38 C37 H37 107.9 . . ?
C38 C37 C39 111.0(3) . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 108.2 . . ?
C36 C40 C41 110.4(3) . . ?
C36 C40 C42 112.3(3) . . ?
C41 C40 H40 108.2 . . ?
C42 C40 H40 108.2 . . ?
C42 C40 C41 109.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N5 119.0(3) . . ?
C48 C43 N5 119.1(3) . . ?
C48 C43 C44 121.9(3) . . ?
C43 C44 C49 122.8(3) . . ?
C45 C44 C43 117.4(4) . . ?
C45 C44 C49 119.8(4) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(4) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.1(4) . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C52 121.8(3) . . ?
C47 C48 C43 117.9(4) . . ?
C47 C48 C52 120.3(4) . . ?
C44 C49 H49 108.0 . . ?
C44 C49 C50 111.4(3) . . ?
C44 C49 C51 110.7(4) . . ?
C50 C49 H49 108.0 . . ?
C50 C49 C51 110.7(4) . . ?
C51 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 106.9 . . ?
C53 C52 C48 113.9(3) . . ?
C53 C52 H52 106.9 . . ?
C53 C52 C54 111.6(4) . . ?
C54 C52 C48 110.2(4) . . ?
C54 C52 H52 106.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 B1 N1 123.5(3) . . ?
O1 B1 N2 124.3(3) . . ?
N2 B1 N1 112.2(3) . . ?
N3 B2 N1 125.9(3) . . ?
N3 B2 N4 104.6(3) . . ?
N4 B2 N1 129.4(3) . . ?
N5 B3 N2 124.0(3) . . ?
N5 B3 N6 104.7(3) . . ?
N6 B3 N2 130.5(3) . . ?
Br04 Si2 Br06 107.62(5) . . ?
Br05 Si2 Br04 107.01(4) . . ?
Br05 Si2 Br06 111.60(5) . . ?
O2 Si2 Br04 112.62(11) . . ?
O2 Si2 Br05 110.29(11) . . ?
O2 Si2 Br06 107.71(11) . . ?
B4 O2 Si2 139.0(2) . . ?
B4 N7 C55 105.7(3) . . ?
B4 N7 B5 141.6(3) . . ?
B5 N7 C55 111.8(3) . . ?
B4 N8 C56 105.9(3) . . ?
B4 N8 B6 138.1(3) . . ?
B6 N8 C56 116.0(3) . . ?
C59 N9 C85 120.2(3) . . ?
C59 N9 B5 108.8(3) . . ?
C85 N9 B5 130.7(3) . . ?
C60 N10 C97 117.4(3) . . ?
C60 N10 B5 107.8(3) . . ?
C97 N10 B5 134.5(3) . . ?
C57 N11 C61 119.0(3) . . ?
C57 N11 B6 107.4(3) . . ?
C61 N11 B6 132.0(3) . . ?
C58 N12 C73 120.9(3) . . ?
C58 N12 B6 108.1(3) . . ?
C73 N12 B6 130.9(3) . . ?
N7 C55 H55A 111.0 . . ?
N7 C55 H55B 111.0 . . ?
N7 C55 C56 103.8(3) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
N8 C56 C55 104.0(3) . . ?
N8 C56 H56A 111.0 . . ?
N8 C56 H56B 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
N11 C57 H57 124.9 . . ?
C58 C57 N11 110.3(3) . . ?
C58 C57 H57 124.9 . . ?
N12 C58 H58 125.4 . . ?
C57 C58 N12 109.3(3) . . ?
C57 C58 H58 125.4 . . ?
N9 C59 H59 125.4 . . ?
C60 C59 N9 109.3(3) . . ?
C60 C59 H59 125.4 . . ?
N10 C60 H60 125.1 . . ?
C59 C60 N10 109.8(3) . . ?
C59 C60 H60 125.1 . . ?
C62 C61 N11 119.4(4) . . ?
C62 C61 C66 121.6(4) . . ?
C66 C61 N11 118.8(4) . . ?
C61 C62 C63 117.6(5) . . ?
C61 C62 C67 124.0(4) . . ?
C63 C62 C67 118.4(4) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(5) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(5) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.3(5) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C70 122.3(4) . . ?
C65 C66 C61 117.8(5) . . ?
C65 C66 C70 119.7(5) . . ?
C62 C67 H67 108.3 . . ?
C62 C67 C68 113.4(5) . . ?
C62 C67 C69 110.1(4) . . ?
C68 C67 H67 108.3 . . ?
C68 C67 C69 108.1(4) . . ?
C69 C67 H67 108.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.1 . . ?
C66 C70 C71 110.5(4) . . ?
C66 C70 C72 115.0(5) . . ?
C71 C70 H70 107.1 . . ?
C72 C70 H70 107.1 . . ?
C72 C70 C71 109.6(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N12 119.1(4) . . ?
C74 C73 C78 121.5(4) . . ?
C78 C73 N12 119.4(4) . . ?
C73 C74 C75 117.8(5) . . ?
C73 C74 C79 122.0(4) . . ?
C75 C74 C79 120.1(5) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(5) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.1(5) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.1 . . ?
C76 C77 C78 121.8(5) . . ?
C78 C77 H77 119.1 . . ?
C73 C78 C82 120.4(4) . . ?
C77 C78 C73 117.9(5) . . ?
C77 C78 C82 121.7(4) . . ?
C74 C79 H79 107.5 . . ?
C74 C79 C80 111.3(5) . . ?
C74 C79 C81 112.9(5) . . ?
C80 C79 H79 107.5 . . ?
C81 C79 H79 107.5 . . ?
C81 C79 C80 110.0(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 106.9 . . ?
C78 C82 C83 115.1(4) . . ?
C78 C82 C84 110.3(4) . . ?
C83 C82 H82 106.8 . . ?
C83 C82 C84 110.4(4) . . ?
C84 C82 H82 106.8 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N9 119.2(3) . . ?
C86 C85 C90 121.6(3) . . ?
C90 C85 N9 119.1(3) . . ?
C85 C86 C91 121.2(3) . . ?
C87 C86 C85 118.4(4) . . ?
C87 C86 C91 120.4(4) . . ?
C86 C87 H87 119.6 . . ?
C86 C87 C88 120.8(4) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.9(4) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 H89 119.4 . . ?
C88 C89 C90 121.3(4) . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C94 122.3(3) . . ?
C89 C90 C85 118.0(4) . . ?
C89 C90 C94 119.7(3) . . ?
C86 C91 H91 106.8 . . ?
C92 C91 C86 111.0(4) . . ?
C92 C91 H91 106.8 . . ?
C92 C91 C93 112.0(5) . . ?
C93 C91 C86 113.1(4) . . ?
C93 C91 H91 106.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 108.1 . . ?
C90 C94 C95 110.4(3) . . ?
C90 C94 C96 111.4(3) . . ?
C95 C94 H94 108.1 . . ?
C95 C94 C96 110.5(3) . . ?
C96 C94 H94 108.1 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 N10 118.4(4) . . ?
C102 C97 N10 120.0(4) . . ?
C102 C97 C98 121.6(3) . . ?
C97 C98 C103 122.9(3) . . ?
C99 C98 C97 117.6(4) . . ?
C99 C98 C103 119.5(4) . . ?
C98 C99 H99 119.2 . . ?
C100 C99 C98 121.6(4) . . ?
C100 C99 H99 119.2 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 119.9(4) . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 120.9(4) . . ?
C102 C101 H101 119.5 . . ?
C97 C102 C106 125.2(14) . . ?
C97 C102 C1A 120.2(11) . . ?
C101 C102 C97 118.3(4) . . ?
C101 C102 C106 116.4(14) . . ?
C101 C102 C1A 121.3(11) . . ?
C98 C103 H103 107.9 . . ?
C104 C103 C98 110.4(5) . . ?
C104 C103 H103 107.9 . . ?
C105 C103 C98 111.0(4) . . ?
C105 C103 H103 107.9 . . ?
C105 C103 C104 111.6(7) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 H106 106.6 . . ?
C102 C106 C1B 109(2) . . ?
C1B C106 H106 106.6 . . ?
C1C C106 C102 119(2) . . ?
C1C C106 H106 106.6 . . ?
C1C C106 C1B 108(2) . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C1A C107 H10G 109.5 . . ?
C1A C107 H10H 109.5 . . ?
C1A C107 H10I 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C1A C108 H10J 109.5 . . ?
C1A C108 H10K 109.5 . . ?
C1A C108 H10L 109.5 . . ?
C102 C1A H1A 109.4 . . ?
C107 C1A C102 107.9(14) . . ?
C107 C1A H1A 109.4 . . ?
C108 C1A C102 110.0(18) . . ?
C108 C1A C107 111(2) . . ?
C108 C1A H1A 109.4 . . ?
C106 C1B H1BA 109.5 . . ?
C106 C1B H1BB 109.5 . . ?
C106 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C106 C1C H1CA 109.5 . . ?
C106 C1C H1CB 109.5 . . ?
C106 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
O2 B4 N7 123.9(3) . . ?
O2 B4 N8 124.2(3) . . ?
N7 B4 N8 111.8(3) . . ?
N9 B5 N7 123.5(3) . . ?
N9 B5 N10 104.2(3) . . ?
N10 B5 N7 131.0(3) . . ?
N11 B6 N8 130.2(3) . . ?
N11 B6 N12 105.0(3) . . ?
N12 B6 N8 124.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 Si1 O1 B1 -162.4(3) . . . . ?
Br02 Si1 O1 B1 -41.5(4) . . . . ?
Br03 Si1 O1 B1 78.8(3) . . . . ?
Si1 O1 B1 N1 -78.5(4) . . . . ?
Si1 O1 B1 N2 100.4(4) . . . . ?
N1 C1 C2 N2 -29.2(3) . . . . ?
N3 C3 C4 N4 -0.4(4) . . . . ?
N3 C7 C8 C9 -177.9(3) . . . . ?
N3 C7 C8 C13 -2.4(5) . . . . ?
N3 C7 C12 C11 175.4(3) . . . . ?
N3 C7 C12 C16 -4.9(5) . . . . ?
N4 C19 C20 C21 -179.4(3) . . . . ?
N4 C19 C20 C25 -6.2(5) . . . . ?
N4 C19 C24 C23 -179.9(3) . . . . ?
N4 C19 C24 C28 4.3(5) . . . . ?
N5 C43 C44 C45 174.5(3) . . . . ?
N5 C43 C44 C49 -5.5(5) . . . . ?
N5 C43 C48 C47 -176.0(3) . . . . ?
N5 C43 C48 C52 1.3(5) . . . . ?
N6 C5 C6 N5 0.7(5) . . . . ?
N6 C31 C32 C33 176.4(3) . . . . ?
N6 C31 C32 C37 -6.5(5) . . . . ?
N6 C31 C36 C35 -177.9(3) . . . . ?
N6 C31 C36 C40 1.8(5) . . . . ?
C1 N1 B1 O1 170.1(3) . . . . ?
C1 N1 B1 N2 -8.9(4) . . . . ?
C1 N1 B2 N3 -45.3(5) . . . . ?
C1 N1 B2 N4 129.4(4) . . . . ?
C2 N2 B1 O1 171.0(3) . . . . ?
C2 N2 B1 N1 -10.0(4) . . . . ?
C2 N2 B3 N5 -59.3(4) . . . . ?
C2 N2 B3 N6 108.8(4) . . . . ?
C3 N3 C7 C8 109.4(4) . . . . ?
C3 N3 C7 C12 -68.5(4) . . . . ?
C3 N3 B2 N1 176.2(3) . . . . ?
C3 N3 B2 N4 0.4(4) . . . . ?
C4 N4 C19 C20 108.5(4) . . . . ?
C4 N4 C19 C24 -67.9(4) . . . . ?
C4 N4 B2 N1 -176.2(3) . . . . ?
C4 N4 B2 N3 -0.6(4) . . . . ?
C5 N6 C31 C32 117.8(4) . . . . ?
C5 N6 C31 C36 -62.1(4) . . . . ?
C5 N6 B3 N2 -167.9(3) . . . . ?
C5 N6 B3 N5 1.9(4) . . . . ?
C6 N5 C43 C44 -74.0(4) . . . . ?
C6 N5 C43 C48 103.6(4) . . . . ?
C6 N5 B3 N2 169.2(3) . . . . ?
C6 N5 B3 N6 -1.5(4) . . . . ?
C7 N3 C3 C4 169.9(3) . . . . ?
C7 N3 B2 N1 8.0(6) . . . . ?
C7 N3 B2 N4 -167.8(3) . . . . ?
C7 C8 C9 C10 2.5(6) . . . . ?
C7 C8 C13 C14 -81.0(4) . . . . ?
C7 C8 C13 C15 154.8(3) . . . . ?
C7 C12 C16 C17 110.2(4) . . . . ?
C7 C12 C16 C18 -126.1(4) . . . . ?
C8 C7 C12 C11 -2.5(6) . . . . ?
C8 C7 C12 C16 177.2(3) . . . . ?
C8 C9 C10 C11 -2.4(7) . . . . ?
C9 C8 C13 C14 94.5(4) . . . . ?
C9 C8 C13 C15 -29.8(5) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C7 2.6(6) . . . . ?
C10 C11 C12 C16 -177.1(4) . . . . ?
C11 C12 C16 C17 -70.2(5) . . . . ?
C11 C12 C16 C18 53.5(5) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C12 C7 C8 C13 175.5(3) . . . . ?
C13 C8 C9 C10 -173.0(4) . . . . ?
C19 N4 C4 C3 -167.9(3) . . . . ?
C19 N4 B2 N1 -9.4(6) . . . . ?
C19 N4 B2 N3 166.2(3) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C19 C20 C25 C26 148.7(4) . . . . ?
C19 C20 C25 C27 -86.6(4) . . . . ?
C19 C24 C28 C29 -133.5(4) . . . . ?
C19 C24 C28 C30 104.3(4) . . . . ?
C20 C19 C24 C23 3.8(5) . . . . ?
C20 C19 C24 C28 -172.0(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C20 C25 C26 -38.2(5) . . . . ?
C21 C20 C25 C27 86.4(4) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C19 -2.1(5) . . . . ?
C22 C23 C24 C28 173.9(4) . . . . ?
C23 C24 C28 C29 50.7(4) . . . . ?
C23 C24 C28 C30 -71.5(4) . . . . ?
C24 C19 C20 C21 -3.0(5) . . . . ?
C24 C19 C20 C25 170.2(3) . . . . ?
C25 C20 C21 C22 -172.8(4) . . . . ?
C31 N6 C5 C6 172.5(3) . . . . ?
C31 N6 B3 N2 18.9(6) . . . . ?
C31 N6 B3 N5 -171.2(3) . . . . ?
C31 C32 C33 C34 2.2(5) . . . . ?
C31 C32 C37 C38 129.6(4) . . . . ?
C31 C32 C37 C39 -106.5(4) . . . . ?
C31 C36 C40 C41 108.1(4) . . . . ?
C31 C36 C40 C42 -129.4(4) . . . . ?
C32 C31 C36 C35 2.3(5) . . . . ?
C32 C31 C36 C40 -178.0(3) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C33 C32 C37 C38 -53.3(5) . . . . ?
C33 C32 C37 C39 70.6(4) . . . . ?
C33 C34 C35 C36 -2.4(5) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
C34 C35 C36 C40 -178.9(3) . . . . ?
C35 C36 C40 C41 -72.2(4) . . . . ?
C35 C36 C40 C42 50.3(5) . . . . ?
C36 C31 C32 C33 -3.8(5) . . . . ?
C36 C31 C32 C37 173.3(3) . . . . ?
C37 C32 C33 C34 -175.0(3) . . . . ?
C43 N5 C6 C5 -173.1(3) . . . . ?
C43 N5 B3 N2 -18.0(6) . . . . ?
C43 N5 B3 N6 171.4(3) . . . . ?
C43 C44 C45 C46 2.3(6) . . . . ?
C43 C44 C49 C50 -125.0(4) . . . . ?
C43 C44 C49 C51 111.3(4) . . . . ?
C43 C48 C52 C53 150.6(4) . . . . ?
C43 C48 C52 C54 -83.2(5) . . . . ?
C44 C43 C48 C47 1.5(5) . . . . ?
C44 C43 C48 C52 178.8(3) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C45 C44 C49 C50 55.0(5) . . . . ?
C45 C44 C49 C51 -68.7(5) . . . . ?
C45 C46 C47 C48 -1.7(6) . . . . ?
C46 C47 C48 C43 0.9(6) . . . . ?
C46 C47 C48 C52 -176.5(4) . . . . ?
C47 C48 C52 C53 -32.2(5) . . . . ?
C47 C48 C52 C54 94.1(5) . . . . ?
C48 C43 C44 C45 -3.1(5) . . . . ?
C48 C43 C44 C49 177.0(3) . . . . ?
C49 C44 C45 C46 -177.8(4) . . . . ?
B1 N1 C1 C2 23.4(3) . . . . ?
B1 N1 B2 N3 129.8(4) . . . . ?
B1 N1 B2 N4 -55.5(6) . . . . ?
B1 N2 C2 C1 24.1(3) . . . . ?
B1 N2 B3 N5 97.1(5) . . . . ?
B1 N2 B3 N6 -94.8(5) . . . . ?
B2 N1 C1 C2 -160.2(3) . . . . ?
B2 N1 B1 O1 -5.4(6) . . . . ?
B2 N1 B1 N2 175.6(3) . . . . ?
B2 N3 C3 C4 0.0(4) . . . . ?
B2 N3 C7 C8 -83.4(5) . . . . ?
B2 N3 C7 C12 98.6(4) . . . . ?
B2 N4 C4 C3 0.6(4) . . . . ?
B2 N4 C19 C20 -56.9(5) . . . . ?
B2 N4 C19 C24 126.6(4) . . . . ?
B3 N2 C2 C1 -172.2(3) . . . . ?
B3 N2 B1 O1 13.3(6) . . . . ?
B3 N2 B1 N1 -167.7(3) . . . . ?
B3 N5 C6 C5 0.5(4) . . . . ?
B3 N5 C43 C44 113.9(4) . . . . ?
B3 N5 C43 C48 -68.5(5) . . . . ?
B3 N6 C5 C6 -1.6(4) . . . . ?
B3 N6 C31 C32 -69.8(5) . . . . ?
B3 N6 C31 C36 110.4(4) . . . . ?
Br04 Si2 O2 B4 -74.8(4) . . . . ?
Br05 Si2 O2 B4 44.7(4) . . . . ?
Br06 Si2 O2 B4 166.7(3) . . . . ?
Si2 O2 B4 N7 -103.9(4) . . . . ?
Si2 O2 B4 N8 76.5(5) . . . . ?
N7 C55 C56 N8 29.6(4) . . . . ?
N9 C59 C60 N10 0.5(5) . . . . ?
N9 C85 C86 C87 174.1(3) . . . . ?
N9 C85 C86 C91 -3.3(5) . . . . ?
N9 C85 C90 C89 -173.9(3) . . . . ?
N9 C85 C90 C94 5.8(5) . . . . ?
N10 C97 C98 C99 -177.1(3) . . . . ?
N10 C97 C98 C103 5.0(6) . . . . ?
N10 C97 C102 C101 177.5(3) . . . . ?
N10 C97 C102 C106 0.7(15) . . . . ?
N10 C97 C102 C1A -6.6(13) . . . . ?
N11 C57 C58 N12 1.4(5) . . . . ?
N11 C61 C62 C63 -177.1(4) . . . . ?
N11 C61 C62 C67 0.0(6) . . . . ?
N11 C61 C66 C65 176.9(5) . . . . ?
N11 C61 C66 C70 3.2(6) . . . . ?
N12 C73 C74 C75 -178.8(4) . . . . ?
N12 C73 C74 C79 1.7(6) . . . . ?
N12 C73 C78 C77 -179.7(4) . . . . ?
N12 C73 C78 C82 2.8(6) . . . . ?
C55 N7 B4 O2 -169.6(3) . . . . ?
C55 N7 B4 N8 10.0(4) . . . . ?
C55 N7 B5 N9 56.0(5) . . . . ?
C55 N7 B5 N10 -108.7(4) . . . . ?
C56 N8 B4 O2 -171.2(3) . . . . ?
C56 N8 B4 N7 9.2(4) . . . . ?
C56 N8 B6 N11 -128.6(4) . . . . ?
C56 N8 B6 N12 42.9(5) . . . . ?
C57 N11 C61 C62 70.9(5) . . . . ?
C57 N11 C61 C66 -104.6(5) . . . . ?
C57 N11 B6 N8 172.1(4) . . . . ?
C57 N11 B6 N12 -0.6(4) . . . . ?
C58 N12 C73 C74 72.2(5) . . . . ?
C58 N12 C73 C78 -108.0(4) . . . . ?
C58 N12 B6 N8 -171.9(4) . . . . ?
C58 N12 B6 N11 1.4(4) . . . . ?
C59 N9 C85 C86 -104.3(4) . . . . ?
C59 N9 C85 C90 71.8(4) . . . . ?
C59 N9 B5 N7 -165.8(3) . . . . ?
C59 N9 B5 N10 2.3(4) . . . . ?
C60 N10 C97 C98 62.1(5) . . . . ?
C60 N10 C97 C102 -116.1(4) . . . . ?
C60 N10 B5 N7 164.9(4) . . . . ?
C60 N10 B5 N9 -2.0(4) . . . . ?
C61 N11 C57 C58 166.8(4) . . . . ?
C61 N11 B6 N8 7.2(7) . . . . ?
C61 N11 B6 N12 -165.5(4) . . . . ?
C61 C62 C63 C64 1.1(8) . . . . ?
C61 C62 C67 C68 133.9(5) . . . . ?
C61 C62 C67 C69 -104.8(5) . . . . ?
C61 C66 C70 C71 83.5(6) . . . . ?
C61 C66 C70 C72 -151.8(5) . . . . ?
C62 C61 C66 C65 1.4(7) . . . . ?
C62 C61 C66 C70 -172.2(4) . . . . ?
C62 C63 C64 C65 -0.2(10) . . . . ?
C63 C62 C67 C68 -49.1(6) . . . . ?
C63 C62 C67 C69 72.3(6) . . . . ?
C63 C64 C65 C66 -0.1(10) . . . . ?
C64 C65 C66 C61 -0.5(9) . . . . ?
C64 C65 C66 C70 173.3(6) . . . . ?
C65 C66 C70 C71 -90.0(6) . . . . ?
C65 C66 C70 C72 34.7(7) . . . . ?
C66 C61 C62 C63 -1.7(7) . . . . ?
C66 C61 C62 C67 175.4(4) . . . . ?
C67 C62 C63 C64 -176.2(5) . . . . ?
C73 N12 C58 C57 -176.9(4) . . . . ?
C73 N12 B6 N8 2.6(6) . . . . ?
C73 N12 B6 N11 175.9(4) . . . . ?
C73 C74 C75 C76 -1.5(7) . . . . ?
C73 C74 C79 C80 -108.2(5) . . . . ?
C73 C74 C79 C81 127.6(5) . . . . ?
C73 C78 C82 C83 -154.7(4) . . . . ?
C73 C78 C82 C84 79.6(5) . . . . ?
C74 C73 C78 C77 0.1(6) . . . . ?
C74 C73 C78 C82 -177.4(4) . . . . ?
C74 C75 C76 C77 0.1(8) . . . . ?
C75 C74 C79 C80 72.3(6) . . . . ?
C75 C74 C79 C81 -51.9(6) . . . . ?
C75 C76 C77 C78 1.5(8) . . . . ?
C76 C77 C78 C73 -1.6(7) . . . . ?
C76 C77 C78 C82 175.9(5) . . . . ?
C77 C78 C82 C83 27.9(6) . . . . ?
C77 C78 C82 C84 -97.9(5) . . . . ?
C78 C73 C74 C75 1.4(6) . . . . ?
C78 C73 C74 C79 -178.1(4) . . . . ?
C79 C74 C75 C76 178.0(5) . . . . ?
C85 N9 C59 C60 171.9(3) . . . . ?
C85 N9 B5 N7 21.4(6) . . . . ?
C85 N9 B5 N10 -170.5(3) . . . . ?
C85 C86 C87 C88 0.0(6) . . . . ?
C85 C86 C91 C92 83.9(5) . . . . ?
C85 C86 C91 C93 -149.2(4) . . . . ?
C85 C90 C94 C95 -113.3(4) . . . . ?
C85 C90 C94 C96 123.4(4) . . . . ?
C86 C85 C90 C89 2.2(5) . . . . ?
C86 C85 C90 C94 -178.1(3) . . . . ?
C86 C87 C88 C89 1.7(7) . . . . ?
C87 C86 C91 C92 -93.5(5) . . . . ?
C87 C86 C91 C93 33.4(6) . . . . ?
C87 C88 C89 C90 -1.5(6) . . . . ?
C88 C89 C90 C85 -0.5(6) . . . . ?
C88 C89 C90 C94 179.9(4) . . . . ?
C89 C90 C94 C95 66.4(5) . . . . ?
C89 C90 C94 C96 -56.9(5) . . . . ?
C90 C85 C86 C87 -2.0(6) . . . . ?
C90 C85 C86 C91 -179.4(4) . . . . ?
C91 C86 C87 C88 177.4(4) . . . . ?
C97 N10 C60 C59 -174.0(4) . . . . ?
C97 N10 B5 N7 -21.4(7) . . . . ?
C97 N10 B5 N9 171.7(4) . . . . ?
C97 C98 C99 C100 -1.1(6) . . . . ?
C97 C98 C103 C104 -123.1(6) . . . . ?
C97 C98 C103 C105 112.6(7) . . . . ?
C97 C102 C106 C1B -116.2(17) . . . . ?
C97 C102 C106 C1C 119(2) . . . . ?
C97 C102 C1A C107 75(2) . . . . ?
C97 C102 C1A C108 -163.7(13) . . . . ?
C98 C97 C102 C101 -0.7(6) . . . . ?
C98 C97 C102 C106 -177.4(14) . . . . ?
C98 C97 C102 C1A 175.2(12) . . . . ?
C98 C99 C100 C101 0.7(6) . . . . ?
C99 C98 C103 C104 59.0(7) . . . . ?
C99 C98 C103 C105 -65.3(7) . . . . ?
C99 C100 C101 C102 -0.2(6) . . . . ?
C100 C101 C102 C97 0.2(6) . . . . ?
C100 C101 C102 C106 177.2(13) . . . . ?
C100 C101 C102 C1A -175.7(13) . . . . ?
C101 C102 C106 C1B 67(2) . . . . ?
C101 C102 C106 C1C -58(3) . . . . ?
C101 C102 C1A C107 -108.7(14) . . . . ?
C101 C102 C1A C108 12(2) . . . . ?
C102 C97 C98 C99 1.1(6) . . . . ?
C102 C97 C98 C103 -176.8(4) . . . . ?
C103 C98 C99 C100 176.9(4) . . . . ?
B4 N7 C55 C56 -24.3(4) . . . . ?
B4 N7 B5 N9 -110.8(5) . . . . ?
B4 N7 B5 N10 84.5(6) . . . . ?
B4 N8 C56 C55 -23.9(4) . . . . ?
B4 N8 B6 N11 48.5(7) . . . . ?
B4 N8 B6 N12 -140.0(4) . . . . ?
B5 N7 C55 C56 164.1(3) . . . . ?
B5 N7 B4 O2 -2.3(7) . . . . ?
B5 N7 B4 N8 177.3(4) . . . . ?
B5 N9 C59 C60 -1.8(4) . . . . ?
B5 N9 C85 C86 67.8(5) . . . . ?
B5 N9 C85 C90 -116.0(4) . . . . ?
B5 N10 C60 C59 1.0(4) . . . . ?
B5 N10 C97 C98 -111.2(5) . . . . ?
B5 N10 C97 C102 70.6(6) . . . . ?
B6 N8 C56 C55 154.0(3) . . . . ?
B6 N8 B4 O2 11.6(7) . . . . ?
B6 N8 B4 N7 -168.0(4) . . . . ?
B6 N11 C57 C58 -0.5(5) . . . . ?
B6 N11 C61 C62 -125.6(5) . . . . ?
B6 N11 C61 C66 58.9(6) . . . . ?
B6 N12 C58 C57 -1.8(5) . . . . ?
B6 N12 C73 C74 -101.7(5) . . . . ?
B6 N12 C73 C78 78.2(5) . . . . ?

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

data_cj1639
_database_code_depnum_ccdc_archive 'CCDC 2309837'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C54 H76 B3 Cl N6 O Sn)'
_chemical_formula_sum            'C162 H228 B9 Cl3 N18 O3 Sn3'
_chemical_formula_weight         3035.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   30.8728(4)
_cell_length_b                   16.2163(2)
_cell_length_c                   33.9145(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.314(2)
_cell_angle_gamma                90
_cell_volume                     16295.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49287
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      30.3910
_cell_measurement_theta_min      3.1530
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -4 -41 0.0487
-20 20 0 0.0695
5 9 40 0.0485
22 -18 10 0.1351
-12 -22 10 0.1050
17 -16 -32 0.1059
26 13 -34 0.0621
12 22 -10 0.0618
-9 20 22 0.0641
-24 10 40 0.0672
-28 -8 40 0.0691
-32 -15 15 0.0546
-32 10 35 0.0670
28 14 13 0.0620
42 -6 -13 0.1261
-28 -14 -13 0.0412
-41 -4 0 0.0517
6 -20 -24 0.1060
-36 12 19 0.0598

_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.104
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9666 -4.4861 -40.6797 0.1940 0.8113 0.5516
-20.3351 19.9248 -0.4926 0.1435 0.5972 -0.7891
5.1633 9.0616 40.1918 -0.1590 -0.6654 -0.7293
21.7311 -17.9903 9.8967 -0.1820 -0.7584 0.6259
-12.1664 -21.7435 9.8338 0.5838 -0.4480 0.6771
16.6918 -16.2314 -32.2584 -0.1832 0.1397 0.9731
25.7157 12.9822 -34.2206 -0.7917 0.6069 -0.0694
12.2474 21.7234 -9.9665 -0.5855 0.4493 -0.6748
-8.7426 20.3002 21.7030 -0.0623 0.0485 -0.9969
-23.7218 9.7617 40.4236 0.4388 -0.3357 -0.8335
-28.1462 -7.6420 40.1306 0.7785 -0.5966 -0.1952
-31.7573 -15.4047 15.2824 0.9163 -0.2197 0.3350
-31.5058 9.6661 34.7319 0.5927 -0.1415 -0.7929
27.5169 13.9687 13.4331 -0.7508 -0.3110 -0.5828
41.8660 -6.2540 -12.5222 -0.8157 -0.3387 0.4689
-27.7221 -13.8819 -13.3044 0.7541 0.3123 0.5777
-41.3315 -3.7692 0.4478 0.9234 0.3830 0.0271
5.9800 -19.6911 -24.3131 0.1066 0.0434 0.9933
-36.3193 12.0198 18.7649 0.6294 0.2616 -0.7317

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            224156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.043
_diffrn_reflns_theta_min         3.156
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.8941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00 105.00   0.50   47.05    --   22.17  42.00-155.00  258
  2  ω    -63.00  52.00   0.50   47.05    --   22.17 -42.00  51.00  230
  3  ω    -23.00  30.00   0.50   47.05    --  -22.33 -99.00 -30.00  106
  4  ω    -23.00  30.00   0.50   47.05    --  -22.33 -99.00   0.00  106
  5  ω    -23.00  30.00   0.50   47.05    --  -22.33 -99.00-180.00  106
  6  ω   -117.00 -63.00   0.50   47.05    --  -22.33-178.00   0.00  108
  7  ω   -117.00 -63.00   0.50   47.05    --  -22.33-178.00 150.00  108
  8  ω     42.00  67.00   0.50   47.05    --   22.17 178.00  60.00   50
  9  ω    -69.00  62.00   0.50   47.05    --   22.17 -19.00 150.00  262
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0210237000
_diffrn_orient_matrix_UB_12      -0.0142057000
_diffrn_orient_matrix_UB_13      0.0019478000
_diffrn_orient_matrix_UB_21      -0.0111287000
_diffrn_orient_matrix_UB_22      0.0181413000
_diffrn_orient_matrix_UB_23      -0.0192165000
_diffrn_orient_matrix_UB_31      0.0026246000
_diffrn_orient_matrix_UB_32      -0.0371763000
_diffrn_orient_matrix_UB_33      -0.0101020000
_diffrn_oxdiff_ac3_digest_hkl    016db15c6d64a8291496cb092a22b0c01e5c24
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29845
_reflns_number_total             46657
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         46657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+7.1619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(C37A)=Sof(H37A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38A)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=FVAR(1)
2.a Ternary CH refined with riding coordinates:
 C160(H160), C79(H79), C49(H49), C91(H91), C136(H136), C82(H82), C106(H106),
 C157(H157), C94(H94), C25(H25), C133(H133), C28(H28), C67(H67), C70(H70),
 C16(H16), C148(H148), C52(H52), C40(H40), C13(H13), C121(H121), C145(H145),
 C37(H37), C103(H103), C124(H124), C37A(H37A)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C55(H55A,H55B), C56(H56A,H56B), C109(H10A,H10B),
 C110(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C129(H129), C114(H114), C21(H21), C57(H57), C131(H131), C58(H58), C155(H155),
 C113(H113), C10(H10), C75(H75), C130(H130), C6(H6), C11(H11), C153(H153),
 C87(H87), C9(H9), C154(H154), C4(H4), C111(H111), C63(H63), C89(H89), C88(H88),
  C45(H45), C22(H22), C5(H5), C118(H118), C142(H142), C112(H112), C23(H23),
 C3(H3), C143(H143), C141(H141), C60(H60), C101(H101), C65(H65), C99(H99),
 C46(H46), C76(H76), C64(H64), C33(H33), C35(H35), C77(H77), C34(H34),
 C100(H100), C47(H47), C59(H59), C119(H119), C117(H117)
2.d Idealised Me refined as rotating group:
 C161(H16A,H16B,H16C), C50(H50A,H50B,H50C), C80(H80A,H80B,H80C), C162(H16D,
 H16E,H16F), C51(H51A,H51B,H51C), C137(H13A,H13B,H13C), C69(H69A,H69B,H69C),
 C93(H93A,H93B,H93C), C83(H83A,H83B,H83C), C81(H81A,H81B,H81C), C92(H92A,H92B,
 H92C), C26(H26A,H26B,H26C), C96(H96A,H96B,H96C), C71(H71A,H71B,H71C),
 C107(H10C,H10D,H10E), C17(H17A,H17B,H17C), C138(H13D,H13E,H13F), C68(H68A,H68B,
 H68C), C159(H15D,H15E,H15F), C84(H84A,H84B,H84C), C95(H95A,H95B,H95C),
 C158(H15G,H15H,H15I), C135(H13G,H13H,H13I), C42(H42A,H42B,H42C), C72(H72A,H72B,
 H72C), C41(H41A,H41B,H41C), C123(H12A,H12B,H12C), C27(H27A,H27B,H27C),
 C149(H14D,H14E,H14F), C122(H12D,H12E,H12F), C134(H13J,H13K,H13L), C53(H53A,
 H53B,H53C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C),
 C108(H10F,H10G,H10H), C54(H54A,H54B,H54C), C150(H15J,H15K,H15L), C30(H30A,H30B,
 H30C), C146(H14G,H14H,H14I), C104(H10I,H10J,H10K), C147(H14J,H14K,H14L),
 C14(H14A,H14B,H14C), C125(H12G,H12H,H12I), C105(H10L,H10M,H10N), C38(H38A,H38B,
 H38C), C126(H12J,H12K,H12L), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F),
 C38A(H38D,H38E,H38F)
;
_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
Sn3 Sn 0.82913(2) 1.09685(2) 0.27633(2) 0.03175(5) Uani 1 1 d . . . . .
Sn1 Sn 0.51314(2) 1.11274(2) 0.61418(2) 0.03265(5) Uani 1 1 d . . . . .
Sn2 Sn 0.66811(2) 0.39212(2) 0.44920(2) 0.03451(5) Uani 1 1 d . . . . .
Cl3 Cl 0.88493(3) 1.06496(5) 0.24022(2) 0.04551(18) Uani 1 1 d . . . . .
Cl2 Cl 0.72567(3) 0.39428(4) 0.41254(2) 0.04503(18) Uani 1 1 d . . . . .
Cl1 Cl 0.56658(3) 1.08843(5) 0.57443(2) 0.04945(19) Uani 1 1 d . . . . .
O3 O 0.85289(5) 1.01382(9) 0.32064(5) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.69509(5) 0.48496(9) 0.48645(5) 0.0254(4) Uani 1 1 d . . . . .
O1 O 0.53704(5) 1.02282(9) 0.65447(5) 0.0253(4) Uani 1 1 d . . . . .
N9 N 0.64755(6) 0.66901(11) 0.46693(6) 0.0203(4) Uani 1 1 d . . . . .
N6 N 0.53524(6) 0.74945(11) 0.67724(6) 0.0238(4) Uani 1 1 d . . . . .
N5 N 0.48540(6) 0.84232(11) 0.63867(6) 0.0210(4) Uani 1 1 d . . . . .
N7 N 0.73107(6) 0.62100(11) 0.49035(6) 0.0206(4) Uani 1 1 d . . . . .
N10 N 0.69916(6) 0.76154(11) 0.50325(6) 0.0237(4) Uani 1 1 d . . . . .
N15 N 0.93733(6) 1.13862(11) 0.37475(6) 0.0215(4) Uani 1 1 d . . . . .
N11 N 0.78516(7) 0.34929(11) 0.52160(6) 0.0220(4) Uani 1 1 d . . . . .
N14 N 0.89038(6) 0.87941(11) 0.31908(6) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.56988(6) 0.88338(11) 0.65823(6) 0.0205(4) Uani 1 1 d . . . . .
N17 N 0.80835(6) 0.82465(11) 0.29304(6) 0.0210(4) Uani 1 1 d . . . . .
N8 N 0.77844(6) 0.50394(11) 0.49746(6) 0.0210(4) Uani 1 1 d . . . . .
N4 N 0.69414(6) 1.07849(11) 0.69177(6) 0.0217(4) Uani 1 1 d . . . . .
N18 N 0.85976(7) 0.73891(11) 0.33484(6) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.62002(6) 0.99679(11) 0.66638(6) 0.0200(4) Uani 1 1 d . . . . .
N13 N 0.93676(6) 0.99759(11) 0.33719(6) 0.0228(4) Uani 1 1 d . . . . .
N3 N 0.63033(6) 1.15164(11) 0.69039(6) 0.0227(4) Uani 1 1 d . . . . .
N12 N 0.84973(7) 0.41292(12) 0.51636(6) 0.0250(4) Uani 1 1 d . . . . .
N16 N 1.00466(7) 1.07043(12) 0.38693(7) 0.0280(5) Uani 1 1 d . . . . .
C43 C 0.46413(7) 0.90118(13) 0.60806(7) 0.0212(4) Uani 1 1 d . . . . .
C86 C 0.72149(9) 0.25153(14) 0.50210(7) 0.0266(5) Uani 1 1 d . . . . .
C73 C 0.62507(7) 0.60731(13) 0.43848(7) 0.0209(4) Uani 1 1 d . . . . .
C128 C 0.89377(8) 1.23830(14) 0.32454(7) 0.0243(5) Uani 1 1 d . . . . .
C132 C 0.86042(8) 1.17652(13) 0.37518(7) 0.0218(5) Uani 1 1 d . . . . .
C85 C 0.74243(8) 0.32079(13) 0.52495(7) 0.0218(5) Uani 1 1 d . . . . .
C151 C 0.78827(7) 0.88119(13) 0.26077(7) 0.0206(4) Uani 1 1 d . . . . .
C127 C 0.89605(7) 1.18284(13) 0.35727(7) 0.0199(4) Uani 1 1 d . . . . .
C129 C 0.85498(8) 1.28719(15) 0.31076(8) 0.0285(5) Uani 1 1 d . . . . .
H129 H 0.853041 1.325582 0.289179 0.034 Uiso 1 1 calc R U . . .
C156 C 0.75555(8) 0.93753(13) 0.26559(7) 0.0220(5) Uani 1 1 d . . . . .
C19 C 0.73029(7) 1.02486(13) 0.68922(7) 0.0202(4) Uani 1 1 d . . . . .
C44 C 0.43522(7) 0.96105(14) 0.61685(7) 0.0231(5) Uani 1 1 d . . . . .
C74 C 0.59364(8) 0.55532(14) 0.44861(7) 0.0248(5) Uani 1 1 d . . . . .
C20 C 0.74698(8) 0.96680(14) 0.72025(7) 0.0242(5) Uani 1 1 d . . . . .
C114 C 0.81767(8) 0.69962(15) 0.32248(8) 0.0310(6) Uani 1 1 d . . . . .
H114 H 0.811465 0.645732 0.330461 0.037 Uiso 1 1 calc R U . . .
C21 C 0.78413(8) 0.91963(14) 0.71845(8) 0.0265(5) Uani 1 1 d . . . . .
H21 H 0.796017 0.879659 0.739136 0.032 Uiso 1 1 calc R U . . .
C139 C 0.89883(8) 0.69907(14) 0.36066(8) 0.0267(5) Uani 1 1 d . . . . .
C78 C 0.63473(8) 0.60108(14) 0.40040(7) 0.0243(5) Uani 1 1 d . . . . .
C12 C 0.57287(8) 1.25783(15) 0.66380(8) 0.0294(5) Uani 1 1 d . . . . .
C57 C 0.65610(8) 0.79774(14) 0.49211(8) 0.0295(5) Uani 1 1 d . . . . .
H57 H 0.649492 0.852467 0.498581 0.035 Uiso 1 1 calc R U . . .
C2 C 0.64259(8) 0.92201(13) 0.65652(8) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.674646 0.920123 0.672894 0.029 Uiso 1 1 calc R U . . .
H2B H 0.640965 0.920290 0.626965 0.029 Uiso 1 1 calc R U . . .
C131 C 0.82226(8) 1.22552(15) 0.35976(8) 0.0272(5) Uani 1 1 d . . . . .
H131 H 0.797651 1.221025 0.371303 0.033 Uiso 1 1 calc R U . . .
C58 C 0.62577(8) 0.74323(14) 0.47097(8) 0.0264(5) Uani 1 1 d . . . . .
H58 H 0.594320 0.753266 0.460340 0.032 Uiso 1 1 calc R U . . .
C97 C 0.88646(8) 0.46618(14) 0.51616(7) 0.0236(5) Uani 1 1 d . . . . .
C24 C 0.74898(8) 1.03455(14) 0.65637(8) 0.0240(5) Uani 1 1 d . . . . .
C31 C 0.57287(8) 0.70041(14) 0.69961(8) 0.0266(5) Uani 1 1 d . . . . .
C155 C 0.73693(8) 0.99155(14) 0.23307(7) 0.0263(5) Uani 1 1 d . . . . .
H155 H 0.714473 1.029751 0.235448 0.032 Uiso 1 1 calc R U . . .
C113 C 0.78746(8) 0.74990(14) 0.29763(8) 0.0281(5) Uani 1 1 d . . . . .
H113 H 0.756669 0.736830 0.285082 0.034 Uiso 1 1 calc R U . . .
C90 C 0.72316(8) 0.35984(14) 0.55322(7) 0.0249(5) Uani 1 1 d . . . . .
C61 C 0.73886(8) 0.81038(14) 0.51961(8) 0.0253(5) Uani 1 1 d . . . . .
C7 C 0.58787(8) 1.18865(14) 0.68896(7) 0.0241(5) Uani 1 1 d . . . . .
C152 C 0.80191(8) 0.87886(14) 0.22447(7) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.50828(9) 1.26641(17) 0.69072(9) 0.0395(7) Uani 1 1 d . . . . .
H10 H 0.480769 1.292208 0.691085 0.047 Uiso 1 1 calc R U . . .
C75 C 0.57160(9) 0.49635(16) 0.41965(8) 0.0326(6) Uani 1 1 d . . . . .
H75 H 0.549570 0.461382 0.425619 0.039 Uiso 1 1 calc R U . . .
C130 C 0.81958(8) 1.28061(15) 0.32793(8) 0.0289(5) Uani 1 1 d . . . . .
H130 H 0.793422 1.313788 0.317964 0.035 Uiso 1 1 calc R U . . .
C160 C 0.73993(8) 0.93948(14) 0.30409(7) 0.0252(5) Uani 1 1 d . . . . .
H160 H 0.764240 0.914485 0.326907 0.030 Uiso 1 1 calc R U . . .
C6 C 0.49105(8) 0.71936(15) 0.66967(8) 0.0288(5) Uani 1 1 d . . . . .
H6 H 0.483094 0.668193 0.679380 0.035 Uiso 1 1 calc R U . . .
C11 C 0.53258(9) 1.29620(16) 0.66546(9) 0.0371(6) Uani 1 1 d . . . . .
H11 H 0.521997 1.343329 0.648916 0.044 Uiso 1 1 calc R U . . .
C153 C 0.78287(8) 0.93473(14) 0.19347(7) 0.0269(5) Uani 1 1 d . . . . .
H153 H 0.792195 0.934662 0.169054 0.032 Uiso 1 1 calc R U . . .
C87 C 0.68096(9) 0.22318(15) 0.50816(8) 0.0316(6) Uani 1 1 d . . . . .
H87 H 0.666438 0.176568 0.493187 0.038 Uiso 1 1 calc R U . . .
C144 C 0.91234(8) 0.71747(14) 0.40272(8) 0.0277(5) Uani 1 1 d . . . . .
C8 C 0.56386(9) 1.15956(15) 0.71593(8) 0.0297(5) Uani 1 1 d . . . . .
C62 C 0.76138(8) 0.80634(14) 0.56148(8) 0.0274(5) Uani 1 1 d . . . . .
C102 C 0.90234(8) 0.46992(14) 0.48141(7) 0.0238(5) Uani 1 1 d . . . . .
C79 C 0.58296(8) 0.56163(15) 0.48948(8) 0.0279(5) Uani 1 1 d . . . . .
H79 H 0.605036 0.600862 0.507200 0.034 Uiso 1 1 calc R U . . .
C66 C 0.75531(8) 0.85784(14) 0.49213(8) 0.0269(5) Uani 1 1 d . . . . .
C9 C 0.52388(9) 1.19879(17) 0.71566(9) 0.0363(6) Uani 1 1 d . . . . .
H9 H 0.506776 1.178851 0.732975 0.044 Uiso 1 1 calc R U . . .
C154 C 0.75051(8) 0.99054(15) 0.19754(7) 0.0277(5) Uani 1 1 d . . . . .
H154 H 0.737629 1.028131 0.175950 0.033 Uiso 1 1 calc R U . . .
C1 C 0.61626(8) 0.85150(14) 0.66786(8) 0.0257(5) Uani 1 1 d . . . . .
H1A H 0.617773 0.801733 0.651384 0.031 Uiso 1 1 calc R U . . .
H1B H 0.627921 0.837726 0.697389 0.031 Uiso 1 1 calc R U . . .
C4 C 0.70603(8) 1.15780(14) 0.70697(8) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.736010 1.178287 0.716336 0.036 Uiso 1 1 calc R U . . .
C111 C 0.97059(8) 1.18000(15) 0.40529(8) 0.0297(5) Uani 1 1 d . . . . .
H111 H 0.965778 1.228784 0.418990 0.036 Uiso 1 1 calc R U . . .
C48 C 0.47217(9) 0.89704(15) 0.56935(8) 0.0283(5) Uani 1 1 d . . . . .
C115 C 1.04331(8) 1.02117(14) 0.38724(8) 0.0272(5) Uani 1 1 d . . . . .
C63 C 0.80134(9) 0.85130(16) 0.57559(8) 0.0330(6) Uani 1 1 d . . . . .
H63 H 0.817557 0.848879 0.603875 0.040 Uiso 1 1 calc R U . . .
C89 C 0.68288(9) 0.32913(15) 0.55770(8) 0.0299(5) Uani 1 1 d . . . . .
H89 H 0.669497 0.355108 0.576500 0.036 Uiso 1 1 calc R U . . .
C49 C 0.42556(8) 0.96434(15) 0.65834(8) 0.0276(5) Uani 1 1 d . . . . .
H49 H 0.449368 0.931525 0.678237 0.033 Uiso 1 1 calc R U . . .
C91 C 0.74274(10) 0.20256(15) 0.47376(8) 0.0312(6) Uani 1 1 d . . . . .
H91 H 0.767304 0.236713 0.468105 0.037 Uiso 1 1 calc R U . . .
C88 C 0.66163(9) 0.26163(16) 0.53550(8) 0.0319(6) Uani 1 1 d . . . . .
H88 H 0.633991 0.241859 0.539014 0.038 Uiso 1 1 calc R U . . .
C55 C 0.77829(8) 0.64904(14) 0.50194(8) 0.0279(5) Uani 1 1 d . . . . .
H55A H 0.789345 0.659904 0.531822 0.034 Uiso 1 1 calc R U . . .
H55B H 0.781673 0.699765 0.486830 0.034 Uiso 1 1 calc R U . . .
C32 C 0.58690(9) 0.70393(15) 0.74233(8) 0.0326(6) Uani 1 1 d . . . . .
C45 C 0.41507(8) 1.01777(15) 0.58599(8) 0.0301(5) Uani 1 1 d . . . . .
H45 H 0.394954 1.058041 0.591094 0.036 Uiso 1 1 calc R U . . .
C56 C 0.80327(8) 0.57786(14) 0.48985(8) 0.0270(5) Uani 1 1 d . . . . .
H56A H 0.802568 0.581609 0.460545 0.032 Uiso 1 1 calc R U . . .
H56B H 0.835086 0.576544 0.506873 0.032 Uiso 1 1 calc R U . . .
C22 C 0.80389(8) 0.93035(14) 0.68688(8) 0.0288(5) Uani 1 1 d . . . . .
H22 H 0.829641 0.898720 0.686414 0.035 Uiso 1 1 calc R U . . .
C136 C 0.86360(8) 1.12328(14) 0.41287(7) 0.0260(5) Uani 1 1 d . . . . .
H136 H 0.892827 1.092522 0.419378 0.031 Uiso 1 1 calc R U . . .
C82 C 0.66557(9) 0.66199(15) 0.38754(8) 0.0287(5) Uani 1 1 d . . . . .
H82 H 0.683443 0.691441 0.412785 0.034 Uiso 1 1 calc R U . . .
C161 C 0.69701(9) 0.88824(15) 0.29880(8) 0.0316(6) Uani 1 1 d . . . . .
H16A H 0.672698 0.911222 0.276363 0.047 Uiso 1 1 calc R U . . .
H16B H 0.688073 0.889597 0.324332 0.047 Uiso 1 1 calc R U . . .
H16C H 0.702781 0.831106 0.292325 0.047 Uiso 1 1 calc R U . . .
C5 C 0.46186(8) 0.77310(14) 0.64686(8) 0.0278(5) Uani 1 1 d . . . . .
H5 H 0.430072 0.765774 0.637575 0.033 Uiso 1 1 calc R U . . .
C106 C 0.88009(9) 0.42263(15) 0.44216(8) 0.0279(5) Uani 1 1 d . . . . .
H106 H 0.859507 0.380460 0.448711 0.033 Uiso 1 1 calc R U . . .
C118 C 1.11636(9) 0.92407(17) 0.38659(10) 0.0389(7) Uani 1 1 d . . . . .
H118 H 1.141603 0.890736 0.386403 0.047 Uiso 1 1 calc R U . . .
C157 C 0.83440(9) 0.81310(15) 0.21741(8) 0.0289(5) Uani 1 1 d . . . . .
H157 H 0.849997 0.787518 0.244506 0.035 Uiso 1 1 calc R U . . .
C140 C 0.92394(9) 0.64575(15) 0.34285(8) 0.0314(6) Uani 1 1 d . . . . .
C94 C 0.74767(9) 0.42990(14) 0.58029(7) 0.0273(5) Uani 1 1 d . . . . .
H94 H 0.764514 0.461543 0.564008 0.033 Uiso 1 1 calc R U . . .
C142 C 0.97944(9) 0.63548(16) 0.40904(9) 0.0362(6) Uani 1 1 d . . . . .
H142 H 1.007710 0.615525 0.425409 0.043 Uiso 1 1 calc R U . . .
C112 C 1.01001(9) 1.14036(15) 0.41214(8) 0.0323(6) Uani 1 1 d . . . . .
H112 H 1.037472 1.157080 0.431201 0.039 Uiso 1 1 calc R U . . .
C25 C 0.72497(9) 0.95471(16) 0.75472(8) 0.0309(5) Uani 1 1 d . . . . .
H25 H 0.692581 0.971050 0.743717 0.037 Uiso 1 1 calc R U . . .
C50 C 0.42660(10) 1.05220(16) 0.67526(9) 0.0392(6) Uani 1 1 d . . . . .
H50A H 0.401511 1.084039 0.657768 0.059 Uiso 1 1 calc R U . . .
H50B H 0.455243 1.078581 0.675525 0.059 Uiso 1 1 calc R U . . .
H50C H 0.423723 1.050141 0.703289 0.059 Uiso 1 1 calc R U . . .
C23 C 0.78642(8) 0.98653(14) 0.65623(8) 0.0280(5) Uani 1 1 d . . . . .
H23 H 0.800070 0.992783 0.634550 0.034 Uiso 1 1 calc R U . . .
C98 C 0.90699(9) 0.51235(16) 0.55171(8) 0.0320(6) Uani 1 1 d . . . . .
C3 C 0.66899(9) 1.20036(15) 0.70636(9) 0.0318(6) Uani 1 1 d . . . . .
H3 H 0.668693 1.255739 0.715418 0.038 Uiso 1 1 calc R U . . .
C143 C 0.95343(9) 0.68600(16) 0.42634(9) 0.0336(6) Uani 1 1 d . . . . .
H143 H 0.963802 0.699335 0.454720 0.040 Uiso 1 1 calc R U . . .
C141 C 0.96434(9) 0.61431(16) 0.36824(10) 0.0375(6) Uani 1 1 d . . . . .
H141 H 0.981717 0.577514 0.357053 0.045 Uiso 1 1 calc R U . . .
C60 C 0.82254(9) 0.29610(15) 0.53541(8) 0.0282(5) Uani 1 1 d . . . . .
H60 H 0.821256 0.241702 0.545415 0.034 Uiso 1 1 calc R U . . .
C133 C 0.93279(9) 1.24979(16) 0.30587(9) 0.0336(6) Uani 1 1 d . . . . .
H133 H 0.949053 1.196011 0.307510 0.040 Uiso 1 1 calc R U . . .
C101 C 0.93916(9) 0.52053(15) 0.48307(8) 0.0313(6) Uani 1 1 d . . . . .
H101 H 0.950291 0.524534 0.459718 0.038 Uiso 1 1 calc R U . . .
C36 C 0.59480(9) 0.64942(14) 0.67731(8) 0.0307(6) Uani 1 1 d . . . . .
C80 C 0.58781(9) 0.47846(16) 0.51194(8) 0.0335(6) Uani 1 1 d . . . . .
H80A H 0.582731 0.486125 0.538955 0.050 Uiso 1 1 calc R U . . .
H80B H 0.618253 0.456634 0.515409 0.050 Uiso 1 1 calc R U . . .
H80C H 0.565529 0.439519 0.495773 0.050 Uiso 1 1 calc R U . . .
C162 C 0.73120(9) 1.02677(15) 0.31708(8) 0.0331(6) Uani 1 1 d . . . . .
H16D H 0.758191 1.060646 0.319914 0.050 Uiso 1 1 calc R U . . .
H16E H 0.724052 1.024642 0.343444 0.050 Uiso 1 1 calc R U . . .
H16F H 0.705751 1.050989 0.296193 0.050 Uiso 1 1 calc R U . . .
C116 C 1.05880(8) 0.96245(15) 0.41848(8) 0.0296(5) Uani 1 1 d . . . . .
C65 C 0.79504(9) 0.90224(14) 0.50800(8) 0.0309(6) Uani 1 1 d . . . . .
H65 H 0.806687 0.935142 0.490157 0.037 Uiso 1 1 calc R U . . .
C109 C 0.93784(8) 0.85318(15) 0.32827(9) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.941660 0.811676 0.308099 0.038 Uiso 1 1 calc R U . . .
H10B H 0.948338 0.829195 0.356182 0.038 Uiso 1 1 calc R U . . .
C99 C 0.94387(9) 0.56149(16) 0.55163(9) 0.0366(6) Uani 1 1 d . . . . .
H99 H 0.958165 0.593034 0.575310 0.044 Uiso 1 1 calc R U . . .
C46 C 0.42394(9) 1.01620(17) 0.54829(8) 0.0349(6) Uani 1 1 d . . . . .
H46 H 0.410739 1.056302 0.528064 0.042 Uiso 1 1 calc R U . . .
C76 C 0.58149(9) 0.48845(16) 0.38256(8) 0.0360(6) Uani 1 1 d . . . . .
H76 H 0.566727 0.447411 0.363508 0.043 Uiso 1 1 calc R U . . .
C28 C 0.72816(9) 1.09241(16) 0.62088(8) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.704019 1.125039 0.628163 0.038 Uiso 1 1 calc R U . . .
C64 C 0.81775(9) 0.89900(16) 0.54946(9) 0.0353(6) Uani 1 1 d . . . . .
H64 H 0.844721 0.929799 0.559888 0.042 Uiso 1 1 calc R U . . .
C33 C 0.62415(10) 0.65633(17) 0.76313(9) 0.0414(7) Uani 1 1 d . . . . .
H33 H 0.634424 0.658217 0.792273 0.050 Uiso 1 1 calc R U . . .
C67 C 0.74267(9) 0.75393(16) 0.59046(8) 0.0326(6) Uani 1 1 d . . . . .
H67 H 0.726184 0.706207 0.574356 0.039 Uiso 1 1 calc R U . . .
C35 C 0.63150(9) 0.60352(16) 0.69972(10) 0.0398(7) Uani 1 1 d . . . . .
H35 H 0.646928 0.568933 0.685513 0.048 Uiso 1 1 calc R U . . .
C51 C 0.37978(9) 0.92480(17) 0.65571(9) 0.0364(6) Uani 1 1 d . . . . .
H51A H 0.374614 0.925262 0.682927 0.055 Uiso 1 1 calc R U . . .
H51B H 0.379599 0.867770 0.646096 0.055 Uiso 1 1 calc R U . . .
H51C H 0.355821 0.956057 0.636405 0.055 Uiso 1 1 calc R U . . .
C77 C 0.61276(9) 0.53998(16) 0.37304(8) 0.0329(6) Uani 1 1 d . . . . .
H77 H 0.619408 0.533727 0.347497 0.039 Uiso 1 1 calc R U . . .
C70 C 0.73199(9) 0.85875(15) 0.44614(8) 0.0298(5) Uani 1 1 d . . . . .
H70 H 0.706388 0.818652 0.440893 0.036 Uiso 1 1 calc R U . . .
C16 C 0.59906(9) 1.29591(16) 0.63648(9) 0.0363(6) Uani 1 1 d . . . . .
H16 H 0.622999 1.256007 0.634359 0.044 Uiso 1 1 calc R U . . .
C137 C 0.82553(9) 1.06039(16) 0.40610(8) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.829547 1.027078 0.430982 0.050 Uiso 1 1 calc R U . . .
H13B H 0.826056 1.024427 0.383018 0.050 Uiso 1 1 calc R U . . .
H13C H 0.796494 1.089219 0.399950 0.050 Uiso 1 1 calc R U . . .
C148 C 0.88334(9) 0.77084(16) 0.42241(8) 0.0324(6) Uani 1 1 d . . . . .
H148 H 0.851870 0.770205 0.403711 0.039 Uiso 1 1 calc R U . . .
C34 C 0.64607(10) 0.60683(17) 0.74190(10) 0.0443(7) Uani 1 1 d . . . . .
H34 H 0.671310 0.574889 0.756423 0.053 Uiso 1 1 calc R U . . .
C69 C 0.70870(10) 0.80419(18) 0.60574(10) 0.0423(7) Uani 1 1 d . . . . .
H69A H 0.723422 0.853927 0.619704 0.063 Uiso 1 1 calc R U . . .
H69B H 0.697597 0.770886 0.624974 0.063 Uiso 1 1 calc R U . . .
H69C H 0.683311 0.819975 0.582335 0.063 Uiso 1 1 calc R U . . .
C100 C 0.95984(9) 0.56505(16) 0.51792(9) 0.0368(6) Uani 1 1 d . . . . .
H100 H 0.985326 0.598372 0.518518 0.044 Uiso 1 1 calc R U . . .
C120 C 1.06396(9) 1.03109(16) 0.35560(9) 0.0347(6) Uani 1 1 d . . . . .
C47 C 0.45201(9) 0.95630(17) 0.53997(8) 0.0351(6) Uani 1 1 d . . . . .
H47 H 0.457692 0.955386 0.513854 0.042 Uiso 1 1 calc R U . . .
C59 C 0.85978(9) 0.33334(15) 0.53235(8) 0.0303(6) Uani 1 1 d . . . . .
H59 H 0.889044 0.309414 0.539930 0.036 Uiso 1 1 calc R U . . .
C93 C 0.76383(10) 0.12267(15) 0.49535(9) 0.0381(7) Uani 1 1 d . . . . .
H93A H 0.739975 0.086984 0.499708 0.057 Uiso 1 1 calc R U . . .
H93B H 0.785161 0.136244 0.521910 0.057 Uiso 1 1 calc R U . . .
H93C H 0.779780 0.093927 0.478165 0.057 Uiso 1 1 calc R U . . .
B6 B 0.69512(8) 0.67848(15) 0.48744(8) 0.0193(5) Uani 1 1 d . . . . .
B2 B 0.53290(9) 0.82963(15) 0.65809(8) 0.0208(5) Uani 1 1 d . . . . .
C52 C 0.49918(9) 0.82737(17) 0.55777(8) 0.0357(6) Uani 1 1 d . . . . .
H52 H 0.516153 0.798794 0.583620 0.043 Uiso 1 1 calc R U . . .
C40 C 0.57933(9) 0.64527(16) 0.63083(9) 0.0361(6) Uani 1 1 d . . . . .
H40 H 0.566015 0.700195 0.620766 0.043 Uiso 1 1 calc R U . . .
B7 B 0.89050(9) 0.96784(15) 0.32499(8) 0.0198(5) Uani 1 1 d . . . . .
C110 C 0.96350(8) 0.93060(15) 0.32532(9) 0.0339(6) Uani 1 1 d . . . . .
H11A H 0.994380 0.928429 0.344325 0.041 Uiso 1 1 calc R U . . .
H11B H 0.965563 0.938847 0.296983 0.041 Uiso 1 1 calc R U . . .
C83 C 0.69873(10) 0.62107(17) 0.36802(9) 0.0401(7) Uani 1 1 d . . . . .
H83A H 0.682164 0.595142 0.342061 0.060 Uiso 1 1 calc R U . . .
H83B H 0.715993 0.579006 0.386678 0.060 Uiso 1 1 calc R U . . .
H83C H 0.719433 0.662673 0.362715 0.060 Uiso 1 1 calc R U . . .
C119 C 1.10062(9) 0.98142(18) 0.35596(10) 0.0410(7) Uani 1 1 d . . . . .
H119 H 1.115078 0.987032 0.334803 0.049 Uiso 1 1 calc R U . . .
B8 B 0.85537(9) 0.82000(15) 0.31621(8) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.58231(10) 1.08893(18) 0.74558(8) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.596714 1.048592 0.730853 0.046 Uiso 1 1 calc R U . . .
B4 B 0.73205(9) 0.53167(15) 0.49053(8) 0.0204(5) Uani 1 1 d . . . . .
C81 C 0.53550(10) 0.59654(18) 0.48390(10) 0.0413(7) Uani 1 1 d . . . . .
H81A H 0.513114 0.558431 0.467203 0.062 Uiso 1 1 calc R U . . .
H81B H 0.532919 0.650128 0.470070 0.062 Uiso 1 1 calc R U . . .
H81C H 0.530121 0.603389 0.510842 0.062 Uiso 1 1 calc R U . . .
C92 C 0.70894(10) 0.18037(16) 0.43264(8) 0.0386(7) Uani 1 1 d . . . . .
H92A H 0.724764 0.152723 0.415029 0.058 Uiso 1 1 calc R U . . .
H92B H 0.694586 0.230764 0.419104 0.058 Uiso 1 1 calc R U . . .
H92C H 0.685823 0.143438 0.437467 0.058 Uiso 1 1 calc R U . . .
C26 C 0.72573(10) 0.86577(17) 0.76919(9) 0.0397(7) Uani 1 1 d . . . . .
H26A H 0.756536 0.850811 0.784789 0.060 Uiso 1 1 calc R U . . .
H26B H 0.715568 0.829298 0.745334 0.060 Uiso 1 1 calc R U . . .
H26C H 0.705579 0.859912 0.786782 0.060 Uiso 1 1 calc R U . . .
C96 C 0.78264(10) 0.39413(17) 0.61775(8) 0.0388(6) Uani 1 1 d . . . . .
H96A H 0.800406 0.439070 0.633795 0.058 Uiso 1 1 calc R U . . .
H96B H 0.802712 0.356568 0.608570 0.058 Uiso 1 1 calc R U . . .
H96C H 0.767173 0.363880 0.634844 0.058 Uiso 1 1 calc R U . . .
C71 C 0.76283(10) 0.83138(18) 0.42062(9) 0.0437(7) Uani 1 1 d . . . . .
H71A H 0.787993 0.870254 0.424565 0.066 Uiso 1 1 calc R U . . .
H71B H 0.745744 0.830059 0.391517 0.066 Uiso 1 1 calc R U . . .
H71C H 0.774621 0.776189 0.429342 0.066 Uiso 1 1 calc R U . . .
C107 C 0.91447(10) 0.37791(17) 0.42569(10) 0.0417(7) Uani 1 1 d . . . . .
H10C H 0.932988 0.418303 0.416276 0.063 Uiso 1 1 calc R U . . .
H10D H 0.898793 0.342598 0.402650 0.063 Uiso 1 1 calc R U . . .
H10E H 0.933857 0.343925 0.447503 0.063 Uiso 1 1 calc R U . . .
C121 C 1.03603(10) 0.95041(18) 0.45209(9) 0.0420(7) Uani 1 1 d . . . . .
H121 H 1.005314 0.975707 0.442502 0.050 Uiso 1 1 calc R U . . .
C117 C 1.09588(9) 0.91465(16) 0.41736(9) 0.0366(6) Uani 1 1 d . . . . .
H117 H 1.107212 0.874832 0.438257 0.044 Uiso 1 1 calc R U . . .
B1 B 0.57280(9) 0.97235(15) 0.65892(8) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.56935(10) 1.31406(18) 0.59308(9) 0.0433(7) Uani 1 1 d . . . . .
H17A H 0.553761 1.263534 0.580992 0.065 Uiso 1 1 calc R U . . .
H17B H 0.588197 1.334004 0.576154 0.065 Uiso 1 1 calc R U . . .
H17C H 0.547049 1.356291 0.594279 0.065 Uiso 1 1 calc R U . . .
C138 C 0.86420(10) 1.17892(16) 0.44967(8) 0.0365(6) Uani 1 1 d . . . . .
H13D H 0.837085 1.213506 0.442972 0.055 Uiso 1 1 calc R U . . .
H13E H 0.891085 1.214101 0.455890 0.055 Uiso 1 1 calc R U . . .
H13F H 0.864832 1.144642 0.473622 0.055 Uiso 1 1 calc R U . . .
C68 C 0.77903(11) 0.71945(18) 0.62698(9) 0.0429(7) Uani 1 1 d . . . . .
H68A H 0.801692 0.690097 0.617091 0.064 Uiso 1 1 calc R U . . .
H68B H 0.765258 0.681259 0.642351 0.064 Uiso 1 1 calc R U . . .
H68C H 0.793506 0.764821 0.644979 0.064 Uiso 1 1 calc R U . . .
C145 C 0.90823(10) 0.62095(17) 0.29783(9) 0.0398(7) Uani 1 1 d . . . . .
H145 H 0.881959 0.656709 0.284018 0.048 Uiso 1 1 calc R U . . .
C159 C 0.87022(10) 0.84723(18) 0.19882(11) 0.0465(8) Uani 1 1 d . . . . .
H15D H 0.891405 0.803248 0.197153 0.070 Uiso 1 1 calc R U . . .
H15E H 0.886592 0.891990 0.216133 0.070 Uiso 1 1 calc R U . . .
H15F H 0.855718 0.868427 0.171196 0.070 Uiso 1 1 calc R U . . .
C84 C 0.63699(11) 0.72596(18) 0.35874(11) 0.0498(8) Uani 1 1 d . . . . .
H84A H 0.656791 0.765845 0.350688 0.075 Uiso 1 1 calc R U . . .
H84B H 0.617702 0.754750 0.372820 0.075 Uiso 1 1 calc R U . . .
H84C H 0.618095 0.698399 0.334184 0.075 Uiso 1 1 calc R U . . .
C95 C 0.71613(10) 0.49060(16) 0.59310(9) 0.0375(6) Uani 1 1 d . . . . .
H95A H 0.701874 0.463258 0.612016 0.056 Uiso 1 1 calc R U . . .
H95B H 0.692796 0.509198 0.568692 0.056 Uiso 1 1 calc R U . . .
H95C H 0.733542 0.538202 0.606807 0.056 Uiso 1 1 calc R U . . .
C158 C 0.80711(11) 0.74579(17) 0.18936(11) 0.0490(8) Uani 1 1 d . . . . .
H15G H 0.789934 0.770416 0.163268 0.074 Uiso 1 1 calc R U . . .
H15H H 0.786255 0.720035 0.202775 0.074 Uiso 1 1 calc R U . . .
H15I H 0.827725 0.703924 0.184145 0.074 Uiso 1 1 calc R U . . .
C135 C 0.91738(10) 1.27665(18) 0.26078(9) 0.0426(7) Uani 1 1 d . . . . .
H13G H 0.892650 1.240997 0.245641 0.064 Uiso 1 1 calc R U . . .
H13H H 0.942687 1.272178 0.248778 0.064 Uiso 1 1 calc R U . . .
H13I H 0.906925 1.333947 0.259079 0.064 Uiso 1 1 calc R U . . .
C42 C 0.61681(11) 0.6289(2) 0.61085(11) 0.0493(8) Uani 1 1 d . . . . .
H42A H 0.626001 0.570957 0.614821 0.074 Uiso 1 1 calc R U . . .
H42B H 0.642709 0.664361 0.623446 0.074 Uiso 1 1 calc R U . . .
H42C H 0.605895 0.640867 0.581383 0.074 Uiso 1 1 calc R U . . .
C72 C 0.71205(10) 0.94311(16) 0.43116(9) 0.0407(7) Uani 1 1 d . . . . .
H72A H 0.693559 0.962345 0.448557 0.061 Uiso 1 1 calc R U . . .
H72B H 0.693249 0.938632 0.402674 0.061 Uiso 1 1 calc R U . . .
H72C H 0.736537 0.982473 0.432636 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5606(11) 0.7553(17) 0.7617(11) 0.039(6) Uani 0.266(16) 1 d . . P A 1
H37 H 0.529300 0.759035 0.742677 0.046 Uiso 0.266(16) 1 calc R U P A 1
B9 B 0.95762(9) 1.06456(16) 0.36301(8) 0.0235(5) Uani 1 1 d . . . . .
C103 C 0.88813(11) 0.5132(2) 0.58844(9) 0.0499(8) Uani 1 1 d . . . . .
H103 H 0.857447 0.487526 0.579823 0.060 Uiso 1 1 calc R U . . .
C41 C 0.54201(11) 0.5811(2) 0.61608(11) 0.0518(8) Uani 1 1 d . . . . .
H41A H 0.532779 0.579310 0.585984 0.078 Uiso 1 1 calc R U . . .
H41B H 0.516053 0.596116 0.625849 0.078 Uiso 1 1 calc R U . . .
H41C H 0.553276 0.526813 0.626944 0.078 Uiso 1 1 calc R U . . .
C123 C 1.02987(11) 0.8592(2) 0.46088(10) 0.0517(8) Uani 1 1 d . . . . .
H12A H 1.059512 0.833278 0.471622 0.078 Uiso 1 1 calc R U . . .
H12B H 1.013275 0.831593 0.435423 0.078 Uiso 1 1 calc R U . . .
H12C H 1.012870 0.854502 0.481216 0.078 Uiso 1 1 calc R U . . .
C27 C 0.74610(12) 1.01211(19) 0.79057(9) 0.0490(8) Uani 1 1 d . . . . .
H27A H 0.729224 1.008319 0.811047 0.074 Uiso 1 1 calc R U . . .
H27B H 0.745103 1.068964 0.780563 0.074 Uiso 1 1 calc R U . . .
H27C H 0.777538 0.995940 0.803156 0.074 Uiso 1 1 calc R U . . .
B3 B 0.64522(9) 1.07038(15) 0.68065(8) 0.0196(5) Uani 1 1 d . . . . .
C149 C 0.88162(12) 0.7369(2) 0.46388(10) 0.0506(8) Uani 1 1 d . . . . .
H14D H 0.871675 0.679270 0.460685 0.076 Uiso 1 1 calc R U . . .
H14E H 0.860346 0.769497 0.474142 0.076 Uiso 1 1 calc R U . . .
H14F H 0.911718 0.740097 0.483448 0.076 Uiso 1 1 calc R U . . .
C122 C 1.06170(13) 0.9951(2) 0.49132(10) 0.0585(10) Uani 1 1 d . . . . .
H12D H 1.046912 0.984784 0.512917 0.088 Uiso 1 1 calc R U . . .
H12E H 1.061833 1.054488 0.485976 0.088 Uiso 1 1 calc R U . . .
H12F H 1.092819 0.974760 0.500261 0.088 Uiso 1 1 calc R U . . .
C134 C 0.96642(10) 1.3148(2) 0.33023(11) 0.0525(8) Uani 1 1 d . . . . .
H13J H 0.950483 1.366811 0.330925 0.079 Uiso 1 1 calc R U . . .
H13K H 0.990346 1.323699 0.316854 0.079 Uiso 1 1 calc R U . . .
H13L H 0.979753 1.295123 0.358353 0.079 Uiso 1 1 calc R U . . .
C53 C 0.53329(11) 0.8570(2) 0.53597(11) 0.0545(9) Uani 1 1 d . . . . .
H53A H 0.551411 0.810193 0.531485 0.082 Uiso 1 1 calc R U . . .
H53B H 0.553103 0.898467 0.552962 0.082 Uiso 1 1 calc R U . . .
H53C H 0.517269 0.881418 0.509447 0.082 Uiso 1 1 calc R U . . .
B5 B 0.80179(9) 0.42723(15) 0.50951(8) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.62228(11) 1.37584(17) 0.65584(11) 0.0519(9) Uani 1 1 d . . . . .
H18A H 0.599673 1.413690 0.660893 0.078 Uiso 1 1 calc R U . . .
H18B H 0.637245 1.401797 0.637082 0.078 Uiso 1 1 calc R U . . .
H18C H 0.644735 1.363024 0.681894 0.078 Uiso 1 1 calc R U . . .
C15 C 0.61909(13) 1.1204(2) 0.78271(9) 0.0596(10) Uani 1 1 d . . . . .
H15A H 0.642096 1.149764 0.773311 0.089 Uiso 1 1 calc R U . . .
H15B H 0.633020 1.073597 0.799929 0.089 Uiso 1 1 calc R U . . .
H15C H 0.605752 1.157931 0.798705 0.089 Uiso 1 1 calc R U . . .
C29 C 0.70624(13) 1.0426(2) 0.58229(10) 0.0604(10) Uani 1 1 d . . . . .
H29A H 0.692147 1.080258 0.559724 0.091 Uiso 1 1 calc R U . . .
H29B H 0.683206 1.006084 0.587566 0.091 Uiso 1 1 calc R U . . .
H29C H 0.729280 1.009545 0.574781 0.091 Uiso 1 1 calc R U . . .
C108 C 0.85187(13) 0.4792(2) 0.40891(10) 0.0606(10) Uani 1 1 d . . . . .
H10F H 0.827311 0.503158 0.418238 0.091 Uiso 1 1 calc R U . . .
H10G H 0.839166 0.447373 0.383748 0.091 Uiso 1 1 calc R U . . .
H10H H 0.870962 0.523448 0.403359 0.091 Uiso 1 1 calc R U . . .
C54 C 0.46675(13) 0.7649(2) 0.53096(12) 0.0608(10) Uani 1 1 d . . . . .
H54A H 0.449030 0.791962 0.505748 0.091 Uiso 1 1 calc R U . . .
H54B H 0.446397 0.743384 0.546085 0.091 Uiso 1 1 calc R U . . .
H54C H 0.484054 0.719342 0.523901 0.091 Uiso 1 1 calc R U . . .
C150 C 0.89913(11) 0.85997(16) 0.42700(9) 0.0432(7) Uani 1 1 d . . . . .
H15J H 0.930445 0.862371 0.444246 0.065 Uiso 1 1 calc R U . . .
H15K H 0.879875 0.892048 0.439875 0.065 Uiso 1 1 calc R U . . .
H15L H 0.897264 0.882985 0.399857 0.065 Uiso 1 1 calc R U . . .
C30 C 0.76233(11) 1.15257(19) 0.61261(11) 0.0549(9) Uani 1 1 d . . . . .
H30A H 0.785096 1.122129 0.603342 0.082 Uiso 1 1 calc R U . . .
H30B H 0.777044 1.182662 0.637881 0.082 Uiso 1 1 calc R U . . .
H30C H 0.746888 1.191715 0.591263 0.082 Uiso 1 1 calc R U . . .
C146 C 0.94423(13) 0.6323(2) 0.27535(11) 0.0646(10) Uani 1 1 d . . . . .
H14G H 0.969385 0.594480 0.286852 0.097 Uiso 1 1 calc R U . . .
H14H H 0.955224 0.689238 0.278679 0.097 Uiso 1 1 calc R U . . .
H14I H 0.931202 0.620306 0.246083 0.097 Uiso 1 1 calc R U . . .
C124 C 1.04593(11) 1.0927(2) 0.32035(12) 0.0566(10) Uani 1 1 d . . . . .
H124 H 1.013220 1.102213 0.317630 0.068 Uiso 1 1 calc R U . . .
C104 C 0.91674(15) 0.4636(2) 0.62349(11) 0.0712(12) Uani 1 1 d . . . . .
H10I H 0.946227 0.490216 0.634055 0.107 Uiso 1 1 calc R U . . .
H10J H 0.920869 0.407911 0.613894 0.107 Uiso 1 1 calc R U . . .
H10K H 0.901820 0.460224 0.645410 0.107 Uiso 1 1 calc R U . . .
C147 C 0.89187(12) 0.5317(2) 0.29408(12) 0.0638(10) Uani 1 1 d . . . . .
H14J H 0.878327 0.518176 0.265059 0.096 Uiso 1 1 calc R U . . .
H14K H 0.869310 0.524675 0.309175 0.096 Uiso 1 1 calc R U . . .
H14L H 0.917482 0.494874 0.305605 0.096 Uiso 1 1 calc R U . . .
C14 C 0.54552(13) 1.0425(3) 0.75905(12) 0.0745(13) Uani 1 1 d . . . . .
H14A H 0.533571 1.078136 0.776883 0.112 Uiso 1 1 calc R U . . .
H14B H 0.558424 0.992628 0.774101 0.112 Uiso 1 1 calc R U . . .
H14C H 0.521072 1.027256 0.734758 0.112 Uiso 1 1 calc R U . . .
C125 C 1.05009(16) 1.0623(3) 0.27870(13) 0.0807(13) Uani 1 1 d . . . . .
H12G H 1.033959 1.100112 0.257007 0.121 Uiso 1 1 calc R U . . .
H12H H 1.036956 1.006977 0.273157 0.121 Uiso 1 1 calc R U . . .
H12I H 1.082010 1.060256 0.279353 0.121 Uiso 1 1 calc R U . . .
C105 C 0.88309(16) 0.6009(3) 0.60313(12) 0.0917(17) Uani 1 1 d . . . . .
H10L H 0.863637 0.600239 0.621531 0.137 Uiso 1 1 calc R U . . .
H10M H 0.869536 0.636150 0.579391 0.137 Uiso 1 1 calc R U . . .
H10N H 0.912857 0.622605 0.617895 0.137 Uiso 1 1 calc R U . . .
C38 C 0.5566(8) 0.7297(17) 0.8062(8) 0.067(6) Uani 0.266(16) 1 d . . P A 1
H38A H 0.586892 0.724841 0.825310 0.101 Uiso 0.266(16) 1 calc R U P A 1
H38B H 0.540964 0.676640 0.804322 0.101 Uiso 0.266(16) 1 calc R U P A 1
H38C H 0.539551 0.771949 0.816137 0.101 Uiso 0.266(16) 1 calc R U P A 1
C126 C 1.07038(15) 1.1744(2) 0.33106(14) 0.0757(13) Uani 1 1 d . . . . .
H12J H 1.102671 1.166472 0.334342 0.114 Uiso 1 1 calc R U . . .
H12K H 1.066062 1.195429 0.356793 0.114 Uiso 1 1 calc R U . . .
H12L H 1.058197 1.214206 0.308969 0.114 Uiso 1 1 calc R U . . .
C39 C 0.5784(8) 0.8442(9) 0.7718(6) 0.058(6) Uani 0.266(16) 1 d . . P A 1
H39A H 0.561446 0.871400 0.788625 0.087 Uiso 0.266(16) 1 calc R U P A 1
H39B H 0.574644 0.875176 0.746278 0.087 Uiso 0.266(16) 1 calc R U P A 1
H39C H 0.610485 0.842384 0.787071 0.087 Uiso 0.266(16) 1 calc R U P A 1
C37A C 0.5648(3) 0.7607(6) 0.7680(4) 0.040(3) Uani 0.734(16) 1 d . . P A 2
H37A H 0.541653 0.795648 0.748578 0.048 Uiso 0.734(16) 1 calc R U P A 2
C39A C 0.5992(2) 0.8160(5) 0.7947(3) 0.075(3) Uani 0.734(16) 1 d . . P A 2
H39D H 0.584701 0.852309 0.810285 0.113 Uiso 0.734(16) 1 calc R U P A 2
H39E H 0.613330 0.849460 0.777616 0.113 Uiso 0.734(16) 1 calc R U P A 2
H39F H 0.622360 0.782739 0.813787 0.113 Uiso 0.734(16) 1 calc R U P A 2
C38A C 0.5407(3) 0.7059(5) 0.7919(3) 0.065(2) Uani 0.734(16) 1 d . . P A 2
H38D H 0.562579 0.668763 0.809839 0.097 Uiso 0.734(16) 1 calc R U P A 2
H38E H 0.517375 0.673383 0.772550 0.097 Uiso 0.734(16) 1 calc R U P A 2
H38F H 0.526633 0.740550 0.808530 0.097 Uiso 0.734(16) 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
Sn3 Cl3 2.4331(8) . ?
Sn3 O3 1.9975(16) . ?
Sn1 Cl1 2.4382(8) . ?
Sn1 O1 1.9927(16) . ?
Sn2 Cl2 2.4385(8) . ?
Sn2 O2 1.9914(16) . ?
O3 B7 1.353(3) . ?
O2 B4 1.344(3) . ?
O1 B1 1.348(3) . ?
N9 C73 1.427(3) . ?
N9 C58 1.404(3) . ?
N9 B6 1.446(3) . ?
N6 C31 1.436(3) . ?
N6 C6 1.403(3) . ?
N6 B2 1.446(3) . ?
N5 C43 1.427(3) . ?
N5 C5 1.407(3) . ?
N5 B2 1.443(3) . ?
N7 C55 1.471(3) . ?
N7 B6 1.431(3) . ?
N7 B4 1.449(3) . ?
N10 C57 1.405(3) . ?
N10 C61 1.434(3) . ?
N10 B6 1.442(3) . ?
N15 C127 1.437(3) . ?
N15 C111 1.407(3) . ?
N15 B9 1.461(3) . ?
N11 C85 1.432(3) . ?
N11 C60 1.411(3) . ?
N11 B5 1.465(3) . ?
N14 C109 1.473(3) . ?
N14 B7 1.448(3) . ?
N14 B8 1.431(3) . ?
N2 C1 1.470(3) . ?
N2 B2 1.435(3) . ?
N2 B1 1.445(3) . ?
N17 C151 1.429(3) . ?
N17 C113 1.402(3) . ?
N17 B8 1.446(3) . ?
N8 C56 1.484(3) . ?
N8 B4 1.456(3) . ?
N8 B5 1.438(3) . ?
N4 C19 1.436(3) . ?
N4 C4 1.396(3) . ?
N4 B3 1.456(3) . ?
N18 C114 1.402(3) . ?
N18 C139 1.430(3) . ?
N18 B8 1.449(3) . ?
N1 C2 1.483(3) . ?
N1 B1 1.463(3) . ?
N1 B3 1.432(3) . ?
N13 B7 1.453(3) . ?
N13 C110 1.487(3) . ?
N13 B9 1.430(3) . ?
N3 C7 1.430(3) . ?
N3 C3 1.407(3) . ?
N3 B3 1.464(3) . ?
N12 C97 1.427(3) . ?
N12 C59 1.400(3) . ?
N12 B5 1.451(3) . ?
N16 C115 1.434(3) . ?
N16 C112 1.402(3) . ?
N16 B9 1.454(3) . ?
C43 C44 1.406(3) . ?
C43 C48 1.405(3) . ?
C86 C85 1.414(3) . ?
C86 C87 1.402(4) . ?
C86 C91 1.529(3) . ?
C73 C74 1.399(3) . ?
C73 C78 1.408(3) . ?
C128 C127 1.415(3) . ?
C128 C129 1.402(3) . ?
C128 C133 1.522(3) . ?
C132 C127 1.402(3) . ?
C132 C131 1.395(3) . ?
C132 C136 1.523(3) . ?
C85 C90 1.412(3) . ?
C151 C156 1.405(3) . ?
C151 C152 1.409(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.379(3) . ?
C156 C155 1.400(3) . ?
C156 C160 1.514(3) . ?
C19 C20 1.398(3) . ?
C19 C24 1.400(3) . ?
C44 C49 1.519(3) . ?
C44 C45 1.401(3) . ?
C74 C75 1.402(3) . ?
C74 C79 1.516(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.521(3) . ?
C114 H114 0.9500 . ?
C114 C113 1.343(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C139 C144 1.401(4) . ?
C139 C140 1.406(3) . ?
C78 C82 1.518(3) . ?
C78 C77 1.396(3) . ?
C12 C7 1.407(3) . ?
C12 C11 1.406(3) . ?
C12 C16 1.521(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.340(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.514(3) . ?
C131 H131 0.9500 . ?
C131 C130 1.386(3) . ?
C58 H58 0.9500 . ?
C97 C102 1.399(3) . ?
C97 C98 1.409(3) . ?
C24 C23 1.395(3) . ?
C24 C28 1.519(3) . ?
C31 C32 1.392(4) . ?
C31 C36 1.415(4) . ?
C155 H155 0.9500 . ?
C155 C154 1.382(3) . ?
C113 H113 0.9500 . ?
C90 C89 1.387(3) . ?
C90 C94 1.522(3) . ?
C61 C62 1.396(3) . ?
C61 C66 1.409(3) . ?
C7 C8 1.410(3) . ?
C152 C153 1.387(3) . ?
C152 C157 1.528(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C10 C9 1.386(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(4) . ?
C130 H130 0.9500 . ?
C160 H160 1.0000 . ?
C160 C161 1.532(3) . ?
C160 C162 1.529(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.334(3) . ?
C11 H11 0.9500 . ?
C153 H153 0.9500 . ?
C153 C154 1.383(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(4) . ?
C144 C143 1.393(3) . ?
C144 C148 1.527(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.525(4) . ?
C62 C63 1.397(3) . ?
C62 C67 1.530(4) . ?
C102 C106 1.523(3) . ?
C102 C101 1.390(3) . ?
C79 H79 1.0000 . ?
C79 C80 1.535(3) . ?
C79 C81 1.532(4) . ?
C66 C65 1.393(3) . ?
C66 C70 1.523(4) . ?
C9 H9 0.9500 . ?
C154 H154 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.331(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.338(3) . ?
C48 C47 1.398(3) . ?
C48 C52 1.520(3) . ?
C115 C116 1.405(4) . ?
C115 C120 1.403(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(4) . ?
C89 H89 0.9500 . ?
C89 C88 1.385(4) . ?
C49 H49 1.0000 . ?
C49 C50 1.533(4) . ?
C49 C51 1.532(3) . ?
C91 H91 1.0000 . ?
C91 C93 1.540(4) . ?
C91 C92 1.532(4) . ?
C88 H88 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.507(3) . ?
C32 C33 1.400(4) . ?
C32 C37 1.44(3) . ?
C32 C37A 1.550(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(3) . ?
C136 H136 1.0000 . ?
C136 C137 1.524(3) . ?
C136 C138 1.536(3) . ?
C82 H82 1.0000 . ?
C82 C83 1.519(4) . ?
C82 C84 1.525(4) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C5 H5 0.9500 . ?
C106 H106 1.0000 . ?
C106 C107 1.516(3) . ?
C106 C108 1.523(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.377(4) . ?
C118 C117 1.372(4) . ?
C157 H157 1.0000 . ?
C157 C159 1.523(4) . ?
C157 C158 1.535(4) . ?
C140 C141 1.398(4) . ?
C140 C145 1.521(4) . ?
C94 H94 1.0000 . ?
C94 C96 1.531(4) . ?
C94 C95 1.531(3) . ?
C142 H142 0.9500 . ?
C142 C143 1.387(4) . ?
C142 C141 1.374(4) . ?
C112 H112 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.522(4) . ?
C25 C27 1.525(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23 0.9500 . ?
C98 C99 1.390(4) . ?
C98 C103 1.516(4) . ?
C3 H3 0.9500 . ?
C143 H143 0.9500 . ?
C141 H141 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.328(3) . ?
C133 H133 1.0000 . ?
C133 C135 1.532(4) . ?
C133 C134 1.546(4) . ?
C101 H101 0.9500 . ?
C101 C100 1.379(4) . ?
C36 C35 1.390(4) . ?
C36 C40 1.515(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C116 C121 1.511(4) . ?
C116 C117 1.392(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.385(4) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.503(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.367(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.525(4) . ?
C28 C30 1.520(4) . ?
C64 H64 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C67 H67 1.0000 . ?
C67 C69 1.529(4) . ?
C67 C68 1.525(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.375(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C77 H77 0.9500 . ?
C70 H70 1.0000 . ?
C70 C71 1.522(4) . ?
C70 C72 1.527(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.528(4) . ?
C16 C18 1.536(4) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C148 H148 1.0000 . ?
C148 C149 1.525(4) . ?
C148 C150 1.519(4) . ?
C34 H34 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C100 H100 0.9500 . ?
C120 C119 1.386(4) . ?
C120 C124 1.537(4) . ?
C47 H47 0.9500 . ?
C59 H59 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.524(4) . ?
C52 C54 1.531(4) . ?
C40 H40 1.0000 . ?
C40 C42 1.520(4) . ?
C40 C41 1.528(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C119 H119 0.9500 . ?
C13 H13 1.0000 . ?
C13 C15 1.527(4) . ?
C13 C14 1.535(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C121 H121 1.0000 . ?
C121 C123 1.530(4) . ?
C121 C122 1.527(4) . ?
C117 H117 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C145 H145 1.0000 . ?
C145 C146 1.525(5) . ?
C145 C147 1.527(4) . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.60(4) . ?
C37 C39 1.55(3) . ?
C103 H103 1.0000 . ?
C103 C104 1.500(4) . ?
C103 C105 1.530(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
C149 H14F 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C150 H15J 0.9800 . ?
C150 H15K 0.9800 . ?
C150 H15L 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C124 H124 1.0000 . ?
C124 C125 1.535(6) . ?
C124 C126 1.519(5) . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A H37A 1.0000 . ?
C37A C39A 1.490(14) . ?
C37A C38A 1.529(13) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
O3 Sn3 Cl3 94.19(5) . . ?
O1 Sn1 Cl1 94.77(5) . . ?
O2 Sn2 Cl2 94.45(5) . . ?
B7 O3 Sn3 125.18(15) . . ?
B4 O2 Sn2 133.09(15) . . ?
B1 O1 Sn1 130.90(15) . . ?
C73 N9 B6 129.42(19) . . ?
C58 N9 C73 120.77(19) . . ?
C58 N9 B6 108.16(18) . . ?
C31 N6 B2 131.8(2) . . ?
C6 N6 C31 120.31(19) . . ?
C6 N6 B2 107.89(19) . . ?
C43 N5 B2 128.91(19) . . ?
C5 N5 C43 121.29(19) . . ?
C5 N5 B2 108.14(18) . . ?
B6 N7 C55 120.54(18) . . ?
B6 N7 B4 131.77(19) . . ?
B4 N7 C55 106.86(18) . . ?
C57 N10 C61 120.99(19) . . ?
C57 N10 B6 108.29(19) . . ?
C61 N10 B6 129.44(19) . . ?
C127 N15 B9 134.14(19) . . ?
C111 N15 C127 116.42(18) . . ?
C111 N15 B9 108.21(19) . . ?
C85 N11 B5 134.71(19) . . ?
C60 N11 C85 117.52(18) . . ?
C60 N11 B5 107.57(19) . . ?
B7 N14 C109 107.05(18) . . ?
B8 N14 C109 120.51(18) . . ?
B8 N14 B7 130.46(19) . . ?
B2 N2 C1 120.75(18) . . ?
B2 N2 B1 130.70(19) . . ?
B1 N2 C1 107.16(18) . . ?
C151 N17 B8 127.10(19) . . ?
C113 N17 C151 121.72(19) . . ?
C113 N17 B8 108.51(19) . . ?
B4 N8 C56 104.78(17) . . ?
B5 N8 C56 120.40(19) . . ?
B5 N8 B4 134.8(2) . . ?
C19 N4 B3 134.14(19) . . ?
C4 N4 C19 116.86(19) . . ?
C4 N4 B3 108.97(18) . . ?
C114 N18 C139 121.96(19) . . ?
C114 N18 B8 108.48(19) . . ?
C139 N18 B8 129.5(2) . . ?
B1 N1 C2 104.37(17) . . ?
B3 N1 C2 120.84(19) . . ?
B3 N1 B1 134.78(19) . . ?
B7 N13 C110 104.86(18) . . ?
B9 N13 B7 131.6(2) . . ?
B9 N13 C110 122.1(2) . . ?
C7 N3 B3 135.49(19) . . ?
C3 N3 C7 116.60(19) . . ?
C3 N3 B3 107.84(19) . . ?
C97 N12 B5 132.74(19) . . ?
C59 N12 C97 118.0(2) . . ?
C59 N12 B5 108.3(2) . . ?
C115 N16 B9 131.8(2) . . ?
C112 N16 C115 119.42(19) . . ?
C112 N16 B9 108.74(19) . . ?
C44 C43 N5 119.8(2) . . ?
C48 C43 N5 118.8(2) . . ?
C48 C43 C44 121.4(2) . . ?
C85 C86 C91 123.1(2) . . ?
C87 C86 C85 118.0(2) . . ?
C87 C86 C91 118.7(2) . . ?
C74 C73 N9 119.7(2) . . ?
C74 C73 C78 121.5(2) . . ?
C78 C73 N9 118.8(2) . . ?
C127 C128 C133 122.2(2) . . ?
C129 C128 C127 118.1(2) . . ?
C129 C128 C133 119.6(2) . . ?
C127 C132 C136 122.1(2) . . ?
C131 C132 C127 118.6(2) . . ?
C131 C132 C136 119.1(2) . . ?
C86 C85 N11 120.2(2) . . ?
C90 C85 N11 118.8(2) . . ?
C90 C85 C86 120.9(2) . . ?
C156 C151 N17 120.0(2) . . ?
C156 C151 C152 121.3(2) . . ?
C152 C151 N17 118.7(2) . . ?
C128 C127 N15 118.9(2) . . ?
C132 C127 N15 119.8(2) . . ?
C132 C127 C128 120.9(2) . . ?
C128 C129 H129 119.4 . . ?
C130 C129 C128 121.3(2) . . ?
C130 C129 H129 119.4 . . ?
C151 C156 C160 121.8(2) . . ?
C155 C156 C151 117.7(2) . . ?
C155 C156 C160 120.5(2) . . ?
C20 C19 N4 119.4(2) . . ?
C20 C19 C24 121.8(2) . . ?
C24 C19 N4 118.74(19) . . ?
C43 C44 C49 121.5(2) . . ?
C45 C44 C43 118.0(2) . . ?
C45 C44 C49 120.5(2) . . ?
C73 C74 C75 118.2(2) . . ?
C73 C74 C79 121.9(2) . . ?
C75 C74 C79 119.9(2) . . ?
C19 C20 C25 121.0(2) . . ?
C21 C20 C19 118.1(2) . . ?
C21 C20 C25 120.9(2) . . ?
N18 C114 H114 125.3 . . ?
C113 C114 N18 109.5(2) . . ?
C113 C114 H114 125.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C144 C139 N18 119.1(2) . . ?
C144 C139 C140 121.7(2) . . ?
C140 C139 N18 119.1(2) . . ?
C73 C78 C82 121.9(2) . . ?
C77 C78 C73 118.2(2) . . ?
C77 C78 C82 119.8(2) . . ?
C7 C12 C16 123.5(2) . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 C16 118.2(2) . . ?
N10 C57 H57 125.2 . . ?
C58 C57 N10 109.5(2) . . ?
C58 C57 H57 125.2 . . ?
N1 C2 H2A 111.0 . . ?
N1 C2 H2B 111.0 . . ?
N1 C2 C1 103.94(18) . . ?
H2A C2 H2B 109.0 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C132 C131 H131 119.4 . . ?
C130 C131 C132 121.2(2) . . ?
C130 C131 H131 119.4 . . ?
N9 C58 H58 125.2 . . ?
C57 C58 N9 109.6(2) . . ?
C57 C58 H58 125.2 . . ?
C102 C97 N12 119.8(2) . . ?
C102 C97 C98 121.2(2) . . ?
C98 C97 N12 119.0(2) . . ?
C19 C24 C28 121.5(2) . . ?
C23 C24 C19 117.9(2) . . ?
C23 C24 C28 120.6(2) . . ?
C32 C31 N6 119.7(2) . . ?
C32 C31 C36 121.6(2) . . ?
C36 C31 N6 118.6(2) . . ?
C156 C155 H155 119.3 . . ?
C154 C155 C156 121.4(2) . . ?
C154 C155 H155 119.3 . . ?
N17 C113 H113 125.2 . . ?
C114 C113 N17 109.6(2) . . ?
C114 C113 H113 125.2 . . ?
C85 C90 C94 120.8(2) . . ?
C89 C90 C85 118.4(2) . . ?
C89 C90 C94 120.7(2) . . ?
C62 C61 N10 119.7(2) . . ?
C62 C61 C66 122.0(2) . . ?
C66 C61 N10 118.3(2) . . ?
C12 C7 N3 119.8(2) . . ?
C12 C7 C8 121.1(2) . . ?
C8 C7 N3 118.8(2) . . ?
C151 C152 C157 121.7(2) . . ?
C153 C152 C151 118.5(2) . . ?
C153 C152 C157 119.6(2) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.9(2) . . ?
C76 C75 H75 119.6 . . ?
C129 C130 C131 119.9(2) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.1 . . ?
C156 C160 H160 107.9 . . ?
C156 C160 C161 111.2(2) . . ?
C156 C160 C162 113.1(2) . . ?
C161 C160 H160 107.9 . . ?
C162 C160 H160 107.9 . . ?
C162 C160 C161 108.6(2) . . ?
N6 C6 H6 125.0 . . ?
C5 C6 N6 110.0(2) . . ?
C5 C6 H6 125.0 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C152 C153 H153 119.5 . . ?
C154 C153 C152 121.0(2) . . ?
C154 C153 H153 119.5 . . ?
C86 C87 H87 119.3 . . ?
C88 C87 C86 121.4(2) . . ?
C88 C87 H87 119.3 . . ?
C139 C144 C148 121.5(2) . . ?
C143 C144 C139 118.0(2) . . ?
C143 C144 C148 120.5(2) . . ?
C7 C8 C13 120.8(2) . . ?
C9 C8 C7 118.1(2) . . ?
C9 C8 C13 121.1(2) . . ?
C61 C62 C63 117.6(2) . . ?
C61 C62 C67 120.6(2) . . ?
C63 C62 C67 121.8(2) . . ?
C97 C102 C106 122.4(2) . . ?
C101 C102 C97 117.9(2) . . ?
C101 C102 C106 119.7(2) . . ?
C74 C79 H79 107.8 . . ?
C74 C79 C80 112.2(2) . . ?
C74 C79 C81 111.0(2) . . ?
C80 C79 H79 107.8 . . ?
C81 C79 H79 107.8 . . ?
C81 C79 C80 110.0(2) . . ?
C61 C66 C70 121.9(2) . . ?
C65 C66 C61 117.9(2) . . ?
C65 C66 C70 120.1(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C155 C154 C153 119.9(2) . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
N2 C1 C2 103.70(18) . . ?
N2 C1 H1A 111.0 . . ?
N2 C1 H1B 111.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
N4 C4 H4 125.2 . . ?
C3 C4 N4 109.6(2) . . ?
C3 C4 H4 125.2 . . ?
N15 C111 H111 125.1 . . ?
C112 C111 N15 109.8(2) . . ?
C112 C111 H111 125.1 . . ?
C43 C48 C52 122.1(2) . . ?
C47 C48 C43 118.2(2) . . ?
C47 C48 C52 119.6(2) . . ?
C116 C115 N16 119.3(2) . . ?
C120 C115 N16 119.1(2) . . ?
C120 C115 C116 121.5(2) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.5(3) . . ?
C64 C63 H63 119.2 . . ?
C90 C89 H89 119.1 . . ?
C88 C89 C90 121.8(2) . . ?
C88 C89 H89 119.1 . . ?
C44 C49 H49 107.9 . . ?
C44 C49 C50 113.0(2) . . ?
C44 C49 C51 110.4(2) . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C51 C49 C50 109.5(2) . . ?
C86 C91 H91 108.4 . . ?
C86 C91 C93 109.7(2) . . ?
C86 C91 C92 113.0(2) . . ?
C93 C91 H91 108.4 . . ?
C92 C91 H91 108.4 . . ?
C92 C91 C93 108.9(2) . . ?
C87 C88 C89 119.5(2) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
N7 C55 H55A 111.0 . . ?
N7 C55 H55B 111.0 . . ?
N7 C55 C56 103.58(18) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 C37 116.5(14) . . ?
C31 C32 C37A 123.4(5) . . ?
C33 C32 C37 125.3(14) . . ?
C33 C32 C37A 118.3(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
N8 C56 C55 104.05(18) . . ?
N8 C56 H56A 110.9 . . ?
N8 C56 H56B 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 109.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C132 C136 H136 108.0 . . ?
C132 C136 C137 112.8(2) . . ?
C132 C136 C138 109.41(19) . . ?
C137 C136 H136 108.0 . . ?
C137 C136 C138 110.4(2) . . ?
C138 C136 H136 108.0 . . ?
C78 C82 H82 107.7 . . ?
C78 C82 C83 113.2(2) . . ?
C78 C82 C84 109.3(2) . . ?
C83 C82 H82 107.7 . . ?
C83 C82 C84 110.9(2) . . ?
C84 C82 H82 107.7 . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
N5 C5 H5 125.3 . . ?
C6 C5 N5 109.5(2) . . ?
C6 C5 H5 125.3 . . ?
C102 C106 H106 108.0 . . ?
C102 C106 C108 111.6(2) . . ?
C107 C106 C102 111.9(2) . . ?
C107 C106 H106 108.0 . . ?
C107 C106 C108 109.2(2) . . ?
C108 C106 H106 108.0 . . ?
C119 C118 H118 119.7 . . ?
C117 C118 H118 119.7 . . ?
C117 C118 C119 120.6(3) . . ?
C152 C157 H157 108.3 . . ?
C152 C157 C158 108.9(2) . . ?
C159 C157 C152 113.3(2) . . ?
C159 C157 H157 108.3 . . ?
C159 C157 C158 109.8(2) . . ?
C158 C157 H157 108.3 . . ?
C139 C140 C145 122.4(2) . . ?
C141 C140 C139 117.6(3) . . ?
C141 C140 C145 120.0(2) . . ?
C90 C94 H94 107.3 . . ?
C90 C94 C96 109.4(2) . . ?
C90 C94 C95 113.8(2) . . ?
C96 C94 H94 107.3 . . ?
C95 C94 H94 107.3 . . ?
C95 C94 C96 111.4(2) . . ?
C143 C142 H142 120.0 . . ?
C141 C142 H142 120.0 . . ?
C141 C142 C143 120.0(2) . . ?
N16 C112 H112 125.1 . . ?
C111 C112 N16 109.7(2) . . ?
C111 C112 H112 125.1 . . ?
C20 C25 H25 107.1 . . ?
C20 C25 C26 113.6(2) . . ?
C20 C25 C27 110.5(2) . . ?
C26 C25 H25 107.1 . . ?
C26 C25 C27 110.9(2) . . ?
C27 C25 H25 107.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C97 C98 C103 121.6(3) . . ?
C99 C98 C97 118.3(2) . . ?
C99 C98 C103 120.0(2) . . ?
N3 C3 H3 124.8 . . ?
C4 C3 N3 110.3(2) . . ?
C4 C3 H3 124.8 . . ?
C144 C143 H143 119.5 . . ?
C142 C143 C144 121.0(3) . . ?
C142 C143 H143 119.5 . . ?
C140 C141 H141 119.3 . . ?
C142 C141 C140 121.4(3) . . ?
C142 C141 H141 119.3 . . ?
N11 C60 H60 125.0 . . ?
C59 C60 N11 110.0(2) . . ?
C59 C60 H60 125.0 . . ?
C128 C133 H133 108.3 . . ?
C128 C133 C135 112.9(2) . . ?
C128 C133 C134 110.6(2) . . ?
C135 C133 H133 108.3 . . ?
C135 C133 C134 108.3(2) . . ?
C134 C133 H133 108.3 . . ?
C102 C101 H101 119.3 . . ?
C100 C101 C102 121.3(2) . . ?
C100 C101 H101 119.3 . . ?
C31 C36 C40 121.6(2) . . ?
C35 C36 C31 117.4(3) . . ?
C35 C36 C40 121.0(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C160 C162 H16D 109.5 . . ?
C160 C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C115 C116 C121 121.7(2) . . ?
C117 C116 C115 117.7(2) . . ?
C117 C116 C121 120.6(2) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 C66 120.8(2) . . ?
C64 C65 H65 119.6 . . ?
N14 C109 H10A 110.8 . . ?
N14 C109 H10B 110.8 . . ?
N14 C109 C110 104.86(19) . . ?
H10A C109 H10B 108.9 . . ?
C110 C109 H10A 110.8 . . ?
C110 C109 H10B 110.8 . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 120.9(2) . . ?
C100 C99 H99 119.5 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.3(2) . . ?
C77 C76 H76 119.9 . . ?
C24 C28 H28 108.1 . . ?
C24 C28 C29 109.9(2) . . ?
C24 C28 C30 112.4(2) . . ?
C29 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C30 C28 C29 110.2(3) . . ?
C63 C64 C65 120.2(2) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C62 C67 H67 107.8 . . ?
C69 C67 C62 109.9(2) . . ?
C69 C67 H67 107.8 . . ?
C68 C67 C62 113.6(2) . . ?
C68 C67 H67 107.8 . . ?
C68 C67 C69 109.8(2) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 C36 121.8(3) . . ?
C34 C35 H35 119.1 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C78 C77 H77 119.5 . . ?
C76 C77 C78 121.0(2) . . ?
C76 C77 H77 119.5 . . ?
C66 C70 H70 107.4 . . ?
C66 C70 C72 112.3(2) . . ?
C71 C70 C66 112.8(2) . . ?
C71 C70 H70 107.4 . . ?
C71 C70 C72 109.3(2) . . ?
C72 C70 H70 107.4 . . ?
C12 C16 H16 108.1 . . ?
C12 C16 C17 112.8(2) . . ?
C12 C16 C18 110.3(2) . . ?
C17 C16 H16 108.1 . . ?
C17 C16 C18 109.3(2) . . ?
C18 C16 H16 108.1 . . ?
C136 C137 H13A 109.5 . . ?
C136 C137 H13B 109.5 . . ?
C136 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C144 C148 H148 107.5 . . ?
C149 C148 C144 112.0(2) . . ?
C149 C148 H148 107.5 . . ?
C150 C148 C144 111.9(2) . . ?
C150 C148 H148 107.5 . . ?
C150 C148 C149 110.0(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C101 C100 H100 119.8 . . ?
C99 C100 C101 120.4(3) . . ?
C99 C100 H100 119.8 . . ?
C115 C120 C124 121.8(2) . . ?
C119 C120 C115 118.2(2) . . ?
C119 C120 C124 120.1(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.1(2) . . ?
C46 C47 H47 119.5 . . ?
N12 C59 H59 124.9 . . ?
C60 C59 N12 110.3(2) . . ?
C60 C59 H59 124.9 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N7 B6 N9 128.8(2) . . ?
N7 B6 N10 126.7(2) . . ?
N10 B6 N9 104.37(19) . . ?
N5 B2 N6 104.44(19) . . ?
N2 B2 N6 127.2(2) . . ?
N2 B2 N5 128.3(2) . . ?
C48 C52 H52 107.9 . . ?
C48 C52 C53 113.3(2) . . ?
C48 C52 C54 109.3(2) . . ?
C53 C52 H52 107.9 . . ?
C53 C52 C54 110.3(3) . . ?
C54 C52 H52 107.9 . . ?
C36 C40 H40 107.1 . . ?
C36 C40 C42 114.5(2) . . ?
C36 C40 C41 111.1(2) . . ?
C42 C40 H40 107.1 . . ?
C42 C40 C41 109.5(2) . . ?
C41 C40 H40 107.1 . . ?
O3 B7 N14 124.2(2) . . ?
O3 B7 N13 126.4(2) . . ?
N14 B7 N13 109.40(19) . . ?
N13 C110 C109 104.4(2) . . ?
N13 C110 H11A 110.9 . . ?
N13 C110 H11B 110.9 . . ?
C109 C110 H11A 110.9 . . ?
C109 C110 H11B 110.9 . . ?
H11A C110 H11B 108.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C118 C119 C120 120.9(3) . . ?
C118 C119 H119 119.6 . . ?
C120 C119 H119 119.6 . . ?
N14 B8 N17 128.8(2) . . ?
N14 B8 N18 127.2(2) . . ?
N17 B8 N18 103.95(19) . . ?
C8 C13 H13 107.3 . . ?
C8 C13 C15 110.3(2) . . ?
C8 C13 C14 113.2(2) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 111.1(3) . . ?
C14 C13 H13 107.3 . . ?
O2 B4 N7 123.2(2) . . ?
O2 B4 N8 127.7(2) . . ?
N7 B4 N8 109.1(2) . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C106 C107 H10C 109.5 . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10C C107 H10D 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C116 C121 H121 107.5 . . ?
C116 C121 C123 112.4(2) . . ?
C116 C121 C122 111.0(3) . . ?
C123 C121 H121 107.5 . . ?
C122 C121 H121 107.5 . . ?
C122 C121 C123 110.6(3) . . ?
C118 C117 C116 121.1(3) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
O1 B1 N2 124.0(2) . . ?
O1 B1 N1 126.9(2) . . ?
N2 B1 N1 109.13(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C136 C138 H13D 109.5 . . ?
C136 C138 H13E 109.5 . . ?
C136 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C140 C145 H145 107.8 . . ?
C140 C145 C146 113.5(2) . . ?
C140 C145 C147 109.8(3) . . ?
C146 C145 H145 107.8 . . ?
C146 C145 C147 110.0(3) . . ?
C147 C145 H145 107.8 . . ?
C157 C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
C157 C159 H15F 109.5 . . ?
H15D C159 H15E 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C133 C135 H13G 109.5 . . ?
C133 C135 H13H 109.5 . . ?
C133 C135 H13I 109.5 . . ?
H13G C135 H13H 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C32 C37 H37 107.9 . . ?
C32 C37 C38 119(2) . . ?
C38 C37 H37 107.9 . . ?
C39 C37 C32 115.4(19) . . ?
C39 C37 H37 107.9 . . ?
C39 C37 C38 99(2) . . ?
N13 B9 N15 129.6(2) . . ?
N13 B9 N16 126.8(2) . . ?
N16 B9 N15 103.40(19) . . ?
C98 C103 H103 107.9 . . ?
C98 C103 C105 111.9(3) . . ?
C104 C103 C98 111.7(3) . . ?
C104 C103 H103 107.9 . . ?
C104 C103 C105 109.4(3) . . ?
C105 C103 H103 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 B3 N3 103.23(19) . . ?
N1 B3 N4 126.0(2) . . ?
N1 B3 N3 130.6(2) . . ?
C148 C149 H14D 109.5 . . ?
C148 C149 H14E 109.5 . . ?
C148 C149 H14F 109.5 . . ?
H14D C149 H14E 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N8 B5 N11 129.7(2) . . ?
N8 B5 N12 126.2(2) . . ?
N12 B5 N11 103.83(19) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C106 C108 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C148 C150 H15J 109.5 . . ?
C148 C150 H15K 109.5 . . ?
C148 C150 H15L 109.5 . . ?
H15J C150 H15K 109.5 . . ?
H15J C150 H15L 109.5 . . ?
H15K C150 H15L 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C145 C146 H14G 109.5 . . ?
C145 C146 H14H 109.5 . . ?
C145 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C120 C124 H124 107.9 . . ?
C125 C124 C120 113.7(3) . . ?
C125 C124 H124 107.9 . . ?
C126 C124 C120 109.5(3) . . ?
C126 C124 H124 107.9 . . ?
C126 C124 C125 109.6(3) . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10I C104 H10J 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C145 C147 H14J 109.5 . . ?
C145 C147 H14K 109.5 . . ?
C145 C147 H14L 109.5 . . ?
H14J C147 H14K 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C103 C105 H10L 109.5 . . ?
C103 C105 H10M 109.5 . . ?
C103 C105 H10N 109.5 . . ?
H10L C105 H10M 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C37A H37A 108.3 . . ?
C32 C37A C38A 108.0(7) . . ?
C39A C37A C32 110.3(7) . . ?
C39A C37A H37A 108.3 . . ?
C39A C37A C38A 113.4(9) . . ?
C38A C37A H37A 108.3 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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
Sn3 O3 B7 N14 -112.0(2) . . . . ?
Sn3 O3 B7 N13 69.8(3) . . . . ?
Sn1 O1 B1 N2 -123.3(2) . . . . ?
Sn1 O1 B1 N1 58.8(3) . . . . ?
Sn2 O2 B4 N7 127.8(2) . . . . ?
Sn2 O2 B4 N8 -55.1(3) . . . . ?
N9 C73 C74 C75 178.9(2) . . . . ?
N9 C73 C74 C79 -0.8(3) . . . . ?
N9 C73 C78 C82 -4.7(3) . . . . ?
N9 C73 C78 C77 179.5(2) . . . . ?
N6 C31 C32 C33 -179.0(2) . . . . ?
N6 C31 C32 C37 2.8(12) . . . . ?
N6 C31 C32 C37A -1.8(6) . . . . ?
N6 C31 C36 C35 179.1(2) . . . . ?
N6 C31 C36 C40 -0.4(3) . . . . ?
N6 C6 C5 N5 -0.8(3) . . . . ?
N5 C43 C44 C49 -0.6(3) . . . . ?
N5 C43 C44 C45 179.9(2) . . . . ?
N5 C43 C48 C47 -178.5(2) . . . . ?
N5 C43 C48 C52 5.8(4) . . . . ?
N7 C55 C56 N8 -34.0(2) . . . . ?
N10 C57 C58 N9 -0.5(3) . . . . ?
N10 C61 C62 C63 176.3(2) . . . . ?
N10 C61 C62 C67 -3.4(3) . . . . ?
N10 C61 C66 C65 -177.2(2) . . . . ?
N10 C61 C66 C70 0.4(3) . . . . ?
N15 C111 C112 N16 -0.8(3) . . . . ?
N11 C85 C90 C89 -176.8(2) . . . . ?
N11 C85 C90 C94 -1.2(3) . . . . ?
N11 C60 C59 N12 -0.2(3) . . . . ?
N14 C109 C110 N13 29.7(3) . . . . ?
N17 C151 C156 C155 -180.0(2) . . . . ?
N17 C151 C156 C160 -1.1(3) . . . . ?
N17 C151 C152 C153 -179.0(2) . . . . ?
N17 C151 C152 C157 5.2(3) . . . . ?
N4 C19 C20 C21 -175.6(2) . . . . ?
N4 C19 C20 C25 5.1(3) . . . . ?
N4 C19 C24 C23 174.9(2) . . . . ?
N4 C19 C24 C28 -7.9(3) . . . . ?
N4 C4 C3 N3 -0.4(3) . . . . ?
N18 C114 C113 N17 -0.7(3) . . . . ?
N18 C139 C144 C143 -172.2(2) . . . . ?
N18 C139 C144 C148 7.4(3) . . . . ?
N18 C139 C140 C141 173.8(2) . . . . ?
N18 C139 C140 C145 -7.2(4) . . . . ?
N1 C2 C1 N2 33.7(2) . . . . ?
N3 C7 C8 C9 176.8(2) . . . . ?
N3 C7 C8 C13 -1.1(3) . . . . ?
N12 C97 C102 C106 3.7(3) . . . . ?
N12 C97 C102 C101 -177.9(2) . . . . ?
N12 C97 C98 C99 177.5(2) . . . . ?
N12 C97 C98 C103 -6.1(4) . . . . ?
N16 C115 C116 C121 -0.6(4) . . . . ?
N16 C115 C116 C117 178.8(2) . . . . ?
N16 C115 C120 C119 -178.5(2) . . . . ?
N16 C115 C120 C124 -0.7(4) . . . . ?
C43 N5 C5 C6 166.6(2) . . . . ?
C43 N5 B2 N6 -164.5(2) . . . . ?
C43 N5 B2 N2 14.9(4) . . . . ?
C43 C44 C49 C50 136.5(2) . . . . ?
C43 C44 C49 C51 -100.6(3) . . . . ?
C43 C44 C45 C46 -1.3(4) . . . . ?
C43 C48 C47 C46 -1.7(4) . . . . ?
C43 C48 C52 C53 -135.6(3) . . . . ?
C43 C48 C52 C54 101.0(3) . . . . ?
C86 C85 C90 C89 -0.7(3) . . . . ?
C86 C85 C90 C94 175.0(2) . . . . ?
C86 C87 C88 C89 -0.6(4) . . . . ?
C73 N9 C58 C57 -166.3(2) . . . . ?
C73 N9 B6 N7 -12.4(4) . . . . ?
C73 N9 B6 N10 165.1(2) . . . . ?
C73 C74 C75 C76 1.6(4) . . . . ?
C73 C74 C79 C80 -127.1(2) . . . . ?
C73 C74 C79 C81 109.4(3) . . . . ?
C73 C78 C82 C83 136.4(2) . . . . ?
C73 C78 C82 C84 -99.4(3) . . . . ?
C73 C78 C77 C76 1.7(4) . . . . ?
C128 C129 C130 C131 0.8(4) . . . . ?
C132 C131 C130 C129 0.5(4) . . . . ?
C85 N11 C60 C59 -176.5(2) . . . . ?
C85 N11 B5 N8 1.6(4) . . . . ?
C85 N11 B5 N12 176.0(2) . . . . ?
C85 C86 C87 C88 0.3(4) . . . . ?
C85 C86 C91 C93 101.5(3) . . . . ?
C85 C86 C91 C92 -136.8(2) . . . . ?
C85 C90 C89 C88 0.4(4) . . . . ?
C85 C90 C94 C96 -82.2(3) . . . . ?
C85 C90 C94 C95 152.5(2) . . . . ?
C151 N17 C113 C114 163.8(2) . . . . ?
C151 N17 B8 N14 15.1(4) . . . . ?
C151 N17 B8 N18 -162.6(2) . . . . ?
C151 C156 C155 C154 -0.8(3) . . . . ?
C151 C156 C160 C161 -95.0(3) . . . . ?
C151 C156 C160 C162 142.4(2) . . . . ?
C151 C152 C153 C154 -1.3(4) . . . . ?
C151 C152 C157 C159 -137.3(3) . . . . ?
C151 C152 C157 C158 100.3(3) . . . . ?
C127 N15 C111 C112 -166.3(2) . . . . ?
C127 N15 B9 N13 -22.1(4) . . . . ?
C127 N15 B9 N16 162.8(2) . . . . ?
C127 C128 C129 C130 -1.2(4) . . . . ?
C127 C128 C133 C135 152.2(2) . . . . ?
C127 C128 C133 C134 -86.2(3) . . . . ?
C127 C132 C131 C130 -1.2(4) . . . . ?
C127 C132 C136 C137 -124.6(2) . . . . ?
C127 C132 C136 C138 112.1(2) . . . . ?
C129 C128 C127 N15 -173.5(2) . . . . ?
C129 C128 C127 C132 0.5(3) . . . . ?
C129 C128 C133 C135 -31.5(3) . . . . ?
C129 C128 C133 C134 90.1(3) . . . . ?
C156 C151 C152 C153 1.1(3) . . . . ?
C156 C151 C152 C157 -174.6(2) . . . . ?
C156 C155 C154 C153 0.6(4) . . . . ?
C19 N4 C4 C3 178.3(2) . . . . ?
C19 N4 B3 N1 6.3(4) . . . . ?
C19 N4 B3 N3 -177.5(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C19 C20 C25 C26 145.1(2) . . . . ?
C19 C20 C25 C27 -89.5(3) . . . . ?
C19 C24 C23 C22 1.3(4) . . . . ?
C19 C24 C28 C29 -109.2(3) . . . . ?
C19 C24 C28 C30 127.7(3) . . . . ?
C44 C43 C48 C47 2.5(4) . . . . ?
C44 C43 C48 C52 -173.3(2) . . . . ?
C44 C45 C46 C47 2.1(4) . . . . ?
C74 C73 C78 C82 174.4(2) . . . . ?
C74 C73 C78 C77 -1.4(4) . . . . ?
C74 C75 C76 C77 -1.3(4) . . . . ?
C20 C19 C24 C23 -2.6(3) . . . . ?
C20 C19 C24 C28 174.6(2) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C114 N18 C139 C144 -100.1(3) . . . . ?
C114 N18 C139 C140 83.1(3) . . . . ?
C114 N18 B8 N14 -177.0(2) . . . . ?
C114 N18 B8 N17 0.6(3) . . . . ?
C21 C20 C25 C26 -34.3(3) . . . . ?
C21 C20 C25 C27 91.2(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C139 N18 C114 C113 -178.3(2) . . . . ?
C139 N18 B8 N14 1.1(4) . . . . ?
C139 N18 B8 N17 178.8(2) . . . . ?
C139 C144 C143 C142 -2.3(4) . . . . ?
C139 C144 C148 C149 138.1(3) . . . . ?
C139 C144 C148 C150 -97.8(3) . . . . ?
C139 C140 C141 C142 -0.9(4) . . . . ?
C139 C140 C145 C146 129.7(3) . . . . ?
C139 C140 C145 C147 -106.7(3) . . . . ?
C78 C73 C74 C75 -0.2(3) . . . . ?
C78 C73 C74 C79 -179.9(2) . . . . ?
C12 C7 C8 C9 2.8(4) . . . . ?
C12 C7 C8 C13 -175.0(2) . . . . ?
C57 N10 C61 C62 105.7(3) . . . . ?
C57 N10 C61 C66 -77.8(3) . . . . ?
C57 N10 B6 N9 -0.3(3) . . . . ?
C57 N10 B6 N7 177.3(2) . . . . ?
C2 N1 B1 O1 -163.8(2) . . . . ?
C2 N1 B1 N2 18.0(2) . . . . ?
C2 N1 B3 N4 -7.9(4) . . . . ?
C2 N1 B3 N3 176.9(2) . . . . ?
C131 C132 C127 N15 174.6(2) . . . . ?
C131 C132 C127 C128 0.7(3) . . . . ?
C131 C132 C136 C137 60.4(3) . . . . ?
C131 C132 C136 C138 -62.9(3) . . . . ?
C58 N9 C73 C74 -78.8(3) . . . . ?
C58 N9 C73 C78 100.3(3) . . . . ?
C58 N9 B6 N7 -177.5(2) . . . . ?
C58 N9 B6 N10 0.0(2) . . . . ?
C97 N12 C59 C60 171.6(2) . . . . ?
C97 N12 B5 N11 -170.1(2) . . . . ?
C97 N12 B5 N8 4.6(4) . . . . ?
C97 C102 C106 C107 -133.3(2) . . . . ?
C97 C102 C106 C108 104.0(3) . . . . ?
C97 C102 C101 C100 0.7(4) . . . . ?
C97 C98 C99 C100 0.0(4) . . . . ?
C97 C98 C103 C104 106.4(3) . . . . ?
C97 C98 C103 C105 -130.6(3) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
C24 C19 C20 C25 -177.4(2) . . . . ?
C31 N6 C6 C5 -177.0(2) . . . . ?
C31 N6 B2 N5 176.8(2) . . . . ?
C31 N6 B2 N2 -2.5(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C31 C32 C37 C38 149(2) . . . . ?
C31 C32 C37 C39 -95(2) . . . . ?
C31 C32 C37A C39A -123.1(7) . . . . ?
C31 C32 C37A C38A 112.4(8) . . . . ?
C31 C36 C35 C34 0.3(4) . . . . ?
C31 C36 C40 C42 148.6(2) . . . . ?
C31 C36 C40 C41 -86.7(3) . . . . ?
C155 C156 C160 C161 83.8(3) . . . . ?
C155 C156 C160 C162 -38.8(3) . . . . ?
C113 N17 C151 C156 83.6(3) . . . . ?
C113 N17 C151 C152 -96.2(3) . . . . ?
C113 N17 B8 N14 176.6(2) . . . . ?
C113 N17 B8 N18 -1.1(2) . . . . ?
C90 C89 C88 C87 0.3(4) . . . . ?
C61 N10 C57 C58 168.8(2) . . . . ?
C61 N10 B6 N9 -167.2(2) . . . . ?
C61 N10 B6 N7 10.4(4) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C61 C62 C67 C69 -86.7(3) . . . . ?
C61 C62 C67 C68 149.9(2) . . . . ?
C61 C66 C65 C64 0.6(4) . . . . ?
C61 C66 C70 C71 -121.7(3) . . . . ?
C61 C66 C70 C72 114.2(3) . . . . ?
C7 N3 C3 C4 178.3(2) . . . . ?
C7 N3 B3 N4 -177.6(2) . . . . ?
C7 N3 B3 N1 -1.5(4) . . . . ?
C7 C12 C11 C10 -0.6(4) . . . . ?
C7 C12 C16 C17 133.6(3) . . . . ?
C7 C12 C16 C18 -103.9(3) . . . . ?
C7 C8 C9 C10 -2.1(4) . . . . ?
C7 C8 C13 C15 78.6(3) . . . . ?
C7 C8 C13 C14 -156.3(3) . . . . ?
C152 C151 C156 C155 -0.1(3) . . . . ?
C152 C151 C156 C160 178.7(2) . . . . ?
C152 C153 C154 C155 0.5(4) . . . . ?
C75 C74 C79 C80 53.2(3) . . . . ?
C75 C74 C79 C81 -70.3(3) . . . . ?
C75 C76 C77 C78 -0.4(4) . . . . ?
C160 C156 C155 C154 -179.6(2) . . . . ?
C6 N6 C31 C32 -86.7(3) . . . . ?
C6 N6 C31 C36 93.3(3) . . . . ?
C6 N6 B2 N5 -1.2(3) . . . . ?
C6 N6 B2 N2 179.5(2) . . . . ?
C11 C12 C7 N3 -175.4(2) . . . . ?
C11 C12 C7 C8 -1.5(4) . . . . ?
C11 C12 C16 C17 -49.5(3) . . . . ?
C11 C12 C16 C18 73.0(3) . . . . ?
C11 C10 C9 C8 0.0(4) . . . . ?
C153 C152 C157 C159 47.0(3) . . . . ?
C153 C152 C157 C158 -75.4(3) . . . . ?
C87 C86 C85 N11 176.5(2) . . . . ?
C87 C86 C85 C90 0.4(3) . . . . ?
C87 C86 C91 C93 -73.7(3) . . . . ?
C87 C86 C91 C92 48.1(3) . . . . ?
C144 C139 C140 C141 -3.0(4) . . . . ?
C144 C139 C140 C145 176.1(2) . . . . ?
C62 C61 C66 C65 -0.7(3) . . . . ?
C62 C61 C66 C70 176.9(2) . . . . ?
C62 C63 C64 C65 -1.1(4) . . . . ?
C102 C97 C98 C99 -0.5(4) . . . . ?
C102 C97 C98 C103 175.8(2) . . . . ?
C102 C101 C100 C99 -1.3(4) . . . . ?
C79 C74 C75 C76 -178.7(2) . . . . ?
C66 C61 C62 C63 -0.1(3) . . . . ?
C66 C61 C62 C67 -179.8(2) . . . . ?
C66 C65 C64 C63 0.3(4) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C9 C8 C13 C15 -99.2(3) . . . . ?
C9 C8 C13 C14 25.9(4) . . . . ?
C1 N2 B2 N6 18.7(4) . . . . ?
C1 N2 B2 N5 -160.5(2) . . . . ?
C1 N2 B1 O1 -174.9(2) . . . . ?
C1 N2 B1 N1 3.4(2) . . . . ?
C4 N4 C19 C20 98.7(3) . . . . ?
C4 N4 C19 C24 -78.9(3) . . . . ?
C4 N4 B3 N1 -175.7(2) . . . . ?
C4 N4 B3 N3 0.5(3) . . . . ?
C111 N15 C127 C128 84.5(3) . . . . ?
C111 N15 C127 C132 -89.5(3) . . . . ?
C111 N15 B9 N13 171.5(3) . . . . ?
C111 N15 B9 N16 -3.5(3) . . . . ?
C48 C43 C44 C49 178.5(2) . . . . ?
C48 C43 C44 C45 -1.1(3) . . . . ?
C115 N16 C112 C111 176.2(2) . . . . ?
C115 N16 B9 N15 -174.3(2) . . . . ?
C115 N16 B9 N13 10.5(4) . . . . ?
C115 C116 C121 C123 136.1(3) . . . . ?
C115 C116 C121 C122 -99.5(3) . . . . ?
C115 C116 C117 C118 -0.6(4) . . . . ?
C115 C120 C119 C118 -0.1(4) . . . . ?
C115 C120 C124 C125 -143.9(3) . . . . ?
C115 C120 C124 C126 93.1(3) . . . . ?
C63 C62 C67 C69 93.6(3) . . . . ?
C63 C62 C67 C68 -29.8(3) . . . . ?
C89 C90 C94 C96 93.4(3) . . . . ?
C89 C90 C94 C95 -31.9(3) . . . . ?
C49 C44 C45 C46 179.2(2) . . . . ?
C91 C86 C85 N11 1.3(3) . . . . ?
C91 C86 C85 C90 -174.8(2) . . . . ?
C91 C86 C87 C88 175.7(2) . . . . ?
C55 N7 B6 N9 162.3(2) . . . . ?
C55 N7 B6 N10 -14.7(4) . . . . ?
C55 N7 B4 O2 171.3(2) . . . . ?
C55 N7 B4 N8 -6.2(3) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
C32 C31 C36 C40 179.6(2) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C45 C44 C49 C50 -44.0(3) . . . . ?
C45 C44 C49 C51 79.0(3) . . . . ?
C45 C46 C47 C48 -0.6(4) . . . . ?
C56 N8 B4 O2 167.2(2) . . . . ?
C56 N8 B4 N7 -15.4(2) . . . . ?
C56 N8 B5 N11 174.7(2) . . . . ?
C56 N8 B5 N12 1.4(4) . . . . ?
C136 C132 C127 N15 -0.5(3) . . . . ?
C136 C132 C127 C128 -174.3(2) . . . . ?
C136 C132 C131 C130 174.0(2) . . . . ?
C82 C78 C77 C76 -174.2(2) . . . . ?
C5 N5 C43 C44 78.9(3) . . . . ?
C5 N5 C43 C48 -100.2(3) . . . . ?
C5 N5 B2 N6 0.7(3) . . . . ?
C5 N5 B2 N2 -179.9(2) . . . . ?
C106 C102 C101 C100 179.2(2) . . . . ?
C157 C152 C153 C154 174.6(2) . . . . ?
C140 C139 C144 C143 4.5(4) . . . . ?
C140 C139 C144 C148 -175.9(2) . . . . ?
C94 C90 C89 C88 -175.3(2) . . . . ?
C112 N16 C115 C116 81.8(3) . . . . ?
C112 N16 C115 C120 -100.1(3) . . . . ?
C112 N16 B9 N15 3.1(3) . . . . ?
C112 N16 B9 N13 -172.1(2) . . . . ?
C25 C20 C21 C22 179.5(2) . . . . ?
C23 C24 C28 C29 68.0(3) . . . . ?
C23 C24 C28 C30 -55.1(3) . . . . ?
C98 C97 C102 C106 -178.3(2) . . . . ?
C98 C97 C102 C101 0.2(3) . . . . ?
C98 C99 C100 C101 0.9(4) . . . . ?
C3 N3 C7 C12 64.2(3) . . . . ?
C3 N3 C7 C8 -109.9(3) . . . . ?
C3 N3 B3 N4 -0.8(2) . . . . ?
C3 N3 B3 N1 175.3(2) . . . . ?
C143 C144 C148 C149 -42.3(3) . . . . ?
C143 C144 C148 C150 81.8(3) . . . . ?
C143 C142 C141 C140 3.1(4) . . . . ?
C141 C140 C145 C146 -51.3(4) . . . . ?
C141 C140 C145 C147 72.3(3) . . . . ?
C141 C142 C143 C144 -1.4(4) . . . . ?
C60 N11 C85 C86 -64.5(3) . . . . ?
C60 N11 C85 C90 111.7(2) . . . . ?
C60 N11 B5 N8 -172.9(2) . . . . ?
C60 N11 B5 N12 1.5(2) . . . . ?
C133 C128 C127 N15 2.9(3) . . . . ?
C133 C128 C127 C132 176.8(2) . . . . ?
C133 C128 C129 C130 -177.7(2) . . . . ?
C101 C102 C106 C107 48.3(3) . . . . ?
C101 C102 C106 C108 -74.4(3) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
C36 C31 C32 C37 -177.3(12) . . . . ?
C36 C31 C32 C37A 178.2(5) . . . . ?
C36 C35 C34 C33 0.2(4) . . . . ?
C116 C115 C120 C119 -0.4(4) . . . . ?
C116 C115 C120 C124 177.4(3) . . . . ?
C65 C66 C70 C71 55.8(3) . . . . ?
C65 C66 C70 C72 -68.3(3) . . . . ?
C109 N14 B7 O3 -177.8(2) . . . . ?
C109 N14 B7 N13 0.6(3) . . . . ?
C109 N14 B8 N17 -153.2(2) . . . . ?
C109 N14 B8 N18 23.8(4) . . . . ?
C99 C98 C103 C104 -77.3(4) . . . . ?
C99 C98 C103 C105 45.7(4) . . . . ?
C28 C24 C23 C22 -176.0(2) . . . . ?
C33 C32 C37 C38 -29(3) . . . . ?
C33 C32 C37 C39 87(2) . . . . ?
C33 C32 C37A C39A 54.1(9) . . . . ?
C33 C32 C37A C38A -70.4(9) . . . . ?
C67 C62 C63 C64 -179.3(2) . . . . ?
C35 C36 C40 C42 -30.8(4) . . . . ?
C35 C36 C40 C41 93.8(3) . . . . ?
C77 C78 C82 C83 -47.8(3) . . . . ?
C77 C78 C82 C84 76.4(3) . . . . ?
C70 C66 C65 C64 -177.0(2) . . . . ?
C16 C12 C7 N3 1.4(4) . . . . ?
C16 C12 C7 C8 175.3(2) . . . . ?
C16 C12 C11 C10 -177.6(3) . . . . ?
C148 C144 C143 C142 178.1(2) . . . . ?
C120 C115 C116 C121 -178.7(2) . . . . ?
C120 C115 C116 C117 0.7(4) . . . . ?
C47 C48 C52 C53 48.7(4) . . . . ?
C47 C48 C52 C54 -74.6(3) . . . . ?
C59 N12 C97 C102 93.0(3) . . . . ?
C59 N12 C97 C98 -85.0(3) . . . . ?
C59 N12 B5 N11 -1.6(3) . . . . ?
C59 N12 B5 N8 173.0(2) . . . . ?
B6 N9 C73 C74 117.7(3) . . . . ?
B6 N9 C73 C78 -63.2(3) . . . . ?
B6 N9 C58 C57 0.3(3) . . . . ?
B6 N7 C55 C56 -164.4(2) . . . . ?
B6 N7 B4 O2 2.0(4) . . . . ?
B6 N7 B4 N8 -175.5(2) . . . . ?
B6 N10 C57 C58 0.5(3) . . . . ?
B6 N10 C61 C62 -88.8(3) . . . . ?
B6 N10 C61 C66 87.7(3) . . . . ?
B2 N6 C31 C32 95.5(3) . . . . ?
B2 N6 C31 C36 -84.5(3) . . . . ?
B2 N6 C6 C5 1.3(3) . . . . ?
B2 N5 C43 C44 -117.6(3) . . . . ?
B2 N5 C43 C48 63.3(3) . . . . ?
B2 N5 C5 C6 0.1(3) . . . . ?
B2 N2 C1 C2 169.2(2) . . . . ?
B2 N2 B1 O1 -8.6(4) . . . . ?
B2 N2 B1 N1 169.7(2) . . . . ?
C52 C48 C47 C46 174.2(3) . . . . ?
C40 C36 C35 C34 179.8(3) . . . . ?
B7 N14 C109 C110 -18.9(3) . . . . ?
B7 N14 B8 N17 45.0(4) . . . . ?
B7 N14 B8 N18 -137.9(3) . . . . ?
B7 N13 C110 C109 -29.3(3) . . . . ?
B7 N13 B9 N15 -21.6(4) . . . . ?
B7 N13 B9 N16 152.4(3) . . . . ?
C110 N13 B7 O3 -163.5(2) . . . . ?
C110 N13 B7 N14 18.1(3) . . . . ?
C110 N13 B9 N15 174.0(2) . . . . ?
C110 N13 B9 N16 -12.0(4) . . . . ?
C119 C118 C117 C116 0.1(4) . . . . ?
C119 C120 C124 C125 33.8(4) . . . . ?
C119 C120 C124 C126 -89.2(4) . . . . ?
B8 N14 C109 C110 175.5(2) . . . . ?
B8 N14 B7 O3 -14.2(4) . . . . ?
B8 N14 B7 N13 164.2(2) . . . . ?
B8 N17 C151 C156 -117.1(3) . . . . ?
B8 N17 C151 C152 63.1(3) . . . . ?
B8 N17 C113 C114 1.1(3) . . . . ?
B8 N18 C114 C113 0.0(3) . . . . ?
B8 N18 C139 C144 82.0(3) . . . . ?
B8 N18 C139 C140 -94.8(3) . . . . ?
C13 C8 C9 C10 175.8(3) . . . . ?
B4 N7 C55 C56 24.8(2) . . . . ?
B4 N7 B6 N9 -29.6(4) . . . . ?
B4 N7 B6 N10 153.4(2) . . . . ?
B4 N8 C56 C55 30.3(2) . . . . ?
B4 N8 B5 N11 -4.2(4) . . . . ?
B4 N8 B5 N12 -177.4(2) . . . . ?
C121 C116 C117 C118 178.9(3) . . . . ?
C117 C118 C119 C120 0.3(4) . . . . ?
C117 C116 C121 C123 -43.3(4) . . . . ?
C117 C116 C121 C122 81.1(3) . . . . ?
B1 N2 C1 C2 -22.9(2) . . . . ?
B1 N2 B2 N6 -146.0(2) . . . . ?
B1 N2 B2 N5 34.8(4) . . . . ?
B1 N1 C2 C1 -31.6(2) . . . . ?
B1 N1 B3 N4 170.3(2) . . . . ?
B1 N1 B3 N3 -4.9(4) . . . . ?
C145 C140 C141 C142 -180.0(3) . . . . ?
C37 C32 C33 C34 177.5(13) . . . . ?
B9 N15 C127 C128 -81.1(3) . . . . ?
B9 N15 C127 C132 104.9(3) . . . . ?
B9 N15 C111 C112 2.8(3) . . . . ?
B9 N13 B7 O3 30.1(4) . . . . ?
B9 N13 B7 N14 -148.3(2) . . . . ?
B9 N13 C110 C109 138.8(2) . . . . ?
B9 N16 C115 C116 -101.1(3) . . . . ?
B9 N16 C115 C120 77.0(3) . . . . ?
B9 N16 C112 C111 -1.6(3) . . . . ?
C103 C98 C99 C100 -176.4(3) . . . . ?
B3 N4 C19 C20 -83.4(3) . . . . ?
B3 N4 C19 C24 99.0(3) . . . . ?
B3 N4 C4 C3 -0.1(3) . . . . ?
B3 N1 C2 C1 147.1(2) . . . . ?
B3 N1 B1 O1 17.8(4) . . . . ?
B3 N1 B1 N2 -160.4(2) . . . . ?
B3 N3 C7 C12 -119.2(3) . . . . ?
B3 N3 C7 C8 66.8(4) . . . . ?
B3 N3 C3 C4 0.8(3) . . . . ?
B5 N11 C85 C86 121.4(3) . . . . ?
B5 N11 C85 C90 -62.4(3) . . . . ?
B5 N11 C60 C59 -0.9(3) . . . . ?
B5 N8 C56 C55 -148.8(2) . . . . ?
B5 N8 B4 O2 -13.8(4) . . . . ?
B5 N8 B4 N7 163.6(2) . . . . ?
B5 N12 C97 C102 -99.4(3) . . . . ?
B5 N12 C97 C98 82.5(3) . . . . ?
B5 N12 C59 C60 1.2(3) . . . . ?
C124 C120 C119 C118 -177.9(3) . . . . ?
C37A C32 C33 C34 -177.9(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 2.777
_oxdiff_exptl_absorpt_empirical_full_min 0.402

# start Validation Reply Form
_vrf_PLAT910_cj1639              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 63 Note
RESPONSE: this is due to the collection geometry of the diffractomer used
for the experiment, and the very long a and c axes of the unit cell.
;
# end Validation Reply Form
