# Supplementary Information (SI) 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_bvw117
_database_code_depnum_ccdc_archive 'CCDC 2261150'
loop_
_audit_author_name
_audit_author_address
'Martina Crosta'
;Centre of Xray Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2023-05-06 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 B3 N3'
_chemical_formula_sum            'C21 H24 B3 N3'
_chemical_formula_weight         350.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.180(4)
_cell_length_b                   14.833(3)
_cell_length_c                   10.438(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.148(16)
_cell_angle_gamma                90
_cell_volume                     1967.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.01
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8927
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1070
_reflns_number_total             1734
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 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         0.183
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C5(H5), C10(H10), C6(H6), C12(H12), C11(H11)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_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
N1 N 0.58365(9) 0.49987(7) 0.37503(16) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.500000 0.64271(10) 0.250000 0.0156(5) Uani 1 2 d S T P . .
C9 C 0.500000 0.74057(14) 0.250000 0.0185(6) Uani 1 2 d S T P . .
C2 C 0.67198(12) 0.45060(9) 0.4996(2) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.67941(12) 0.43877(10) 0.6356(2) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.626545 0.462569 0.648329 0.025 Uiso 1 1 calc R U . . .
C4 C 0.83329(13) 0.36780(10) 0.5996(2) 0.0240(5) Uani 1 1 d . . . . .
H4 H 0.885398 0.342935 0.586224 0.029 Uiso 1 1 calc R U . . .
C3 C 0.74931(12) 0.41558(10) 0.4815(2) 0.0219(5) Uani 1 1 d . . . . .
H3 H 0.744770 0.424327 0.387900 0.026 Uiso 1 1 calc R U . . .
C1 C 0.67076(12) 0.64922(10) 0.5287(2) 0.0223(5) Uani 1 1 d . . . . .
H1A H 0.650913 0.651985 0.603542 0.033 Uiso 1 1 calc R U . . .
H1B H 0.677477 0.710536 0.500017 0.033 Uiso 1 1 calc R U . . .
H1C H 0.738167 0.617711 0.573696 0.033 Uiso 1 1 calc R U . . .
C5 C 0.84086(13) 0.35654(10) 0.7367(2) 0.0240(5) Uani 1 1 d . . . . .
H5 H 0.898589 0.324499 0.818234 0.029 Uiso 1 1 calc R U . . .
C8 C 0.500000 0.34367(14) 0.250000 0.0251(7) Uani 1 2 d S T P . .
H8A H 0.549218 0.321649 0.223993 0.038 Uiso 0.5 1 calc R U P A -1
H8B H 0.429057 0.321649 0.174258 0.038 Uiso 0.5 1 calc R U P A -1
H8C H 0.521726 0.321649 0.351748 0.038 Uiso 0.5 1 calc R U P A -1
C10 C 0.54020(12) 0.78686(11) 0.1783(2) 0.0246(5) Uani 1 1 d . . . . .
H10 H 0.568149 0.754698 0.129557 0.030 Uiso 1 1 calc R U . . .
C6 C 0.76410(13) 0.39207(10) 0.7548(2) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.769273 0.384523 0.849071 0.032 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.92695(16) 0.250000 0.0352(9) Uani 1 2 d S T P . .
H12 H 0.500000 0.990994 0.249999 0.042 Uiso 1 2 calc R U P . .
C11 C 0.53981(13) 0.88036(11) 0.1774(2) 0.0327(6) Uani 1 1 d . . . . .
H11 H 0.566762 0.912351 0.127141 0.039 Uiso 1 1 calc R U . . .
B2 B 0.500000 0.44914(16) 0.250000 0.0165(7) Uani 1 2 d S T P . .
B1 B 0.58398(14) 0.59714(11) 0.3829(3) 0.0173(5) 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
N1 C2 1.455(2) . ?
N1 B2 1.4386(18) . ?
N1 B1 1.445(2) . ?
N2 C9 1.452(3) . ?
N2 B1 1.439(2) 2_655 ?
N2 B1 1.439(2) . ?
C9 C10 1.380(2) 2_655 ?
C9 C10 1.380(2) . ?
C2 C7 1.372(3) . ?
C2 C3 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(2) . ?
C4 C5 1.381(3) . ?
C3 H3 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 B1 1.567(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 B2 1.564(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.385(2) . ?
C12 C11 1.385(2) 2_655 ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 N1 C2 118.24(13) . . ?
B2 N1 B1 123.20(14) . . ?
B1 N1 C2 118.56(12) . . ?
B1 N2 C9 118.01(9) 2_655 . ?
B1 N2 C9 118.01(9) . . ?
B1 N2 B1 123.98(18) 2_655 . ?
C10 C9 N2 119.84(11) . . ?
C10 C9 N2 119.84(11) 2_655 . ?
C10 C9 C10 120.3(2) 2_655 . ?
C7 C2 N1 120.22(15) . . ?
C7 C2 C3 119.73(16) . . ?
C3 C2 N1 120.05(17) . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C6 120.15(17) . . ?
C6 C7 H7 119.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.83(17) . . ?
C2 C3 C4 120.26(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B1 C1 H1A 109.5 . . ?
B1 C1 H1B 109.5 . . ?
B1 C1 H1C 109.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.76(17) . . ?
C6 C5 H5 120.1 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
B2 C8 H8A 109.5 . . ?
B2 C8 H8B 109.5 . . ?
B2 C8 H8C 109.5 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C11 C12 H12 119.9 2_655 . ?
C11 C12 H12 119.9 . . ?
C11 C12 C11 120.1(2) 2_655 . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
N1 B2 N1 116.92(19) 2_655 . ?
N1 B2 C8 121.54(10) 2_655 . ?
N1 B2 C8 121.54(10) . . ?
N1 B1 C1 121.47(15) . . ?
N2 B1 N1 116.14(15) . . ?
N2 B1 C1 122.38(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C7 C6 -179.69(13) . . . . ?
N1 C2 C3 C4 -179.43(13) . . . . ?
N2 C9 C10 C11 179.66(11) . . . . ?
C9 N2 B1 N1 -177.17(11) . . . . ?
C9 N2 B1 C1 3.2(2) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C2 N1 B2 N1 -177.00(15) . . . 2_655 ?
C2 N1 B2 C8 3.00(15) . . . . ?
C2 N1 B1 N2 174.18(13) . . . . ?
C2 N1 B1 C1 -6.2(3) . . . . ?
C2 C7 C6 C5 -0.6(2) . . . . ?
C7 C2 C3 C4 0.8(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C3 C2 C7 C6 0.1(2) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C5 C4 C3 C2 -1.2(2) . . . . ?
C10 C9 C10 C11 -0.34(11) 2_655 . . . ?
C11 C12 C11 C10 -0.34(11) 2_655 . . . ?
B2 N1 C2 C7 -102.59(16) . . . . ?
B2 N1 C2 C3 77.61(17) . . . . ?
B2 N1 B1 N2 -6.0(2) . . . . ?
B2 N1 B1 C1 173.63(13) . . . . ?
B1 N1 C2 C7 77.3(2) . . . . ?
B1 N1 C2 C3 -102.53(19) . . . . ?
B1 N1 B2 N1 3.15(13) . . . 2_655 ?
B1 N1 B2 C8 -176.85(13) . . . . ?
B1 N2 C9 C10 -82.40(12) 2_655 . . . ?
B1 N2 C9 C10 97.60(12) 2_655 . . 2_655 ?
B1 N2 C9 C10 -82.40(12) . . . 2_655 ?
B1 N2 C9 C10 97.60(12) . . . . ?
B1 N2 B1 N1 2.83(11) 2_655 . . . ?
B1 N2 B1 C1 -176.8(2) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapor diffusion CH2Cl2/MeOH'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2280128'
loop_
_audit_author_name
_audit_author_address
'Martina Crosta'
;Centre of Xray Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H48 B3 N3'
_chemical_formula_weight         663.29

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -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                   16.8926(9)
_cell_length_b                   16.5689(7)
_cell_length_c                   15.7562(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.765(7)
_cell_angle_gamma                90
_cell_volume                     3971.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4067
_cell_measurement_theta_min      4.3750
_cell_measurement_theta_max      29.2830

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.177
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5082
_diffrn_reflns_number            9679
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.636
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4704
_reflns_number_gt                3757
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0492P)²+4.5637P] 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         4704
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
C1 C 0.57856(10) 0.21854(9) 0.42453(10) 0.0263(3) Uani 1 1 d . . . . .
C2 C 0.53826(11) 0.21201(11) 0.48392(12) 0.0355(4) Uani 1 1 d . . . . .
H2 H 0.482124 0.235781 0.466303 0.043 Uiso 1 1 calc R U . . .
C3 C 0.57866(11) 0.17118(12) 0.56906(12) 0.0381(4) Uani 1 1 d . . . . .
H3 H 0.550056 0.167672 0.609197 0.046 Uiso 1 1 calc R U . . .
C4 C 0.66047(10) 0.13540(10) 0.59621(11) 0.0289(3) Uani 1 1 d . . . . .
C5 C 0.70067(11) 0.14199(11) 0.53643(12) 0.0348(4) Uani 1 1 d . . . . .
H5 H 0.756547 0.117816 0.553602 0.042 Uiso 1 1 calc R U . . .
C6 C 0.66032(11) 0.18353(10) 0.45157(11) 0.0333(4) Uani 1 1 d . . . . .
H6 H 0.689184 0.187908 0.411753 0.040 Uiso 1 1 calc R U . . .
C7 C 0.70271(11) 0.09152(11) 0.68823(11) 0.0331(4) Uani 1 1 d . . . . .
C8 C 0.75630(11) 0.13358(12) 0.76992(12) 0.0388(4) Uani 1 1 d . . . . .
C9 C 0.79092(14) 0.09205(16) 0.85583(13) 0.0536(6) Uani 1 1 d . . . . .
H9 H 0.827273 0.119736 0.912218 0.064 Uiso 1 1 calc R U . . .
C10 C 0.77272(15) 0.01128(17) 0.85934(16) 0.0630(7) Uani 1 1 d . . . . .
H10 H 0.795745 -0.015949 0.918244 0.076 Uiso 1 1 calc R U . . .
C11 C 0.72188(14) -0.02982(15) 0.77882(17) 0.0583(6) Uani 1 1 d . . . . .
H11 H 0.710849 -0.085665 0.782203 0.070 Uiso 1 1 calc R U . . .
C12 C 0.68592(13) 0.00908(12) 0.69167(15) 0.0460(5) Uani 1 1 d . . . . .
C13 C 0.77666(14) 0.22151(13) 0.76660(14) 0.0511(5) Uani 1 1 d . . . . .
H13A H 0.812166 0.228142 0.731715 0.077 Uiso 1 1 calc R U . . .
H13B H 0.809422 0.241916 0.830932 0.077 Uiso 1 1 calc R U . . .
H13C H 0.721681 0.251793 0.734985 0.077 Uiso 1 1 calc R U . . .
C14 C 0.62945(18) -0.03708(14) 0.60442(19) 0.0709(8) Uani 1 1 d . . . . .
H14A H 0.625099 -0.093387 0.620971 0.106 Uiso 1 1 calc R U . . .
H14B H 0.655697 -0.035014 0.559895 0.106 Uiso 1 1 calc R U . . .
H14C H 0.570624 -0.013035 0.575337 0.106 Uiso 1 1 calc R U . . .
C15 C 0.500000 0.47702(13) 0.250000 0.0282(5) Uani 1 2 d S T P . .
C16 C 0.56296(11) 0.51922(10) 0.23394(13) 0.0348(4) Uani 1 1 d . . . . .
H16 H 0.606648 0.490734 0.223336 0.042 Uiso 1 1 calc R U . . .
C17 C 0.56245(11) 0.60299(10) 0.23329(13) 0.0356(4) Uani 1 1 d . . . . .
H17 H 0.605394 0.631341 0.221247 0.043 Uiso 1 1 calc R U . . .
C18 C 0.500000 0.64597(13) 0.250000 0.0287(5) Uani 1 2 d S T P . .
C19 C 0.500000 0.73632(13) 0.250000 0.0345(5) Uani 1 2 d S T P . .
C20 C 0.56734(15) 0.77789(13) 0.32257(18) 0.0549(6) Uani 1 1 d . . . . .
C21 C 0.5663(2) 0.86256(16) 0.3194(3) 0.0944(13) Uani 1 1 d . . . . .
H21 H 0.612814 0.891980 0.366716 0.113 Uiso 1 1 calc R U . . .
C22 C 0.500000 0.9030(2) 0.250000 0.114(2) Uani 1 2 d S T P . .
H22 H 0.500001 0.960366 0.250000 0.137 Uiso 1 2 calc R U P . .
C23 C 0.63766(18) 0.7354(2) 0.40294(19) 0.0859(10) Uani 1 1 d . . . . .
H23A H 0.611311 0.694059 0.427177 0.129 Uiso 1 1 calc R U . . .
H23B H 0.669911 0.774259 0.453000 0.129 Uiso 1 1 calc R U . . .
H23C H 0.678196 0.709734 0.381707 0.129 Uiso 1 1 calc R U . . .
C24 C 0.500000 0.12238(13) 0.250000 0.0324(5) Uani 1 2 d S T P . .
H24A H 0.445274 0.102660 0.249924 0.049 Uiso 0.5 1 calc R U P . .
H24B H 0.550171 0.102661 0.306428 0.049 Uiso 0.5 1 calc R U P . .
H24C H 0.504555 0.102660 0.193648 0.049 Uiso 0.5 1 calc R U P . .
C25 C 0.56800(12) 0.39688(10) 0.43409(12) 0.0372(4) Uani 1 1 d . . . . .
H25A H 0.593292 0.448393 0.427497 0.056 Uiso 1 1 calc R U . . .
H25B H 0.612946 0.365167 0.484578 0.056 Uiso 1 1 calc R U . . .
H25C H 0.518641 0.407104 0.449591 0.056 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.21659(14) 0.250000 0.0256(5) Uani 1 2 d S T P . .
B2 B 0.53460(11) 0.34891(11) 0.33916(13) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.53730(8) 0.26199(7) 0.33660(8) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.38991(10) 0.250000 0.0276(4) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(2) . ?
C1 C6 1.383(2) . ?
C1 N1 1.4437(18) . ?
C2 C3 1.388(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.384(2) . ?
C4 C7 1.497(2) . ?
C5 C6 1.391(2) . ?
C7 C8 1.396(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.400(3) . ?
C8 C13 1.503(3) . ?
C9 C10 1.380(4) . ?
C10 C11 1.365(4) . ?
C11 C12 1.395(3) . ?
C12 C14 1.498(3) . ?
C15 C16 1.3849(19) . ?
C15 C16 1.3850(19) 2_655 ?
C15 N2 1.443(3) . ?
C16 C17 1.388(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.497(3) . ?
C19 C20 1.395(2) 2_655 ?
C19 C20 1.395(2) . ?
C20 C21 1.403(3) . ?
C20 C23 1.484(4) . ?
C21 C22 1.354(4) . ?
C24 B1 1.561(3) . ?
C25 B2 1.567(2) . ?
B1 N1 1.4414(17) 2_655 ?
B1 N1 1.4414(17) . ?
B2 N2 1.436(2) . ?
B2 N1 1.442(2) . ?

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
C2 C1 C6 118.63(14) . . ?
C2 C1 N1 121.00(14) . . ?
C6 C1 N1 120.36(14) . . ?
C1 C2 C3 120.88(15) . . ?
C2 C3 C4 120.72(16) . . ?
C5 C4 C3 118.25(14) . . ?
C5 C4 C7 121.94(14) . . ?
C3 C4 C7 119.80(14) . . ?
C4 C5 C6 120.85(15) . . ?
C1 C6 C5 120.67(15) . . ?
C8 C7 C12 120.81(16) . . ?
C8 C7 C4 119.71(16) . . ?
C12 C7 C4 119.45(16) . . ?
C7 C8 C9 118.49(19) . . ?
C7 C8 C13 121.22(16) . . ?
C9 C8 C13 120.29(19) . . ?
C10 C9 C8 120.6(2) . . ?
C11 C10 C9 120.52(19) . . ?
C10 C11 C12 120.9(2) . . ?
C11 C12 C7 118.7(2) . . ?
C11 C12 C14 119.9(2) . . ?
C7 C12 C14 121.41(17) . . ?
C16 C15 C16 119.4(2) . 2_655 ?
C16 C15 N2 120.32(10) . . ?
C16 C15 N2 120.32(10) 2_655 . ?
C15 C16 C17 120.22(16) . . ?
C16 C17 C18 120.92(16) . . ?
C17 C18 C17 118.3(2) 2_655 . ?
C17 C18 C19 120.83(10) 2_655 . ?
C17 C18 C19 120.83(10) . . ?
C20 C19 C20 120.8(3) 2_655 . ?
C20 C19 C18 119.59(13) 2_655 . ?
C20 C19 C18 119.60(13) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C23 122.0(2) . . ?
C21 C20 C23 119.9(3) . . ?
C22 C21 C20 121.1(3) . . ?
C21 C22 C21 120.6(3) . 2_655 ?
N1 B1 N1 117.07(19) 2_655 . ?
N1 B1 C24 121.47(9) 2_655 . ?
N1 B1 C24 121.47(9) . . ?
N2 B2 N1 116.71(14) . . ?
N2 B2 C25 121.23(15) . . ?
N1 B2 C25 122.06(15) . . ?
B1 N1 B2 122.80(14) . . ?
B1 N1 C1 118.57(13) . . ?
B2 N1 C1 118.64(12) . . ?
B2 N2 B2 123.54(18) 2_655 . ?
B2 N2 C15 118.23(9) 2_655 . ?
B2 N2 C15 118.23(9) . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_bvw129
_database_code_depnum_ccdc_archive 'CCDC 2261151'
loop_
_audit_author_name
_audit_author_address
'Martina Crosta'
;Centre of Xray Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2023-05-06 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 B3 N3'
_chemical_formula_sum            'C36 H48 B3 N3'
_chemical_formula_weight         555.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   11.8518(8)
_cell_length_b                   12.9244(10)
_cell_length_c                   21.2118(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3249.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12452
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.35
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31179
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                3128
_reflns_number_total             5613
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 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         0.217
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   4.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     775
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H7B(0.5) H7A(0.5) C11(0.5) H11A(0.5) H11B(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5)
 H41B(0.5)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C7(H7B), C7(H7A), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C23(H23A,H23B), C36(H36A,H36B), C34(H34A,H34B), C35(H35A,
 H35B), C21(H21A,H21B), C33(H33A,H33B), C20(H20A,H20B), C24(H24A,H24B),
 C11(H11A,H11B), C22(H22A,H22B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C12(H12A,H12B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C28(H28), C14(H14), C26(H26), C3(H3), C27(H27), C5(H5),
 C18(H18), C4(H4), C17(H17), C30(H30), C29(H29), C15(H15), C16(H16)
;
_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
N1 N 0.3082(2) 0.4966(2) 0.52322(15) 0.0427(8) Uani 1 1 d . U . . .
N2 N 0.2817(3) 0.6820(2) 0.54309(15) 0.0468(8) Uani 1 1 d . U . . .
N3 N 0.3386(3) 0.6221(3) 0.43841(14) 0.0461(9) Uani 1 1 d . U . . .
C1 C 0.3090(3) 0.3915(3) 0.54486(19) 0.0449(10) Uani 1 1 d . U . . .
C13 C 0.2471(4) 0.7651(3) 0.58505(18) 0.0449(10) Uani 1 1 d . U . . .
C6 C 0.4024(4) 0.3517(4) 0.5762(2) 0.0576(11) Uani 1 1 d . U . . .
H6 H 0.464831 0.393740 0.583120 0.069 Uiso 1 1 calc R U . . .
C31 C 0.3792(3) 0.4213(3) 0.41558(19) 0.0480(10) Uani 1 1 d . U . . .
H31 H 0.358893 0.360844 0.441009 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2192(3) 0.3274(3) 0.5336(2) 0.0558(11) Uani 1 1 d . U . . .
H2 H 0.156531 0.351659 0.511728 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3564(4) 0.6451(3) 0.37147(19) 0.0510(11) Uani 1 1 d . U . . .
C28 C 0.3815(6) 0.6810(4) 0.2448(3) 0.0828(15) Uani 1 1 d . U . . .
H28 H 0.389830 0.692788 0.201794 0.099 Uiso 1 1 calc R U . . .
C7 C 0.2268(4) 0.5514(4) 0.63410(19) 0.0571(11) Uani 1 1 d . U . . .
H7B H 0.202404 0.619958 0.648282 0.069 Uiso 0.5 1 calc R U P A 2
H7A H 0.254250 0.479925 0.636460 0.069 Uiso 0.5 1 calc R U P B 1
C14 C 0.1379(4) 0.8005(4) 0.5835(2) 0.0587(11) Uani 1 1 d . U . . .
H14 H 0.086640 0.770948 0.555593 0.070 Uiso 1 1 calc R U . . .
C26 C 0.2629(5) 0.6530(4) 0.3330(2) 0.0613(12) Uani 1 1 d . U . . .
H26 H 0.190659 0.646859 0.349713 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2223(4) 0.2259(4) 0.5551(2) 0.0717(13) Uani 1 1 d . U . . .
H3 H 0.160975 0.182704 0.547606 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2781(6) 0.6702(4) 0.2687(2) 0.0774(14) Uani 1 1 d . U . . .
H27 H 0.215650 0.674080 0.242259 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4036(5) 0.2511(4) 0.5970(2) 0.0717(13) Uani 1 1 d . U . . .
H5 H 0.466687 0.225816 0.618059 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3213(4) 0.8069(4) 0.6268(2) 0.0627(12) Uani 1 1 d . U . . .
H18 H 0.395162 0.782920 0.628883 0.075 Uiso 1 1 calc R U . . .
C32 C 0.5065(4) 0.4141(4) 0.4105(3) 0.0737(13) Uani 1 1 d . U . . .
H32A H 0.539241 0.421240 0.452167 0.088 Uiso 1 1 calc R U . . .
H32B H 0.533952 0.470860 0.384787 0.088 Uiso 1 1 calc R U . . .
C4 C 0.3136(5) 0.1883(4) 0.5872(3) 0.0757(14) Uani 1 1 d . U . . .
H4 H 0.313970 0.120587 0.601998 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2848(5) 0.8860(4) 0.6663(2) 0.0794(15) Uani 1 1 d . U . . .
H17 H 0.334722 0.914457 0.695361 0.095 Uiso 1 1 calc R U . . .
C23 C 0.3038(4) 1.0117(4) 0.4375(2) 0.0691(13) Uani 1 1 d . U . . .
H23A H 0.288450 1.004439 0.392768 0.083 Uiso 1 1 calc R U . . .
H23B H 0.259933 1.069796 0.452917 0.083 Uiso 1 1 calc R U . . .
C36 C 0.3247(5) 0.3998(4) 0.3527(3) 0.0732(13) Uani 1 1 d . U . . .
H36A H 0.243398 0.398451 0.357919 0.088 Uiso 1 1 calc R U . . .
H36B H 0.342871 0.455513 0.323755 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3405(3) 0.8225(3) 0.4564(2) 0.0551(11) Uani 1 1 d . U . . .
H19 H 0.334750 0.816082 0.410472 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4617(4) 0.6581(3) 0.3473(2) 0.0621(12) Uani 1 1 d . U . . .
H30 H 0.524302 0.655604 0.373648 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4886(5) 0.2905(5) 0.3214(3) 0.0947(17) Uani 1 1 d . U . . .
H34A H 0.508458 0.221068 0.307964 0.114 Uiso 1 1 calc R U . . .
H34B H 0.516294 0.338307 0.289720 0.114 Uiso 1 1 calc R U . . .
C35 C 0.3628(5) 0.2990(4) 0.3248(3) 0.0816(15) Uani 1 1 d . U . . .
H35A H 0.333529 0.242497 0.350067 0.098 Uiso 1 1 calc R U . . .
H35B H 0.331721 0.292209 0.282646 0.098 Uiso 1 1 calc R U . . .
C29 C 0.4757(5) 0.6753(4) 0.2820(2) 0.0772(15) Uani 1 1 d . U . . .
H29 H 0.547294 0.682623 0.264703 0.093 Uiso 1 1 calc R U . . .
C21 C 0.5023(4) 0.9463(4) 0.4366(3) 0.0750(14) Uani 1 1 d . U . . .
H21A H 0.575845 0.963869 0.453602 0.090 Uiso 1 1 calc R U . . .
H21B H 0.511225 0.934868 0.391655 0.090 Uiso 1 1 calc R U . . .
C15 C 0.1036(4) 0.8787(4) 0.6224(3) 0.0767(14) Uani 1 1 d . U . . .
H15 H 0.029533 0.902227 0.620923 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5454(4) 0.3126(4) 0.3818(3) 0.0824(15) Uani 1 1 d . U . . .
H33A H 0.626246 0.315296 0.374967 0.099 Uiso 1 1 calc R U . . .
H33B H 0.530073 0.256797 0.411140 0.099 Uiso 1 1 calc R U . . .
B1 B 0.2744(4) 0.5765(4) 0.5661(2) 0.0446(11) Uani 1 1 d . U . . .
C20 C 0.4630(4) 0.8492(4) 0.4663(2) 0.0681(13) Uani 1 1 d . U . . .
H20A H 0.476828 0.853790 0.511252 0.082 Uiso 1 1 calc R U . . .
H20B H 0.508456 0.792693 0.450143 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1783(6) 0.9219(4) 0.6632(3) 0.0855(16) Uani 1 1 d . U . . .
H16 H 0.155923 0.976333 0.689022 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2664(4) 0.9157(3) 0.4707(3) 0.0689(13) Uani 1 1 d . U . . .
H24A H 0.189414 0.900059 0.458378 0.083 Uiso 1 1 calc R U . . .
H24B H 0.266839 0.928159 0.515769 0.083 Uiso 1 1 calc R U . . .
B3 B 0.3412(4) 0.5160(4) 0.4579(2) 0.0441(11) Uani 1 1 d . U . . .
B2 B 0.3169(4) 0.7085(4) 0.4801(2) 0.0470(12) Uani 1 1 d . U . . .
C11 C 0.2635(14) 0.5313(19) 0.7518(11) 0.080(3) Uani 0.5 1 d . U P C 2
H11A H 0.319979 0.506136 0.781181 0.096 Uiso 0.5 1 calc R U P C 2
H11B H 0.247912 0.603179 0.761603 0.096 Uiso 0.5 1 calc R U P C 2
C22 C 0.4254(4) 1.0345(4) 0.4463(3) 0.0873(16) Uani 1 1 d . U . . .
H22A H 0.446581 1.089235 0.417331 0.105 Uiso 1 1 calc R U . . .
H22B H 0.436375 1.060544 0.488739 0.105 Uiso 1 1 calc R U . . .
C8 C 0.1101(16) 0.5278(13) 0.6345(10) 0.073(3) Uani 0.5 1 d . U P D 1
H8A H 0.092423 0.490241 0.596154 0.088 Uiso 0.5 1 calc R U P D 1
H8B H 0.068339 0.592349 0.633303 0.088 Uiso 0.5 1 calc R U P D 1
C9 C 0.0634(15) 0.5037(14) 0.7077(8) 0.082(3) Uani 0.5 1 d . U P C 2
H9A H -0.003585 0.461627 0.713420 0.099 Uiso 0.5 1 calc R U P C 2
H9B H 0.043046 0.575753 0.713743 0.099 Uiso 0.5 1 calc R U P C 2
C10 C 0.1605(13) 0.4700(14) 0.7575(7) 0.087(3) Uani 0.5 1 d . U P C 2
H10A H 0.131121 0.477145 0.799924 0.105 Uiso 0.5 1 calc R U P C 2
H10B H 0.178759 0.397626 0.750921 0.105 Uiso 0.5 1 calc R U P C 2
C12 C 0.3068(9) 0.5218(10) 0.6847(5) 0.065(2) Uani 0.5 1 d . U P C 2
H12A H 0.373720 0.564550 0.680690 0.078 Uiso 0.5 1 calc R U P C 2
H12B H 0.329641 0.450661 0.677772 0.078 Uiso 0.5 1 calc R U P C 2
C37 C 0.2745(12) 0.5860(12) 0.6918(5) 0.087(3) Uani 0.5 1 d . U P D 1
H37A H 0.256795 0.658695 0.697639 0.105 Uiso 0.5 1 calc R U P D 1
H37B H 0.355931 0.579339 0.689785 0.105 Uiso 0.5 1 calc R U P D 1
C38 C 0.1134(17) 0.4871(13) 0.6400(9) 0.073(3) Uani 0.5 1 d . U P C 2
H38A H 0.059702 0.510124 0.608427 0.088 Uiso 0.5 1 calc R U P C 2
H38B H 0.128426 0.414178 0.633049 0.088 Uiso 0.5 1 calc R U P C 2
C39 C 0.2289(16) 0.523(2) 0.7502(11) 0.085(3) Uani 0.5 1 d . U P D 1
H39A H 0.272239 0.459185 0.753803 0.103 Uiso 0.5 1 calc R U P D 1
H39B H 0.241951 0.562670 0.788179 0.103 Uiso 0.5 1 calc R U P D 1
C40 C 0.0668(16) 0.4630(13) 0.6919(7) 0.081(3) Uani 0.5 1 d . U P D 1
H40A H -0.014916 0.466906 0.693440 0.097 Uiso 0.5 1 calc R U P D 1
H40B H 0.087387 0.391068 0.685740 0.097 Uiso 0.5 1 calc R U P D 1
C41 C 0.1091(13) 0.4959(14) 0.7471(9) 0.092(3) Uani 0.5 1 d . U P D 1
H41A H 0.094988 0.442499 0.778200 0.111 Uiso 0.5 1 calc R U P D 1
H41B H 0.066392 0.556420 0.759821 0.111 Uiso 0.5 1 calc R U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.434(5) . ?
N1 B1 1.433(6) . ?
N1 B3 1.461(6) . ?
N2 C13 1.454(5) . ?
N2 B1 1.452(6) . ?
N2 B2 1.441(6) . ?
N3 C25 1.466(5) . ?
N3 B3 1.433(6) . ?
N3 B2 1.447(6) . ?
C1 C6 1.389(6) . ?
C1 C2 1.370(6) . ?
C13 C14 1.373(6) . ?
C13 C18 1.359(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(6) . ?
C31 H31 0.9800 . ?
C31 C32 1.516(6) . ?
C31 C36 1.508(7) . ?
C31 B3 1.583(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(6) . ?
C25 C26 1.381(6) . ?
C25 C30 1.360(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.334(8) . ?
C28 C29 1.369(8) . ?
C7 H7B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 B1 1.582(6) . ?
C7 C8 1.417(19) . ?
C7 C12 1.482(11) . ?
C7 C37 1.421(12) . ?
C7 C38 1.585(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(7) . ?
C27 H27 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.357(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.518(6) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.346(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.495(6) . ?
C23 C22 1.484(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.502(7) . ?
C19 H19 0.9800 . ?
C19 C20 1.507(6) . ?
C19 C24 1.521(6) . ?
C19 B2 1.581(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.412(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.497(8) . ?
C34 C33 1.475(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C29 H29 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.480(6) . ?
C21 C22 1.473(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C16 H16 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.46(2) . ?
C11 C12 1.52(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C40 1.56(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.62(2) . ?
C9 C38 1.57(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.58(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C41 1.46(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.34(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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
C1 N1 B3 117.7(3) . . ?
B1 N1 C1 118.7(3) . . ?
B1 N1 B3 123.6(3) . . ?
B1 N2 C13 118.1(3) . . ?
B2 N2 C13 118.3(3) . . ?
B2 N2 B1 123.5(3) . . ?
B3 N3 C25 118.0(3) . . ?
B3 N3 B2 124.5(3) . . ?
B2 N3 C25 117.5(3) . . ?
C6 C1 N1 120.6(4) . . ?
C2 C1 N1 120.8(4) . . ?
C2 C1 C6 118.6(4) . . ?
C14 C13 N2 119.8(4) . . ?
C18 C13 N2 120.6(4) . . ?
C18 C13 C14 119.6(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C32 C31 H31 103.6 . . ?
C32 C31 B3 111.8(3) . . ?
C36 C31 H31 103.6 . . ?
C36 C31 C32 110.6(4) . . ?
C36 C31 B3 121.5(4) . . ?
B3 C31 H31 103.6 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C26 C25 N3 118.2(4) . . ?
C30 C25 N3 121.5(4) . . ?
C30 C25 C26 120.3(4) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
B1 C7 H7B 101.5 . . ?
B1 C7 H7A 97.0 . . ?
B1 C7 C38 118.8(8) . . ?
C8 C7 H7A 97.0 . . ?
C8 C7 B1 113.4(9) . . ?
C8 C7 C37 116.8(11) . . ?
C12 C7 H7B 101.5 . . ?
C12 C7 B1 119.0(5) . . ?
C12 C7 C38 110.5(9) . . ?
C37 C7 H7A 97.0 . . ?
C37 C7 B1 125.4(6) . . ?
C38 C7 H7B 101.5 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C13 C18 H18 120.6 . . ?
C13 C18 C17 118.9(5) . . ?
C17 C18 H18 120.6 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C31 C32 C33 112.6(4) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.2(4) . . ?
C31 C36 H36A 109.1 . . ?
C31 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 C31 112.4(4) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C20 C19 H19 103.0 . . ?
C20 C19 C24 110.3(4) . . ?
C20 C19 B2 109.9(4) . . ?
C24 C19 H19 103.0 . . ?
C24 C19 B2 124.9(3) . . ?
B2 C19 H19 103.0 . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C29 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.5(4) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 C36 112.5(5) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C28 C29 C30 118.6(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
H21A C21 H21B 107.7 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C22 C21 C20 113.7(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 C32 112.2(5) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N1 B1 N2 116.5(4) . . ?
N1 B1 C7 122.1(4) . . ?
N2 B1 C7 121.4(4) . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C21 C20 C19 116.0(4) . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C23 C24 C19 113.1(4) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C19 C24 H24A 109.0 . . ?
C19 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N1 B3 C31 118.8(4) . . ?
N3 B3 N1 115.6(4) . . ?
N3 B3 C31 125.6(4) . . ?
N2 B2 N3 115.8(4) . . ?
N2 B2 C19 124.6(4) . . ?
N3 B2 C19 119.6(4) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
C10 C11 C12 108.4(15) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C21 C22 C23 115.5(4) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 C40 116.1(15) . . ?
H8A C8 H8B 107.4 . . ?
C40 C8 H8A 108.3 . . ?
C40 C8 H8B 108.3 . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C38 C9 H9A 110.3 . . ?
C38 C9 H9B 110.3 . . ?
C38 C9 C10 106.9(15) . . ?
C11 C10 C9 113.2(15) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C7 C12 C11 116.3(10) . . ?
C7 C12 H12A 108.2 . . ?
C7 C12 H12B 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C7 C37 H37A 109.2 . . ?
C7 C37 H37B 109.2 . . ?
C7 C37 C39 112.1(11) . . ?
H37A C37 H37B 107.9 . . ?
C39 C37 H37A 109.2 . . ?
C39 C37 H37B 109.2 . . ?
C7 C38 H38A 110.0 . . ?
C7 C38 H38B 110.0 . . ?
C9 C38 C7 108.7(13) . . ?
C9 C38 H38A 110.0 . . ?
C9 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
C37 C39 H39A 108.6 . . ?
C37 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C41 C39 C37 114.7(16) . . ?
C41 C39 H39A 108.6 . . ?
C41 C39 H39B 108.6 . . ?
C8 C40 H40A 109.0 . . ?
C8 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C8 112.7(16) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C39 C41 H41A 107.7 . . ?
C39 C41 H41B 107.7 . . ?
C40 C41 C39 118.5(16) . . ?
C40 C41 H41A 107.7 . . ?
C40 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 C5 180.0(4) . . . . ?
N1 C1 C2 C3 180.0(4) . . . . ?
N2 C13 C14 C15 -179.8(4) . . . . ?
N2 C13 C18 C17 -179.7(4) . . . . ?
N3 C25 C26 C27 -177.2(4) . . . . ?
N3 C25 C30 C29 177.1(4) . . . . ?
C1 N1 B1 N2 176.4(3) . . . . ?
C1 N1 B1 C7 -6.1(5) . . . . ?
C1 N1 B3 N3 179.7(3) . . . . ?
C1 N1 B3 C31 -1.8(5) . . . . ?
C1 C6 C5 C4 0.3(7) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C13 N2 B1 N1 179.4(3) . . . . ?
C13 N2 B1 C7 1.8(5) . . . . ?
C13 N2 B2 N3 -173.5(3) . . . . ?
C13 N2 B2 C19 10.9(6) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C13 C18 C17 C16 -0.7(8) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
C6 C5 C4 C3 1.2(7) . . . . ?
C31 C32 C33 C34 52.1(6) . . . . ?
C31 C36 C35 C34 -52.8(6) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C25 N3 B3 N1 -172.2(4) . . . . ?
C25 N3 B3 C31 9.5(6) . . . . ?
C25 N3 B2 N2 170.2(4) . . . . ?
C25 N3 B2 C19 -13.9(6) . . . . ?
C25 C26 C27 C28 -1.4(8) . . . . ?
C25 C30 C29 C28 1.6(7) . . . . ?
C7 C8 C40 C41 44(3) . . . . ?
C7 C37 C39 C41 -39(2) . . . . ?
C14 C13 C18 C17 -1.0(7) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C26 C25 C30 C29 -2.7(6) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C18 C13 C14 C15 1.4(7) . . . . ?
C18 C17 C16 C15 2.1(9) . . . . ?
C32 C31 C36 C35 53.5(6) . . . . ?
C32 C31 B3 N1 -100.2(5) . . . . ?
C32 C31 B3 N3 78.1(5) . . . . ?
C36 C31 C32 C33 -53.1(6) . . . . ?
C36 C31 B3 N1 126.1(4) . . . . ?
C36 C31 B3 N3 -55.5(6) . . . . ?
C30 C25 C26 C27 2.6(7) . . . . ?
C35 C34 C33 C32 -50.9(7) . . . . ?
C29 C28 C27 C26 0.3(8) . . . . ?
C33 C34 C35 C36 51.6(7) . . . . ?
B1 N1 C1 C6 -85.5(5) . . . . ?
B1 N1 C1 C2 96.3(4) . . . . ?
B1 N1 B3 N3 0.3(5) . . . . ?
B1 N1 B3 C31 178.8(4) . . . . ?
B1 N2 C13 C14 -92.3(5) . . . . ?
B1 N2 C13 C18 86.4(5) . . . . ?
B1 N2 B2 N3 3.8(6) . . . . ?
B1 N2 B2 C19 -171.8(4) . . . . ?
B1 C7 C8 C40 157.5(13) . . . . ?
B1 C7 C12 C11 161.6(12) . . . . ?
B1 C7 C37 C39 -163.6(12) . . . . ?
B1 C7 C38 C9 -161.4(11) . . . . ?
C20 C19 C24 C23 50.7(6) . . . . ?
C20 C19 B2 N2 90.8(5) . . . . ?
C20 C19 B2 N3 -84.6(5) . . . . ?
C20 C21 C22 C23 -44.1(7) . . . . ?
C24 C23 C22 C21 47.4(7) . . . . ?
C24 C19 C20 C21 -48.6(6) . . . . ?
C24 C19 B2 N2 -43.8(7) . . . . ?
C24 C19 B2 N3 140.8(5) . . . . ?
B3 N1 C1 C6 95.1(4) . . . . ?
B3 N1 C1 C2 -83.1(5) . . . . ?
B3 N1 B1 N2 -4.3(6) . . . . ?
B3 N1 B1 C7 173.3(4) . . . . ?
B3 N3 C25 C26 92.7(5) . . . . ?
B3 N3 C25 C30 -87.1(5) . . . . ?
B3 N3 B2 N2 -8.3(6) . . . . ?
B3 N3 B2 C19 167.6(4) . . . . ?
B3 C31 C32 C33 168.2(4) . . . . ?
B3 C31 C36 C35 -172.4(4) . . . . ?
B2 N2 C13 C14 85.1(5) . . . . ?
B2 N2 C13 C18 -96.2(5) . . . . ?
B2 N2 B1 N1 2.1(6) . . . . ?
B2 N2 B1 C7 -175.5(4) . . . . ?
B2 N3 C25 C26 -85.9(5) . . . . ?
B2 N3 C25 C30 94.3(5) . . . . ?
B2 N3 B3 N1 6.3(5) . . . . ?
B2 N3 B3 C31 -172.0(4) . . . . ?
B2 C19 C20 C21 169.9(4) . . . . ?
B2 C19 C24 C23 -174.9(4) . . . . ?
C22 C23 C24 C19 -50.9(6) . . . . ?
C22 C21 C20 C19 45.6(6) . . . . ?
C8 C7 B1 N1 -83.4(9) . . . . ?
C8 C7 B1 N2 94.0(9) . . . . ?
C8 C7 C37 C39 41.5(17) . . . . ?
C8 C40 C41 C39 -43(3) . . . . ?
C10 C11 C12 C7 56(2) . . . . ?
C10 C9 C38 C7 -56.3(18) . . . . ?
C12 C7 B1 N1 77.4(8) . . . . ?
C12 C7 B1 N2 -105.2(8) . . . . ?
C12 C7 C38 C9 55.8(16) . . . . ?
C12 C11 C10 C9 -57(2) . . . . ?
C37 C7 B1 N1 121.0(10) . . . . ?
C37 C7 B1 N2 -61.6(10) . . . . ?
C37 C7 C8 C40 -44.7(19) . . . . ?
C37 C39 C41 C40 42(3) . . . . ?
C38 C7 B1 N1 -62.2(10) . . . . ?
C38 C7 B1 N2 115.2(9) . . . . ?
C38 C7 C12 C11 -55.7(17) . . . . ?
C38 C9 C10 C11 61(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Slow evaporation CH2Cl2'
####################################################################### 
# 
# 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_db19088-finalcif
_database_code_depnum_ccdc_archive 'CCDC 2280127'
loop_
_audit_author_name
_audit_author_address
'Martina Crosta'
;Centre of Xray Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 B3 N3'
_chemical_formula_sum            'C30 H42 B3 N3'
_chemical_formula_weight         477.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   12.5368(5)
_cell_length_b                   21.2761(9)
_cell_length_c                   22.3298(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.436(4)
_cell_angle_gamma                90
_cell_volume                     5906.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1270
_cell_measurement_theta_min      3.0581
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12149
_diffrn_reflns_point_group_measured_fraction_full 0.744
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.492
_reflns_Friedel_fraction_full    0.492
_reflns_Friedel_fraction_max     0.492
_reflns_number_gt                6268
_reflns_number_total             7772
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+2.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C8
 1.5 with sigma of 0.01
 C7-C5
 1.52 with sigma of 0.01
 C01Y-C1
 1.52 with sigma of 0.01
 C1-C2
 1.5 with sigma of 0.01
 C3-C7
 2.5 with sigma of 0.02
 C5-C8
 2.5 with sigma of 0.02
 C01R-C01Y
 1.54 with sigma of 0.02
 C01V-C01T
 1.52 with sigma of 0.02
 C3-C5
 1.54 with sigma of 0.01
 C01Z-C01V
 1.5 with sigma of 0.02
 C4-C6
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C01Y \\sim C01R: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C01Z \\sim C01V \\sim C01T \\sim C011: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
C3 \\sim C5 \\sim C7 \\sim C8: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C6 \\sim C4: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C01R(0.65) H01J(0.65) H01K(0.65) H01O(0.65) H01P(0.65) H01Q(0.35)
 H01R(0.35) C01V(0.65) H01S(0.65) H01T(0.65) C01Y(0.65) H01U(0.65) H01V(0.65)
 C01Z(0.65) H01W(0.65) H01X(0.65) H01Y(0.65) C1(0.65) H1A(0.65) H1B(0.65)
 C2(0.65) H2A(0.65) H2B(0.65) H2C(0.65) C4(0.35) H4A(0.35) H4B(0.35) C6(0.35)
 H6A(0.35) H6B(0.35) H6C(0.35) C3(0.35) H3A(0.35) H3B(0.35) C7(0.35) H7A(0.35)
 H7B(0.35) C5(0.35) H5A(0.35) H5B(0.35) C8(0.35) H8A(0.35) H8B(0.35) H8C(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E), C00H(H00H,H00I), C00I(H00J,H00L), C00M(H00P,H00Q), C00N(H00R,
 H00Y), C00Q(H00,H), C00R(H1,HA), C00Z(H00A,H00B), C011(H01A,H01B), C019(H01Z,
 HB), C01A(H01C,H01D), C01N(H6,HC), C01Q(H01H,H01I), C01R(H01J,H01K), C01T(H01O,
 H01P), C01T(H01Q,H01R), C01V(H01S,H01T), C01Y(H01U,H01V), C1(H1A,H1B), C4(H4A,
 H4B), C3(H3A,H3B), C7(H7A,H7B), C5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C00B(H00C), C00E(H00F), C00F(H00G), C00J(H00M), C00K(H00K), C00L(H00N),
 C00O(H00O), C00P(H00Z), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H2), C010(H010), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01E),
 C01C(H01F), C01D(H01G), C01E(H01), C01F(H3), C01H(H4), C01I(H5)
6.c Idealised Me refined as rotating group:
 C01O(H7,HD,HE), C01P(H8,HF,HG), C01S(H01L,H01M,H01N), C01X(H9,HH,HI),
 C01Z(H01W,H01X,H01Y), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
;
_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
N001 N 0.4084(3) 0.25996(15) 0.65908(15) 0.0386(8) Uani 1 1 d . . . . .
N002 N 0.3397(3) 0.36664(15) 0.63664(15) 0.0391(8) Uani 1 1 d . . . . .
N003 N 0.7138(3) 0.25259(15) 0.36708(15) 0.0386(8) Uani 1 1 d . . . . .
N004 N 0.2136(3) 0.28041(15) 0.64798(15) 0.0391(8) Uani 1 1 d . . . . .
N005 N 0.6480(3) 0.36099(16) 0.35487(16) 0.0437(9) Uani 1 1 d . . . . .
N006 N 0.5297(3) 0.27772(16) 0.38446(16) 0.0453(9) Uani 1 1 d . . . . .
C007 C 0.1052(3) 0.25867(17) 0.64991(18) 0.0364(9) Uani 1 1 d . . . . .
C008 C 0.4968(3) 0.21680(19) 0.67124(19) 0.0412(10) Uani 1 1 d . . . . .
C009 C 0.6634(3) 0.42510(19) 0.3363(2) 0.0432(10) Uani 1 1 d . . . . .
C00A C 0.3591(3) 0.43142(19) 0.62135(19) 0.0401(10) Uani 1 1 d . . . . .
C00B C 0.0350(4) 0.25130(19) 0.59731(19) 0.0454(10) Uani 1 1 d . . . . .
H00C H 0.058540 0.259760 0.559362 0.055 Uiso 1 1 calc R U . . .
C00C C 0.8020(3) 0.20854(19) 0.37029(19) 0.0408(10) Uani 1 1 d . . . . .
C00D C 0.7149(4) 0.3674(2) 0.5996(2) 0.0584(13) Uani 1 1 d . . . . .
H00D H 0.758970 0.341402 0.630196 0.070 Uiso 1 1 calc R U . . .
H00E H 0.719018 0.411469 0.613783 0.070 Uiso 1 1 calc R U . . .
C00E C 0.0693(4) 0.2448(2) 0.7043(2) 0.0493(11) Uani 1 1 d . . . . .
H00F H 0.116553 0.249559 0.740839 0.059 Uiso 1 1 calc R U . . .
C00F C 0.3976(4) 0.5383(2) 0.6496(2) 0.0539(12) Uani 1 1 d . . . . .
H00G H 0.412923 0.569047 0.680358 0.065 Uiso 1 1 calc R U . . .
C00G C 0.4269(3) 0.25900(19) 0.4021(2) 0.0447(10) Uani 1 1 d . . . . .
C00H C 0.2771(3) 0.16275(19) 0.66144(19) 0.0441(10) Uani 1 1 d . . . . .
H00H H 0.341540 0.141290 0.682231 0.053 Uiso 1 1 calc R U . . .
H00I H 0.217318 0.156398 0.685766 0.053 Uiso 1 1 calc R U . . .
C00I C 0.5991(3) 0.3455(2) 0.5942(2) 0.0480(11) Uani 1 1 d . . . . .
H00J H 0.595193 0.301184 0.580454 0.058 Uiso 1 1 calc R U . . .
H00L H 0.555281 0.371041 0.563150 0.058 Uiso 1 1 calc R U . . .
C00J C -0.1039(4) 0.2184(2) 0.6544(3) 0.0580(12) Uani 1 1 d . . . . .
H00M H -0.175909 0.205183 0.656045 0.070 Uiso 1 1 calc R U . . .
C00K C 0.4081(4) 0.2666(2) 0.4613(2) 0.0526(11) Uani 1 1 d . . . . .
H00K H 0.462770 0.283746 0.490116 0.063 Uiso 1 1 calc R U . . .
C00L C 0.3797(4) 0.4768(2) 0.6653(2) 0.0476(11) Uani 1 1 d . . . . .
H00N H 0.381516 0.465658 0.706607 0.057 Uiso 1 1 calc R U . . .
C00M C 0.1336(4) 0.3948(2) 0.6297(2) 0.0477(10) Uani 1 1 d . . . . .
H00P H 0.154524 0.431552 0.606649 0.057 Uiso 1 1 calc R U . . .
H00Q H 0.070736 0.374836 0.605772 0.057 Uiso 1 1 calc R U . . .
C00N C 0.5507(3) 0.3504(2) 0.65421(19) 0.0431(10) Uani 1 1 d . . . . .
H00R H 0.552541 0.394975 0.667163 0.052 Uiso 1 1 calc R U . . .
H00Y H 0.596233 0.326143 0.685562 0.052 Uiso 1 1 calc R U . . .
C00O C 0.8381(4) 0.1846(2) 0.3192(2) 0.0498(11) Uani 1 1 d . . . . .
H00O H 0.802785 0.195825 0.280421 0.060 Uiso 1 1 calc R U . . .
C00P C -0.0346(4) 0.2242(2) 0.7061(2) 0.0593(13) Uani 1 1 d . . . . .
H00Z H -0.057730 0.213931 0.743734 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.2090(5) 0.0662(2) 0.5984(2) 0.0625(13) Uani 1 1 d . . . . .
H00 H 0.266759 0.040121 0.620314 0.075 Uiso 1 1 calc R U . . .
H H 0.145658 0.063728 0.620531 0.075 Uiso 1 1 calc R U . . .
C00R C 0.2467(4) 0.1335(2) 0.5981(2) 0.0512(11) Uani 1 1 d . . . . .
H1 H 0.189079 0.159193 0.575578 0.061 Uiso 1 1 calc R U . . .
HA H 0.310140 0.135624 0.575979 0.061 Uiso 1 1 calc R U . . .
C00S C 0.9255(4) 0.1444(2) 0.3240(2) 0.0572(12) Uani 1 1 d . . . . .
H00S H 0.950940 0.128824 0.288585 0.069 Uiso 1 1 calc R U . . .
C00T C 0.6381(4) 0.4415(2) 0.2768(2) 0.0519(11) Uani 1 1 d . . . . .
H00T H 0.608883 0.410769 0.248455 0.062 Uiso 1 1 calc R U . . .
C00U C 0.2313(4) 0.2236(2) 0.4379(3) 0.0624(13) Uani 1 1 d . . . . .
H00U H 0.164461 0.211270 0.449994 0.075 Uiso 1 1 calc R U . . .
C00V C 0.7045(4) 0.4705(2) 0.3775(2) 0.0541(12) Uani 1 1 d . . . . .
H00V H 0.721770 0.460095 0.418974 0.065 Uiso 1 1 calc R U . . .
C00W C 0.9757(4) 0.1268(2) 0.3801(3) 0.0621(13) Uani 1 1 d . . . . .
H00W H 1.035723 0.099190 0.383289 0.074 Uiso 1 1 calc R U . . .
C00X C 0.8527(4) 0.1902(2) 0.4258(2) 0.0539(12) Uani 1 1 d . . . . .
H00X H 0.828115 0.205903 0.461350 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.5312(4) 0.1816(2) 0.6257(2) 0.0499(11) Uani 1 1 d . . . . .
H2 H 0.497820 0.186603 0.585277 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.9226(4) 0.3535(2) 0.4041(2) 0.0571(12) Uani 1 1 d . . . . .
H00A H 0.891434 0.389493 0.424022 0.068 Uiso 1 1 calc R U . . .
H00B H 0.920439 0.316491 0.430745 0.068 Uiso 1 1 calc R U . . .
C010 C 0.2499(4) 0.2157(2) 0.3795(3) 0.0634(13) Uani 1 1 d . . . . .
H010 H 0.195392 0.197909 0.350984 0.076 Uiso 1 1 calc R U . . .
C011 C 0.5865(4) 0.1582(2) 0.3870(2) 0.0573(12) Uani 1 1 d . U . . .
H01A H 0.515310 0.149131 0.363934 0.069 Uiso 1 1 calc R U . . .
H01B H 0.640549 0.134131 0.367841 0.069 Uiso 1 1 calc R U . . .
C012 C 0.3555(4) 0.4487(2) 0.5615(2) 0.0548(12) Uani 1 1 d . . . . .
H012 H 0.341179 0.417958 0.530640 0.066 Uiso 1 1 calc R U . . .
C013 C 0.3099(4) 0.2494(2) 0.4789(3) 0.0615(13) Uani 1 1 d . . . . .
H013 H 0.297252 0.255505 0.519529 0.074 Uiso 1 1 calc R U . . .
C014 C 0.5481(4) 0.2098(2) 0.7296(2) 0.0536(11) Uani 1 1 d . . . . .
H014 H 0.525764 0.234318 0.761273 0.064 Uiso 1 1 calc R U . . .
C015 C 0.3472(4) 0.2332(2) 0.3612(2) 0.0570(12) Uani 1 1 d . . . . .
H015 H 0.358853 0.227455 0.320370 0.068 Uiso 1 1 calc R U . . .
C016 C 0.6147(4) 0.1388(2) 0.6386(3) 0.0633(13) Uani 1 1 d . . . . .
H016 H 0.637350 0.114208 0.607089 0.076 Uiso 1 1 calc R U . . .
C017 C -0.0698(4) 0.2316(2) 0.5998(2) 0.0587(13) Uani 1 1 d . . . . .
H017 H -0.118127 0.227236 0.563630 0.070 Uiso 1 1 calc R U . . .
C018 C 0.6951(4) 0.5466(2) 0.2980(2) 0.0610(13) Uani 1 1 d . . . . .
H018 H 0.706085 0.588290 0.284873 0.073 Uiso 1 1 calc R U . . .
C019 C 0.1005(4) 0.4178(3) 0.6893(3) 0.0677(14) Uani 1 1 d . . . . .
H01Z H 0.084013 0.380899 0.713482 0.081 Uiso 1 1 calc R U . . .
HB H 0.162113 0.440095 0.712166 0.081 Uiso 1 1 calc R U . . .
C01A C 0.8504(3) 0.3398(2) 0.3425(2) 0.0477(11) Uani 1 1 d . . . . .
H01C H 0.884596 0.306853 0.320194 0.057 Uiso 1 1 calc R U . . .
H01D H 0.844140 0.378391 0.317508 0.057 Uiso 1 1 calc R U . . .
C01B C 0.7203(4) 0.5309(2) 0.3581(2) 0.0587(12) Uani 1 1 d . . . . .
H01E H 0.748786 0.561898 0.386280 0.070 Uiso 1 1 calc R U . . .
C01C C 0.9393(4) 0.1491(2) 0.4307(3) 0.0655(14) Uani 1 1 d . . . . .
H01F H 0.973004 0.136506 0.469376 0.079 Uiso 1 1 calc R U . . .
C01D C 0.6543(4) 0.5021(2) 0.2574(2) 0.0611(13) Uani 1 1 d . . . . .
H01G H 0.637063 0.512650 0.215981 0.073 Uiso 1 1 calc R U . . .
C01E C 0.3934(4) 0.5553(2) 0.5904(3) 0.0636(13) Uani 1 1 d . . . . .
H01 H 0.404792 0.597790 0.579899 0.076 Uiso 1 1 calc R U . . .
C01F C 0.6650(4) 0.1319(2) 0.6969(3) 0.0658(14) Uani 1 1 d . . . . .
H3 H 0.722249 0.102727 0.705627 0.079 Uiso 1 1 calc R U . . .
B01G B 0.7352(4) 0.3175(2) 0.3541(2) 0.0386(10) Uani 1 1 d . . . . .
C01H C 0.6314(4) 0.1675(3) 0.7422(3) 0.0680(14) Uani 1 1 d . . . . .
H4 H 0.665793 0.162995 0.782481 0.082 Uiso 1 1 calc R U . . .
C01I C 0.3727(4) 0.5104(2) 0.5462(3) 0.0693(14) Uani 1 1 d . . . . .
H5 H 0.370124 0.521876 0.504969 0.083 Uiso 1 1 calc R U . . .
B01J B 0.4311(4) 0.3257(2) 0.6502(2) 0.0400(11) Uani 1 1 d . . . . .
B01K B 0.6106(4) 0.2303(2) 0.3795(2) 0.0417(11) Uani 1 1 d . . . . .
B01L B 0.3008(4) 0.2351(2) 0.6568(2) 0.0396(10) Uani 1 1 d . . . . .
B01M B 0.2289(4) 0.3468(2) 0.6373(2) 0.0398(11) Uani 1 1 d . . . . .
C01N C 0.0047(5) 0.4610(3) 0.6824(3) 0.0818(17) Uani 1 1 d . . . . .
H6 H -0.056991 0.438420 0.659946 0.098 Uiso 1 1 calc R U . . .
HC H 0.020929 0.497483 0.657655 0.098 Uiso 1 1 calc R U . . .
C01O C 0.7614(5) 0.3631(3) 0.5403(3) 0.0857(18) Uani 1 1 d . . . . .
H7 H 0.722930 0.392124 0.510993 0.129 Uiso 1 1 calc R U . . .
HD H 0.753560 0.320068 0.524705 0.129 Uiso 1 1 calc R U . . .
HE H 0.837836 0.374375 0.546876 0.129 Uiso 1 1 calc R U . . .
C01P C 0.1795(5) 0.0399(3) 0.5358(3) 0.0773(16) Uani 1 1 d . . . . .
H8 H 0.130874 0.069072 0.511796 0.116 Uiso 1 1 calc R U . . .
HF H 0.143581 -0.000745 0.538431 0.116 Uiso 1 1 calc R U . . .
HG H 0.244786 0.034223 0.516598 0.116 Uiso 1 1 calc R U . . .
C01Q C 1.0362(4) 0.3680(3) 0.3982(3) 0.0800(18) Uani 1 1 d . . . . .
H01H H 1.038994 0.406040 0.372962 0.096 Uiso 1 1 calc R U . . .
H01I H 1.067146 0.332716 0.377204 0.096 Uiso 1 1 calc R U . . .
C01R C 0.4646(5) 0.3982(3) 0.3902(4) 0.0462(16) Uani 0.65 1 d D U P A 3
H01J H 0.428296 0.384697 0.424850 0.055 Uiso 0.65 1 calc R U P A 3
H01K H 0.505908 0.436834 0.402091 0.055 Uiso 0.65 1 calc R U P A 3
C01S C 1.1037(5) 0.3786(3) 0.4579(3) 0.0889(19) Uani 1 1 d . . . . .
H01L H 1.178233 0.386838 0.451375 0.133 Uiso 1 1 calc R U . . .
H01M H 1.101180 0.341172 0.483232 0.133 Uiso 1 1 calc R U . . .
H01N H 1.075716 0.414823 0.478102 0.133 Uiso 1 1 calc R U . . .
C01T C 0.5862(6) 0.1332(3) 0.4503(3) 0.096(2) Uani 1 1 d D U . . .
H01O H 0.546673 0.162199 0.474303 0.115 Uiso 0.65 1 calc R U P B 1
H01P H 0.660732 0.128755 0.470781 0.115 Uiso 0.65 1 calc R U P B 1
H01Q H 0.649651 0.152766 0.474236 0.115 Uiso 0.35 1 calc R U P C 2
H01R H 0.522594 0.152776 0.464829 0.115 Uiso 0.35 1 calc R U P C 2
B01U B 0.5459(5) 0.3440(3) 0.3746(3) 0.0616(16) Uani 1 1 d . . . . .
C01V C 0.5267(13) 0.0649(5) 0.4437(6) 0.084(3) Uani 0.65 1 d D U P D 1
H01S H 0.457543 0.068895 0.416973 0.100 Uiso 0.65 1 calc R U P D 1
H01T H 0.572411 0.034786 0.424702 0.100 Uiso 0.65 1 calc R U P D 1
C01X C -0.0288(7) 0.4850(4) 0.7406(4) 0.134(3) Uani 1 1 d . . . . .
H9 H -0.090608 0.513236 0.731599 0.201 Uiso 1 1 calc R U . . .
HH H 0.031150 0.508018 0.763180 0.201 Uiso 1 1 calc R U . . .
HI H -0.048710 0.449538 0.764788 0.201 Uiso 1 1 calc R U . . .
C01Y C 0.3798(7) 0.4128(4) 0.3365(5) 0.075(2) Uani 0.65 1 d D U P A 3
H01U H 0.335247 0.375633 0.323249 0.091 Uiso 0.65 1 calc R U P A 3
H01V H 0.411619 0.430553 0.301860 0.091 Uiso 0.65 1 calc R U P A 3
C01Z C 0.5065(11) 0.0404(5) 0.5028(6) 0.103(4) Uani 0.65 1 d D U P D 1
H01W H 0.470382 -0.000438 0.497362 0.155 Uiso 0.65 1 calc R U P D 1
H01X H 0.460563 0.069914 0.521409 0.155 Uiso 0.65 1 calc R U P D 1
H01Y H 0.574991 0.035463 0.528934 0.155 Uiso 0.65 1 calc R U P D 1
C1 C 0.3128(10) 0.4656(6) 0.3705(6) 0.111(4) Uani 0.65 1 d D U P A 3
H1A H 0.267290 0.445346 0.398079 0.133 Uiso 0.65 1 calc R U P A 3
H1B H 0.362372 0.495539 0.393858 0.133 Uiso 0.65 1 calc R U P A 3
C2 C 0.2485(14) 0.4964(6) 0.3219(7) 0.143(6) Uani 0.65 1 d D U P A 3
H2A H 0.276753 0.487046 0.283967 0.214 Uiso 0.65 1 calc R U P A 3
H2B H 0.250508 0.541895 0.328874 0.214 Uiso 0.65 1 calc R U P A 3
H2C H 0.174143 0.481477 0.319464 0.214 Uiso 0.65 1 calc R U P A 3
C4 C 0.5861(13) 0.0697(8) 0.4709(9) 0.063(4) Uani 0.35 1 d D U P D 2
H4A H 0.613702 0.065697 0.514363 0.076 Uiso 0.35 1 calc R U P D 2
H4B H 0.626417 0.041259 0.446867 0.076 Uiso 0.35 1 calc R U P D 2
C6 C 0.4664(16) 0.0597(12) 0.4586(13) 0.103(8) Uani 0.35 1 d D U P D 2
H6A H 0.446704 0.047815 0.416184 0.154 Uiso 0.35 1 calc R U P D 2
H6B H 0.429166 0.098617 0.466851 0.154 Uiso 0.35 1 calc R U P D 2
H6C H 0.445264 0.026067 0.484682 0.154 Uiso 0.35 1 calc R U P D 2
C3 C 0.4350(15) 0.3784(7) 0.3429(11) 0.091(5) Uani 0.35 1 d D U P A 4
H3A H 0.442696 0.390781 0.300906 0.109 Uiso 0.35 1 calc R U P A 4
H3B H 0.373244 0.349275 0.341877 0.109 Uiso 0.35 1 calc R U P A 4
C7 C 0.3418(15) 0.4729(9) 0.3268(9) 0.104(6) Uani 0.35 1 d D U P A 4
H7A H 0.379079 0.508967 0.310653 0.124 Uiso 0.35 1 calc R U P A 4
H7B H 0.310128 0.445300 0.293499 0.124 Uiso 0.35 1 calc R U P A 4
C5 C 0.4168(16) 0.4353(9) 0.3796(9) 0.117(6) Uani 0.35 1 d D U P A 4
H5A H 0.484457 0.457895 0.393563 0.140 Uiso 0.35 1 calc R U P A 4
H5B H 0.378336 0.425248 0.414413 0.140 Uiso 0.35 1 calc R U P A 4
C8 C 0.2630(15) 0.4924(11) 0.3673(10) 0.091(6) Uani 0.35 1 d D U P A 4
H8A H 0.223051 0.529183 0.350269 0.137 Uiso 0.35 1 calc R U P A 4
H8B H 0.301094 0.502935 0.407156 0.137 Uiso 0.35 1 calc R U P A 4
H8C H 0.212757 0.457776 0.371302 0.137 Uiso 0.35 1 calc R U P A 4


_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
N001 C008 1.438(5) . ?
N001 B01J 1.446(6) . ?
N001 B01L 1.444(6) . ?
N002 C00A 1.448(5) . ?
N002 B01J 1.441(6) . ?
N002 B01M 1.453(6) . ?
N003 C00C 1.444(5) . ?
N003 B01G 1.443(6) . ?
N003 B01K 1.438(6) . ?
N004 C007 1.441(5) . ?
N004 B01L 1.452(6) . ?
N004 B01M 1.450(6) . ?
N005 C009 1.445(5) . ?
N005 B01G 1.433(6) . ?
N005 B01U 1.453(6) . ?
N006 C00G 1.450(5) . ?
N006 B01K 1.444(6) . ?
N006 B01U 1.445(6) . ?
C007 C00B 1.383(5) . ?
C007 C00E 1.380(6) . ?
C008 C00Y 1.377(6) . ?
C008 C014 1.385(6) . ?
C009 C00T 1.371(6) . ?
C009 C00V 1.386(6) . ?
C00A C00L 1.376(6) . ?
C00A C012 1.382(6) . ?
C00B H00C 0.9500 . ?
C00B C017 1.387(6) . ?
C00C C00O 1.379(6) . ?
C00C C00X 1.374(6) . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00D C00I 1.515(6) . ?
C00D C01O 1.517(7) . ?
C00E H00F 0.9500 . ?
C00E C00P 1.380(6) . ?
C00F H00G 0.9500 . ?
C00F C00L 1.380(6) . ?
C00F C01E 1.365(7) . ?
C00G C00K 1.382(6) . ?
C00G C015 1.377(6) . ?
C00H H00H 0.9900 . ?
C00H H00I 0.9900 . ?
C00H C00R 1.547(6) . ?
C00H B01L 1.573(6) . ?
C00I H00J 0.9900 . ?
C00I H00L 0.9900 . ?
C00I C00N 1.544(6) . ?
C00J H00M 0.9500 . ?
C00J C00P 1.357(7) . ?
C00J C017 1.372(7) . ?
C00K H00K 0.9500 . ?
C00K C013 1.390(6) . ?
C00L H00N 0.9500 . ?
C00M H00P 0.9900 . ?
C00M H00Q 0.9900 . ?
C00M C019 1.525(7) . ?
C00M B01M 1.564(7) . ?
C00N H00R 0.9900 . ?
C00N H00Y 0.9900 . ?
C00N B01J 1.581(6) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.384(6) . ?
C00P H00Z 0.9500 . ?
C00Q H00 0.9900 . ?
C00Q H 0.9900 . ?
C00Q C00R 1.507(6) . ?
C00Q C01P 1.506(7) . ?
C00R H1 0.9900 . ?
C00R HA 0.9900 . ?
C00S H00S 0.9500 . ?
C00S C00W 1.378(7) . ?
C00T H00T 0.9500 . ?
C00T C01D 1.383(6) . ?
C00U H00U 0.9500 . ?
C00U C010 1.364(7) . ?
C00U C013 1.371(7) . ?
C00V H00V 0.9500 . ?
C00V C01B 1.377(6) . ?
C00W H00W 0.9500 . ?
C00W C01C 1.358(7) . ?
C00X H00X 0.9500 . ?
C00X C01C 1.387(6) . ?
C00Y H2 0.9500 . ?
C00Y C016 1.389(7) . ?
C00Z H00A 0.9900 . ?
C00Z H00B 0.9900 . ?
C00Z C01A 1.572(6) . ?
C00Z C01Q 1.480(7) . ?
C010 H010 0.9500 . ?
C010 C015 1.387(7) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 B01K 1.577(7) . ?
C011 C01T 1.511(8) . ?
C012 H012 0.9500 . ?
C012 C01I 1.379(7) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01H 1.380(7) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01F 1.379(8) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01B 1.379(7) . ?
C018 C01D 1.363(7) . ?
C019 H01Z 0.9900 . ?
C019 HB 0.9900 . ?
C019 C01N 1.504(7) . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01A B01G 1.574(6) . ?
C01B H01E 0.9500 . ?
C01C H01F 0.9500 . ?
C01D H01G 0.9500 . ?
C01E H01 0.9500 . ?
C01E C01I 1.374(8) . ?
C01F H3 0.9500 . ?
C01F C01H 1.373(8) . ?
C01H H4 0.9500 . ?
C01I H5 0.9500 . ?
C01N H6 0.9900 . ?
C01N HC 0.9900 . ?
C01N C01X 1.504(9) . ?
C01O H7 0.9800 . ?
C01O HD 0.9800 . ?
C01O HE 0.9800 . ?
C01P H8 0.9800 . ?
C01P HF 0.9800 . ?
C01P HG 0.9800 . ?
C01Q H01H 0.9900 . ?
C01Q H01I 0.9900 . ?
C01Q C01S 1.500(8) . ?
C01R H01J 0.9900 . ?
C01R H01K 0.9900 . ?
C01R B01U 1.608(10) . ?
C01R C01Y 1.527(10) . ?
C01S H01L 0.9800 . ?
C01S H01M 0.9800 . ?
C01S H01N 0.9800 . ?
C01T H01O 0.9900 . ?
C01T H01P 0.9900 . ?
C01T H01Q 0.9900 . ?
C01T H01R 0.9900 . ?
C01T C01V 1.633(12) . ?
C01T C4 1.429(17) . ?
B01U C3 1.65(2) . ?
C01V H01S 0.9900 . ?
C01V H01T 0.9900 . ?
C01V C01Z 1.471(14) . ?
C01X H9 0.9800 . ?
C01X HH 0.9800 . ?
C01X HI 0.9800 . ?
C01Y H01U 0.9900 . ?
C01Y H01V 0.9900 . ?
C01Y C1 1.647(10) . ?
C01Z H01W 0.9800 . ?
C01Z H01X 0.9800 . ?
C01Z H01Y 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.425(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C6 1.51(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.495(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.622(12) . ?
C7 C8 1.481(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C008 N001 B01J 118.8(3) . . ?
C008 N001 B01L 117.8(3) . . ?
B01L N001 B01J 123.3(4) . . ?
C00A N002 B01M 118.0(3) . . ?
B01J N002 C00A 118.1(3) . . ?
B01J N002 B01M 123.9(4) . . ?
B01G N003 C00C 118.1(3) . . ?
B01K N003 C00C 118.6(3) . . ?
B01K N003 B01G 123.3(4) . . ?
C007 N004 B01L 118.6(3) . . ?
C007 N004 B01M 117.6(3) . . ?
B01M N004 B01L 123.8(3) . . ?
C009 N005 B01U 118.5(3) . . ?
B01G N005 C009 118.4(3) . . ?
B01G N005 B01U 123.0(4) . . ?
B01K N006 C00G 119.1(4) . . ?
B01K N006 B01U 123.7(4) . . ?
B01U N006 C00G 117.2(3) . . ?
C00B C007 N004 120.7(4) . . ?
C00E C007 N004 120.7(4) . . ?
C00E C007 C00B 118.6(4) . . ?
C00Y C008 N001 121.0(4) . . ?
C00Y C008 C014 119.0(4) . . ?
C014 C008 N001 120.0(4) . . ?
C00T C009 N005 119.7(4) . . ?
C00T C009 C00V 119.0(4) . . ?
C00V C009 N005 121.4(4) . . ?
C00L C00A N002 121.4(4) . . ?
C00L C00A C012 118.9(4) . . ?
C012 C00A N002 119.7(4) . . ?
C007 C00B H00C 119.9 . . ?
C007 C00B C017 120.1(4) . . ?
C017 C00B H00C 119.9 . . ?
C00O C00C N003 122.0(4) . . ?
C00X C00C N003 119.4(4) . . ?
C00X C00C C00O 118.5(4) . . ?
H00D C00D H00E 107.8 . . ?
C00I C00D H00D 109.1 . . ?
C00I C00D H00E 109.1 . . ?
C00I C00D C01O 112.7(5) . . ?
C01O C00D H00D 109.1 . . ?
C01O C00D H00E 109.1 . . ?
C007 C00E H00F 119.7 . . ?
C00P C00E C007 120.7(4) . . ?
C00P C00E H00F 119.7 . . ?
C00L C00F H00G 119.7 . . ?
C01E C00F H00G 119.7 . . ?
C01E C00F C00L 120.6(4) . . ?
C00K C00G N006 119.6(4) . . ?
C015 C00G N006 121.6(4) . . ?
C015 C00G C00K 118.8(4) . . ?
H00H C00H H00I 108.0 . . ?
C00R C00H H00H 109.4 . . ?
C00R C00H H00I 109.4 . . ?
C00R C00H B01L 111.1(3) . . ?
B01L C00H H00H 109.4 . . ?
B01L C00H H00I 109.4 . . ?
C00D C00I H00J 109.0 . . ?
C00D C00I H00L 109.0 . . ?
C00D C00I C00N 113.0(4) . . ?
H00J C00I H00L 107.8 . . ?
C00N C00I H00J 109.0 . . ?
C00N C00I H00L 109.0 . . ?
C00P C00J H00M 120.1 . . ?
C00P C00J C017 119.8(4) . . ?
C017 C00J H00M 120.1 . . ?
C00G C00K H00K 119.8 . . ?
C00G C00K C013 120.5(4) . . ?
C013 C00K H00K 119.8 . . ?
C00A C00L C00F 120.4(4) . . ?
C00A C00L H00N 119.8 . . ?
C00F C00L H00N 119.8 . . ?
H00P C00M H00Q 107.7 . . ?
C019 C00M H00P 108.8 . . ?
C019 C00M H00Q 108.8 . . ?
C019 C00M B01M 114.0(4) . . ?
B01M C00M H00P 108.8 . . ?
B01M C00M H00Q 108.8 . . ?
C00I C00N H00R 108.8 . . ?
C00I C00N H00Y 108.8 . . ?
C00I C00N B01J 113.8(3) . . ?
H00R C00N H00Y 107.7 . . ?
B01J C00N H00R 108.8 . . ?
B01J C00N H00Y 108.8 . . ?
C00C C00O H00O 119.8 . . ?
C00C C00O C00S 120.4(4) . . ?
C00S C00O H00O 119.8 . . ?
C00E C00P H00Z 119.7 . . ?
C00J C00P C00E 120.5(5) . . ?
C00J C00P H00Z 119.7 . . ?
H00 C00Q H 107.8 . . ?
C00R C00Q H00 109.0 . . ?
C00R C00Q H 109.0 . . ?
C01P C00Q H00 109.0 . . ?
C01P C00Q H 109.0 . . ?
C01P C00Q C00R 112.9(4) . . ?
C00H C00R H1 108.6 . . ?
C00H C00R HA 108.6 . . ?
C00Q C00R C00H 114.7(4) . . ?
C00Q C00R H1 108.6 . . ?
C00Q C00R HA 108.6 . . ?
H1 C00R HA 107.6 . . ?
C00O C00S H00S 119.9 . . ?
C00W C00S C00O 120.2(5) . . ?
C00W C00S H00S 119.9 . . ?
C009 C00T H00T 119.5 . . ?
C009 C00T C01D 121.0(4) . . ?
C01D C00T H00T 119.5 . . ?
C010 C00U H00U 120.3 . . ?
C010 C00U C013 119.4(5) . . ?
C013 C00U H00U 120.3 . . ?
C009 C00V H00V 120.1 . . ?
C01B C00V C009 119.8(5) . . ?
C01B C00V H00V 120.1 . . ?
C00S C00W H00W 120.1 . . ?
C01C C00W C00S 119.9(4) . . ?
C01C C00W H00W 120.1 . . ?
C00C C00X H00X 119.4 . . ?
C00C C00X C01C 121.1(5) . . ?
C01C C00X H00X 119.4 . . ?
C008 C00Y H2 119.9 . . ?
C008 C00Y C016 120.2(5) . . ?
C016 C00Y H2 119.9 . . ?
H00A C00Z H00B 107.6 . . ?
C01A C00Z H00A 108.7 . . ?
C01A C00Z H00B 108.7 . . ?
C01Q C00Z H00A 108.7 . . ?
C01Q C00Z H00B 108.7 . . ?
C01Q C00Z C01A 114.3(4) . . ?
C00U C010 H010 119.5 . . ?
C00U C010 C015 120.9(5) . . ?
C015 C010 H010 119.5 . . ?
H01A C011 H01B 107.2 . . ?
B01K C011 H01A 107.9 . . ?
B01K C011 H01B 107.9 . . ?
C01T C011 H01A 107.9 . . ?
C01T C011 H01B 107.9 . . ?
C01T C011 B01K 117.7(4) . . ?
C00A C012 H012 119.8 . . ?
C01I C012 C00A 120.3(4) . . ?
C01I C012 H012 119.8 . . ?
C00K C013 H013 119.9 . . ?
C00U C013 C00K 120.2(5) . . ?
C00U C013 H013 119.9 . . ?
C008 C014 H014 119.7 . . ?
C01H C014 C008 120.6(5) . . ?
C01H C014 H014 119.7 . . ?
C00G C015 C010 120.2(5) . . ?
C00G C015 H015 119.9 . . ?
C010 C015 H015 119.9 . . ?
C00Y C016 H016 119.8 . . ?
C01F C016 C00Y 120.5(5) . . ?
C01F C016 H016 119.8 . . ?
C00B C017 H017 119.9 . . ?
C00J C017 C00B 120.3(4) . . ?
C00J C017 H017 119.9 . . ?
C01B C018 H018 120.1 . . ?
C01D C018 H018 120.1 . . ?
C01D C018 C01B 119.8(5) . . ?
C00M C019 H01Z 108.7 . . ?
C00M C019 HB 108.7 . . ?
H01Z C019 HB 107.6 . . ?
C01N C019 C00M 114.3(5) . . ?
C01N C019 H01Z 108.7 . . ?
C01N C019 HB 108.7 . . ?
C00Z C01A H01C 109.6 . . ?
C00Z C01A H01D 109.6 . . ?
C00Z C01A B01G 110.4(4) . . ?
H01C C01A H01D 108.1 . . ?
B01G C01A H01C 109.6 . . ?
B01G C01A H01D 109.6 . . ?
C00V C01B C018 120.5(5) . . ?
C00V C01B H01E 119.7 . . ?
C018 C01B H01E 119.7 . . ?
C00W C01C C00X 119.9(5) . . ?
C00W C01C H01F 120.1 . . ?
C00X C01C H01F 120.1 . . ?
C00T C01D H01G 120.1 . . ?
C018 C01D C00T 119.8(5) . . ?
C018 C01D H01G 120.1 . . ?
C00F C01E H01 120.3 . . ?
C00F C01E C01I 119.4(5) . . ?
C01I C01E H01 120.3 . . ?
C016 C01F H3 120.3 . . ?
C01H C01F C016 119.4(5) . . ?
C01H C01F H3 120.3 . . ?
N003 B01G C01A 121.3(4) . . ?
N005 B01G N003 117.0(4) . . ?
N005 B01G C01A 121.6(4) . . ?
C014 C01H H4 119.8 . . ?
C01F C01H C014 120.3(5) . . ?
C01F C01H H4 119.8 . . ?
C012 C01I H5 119.8 . . ?
C01E C01I C012 120.3(5) . . ?
C01E C01I H5 119.8 . . ?
N001 B01J C00N 121.1(4) . . ?
N002 B01J N001 116.6(4) . . ?
N002 B01J C00N 122.2(4) . . ?
N003 B01K N006 116.3(4) . . ?
N003 B01K C011 122.0(4) . . ?
N006 B01K C011 121.7(4) . . ?
N001 B01L N004 116.4(4) . . ?
N001 B01L C00H 122.7(4) . . ?
N004 B01L C00H 120.9(4) . . ?
N002 B01M C00M 121.8(4) . . ?
N004 B01M N002 115.6(4) . . ?
N004 B01M C00M 122.6(4) . . ?
C019 C01N H6 108.4 . . ?
C019 C01N HC 108.4 . . ?
C019 C01N C01X 115.3(6) . . ?
H6 C01N HC 107.5 . . ?
C01X C01N H6 108.4 . . ?
C01X C01N HC 108.4 . . ?
C00D C01O H7 109.5 . . ?
C00D C01O HD 109.5 . . ?
C00D C01O HE 109.5 . . ?
H7 C01O HD 109.5 . . ?
H7 C01O HE 109.5 . . ?
HD C01O HE 109.5 . . ?
C00Q C01P H8 109.5 . . ?
C00Q C01P HF 109.5 . . ?
C00Q C01P HG 109.5 . . ?
H8 C01P HF 109.5 . . ?
H8 C01P HG 109.5 . . ?
HF C01P HG 109.5 . . ?
C00Z C01Q H01H 109.0 . . ?
C00Z C01Q H01I 109.0 . . ?
C00Z C01Q C01S 113.0(5) . . ?
H01H C01Q H01I 107.8 . . ?
C01S C01Q H01H 109.0 . . ?
C01S C01Q H01I 109.0 . . ?
H01J C01R H01K 107.9 . . ?
B01U C01R H01J 109.2 . . ?
B01U C01R H01K 109.2 . . ?
C01Y C01R H01J 109.2 . . ?
C01Y C01R H01K 109.2 . . ?
C01Y C01R B01U 111.9(7) . . ?
C01Q C01S H01L 109.5 . . ?
C01Q C01S H01M 109.5 . . ?
C01Q C01S H01N 109.5 . . ?
H01L C01S H01M 109.5 . . ?
H01L C01S H01N 109.5 . . ?
H01M C01S H01N 109.5 . . ?
C011 C01T H01O 110.4 . . ?
C011 C01T H01P 110.4 . . ?
C011 C01T H01Q 104.9 . . ?
C011 C01T H01R 104.9 . . ?
C011 C01T C01V 106.5(6) . . ?
H01O C01T H01P 108.6 . . ?
H01Q C01T H01R 105.8 . . ?
C01V C01T H01O 110.4 . . ?
C01V C01T H01P 110.4 . . ?
C4 C01T C011 129.4(9) . . ?
C4 C01T H01Q 104.9 . . ?
C4 C01T H01R 104.9 . . ?
N005 B01U C01R 119.7(5) . . ?
N005 B01U C3 119.1(8) . . ?
N006 B01U N005 115.9(4) . . ?
N006 B01U C01R 124.1(5) . . ?
N006 B01U C3 111.8(7) . . ?
C01T C01V H01S 109.4 . . ?
C01T C01V H01T 109.4 . . ?
H01S C01V H01T 108.0 . . ?
C01Z C01V C01T 111.3(9) . . ?
C01Z C01V H01S 109.4 . . ?
C01Z C01V H01T 109.4 . . ?
C01N C01X H9 109.5 . . ?
C01N C01X HH 109.5 . . ?
C01N C01X HI 109.5 . . ?
H9 C01X HH 109.5 . . ?
H9 C01X HI 109.5 . . ?
HH C01X HI 109.5 . . ?
C01R C01Y H01U 112.4 . . ?
C01R C01Y H01V 112.4 . . ?
C01R C01Y C1 96.9(8) . . ?
H01U C01Y H01V 109.9 . . ?
C1 C01Y H01U 112.4 . . ?
C1 C01Y H01V 112.4 . . ?
C01V C01Z H01W 109.5 . . ?
C01V C01Z H01X 109.5 . . ?
C01V C01Z H01Y 109.5 . . ?
H01W C01Z H01X 109.5 . . ?
H01W C01Z H01Y 109.5 . . ?
H01X C01Z H01Y 109.5 . . ?
C01Y C1 H1A 111.1 . . ?
C01Y C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 C01Y 103.5(10) . . ?
C2 C1 H1A 111.1 . . ?
C2 C1 H1B 111.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01T C4 H4A 112.4 . . ?
C01T C4 H4B 112.4 . . ?
C01T C4 C6 96.7(14) . . ?
H4A C4 H4B 110.0 . . ?
C6 C4 H4A 112.4 . . ?
C6 C4 H4B 112.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B01U C3 H3A 110.2 . . ?
B01U C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C5 C3 B01U 107.7(15) . . ?
C5 C3 H3A 110.2 . . ?
C5 C3 H3B 110.2 . . ?
H7A C7 H7B 110.4 . . ?
C5 C7 H7A 113.0 . . ?
C5 C7 H7B 113.0 . . ?
C8 C7 H7A 113.0 . . ?
C8 C7 H7B 113.0 . . ?
C8 C7 C5 93.7(12) . . ?
C3 C5 C7 96.7(13) . . ?
C3 C5 H5A 112.4 . . ?
C3 C5 H5B 112.4 . . ?
C7 C5 H5A 112.4 . . ?
C7 C5 H5B 112.4 . . ?
H5A C5 H5B 110.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
N001 C008 C00Y C016 -178.1(4) . . . . ?
N001 C008 C014 C01H 178.5(4) . . . . ?
N002 C00A C00L C00F -179.7(4) . . . . ?
N002 C00A C012 C01I 179.2(4) . . . . ?
N003 C00C C00O C00S 177.5(4) . . . . ?
N003 C00C C00X C01C -178.5(4) . . . . ?
N004 C007 C00B C017 -178.7(4) . . . . ?
N004 C007 C00E C00P 179.8(4) . . . . ?
N005 C009 C00T C01D -178.4(4) . . . . ?
N005 C009 C00V C01B 178.6(4) . . . . ?
N005 B01U C3 C5 -91.3(15) . . . . ?
N006 C00G C00K C013 179.5(4) . . . . ?
N006 C00G C015 C010 179.9(4) . . . . ?
N006 B01U C3 C5 129.1(13) . . . . ?
C007 N004 B01L N001 -175.4(3) . . . . ?
C007 N004 B01L C00H 6.4(6) . . . . ?
C007 N004 B01M N002 179.1(3) . . . . ?
C007 N004 B01M C00M 1.7(6) . . . . ?
C007 C00B C017 C00J -1.0(7) . . . . ?
C007 C00E C00P C00J -1.4(7) . . . . ?
C008 N001 B01J N002 178.5(4) . . . . ?
C008 N001 B01J C00N -0.6(6) . . . . ?
C008 N001 B01L N004 176.5(4) . . . . ?
C008 N001 B01L C00H -5.4(6) . . . . ?
C008 C00Y C016 C01F -1.0(7) . . . . ?
C008 C014 C01H C01F 0.3(7) . . . . ?
C009 N005 B01G N003 -174.0(4) . . . . ?
C009 N005 B01G C01A 8.6(6) . . . . ?
C009 N005 B01U N006 171.7(4) . . . . ?
C009 N005 B01U C01R -14.2(7) . . . . ?
C009 N005 B01U C3 33.7(10) . . . . ?
C009 C00T C01D C018 -0.7(7) . . . . ?
C009 C00V C01B C018 0.3(7) . . . . ?
C00A N002 B01J N001 -173.8(3) . . . . ?
C00A N002 B01J C00N 5.3(6) . . . . ?
C00A N002 B01M N004 175.1(3) . . . . ?
C00A N002 B01M C00M -7.5(6) . . . . ?
C00A C012 C01I C01E -0.1(8) . . . . ?
C00B C007 C00E C00P -0.1(6) . . . . ?
C00C N003 B01G N005 -176.2(4) . . . . ?
C00C N003 B01G C01A 1.2(6) . . . . ?
C00C N003 B01K N006 171.2(4) . . . . ?
C00C N003 B01K C011 -9.1(6) . . . . ?
C00C C00O C00S C00W 1.4(7) . . . . ?
C00C C00X C01C C00W 0.6(8) . . . . ?
C00D C00I C00N B01J -178.0(4) . . . . ?
C00E C007 C00B C017 1.3(6) . . . . ?
C00F C01E C01I C012 0.4(8) . . . . ?
C00G N006 B01K N003 -174.7(4) . . . . ?
C00G N006 B01K C011 5.6(6) . . . . ?
C00G N006 B01U N005 -177.8(4) . . . . ?
C00G N006 B01U C01R 8.4(8) . . . . ?
C00G N006 B01U C3 -36.9(10) . . . . ?
C00G C00K C013 C00U 1.2(7) . . . . ?
C00I C00N B01J N001 86.4(5) . . . . ?
C00I C00N B01J N002 -92.7(5) . . . . ?
C00K C00G C015 C010 0.3(7) . . . . ?
C00L C00A C012 C01I 0.2(7) . . . . ?
C00L C00F C01E C01I -0.9(8) . . . . ?
C00M C019 C01N C01X -179.2(6) . . . . ?
C00O C00C C00X C01C 0.7(7) . . . . ?
C00O C00S C00W C01C 0.0(8) . . . . ?
C00P C00J C017 C00B -0.5(7) . . . . ?
C00R C00H B01L N001 -97.6(5) . . . . ?
C00R C00H B01L N004 80.4(5) . . . . ?
C00S C00W C01C C00X -1.0(8) . . . . ?
C00T C009 C00V C01B -0.7(7) . . . . ?
C00U C010 C015 C00G 0.0(8) . . . . ?
C00V C009 C00T C01D 0.9(7) . . . . ?
C00X C00C C00O C00S -1.8(7) . . . . ?
C00Y C008 C014 C01H -1.0(7) . . . . ?
C00Y C016 C01F C01H 0.3(8) . . . . ?
C00Z C01A B01G N003 -84.4(5) . . . . ?
C00Z C01A B01G N005 92.9(5) . . . . ?
C010 C00U C013 C00K -0.8(8) . . . . ?
C011 C01T C01V C01Z -171.1(11) . . . . ?
C011 C01T C4 C6 -84.5(18) . . . . ?
C012 C00A C00L C00F -0.8(7) . . . . ?
C013 C00U C010 C015 0.2(8) . . . . ?
C014 C008 C00Y C016 1.4(6) . . . . ?
C015 C00G C00K C013 -0.9(7) . . . . ?
C016 C01F C01H C014 0.1(8) . . . . ?
C017 C00J C00P C00E 1.7(7) . . . . ?
C019 C00M B01M N002 -95.2(5) . . . . ?
C019 C00M B01M N004 82.0(5) . . . . ?
C01A C00Z C01Q C01S -178.0(5) . . . . ?
C01B C018 C01D C00T 0.2(8) . . . . ?
C01D C018 C01B C00V -0.1(8) . . . . ?
C01E C00F C00L C00A 1.1(7) . . . . ?
B01G N003 C00C C00O -78.3(5) . . . . ?
B01G N003 C00C C00X 100.9(5) . . . . ?
B01G N003 B01K N006 -6.0(6) . . . . ?
B01G N003 B01K C011 173.7(4) . . . . ?
B01G N005 C009 C00T 89.9(5) . . . . ?
B01G N005 C009 C00V -89.4(5) . . . . ?
B01G N005 B01U N006 -9.6(7) . . . . ?
B01G N005 B01U C01R 164.5(5) . . . . ?
B01G N005 B01U C3 -147.6(9) . . . . ?
B01J N001 C008 C00Y -96.8(5) . . . . ?
B01J N001 C008 C014 83.7(5) . . . . ?
B01J N001 B01L N004 -3.1(6) . . . . ?
B01J N001 B01L C00H 175.0(4) . . . . ?
B01J N002 C00A C00L -86.9(5) . . . . ?
B01J N002 C00A C012 94.2(5) . . . . ?
B01J N002 B01M N004 -4.7(5) . . . . ?
B01J N002 B01M C00M 172.7(4) . . . . ?
B01K N003 C00C C00O 104.4(5) . . . . ?
B01K N003 C00C C00X -76.4(5) . . . . ?
B01K N003 B01G N005 0.9(6) . . . . ?
B01K N003 B01G C01A 178.3(4) . . . . ?
B01K N006 C00G C00K 99.3(5) . . . . ?
B01K N006 C00G C015 -80.2(5) . . . . ?
B01K N006 B01U N005 4.1(7) . . . . ?
B01K N006 B01U C01R -169.7(5) . . . . ?
B01K N006 B01U C3 145.0(9) . . . . ?
B01K C011 C01T C01V 164.1(7) . . . . ?
B01K C011 C01T C4 -167.7(10) . . . . ?
B01L N001 C008 C00Y 83.6(5) . . . . ?
B01L N001 C008 C014 -95.9(5) . . . . ?
B01L N001 B01J N002 -1.9(6) . . . . ?
B01L N001 B01J C00N 179.0(4) . . . . ?
B01L N004 C007 C00B -103.9(5) . . . . ?
B01L N004 C007 C00E 76.2(5) . . . . ?
B01L N004 B01M N002 -0.9(6) . . . . ?
B01L N004 B01M C00M -178.3(4) . . . . ?
B01L C00H C00R C00Q -172.6(4) . . . . ?
B01M N002 C00A C00L 93.3(5) . . . . ?
B01M N002 C00A C012 -85.7(5) . . . . ?
B01M N002 B01J N001 6.1(6) . . . . ?
B01M N002 B01J C00N -174.8(4) . . . . ?
B01M N004 C007 C00B 76.2(5) . . . . ?
B01M N004 C007 C00E -103.8(4) . . . . ?
B01M N004 B01L N001 4.6(6) . . . . ?
B01M N004 B01L C00H -173.6(4) . . . . ?
B01M C00M C019 C01N -176.5(5) . . . . ?
C01O C00D C00I C00N -179.3(4) . . . . ?
C01P C00Q C00R C00H 179.5(4) . . . . ?
C01Q C00Z C01A B01G 173.5(5) . . . . ?
C01R C01Y C1 C2 164.6(11) . . . . ?
C01T C011 B01K N003 102.4(6) . . . . ?
C01T C011 B01K N006 -78.0(6) . . . . ?
B01U N005 C009 C00T -91.3(5) . . . . ?
B01U N005 C009 C00V 89.3(5) . . . . ?
B01U N005 B01G N003 7.3(6) . . . . ?
B01U N005 B01G C01A -170.1(4) . . . . ?
B01U N006 C00G C00K -78.9(5) . . . . ?
B01U N006 C00G C015 101.6(5) . . . . ?
B01U N006 B01K N003 3.3(6) . . . . ?
B01U N006 B01K C011 -176.4(5) . . . . ?
B01U C01R C01Y C1 177.6(7) . . . . ?
B01U C3 C5 C7 157.5(12) . . . . ?
C01Y C01R B01U N005 95.6(7) . . . . ?
C01Y C01R B01U N006 -90.9(8) . . . . ?
C8 C7 C5 C3 136.1(18) . . . . ?

_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_BVW100
_database_code_depnum_ccdc_archive 'CCDC 2284380'
loop_
_audit_author_name
_audit_author_address
'PRADIP KUMAR MONDAL'
;Elettra Sincrotrone Trieste
Italy
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 B3 N3'
_chemical_formula_weight         435.02

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 0.0014 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   6.1370(12)
_cell_length_b                   22.026(4)
_cell_length_c                   29.481(6)
_cell_angle_alpha                74.71(3)
_cell_angle_beta                 89.58(3)
_cell_angle_gamma                89.48(3)
_cell_volume                     3843.9(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4021
_cell_measurement_theta_min      1.1
_cell_measurement_theta_max      24.5

_exptl_crystal_description       Plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_measurement_device_type  
;
'Huber Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47301
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.705
_diffrn_reflns_theta_max         25.915
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             15362
_reflns_number_gt                10895
_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_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra Synchrotron - XRD1 BL'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1494P)²+21.0779P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15362
_refine_ls_number_parameters     911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1302
_refine_ls_wR_factor_ref         0.3936
_refine_ls_wR_factor_gt          0.3758
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
N001 N 0.5785(8) 0.0726(2) 0.20144(16) 0.0347(10) Uani 1 1 d . . . . .
N002 N 0.6281(8) 0.0767(2) 0.11757(16) 0.0337(10) Uani 1 1 d . . . . .
N003 N 0.5031(8) -0.0206(2) 0.17378(16) 0.0367(10) Uani 1 1 d . . . . .
N004 N 0.8406(8) 0.5728(2) 0.20027(16) 0.0342(10) Uani 1 1 d . . . . .
N005 N 0.8328(8) 0.5772(2) 0.11626(17) 0.0370(10) Uani 1 1 d . . . . .
N006 N 0.9071(8) 0.4773(2) 0.17472(17) 0.0363(10) Uani 1 1 d . . . . .
N007 N 0.1686(8) 0.8221(2) 0.46061(17) 0.0371(11) Uani 1 1 d . . . . .
N008 N 0.2061(8) 0.7092(2) 0.46589(17) 0.0365(10) Uani 1 1 d . . . . .
N009 N 0.0477(8) 0.7440(2) 0.53184(16) 0.0374(11) Uani 1 1 d . . . . .
C00A C 0.5825(9) 0.1038(2) 0.23890(19) 0.0338(11) Uani 1 1 d . . . . .
C00B C 0.9944(10) 0.6403(2) 0.2462(2) 0.0383(12) Uani 1 1 d . . . . .
H00B H 1.126153 0.641777 0.228792 0.046 Uiso 1 1 calc R U . . .
C00C C 0.6691(9) 0.1121(2) 0.0695(2) 0.0345(12) Uani 1 1 d . . . . .
C00D C 0.4531(10) -0.0873(3) 0.1841(2) 0.0386(13) Uani 1 1 d . . . . .
C00E C -0.0286(10) 0.7290(2) 0.5802(2) 0.0386(13) Uani 1 1 d . . . . .
C00F C 0.7534(10) 0.1763(2) 0.1479(2) 0.0368(12) Uani 1 1 d . . . . .
H00F H 0.768142 0.181611 0.180447 0.044 Uiso 1 1 calc R U . . .
C00G C 0.8701(10) 0.1081(3) 0.0483(2) 0.0404(13) Uani 1 1 d . . . . .
H00G H 0.982884 0.082612 0.065667 0.048 Uiso 1 1 calc R U . . .
C00H C 0.8211(10) 0.6053(2) 0.2371(2) 0.0362(12) Uani 1 1 d . . . . .
C00I C 0.4659(10) 0.6301(3) 0.4518(2) 0.0422(13) Uani 1 1 d . . . . .
H00I H 0.571600 0.644054 0.470085 0.051 Uiso 1 1 calc R U . . .
C00J C 0.9527(10) 0.4096(2) 0.1866(2) 0.0379(12) Uani 1 1 d . . . . .
C00K C 0.5041(10) 0.1495(2) 0.0435(2) 0.0371(12) Uani 1 1 d . . . . .
H00K H 0.366080 0.152504 0.057635 0.045 Uiso 1 1 calc R U . . .
C00L C 0.9960(10) 0.6475(2) 0.0452(2) 0.0376(12) Uani 1 1 d . . . . .
H00L H 1.127370 0.647538 0.062074 0.045 Uiso 1 1 calc R U . . .
C00M C 0.5835(11) 0.1618(3) 0.3123(2) 0.0432(14) Uani 1 1 d . . . . .
H00M H 0.583453 0.181287 0.337425 0.052 Uiso 1 1 calc R U . . .
C00N C 0.9779(11) 0.6729(3) 0.2801(2) 0.0448(14) Uani 1 1 d . . . . .
H00N H 1.097796 0.696508 0.286254 0.054 Uiso 1 1 calc R U . . .
C00O C 0.2000(10) 0.8872(2) 0.4348(2) 0.0372(12) Uani 1 1 d . . . . .
C00P C 0.7863(10) 0.3674(3) 0.2023(2) 0.0395(13) Uani 1 1 d . . . . .
H00P H 0.643067 0.382295 0.205814 0.047 Uiso 1 1 calc R U . . .
C00Q C 1.1627(11) 0.3880(3) 0.1819(2) 0.0450(14) Uani 1 1 d . . . . .
H00Q H 1.278363 0.416957 0.171855 0.054 Uiso 1 1 calc R U . . .
C00R C 0.9828(10) 0.6818(3) -0.0015(2) 0.0424(13) Uani 1 1 d . . . . .
H00R H 1.104891 0.705191 -0.016427 0.051 Uiso 1 1 calc R U . . .
C00S C 0.3729(10) 0.7939(3) 0.3904(2) 0.0407(13) Uani 1 1 d . . . . .
H00S H 0.352532 0.840488 0.378484 0.049 Uiso 1 1 calc R U . . .
C00T C 0.2493(10) -0.1065(3) 0.1737(2) 0.0433(14) Uani 1 1 d . . . . .
H00T H 0.141379 -0.076296 0.159791 0.052 Uiso 1 1 calc R U . . .
C00U C 0.7017(10) 0.6791(2) 0.1440(2) 0.0387(12) Uani 1 1 d . . . . .
H00U H 0.687238 0.685977 0.176096 0.046 Uiso 1 1 calc R U . . .
C00V C -0.0348(10) 0.8668(3) 0.5247(2) 0.0414(13) Uani 1 1 d . . . . .
H00V H -0.069566 0.900262 0.495446 0.050 Uiso 1 1 calc R U . . .
C00W C 0.2607(10) 0.6591(2) 0.4444(2) 0.0366(12) Uani 1 1 d . . . . .
C00X C 0.1562(11) 0.5898(3) 0.3977(2) 0.0435(14) Uani 1 1 d . . . . .
H00X H 0.050832 0.576567 0.378985 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.1088(10) 0.6388(2) 0.4175(2) 0.0406(13) Uani 1 1 d . . . . .
H00Y H -0.030113 0.658755 0.412481 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.7654(11) 0.1282(3) 0.3042(2) 0.0415(13) Uani 1 1 d . . . . .
H00Z H 0.890460 0.125206 0.323471 0.050 Uiso 1 1 calc R U . . .
C010 C 0.7943(11) 0.6821(3) -0.0264(2) 0.0451(14) Uani 1 1 d . . . . .
H010 H 0.785915 0.705677 -0.058344 0.054 Uiso 1 1 calc R U . . .
C011 C 0.6297(10) 0.6036(3) 0.2618(2) 0.0408(13) Uani 1 1 d . . . . .
H011 H 0.510274 0.580069 0.255388 0.049 Uiso 1 1 calc R U . . .
C012 C 0.6141(10) 0.6475(3) -0.0045(2) 0.0447(14) Uani 1 1 d . . . . .
H012 H 0.483345 0.647505 -0.021527 0.054 Uiso 1 1 calc R U . . .
C013 C 0.6274(10) 0.6134(3) 0.0421(2) 0.0416(13) Uani 1 1 d . . . . .
H013 H 0.505471 0.589873 0.056967 0.050 Uiso 1 1 calc R U . . .
C014 C 0.7641(10) 0.0988(3) 0.2675(2) 0.0397(13) Uani 1 1 d . . . . .
H014 H 0.887878 0.075309 0.262221 0.048 Uiso 1 1 calc R U . . .
C015 C 0.8197(10) 0.6132(2) 0.0675(2) 0.0369(12) Uani 1 1 d . . . . .
C016 C 0.9061(11) 0.1414(3) 0.0018(2) 0.0441(14) Uani 1 1 d . . . . .
H016 H 1.043770 0.138735 -0.012527 0.053 Uiso 1 1 calc R U . . .
C017 C 0.0380(10) 0.9197(2) 0.4046(2) 0.0397(13) Uani 1 1 d . . . . .
H017 H -0.094464 0.899326 0.401313 0.048 Uiso 1 1 calc R U . . .
C018 C 0.4006(10) 0.1378(3) 0.2473(2) 0.0386(12) Uani 1 1 d . . . . .
H018 H 0.275485 0.141088 0.227981 0.046 Uiso 1 1 calc R U . . .
C019 C 0.5140(10) 0.5804(3) 0.4320(2) 0.0444(14) Uani 1 1 d . . . . .
H019 H 0.653041 0.560494 0.436713 0.053 Uiso 1 1 calc R U . . .
C01A C 0.1108(10) 0.7360(3) 0.6151(2) 0.0409(13) Uani 1 1 d . . . . .
H01X H 0.254080 0.751367 0.607244 0.049 Uiso 1 1 calc R U . . .
C01B C 1.2023(11) 0.3231(3) 0.1920(2) 0.0493(15) Uani 1 1 d . . . . .
H01O H 1.344586 0.307703 0.188242 0.059 Uiso 1 1 calc R U . . .
C01C C 0.9840(11) 0.1837(3) 0.1272(2) 0.0504(16) Uani 1 1 d . . . . .
H01A H 0.978276 0.184978 0.093786 0.076 Uiso 1 1 calc R U . . .
H01B H 1.074565 0.148025 0.143852 0.076 Uiso 1 1 calc R U . . .
H01C H 1.046958 0.222947 0.130787 0.076 Uiso 1 1 calc R U . . .
C01D C 0.7424(11) 0.1783(3) -0.0236(2) 0.0440(14) Uani 1 1 d . . . . .
H01D H 0.767621 0.200886 -0.055418 0.053 Uiso 1 1 calc R U . . .
C01E C 0.6088(11) -0.1310(3) 0.2045(2) 0.0420(13) Uani 1 1 d . . . . .
H01E H 0.747621 -0.117536 0.211817 0.050 Uiso 1 1 calc R U . . .
C01F C 0.4068(11) -0.0233(3) 0.2638(2) 0.0424(14) Uani 1 1 d . . . . .
H01F H 0.367354 0.012699 0.277016 0.051 Uiso 1 1 calc R U . . .
C01G C 0.3919(11) 0.9181(3) 0.4393(2) 0.0421(13) Uani 1 1 d . . . . .
H01Y H 0.502448 0.896806 0.460005 0.051 Uiso 1 1 calc R U . . .
C01H C 0.5428(11) 0.1825(3) -0.0031(2) 0.0436(14) Uani 1 1 d . . . . .
H01H H 0.430752 0.207958 -0.020708 0.052 Uiso 1 1 calc R U . . .
C01I C 1.0332(12) 0.2813(3) 0.2076(2) 0.0474(15) Uani 1 1 d . . . . .
H01Q H 1.060199 0.237266 0.214625 0.057 Uiso 1 1 calc R U . . .
C01J C 0.8288(11) 0.3029(3) 0.2129(2) 0.0434(14) Uani 1 1 d . . . . .
H01R H 0.714392 0.273890 0.223972 0.052 Uiso 1 1 calc R U . . .
C01K C 0.3569(11) 0.5601(3) 0.4053(2) 0.0430(14) Uani 1 1 d . . . . .
H01Z H 0.388232 0.525816 0.392311 0.052 Uiso 1 1 calc R U . . .
C01L C 0.9088(12) 0.4786(3) 0.0830(2) 0.0467(15) Uani 1 1 d . . . . .
H01S H 0.824151 0.507710 0.057257 0.056 Uiso 1 1 calc R U . . .
C01M C 0.9340(10) 0.4645(2) 0.2660(2) 0.0400(13) Uani 1 1 d . . . . .
H01U H 1.008123 0.425347 0.262624 0.048 Uiso 1 1 calc R U . . .
C01N C 0.4022(11) 0.1669(3) 0.2839(2) 0.0416(13) Uani 1 1 d . . . . .
H01N H 0.278574 0.190328 0.289329 0.050 Uiso 1 1 calc R U . . .
C01O C -0.2359(11) 0.7057(3) 0.5922(2) 0.0439(14) Uani 1 1 d . . . . .
H01 H -0.331372 0.700275 0.568338 0.053 Uiso 1 1 calc R U . . .
C01P C 0.2040(12) -0.1708(3) 0.1839(2) 0.0508(16) Uani 1 1 d . . . . .
H01P H 0.064580 -0.184513 0.177072 0.061 Uiso 1 1 calc R U . . .
C01Q C 0.6189(11) 0.7835(3) 0.3976(2) 0.0505(15) Uani 1 1 d . . . . .
H1 H 0.651143 0.738294 0.406678 0.076 Uiso 1 1 calc R U . . .
H H 0.667150 0.802298 0.422431 0.076 Uiso 1 1 calc R U . . .
HA H 0.695680 0.803386 0.368221 0.076 Uiso 1 1 calc R U . . .
C01R C 0.0714(12) 0.9822(3) 0.3792(2) 0.0472(15) Uani 1 1 d . . . . .
H2 H -0.039862 1.004335 0.359106 0.057 Uiso 1 1 calc R U . . .
C01S C -0.3055(11) 0.6903(3) 0.6385(2) 0.0454(14) Uani 1 1 d . . . . .
H3 H -0.448259 0.674492 0.646294 0.055 Uiso 1 1 calc R U . . .
C01T C 0.5637(12) -0.1952(3) 0.2145(2) 0.0495(15) Uani 1 1 d . . . . .
H01T H 0.671784 -0.225298 0.228510 0.059 Uiso 1 1 calc R U . . .
C01U C -0.1671(11) 0.6979(3) 0.6736(2) 0.0461(14) Uani 1 1 d . . . . .
H4 H -0.214893 0.687792 0.705435 0.055 Uiso 1 1 calc R U . . .
C01V C 0.5649(11) -0.0205(3) 0.0829(2) 0.0416(13) Uani 1 1 d . . . . .
H01V H 0.664408 0.006840 0.059243 0.050 Uiso 1 1 calc R U . . .
C01W C 0.7823(12) 0.6710(3) 0.3055(2) 0.0466(15) Uani 1 1 d . . . . .
H01W H 0.769131 0.693445 0.328869 0.056 Uiso 1 1 calc R U . . .
C01X C 0.6118(12) 0.2311(3) 0.1218(3) 0.0517(16) Uani 1 1 d . . . . .
H01G H 0.671421 0.270555 0.125797 0.078 Uiso 1 1 calc R U . . .
H01I H 0.463156 0.225667 0.134531 0.078 Uiso 1 1 calc R U . . .
H01J H 0.609625 0.232607 0.088331 0.078 Uiso 1 1 calc R U . . .
C01Y C 0.5800(12) -0.0596(3) 0.2968(2) 0.0508(16) Uani 1 1 d . . . . .
H01K H 0.601480 -0.101069 0.291059 0.076 Uiso 1 1 calc R U . . .
H01L H 0.533005 -0.064718 0.329421 0.076 Uiso 1 1 calc R U . . .
H01M H 0.717249 -0.036310 0.291214 0.076 Uiso 1 1 calc R U . . .
C01Z C 0.2651(12) 1.0123(3) 0.3831(2) 0.0507(16) Uani 1 1 d . . . . .
H5 H 0.289064 1.054260 0.365042 0.061 Uiso 1 1 calc R U . . .
C020 C 0.6096(11) 0.6364(3) 0.2965(2) 0.0473(15) Uani 1 1 d . . . . .
H020 H 0.477377 0.634700 0.313780 0.057 Uiso 1 1 calc R U . . .
C021 C -0.2513(11) 0.8566(3) 0.5524(2) 0.0487(15) Uani 1 1 d . . . . .
H02Z H -0.223896 0.832446 0.584879 0.073 Uiso 1 1 calc R U . . .
HB H -0.351904 0.833355 0.537605 0.073 Uiso 1 1 calc R U . . .
HC H -0.315815 0.897482 0.552292 0.073 Uiso 1 1 calc R U . . .
C022 C 0.6610(12) -0.0872(3) 0.0897(2) 0.0477(15) Uani 1 1 d . . . . .
H02A H 0.558343 -0.118267 0.107762 0.072 Uiso 1 1 calc R U . . .
H02B H 0.799113 -0.090593 0.106670 0.072 Uiso 1 1 calc R U . . .
H02C H 0.686735 -0.095130 0.058873 0.072 Uiso 1 1 calc R U . . .
C023 C 0.8443(12) 0.7330(3) 0.1164(3) 0.0504(16) Uani 1 1 d . . . . .
H02J H 0.843322 0.733887 0.083026 0.076 Uiso 1 1 calc R U . . .
H02K H 0.993827 0.726726 0.128261 0.076 Uiso 1 1 calc R U . . .
H02L H 0.787064 0.773048 0.120321 0.076 Uiso 1 1 calc R U . . .
C024 C 0.4732(10) 0.6861(3) 0.1245(3) 0.0487(15) Uani 1 1 d . . . . .
H02M H 0.410948 0.726366 0.126578 0.073 Uiso 1 1 calc R U . . .
H02N H 0.383069 0.651561 0.142755 0.073 Uiso 1 1 calc R U . . .
H02O H 0.477432 0.684717 0.091548 0.073 Uiso 1 1 calc R U . . .
C025 C 0.0998(11) 0.6211(3) 0.5454(2) 0.0451(14) Uani 1 1 d . . . . .
H025 H -0.006626 0.623396 0.570743 0.054 Uiso 1 1 calc R U . . .
C026 C 0.3447(12) -0.0138(3) 0.0577(2) 0.0511(16) Uani 1 1 d . . . . .
H02D H 0.354221 -0.033119 0.031351 0.077 Uiso 1 1 calc R U . . .
H02E H 0.307288 0.030890 0.045830 0.077 Uiso 1 1 calc R U . . .
H02F H 0.231935 -0.034966 0.079824 0.077 Uiso 1 1 calc R U . . .
C027 C 0.3639(13) -0.2146(3) 0.2040(2) 0.0540(18) Uani 1 1 d . . . . .
H027 H 0.333962 -0.258318 0.210560 0.065 Uiso 1 1 calc R U . . .
C028 C 0.4226(12) 0.9805(3) 0.4136(2) 0.0487(15) Uani 1 1 d . . . . .
H028 H 0.553914 1.001254 0.417051 0.058 Uiso 1 1 calc R U . . .
B029 B 0.4952(11) 0.0092(3) 0.2121(2) 0.0359(13) Uani 1 1 d . . . . .
B02A B 0.7993(10) 0.6091(3) 0.1525(2) 0.0345(13) Uani 1 1 d . . . . .
B02B B 0.5626(10) 0.0114(3) 0.1255(2) 0.0353(13) Uani 1 1 d . . . . .
C02C C 0.1963(11) -0.0620(3) 0.2682(2) 0.0522(16) Uani 1 1 d . . . . .
H02G H 0.227626 -0.102037 0.260837 0.078 Uiso 1 1 calc R U . . .
H02H H 0.087319 -0.038328 0.246243 0.078 Uiso 1 1 calc R U . . .
H02I H 0.139777 -0.070193 0.300436 0.078 Uiso 1 1 calc R U . . .
C02D C 0.3020(12) 0.7667(3) 0.3497(2) 0.0502(16) Uani 1 1 d . . . . .
H02 H 0.366167 0.791495 0.320202 0.075 Uiso 1 1 calc R U . . .
HD H 0.142734 0.768283 0.347305 0.075 Uiso 1 1 calc R U . . .
HE H 0.351934 0.722870 0.355869 0.075 Uiso 1 1 calc R U . . .
B02E B 0.6497(11) 0.1083(3) 0.1547(2) 0.0351(13) Uani 1 1 d . . . . .
C02F C 0.8046(13) 0.4148(3) 0.0865(3) 0.0580(18) Uani 1 1 d . . . . .
H02P H 0.804174 0.406627 0.055379 0.087 Uiso 1 1 calc R U . . .
H02Q H 0.654524 0.415064 0.098017 0.087 Uiso 1 1 calc R U . . .
H02R H 0.888310 0.381688 0.108343 0.087 Uiso 1 1 calc R U . . .
C02G C 0.1303(12) 0.8968(3) 0.5496(2) 0.0507(15) Uani 1 1 d . . . . .
H6 H 0.067432 0.935131 0.555508 0.076 Uiso 1 1 calc R U . . .
HF H 0.260786 0.907635 0.529874 0.076 Uiso 1 1 calc R U . . .
HG H 0.169666 0.867289 0.579594 0.076 Uiso 1 1 calc R U . . .
C02H C 1.0800(13) 0.4900(3) 0.2983(2) 0.0542(17) Uani 1 1 d . . . . .
H02S H 1.005440 0.524802 0.307056 0.081 Uiso 1 1 calc R U . . .
H02T H 1.216448 0.505085 0.281898 0.081 Uiso 1 1 calc R U . . .
H02U H 1.111911 0.456389 0.326726 0.081 Uiso 1 1 calc R U . . .
C02I C 0.0404(12) 0.7204(3) 0.6618(2) 0.0502(16) Uani 1 1 d . . . . .
H7 H 0.136331 0.725259 0.685759 0.060 Uiso 1 1 calc R U . . .
C02J C 0.7169(12) 0.4424(3) 0.2920(2) 0.0536(16) Uani 1 1 d . . . . .
H02V H 0.747279 0.410344 0.321402 0.080 Uiso 1 1 calc R U . . .
H02W H 0.624078 0.424439 0.272022 0.080 Uiso 1 1 calc R U . . .
H02X H 0.642102 0.478328 0.299092 0.080 Uiso 1 1 calc R U . . .
C02K C 0.0138(13) 0.5689(3) 0.5250(3) 0.0557(17) Uani 1 1 d . . . . .
H8 H 0.114364 0.562503 0.500659 0.084 Uiso 1 1 calc R U . . .
HH H -0.130164 0.580900 0.511190 0.084 Uiso 1 1 calc R U . . .
HI H 0.002019 0.529701 0.550104 0.084 Uiso 1 1 calc R U . . .
C02L C 1.1356(13) 0.4822(4) 0.0630(3) 0.065(2) Uani 1 1 d . . . . .
H02Y H 1.231477 0.453321 0.085234 0.097 Uiso 1 1 calc R U . . .
HJ H 1.189540 0.525307 0.057499 0.097 Uiso 1 1 calc R U . . .
HK H 1.133773 0.470413 0.033181 0.097 Uiso 1 1 calc R U . . .
B02M B 0.2430(11) 0.7743(3) 0.4392(2) 0.0364(14) Uani 1 1 d . . . . .
B02N B 0.8832(11) 0.5100(3) 0.1255(2) 0.0385(14) Uani 1 1 d . . . . .
C02O C 0.3104(13) 0.6003(3) 0.5707(3) 0.0600(19) Uani 1 1 d . . . . .
H9 H 0.287718 0.560846 0.594958 0.090 Uiso 1 1 calc R U . . .
HL H 0.360029 0.632762 0.585413 0.090 Uiso 1 1 calc R U . . .
HM H 0.420796 0.593846 0.548204 0.090 Uiso 1 1 calc R U . . .
B02P B 0.8936(11) 0.5066(3) 0.2133(2) 0.0373(14) Uani 1 1 d . . . . .
B02Q B 0.0606(11) 0.8097(3) 0.5060(2) 0.0383(14) Uani 1 1 d . . . . .
B02R B 0.1167(11) 0.6921(3) 0.5132(2) 0.0393(14) 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
N001 C00A 1.446(7) . ?
N001 B029 1.446(7) . ?
N001 B02E 1.462(8) . ?
N002 C00C 1.448(7) . ?
N002 B02E 1.450(8) . ?
N002 B02B 1.454(7) . ?
N003 B029 1.450(8) . ?
N003 C00D 1.453(7) . ?
N003 B02B 1.457(8) . ?
N004 B02P 1.441(8) . ?
N004 B02A 1.447(8) . ?
N004 C00H 1.453(7) . ?
N005 B02A 1.437(8) . ?
N005 C015 1.450(7) . ?
N005 B02N 1.463(8) . ?
N006 B02N 1.448(8) . ?
N006 B02P 1.450(8) . ?
N006 C00J 1.464(7) . ?
N007 B02M 1.435(8) . ?
N007 C00O 1.449(6) . ?
N007 B02Q 1.450(8) . ?
N008 C00W 1.447(7) . ?
N008 B02R 1.449(8) . ?
N008 B02M 1.461(7) . ?
N009 B02Q 1.449(8) . ?
N009 C00E 1.450(7) . ?
N009 B02R 1.452(8) . ?
C00A C014 1.389(8) . ?
C00A C018 1.395(8) . ?
C00B C00N 1.381(8) . ?
C00B C00H 1.387(8) . ?
C00B H00B 0.9500 . ?
C00C C00G 1.391(8) . ?
C00C C00K 1.397(8) . ?
C00D C01E 1.375(9) . ?
C00D C00T 1.386(9) . ?
C00E C01A 1.383(9) . ?
C00E C01O 1.384(9) . ?
C00F C01X 1.519(8) . ?
C00F C01C 1.531(9) . ?
C00F B02E 1.597(8) . ?
C00F H00F 1.0000 . ?
C00G C016 1.392(8) . ?
C00G H00G 0.9500 . ?
C00H C011 1.374(8) . ?
C00I C019 1.397(8) . ?
C00I C00W 1.399(9) . ?
C00I H00I 0.9500 . ?
C00J C00P 1.380(8) . ?
C00J C00Q 1.388(9) . ?
C00K C01H 1.394(8) . ?
C00K H00K 0.9500 . ?
C00L C015 1.383(8) . ?
C00L C00R 1.389(8) . ?
C00L H00L 0.9500 . ?
C00M C01N 1.384(9) . ?
C00M C00Z 1.387(9) . ?
C00M H00M 0.9500 . ?
C00N C01W 1.405(10) . ?
C00N H00N 0.9500 . ?
C00O C01G 1.390(9) . ?
C00O C017 1.399(8) . ?
C00P C01J 1.395(8) . ?
C00P H00P 0.9500 . ?
C00Q C01B 1.402(8) . ?
C00Q H00Q 0.9500 . ?
C00R C010 1.373(9) . ?
C00R H00R 0.9500 . ?
C00S C01Q 1.533(9) . ?
C00S C02D 1.542(9) . ?
C00S B02M 1.597(9) . ?
C00S H00S 1.0000 . ?
C00T C01P 1.398(8) . ?
C00T H00T 0.9500 . ?
C00U C024 1.510(9) . ?
C00U C023 1.528(8) . ?
C00U B02A 1.608(8) . ?
C00U H00U 1.0000 . ?
C00V C02G 1.511(9) . ?
C00V C021 1.540(9) . ?
C00V B02Q 1.605(9) . ?
C00V H00V 1.0000 . ?
C00W C00Y 1.379(8) . ?
C00X C01K 1.381(9) . ?
C00X C00Y 1.383(8) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z C014 1.399(8) . ?
C00Z H00Z 0.9500 . ?
C010 C012 1.402(9) . ?
C010 H010 0.9500 . ?
C011 C020 1.404(9) . ?
C011 H011 0.9500 . ?
C012 C013 1.383(9) . ?
C012 H012 0.9500 . ?
C013 C015 1.402(8) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C016 C01D 1.381(9) . ?
C016 H016 0.9500 . ?
C017 C01R 1.400(8) . ?
C017 H017 0.9500 . ?
C018 C01N 1.393(8) . ?
C018 H018 0.9500 . ?
C019 C01K 1.399(9) . ?
C019 H019 0.9500 . ?
C01A C02I 1.397(9) . ?
C01A H01X 0.9500 . ?
C01B C01I 1.387(10) . ?
C01B H01O 0.9500 . ?
C01C H01A 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C01D C01H 1.376(9) . ?
C01D H01D 0.9500 . ?
C01E C01T 1.395(8) . ?
C01E H01E 0.9500 . ?
C01F C01Y 1.518(9) . ?
C01F C02C 1.539(9) . ?
C01F B029 1.595(9) . ?
C01F H01F 1.0000 . ?
C01G C028 1.396(8) . ?
C01G H01Y 0.9500 . ?
C01H H01H 0.9500 . ?
C01I C01J 1.360(10) . ?
C01I H01Q 0.9500 . ?
C01J H01R 0.9500 . ?
C01K H01Z 0.9500 . ?
C01L C02L 1.502(10) . ?
C01L C02F 1.527(9) . ?
C01L B02N 1.590(9) . ?
C01L H01S 1.0000 . ?
C01M C02H 1.525(9) . ?
C01M C02J 1.549(9) . ?
C01M B02P 1.606(9) . ?
C01M H01U 1.0000 . ?
C01N H01N 0.9500 . ?
C01O C01S 1.383(9) . ?
C01O H01 0.9500 . ?
C01P C027 1.392(11) . ?
C01P H01P 0.9500 . ?
C01Q H1 0.9800 . ?
C01Q H 0.9800 . ?
C01Q HA 0.9800 . ?
C01R C01Z 1.386(10) . ?
C01R H2 0.9500 . ?
C01S C01U 1.389(10) . ?
C01S H3 0.9500 . ?
C01T C027 1.366(10) . ?
C01T H01T 0.9500 . ?
C01U C02I 1.378(10) . ?
C01U H4 0.9500 . ?
C01V C026 1.534(9) . ?
C01V C022 1.542(8) . ?
C01V B02B 1.594(8) . ?
C01V H01V 1.0000 . ?
C01W C020 1.378(10) . ?
C01W H01W 0.9500 . ?
C01X H01G 0.9800 . ?
C01X H01I 0.9800 . ?
C01X H01J 0.9800 . ?
C01Y H01K 0.9800 . ?
C01Y H01L 0.9800 . ?
C01Y H01M 0.9800 . ?
C01Z C028 1.378(10) . ?
C01Z H5 0.9500 . ?
C020 H020 0.9500 . ?
C021 H02Z 0.9800 . ?
C021 HB 0.9800 . ?
C021 HC 0.9800 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C024 H02O 0.9800 . ?
C025 C02O 1.504(10) . ?
C025 C02K 1.532(9) . ?
C025 B02R 1.604(8) . ?
C025 H025 1.0000 . ?
C026 H02D 0.9800 . ?
C026 H02E 0.9800 . ?
C026 H02F 0.9800 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C02C H02G 0.9800 . ?
C02C H02H 0.9800 . ?
C02C H02I 0.9800 . ?
C02D H02 0.9800 . ?
C02D HD 0.9800 . ?
C02D HE 0.9800 . ?
C02F H02P 0.9800 . ?
C02F H02Q 0.9800 . ?
C02F H02R 0.9800 . ?
C02G H6 0.9800 . ?
C02G HF 0.9800 . ?
C02G HG 0.9800 . ?
C02H H02S 0.9800 . ?
C02H H02T 0.9800 . ?
C02H H02U 0.9800 . ?
C02I H7 0.9500 . ?
C02J H02V 0.9800 . ?
C02J H02W 0.9800 . ?
C02J H02X 0.9800 . ?
C02K H8 0.9800 . ?
C02K HH 0.9800 . ?
C02K HI 0.9800 . ?
C02L H02Y 0.9800 . ?
C02L HJ 0.9800 . ?
C02L HK 0.9800 . ?
C02O H9 0.9800 . ?
C02O HL 0.9800 . ?
C02O HM 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
C00A N001 B029 118.0(4) . . ?
C00A N001 B02E 117.9(4) . . ?
B029 N001 B02E 124.1(5) . . ?
C00C N002 B02E 118.7(4) . . ?
C00C N002 B02B 117.4(4) . . ?
B02E N002 B02B 123.9(5) . . ?
B029 N003 C00D 118.1(4) . . ?
B029 N003 B02B 124.4(5) . . ?
C00D N003 B02B 117.5(4) . . ?
B02P N004 B02A 123.9(5) . . ?
B02P N004 C00H 118.7(5) . . ?
B02A N004 C00H 117.4(4) . . ?
B02A N005 C015 118.9(4) . . ?
B02A N005 B02N 123.8(5) . . ?
C015 N005 B02N 117.3(5) . . ?
B02N N006 B02P 125.1(5) . . ?
B02N N006 C00J 117.7(5) . . ?
B02P N006 C00J 117.2(5) . . ?
B02M N007 C00O 117.8(5) . . ?
B02M N007 B02Q 124.3(5) . . ?
C00O N007 B02Q 117.9(5) . . ?
C00W N008 B02R 118.0(4) . . ?
C00W N008 B02M 118.8(5) . . ?
B02R N008 B02M 123.3(5) . . ?
B02Q N009 C00E 118.2(5) . . ?
B02Q N009 B02R 124.1(5) . . ?
C00E N009 B02R 117.7(4) . . ?
C014 C00A C018 119.5(5) . . ?
C014 C00A N001 120.6(5) . . ?
C018 C00A N001 119.9(5) . . ?
C00N C00B C00H 120.9(6) . . ?
C00N C00B H00B 119.6 . . ?
C00H C00B H00B 119.6 . . ?
C00G C00C C00K 119.4(5) . . ?
C00G C00C N002 120.6(5) . . ?
C00K C00C N002 120.0(5) . . ?
C01E C00D C00T 120.2(5) . . ?
C01E C00D N003 119.6(5) . . ?
C00T C00D N003 120.2(5) . . ?
C01A C00E C01O 119.4(6) . . ?
C01A C00E N009 119.4(5) . . ?
C01O C00E N009 121.1(5) . . ?
C01X C00F C01C 109.6(5) . . ?
C01X C00F B02E 115.3(5) . . ?
C01C C00F B02E 115.0(5) . . ?
C01X C00F H00F 105.3 . . ?
C01C C00F H00F 105.3 . . ?
B02E C00F H00F 105.3 . . ?
C00C C00G C016 120.0(6) . . ?
C00C C00G H00G 120.0 . . ?
C016 C00G H00G 120.0 . . ?
C011 C00H C00B 119.7(5) . . ?
C011 C00H N004 120.5(5) . . ?
C00B C00H N004 119.8(5) . . ?
C019 C00I C00W 119.4(6) . . ?
C019 C00I H00I 120.3 . . ?
C00W C00I H00I 120.3 . . ?
C00P C00J C00Q 120.2(5) . . ?
C00P C00J N006 119.8(5) . . ?
C00Q C00J N006 120.0(5) . . ?
C01H C00K C00C 119.8(6) . . ?
C01H C00K H00K 120.1 . . ?
C00C C00K H00K 120.1 . . ?
C015 C00L C00R 120.6(6) . . ?
C015 C00L H00L 119.7 . . ?
C00R C00L H00L 119.7 . . ?
C01N C00M C00Z 120.2(6) . . ?
C01N C00M H00M 119.9 . . ?
C00Z C00M H00M 119.9 . . ?
C00B C00N C01W 119.5(6) . . ?
C00B C00N H00N 120.3 . . ?
C01W C00N H00N 120.3 . . ?
C01G C00O C017 119.0(5) . . ?
C01G C00O N007 120.6(5) . . ?
C017 C00O N007 120.4(5) . . ?
C00J C00P C01J 119.9(6) . . ?
C00J C00P H00P 120.1 . . ?
C01J C00P H00P 120.1 . . ?
C00J C00Q C01B 119.3(6) . . ?
C00J C00Q H00Q 120.4 . . ?
C01B C00Q H00Q 120.4 . . ?
C010 C00R C00L 120.4(6) . . ?
C010 C00R H00R 119.8 . . ?
C00L C00R H00R 119.8 . . ?
C01Q C00S C02D 108.7(5) . . ?
C01Q C00S B02M 111.6(5) . . ?
C02D C00S B02M 119.2(5) . . ?
C01Q C00S H00S 105.5 . . ?
C02D C00S H00S 105.5 . . ?
B02M C00S H00S 105.5 . . ?
C00D C00T C01P 119.5(6) . . ?
C00D C00T H00T 120.3 . . ?
C01P C00T H00T 120.3 . . ?
C024 C00U C023 110.3(5) . . ?
C024 C00U B02A 113.3(5) . . ?
C023 C00U B02A 116.9(5) . . ?
C024 C00U H00U 105.1 . . ?
C023 C00U H00U 105.1 . . ?
B02A C00U H00U 105.1 . . ?
C02G C00V C021 110.3(5) . . ?
C02G C00V B02Q 114.2(5) . . ?
C021 C00V B02Q 118.0(5) . . ?
C02G C00V H00V 104.2 . . ?
C021 C00V H00V 104.2 . . ?
B02Q C00V H00V 104.2 . . ?
C00Y C00W C00I 120.0(5) . . ?
C00Y C00W N008 120.0(5) . . ?
C00I C00W N008 120.0(5) . . ?
C01K C00X C00Y 119.9(6) . . ?
C01K C00X H00X 120.0 . . ?
C00Y C00X H00X 120.0 . . ?
C00W C00Y C00X 120.8(6) . . ?
C00W C00Y H00Y 119.6 . . ?
C00X C00Y H00Y 119.6 . . ?
C00M C00Z C014 119.8(6) . . ?
C00M C00Z H00Z 120.1 . . ?
C014 C00Z H00Z 120.1 . . ?
C00R C010 C012 119.8(6) . . ?
C00R C010 H010 120.1 . . ?
C012 C010 H010 120.1 . . ?
C00H C011 C020 120.4(6) . . ?
C00H C011 H011 119.8 . . ?
C020 C011 H011 119.8 . . ?
C013 C012 C010 119.7(6) . . ?
C013 C012 H012 120.1 . . ?
C010 C012 H012 120.1 . . ?
C012 C013 C015 120.4(6) . . ?
C012 C013 H013 119.8 . . ?
C015 C013 H013 119.8 . . ?
C00A C014 C00Z 120.2(6) . . ?
C00A C014 H014 119.9 . . ?
C00Z C014 H014 119.9 . . ?
C00L C015 C013 119.0(5) . . ?
C00L C015 N005 120.8(5) . . ?
C013 C015 N005 120.1(5) . . ?
C01D C016 C00G 120.2(6) . . ?
C01D C016 H016 119.9 . . ?
C00G C016 H016 119.9 . . ?
C00O C017 C01R 119.9(6) . . ?
C00O C017 H017 120.0 . . ?
C01R C017 H017 120.0 . . ?
C01N C018 C00A 120.1(6) . . ?
C01N C018 H018 119.9 . . ?
C00A C018 H018 119.9 . . ?
C00I C019 C01K 119.8(6) . . ?
C00I C019 H019 120.1 . . ?
C01K C019 H019 120.1 . . ?
C00E C01A C02I 119.9(6) . . ?
C00E C01A H01X 120.1 . . ?
C02I C01A H01X 120.1 . . ?
C01I C01B C00Q 119.8(6) . . ?
C01I C01B H01O 120.1 . . ?
C00Q C01B H01O 120.1 . . ?
C00F C01C H01A 109.5 . . ?
C00F C01C H01B 109.5 . . ?
H01A C01C H01B 109.5 . . ?
C00F C01C H01C 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C01H C01D C016 120.2(6) . . ?
C01H C01D H01D 119.9 . . ?
C016 C01D H01D 119.9 . . ?
C00D C01E C01T 120.3(6) . . ?
C00D C01E H01E 119.9 . . ?
C01T C01E H01E 119.9 . . ?
C01Y C01F C02C 110.5(5) . . ?
C01Y C01F B029 113.8(5) . . ?
C02C C01F B029 117.7(5) . . ?
C01Y C01F H01F 104.4 . . ?
C02C C01F H01F 104.4 . . ?
B029 C01F H01F 104.4 . . ?
C00O C01G C028 120.2(6) . . ?
C00O C01G H01Y 119.9 . . ?
C028 C01G H01Y 119.9 . . ?
C01D C01H C00K 120.3(6) . . ?
C01D C01H H01H 119.8 . . ?
C00K C01H H01H 119.8 . . ?
C01J C01I C01B 120.5(6) . . ?
C01J C01I H01Q 119.8 . . ?
C01B C01I H01Q 119.8 . . ?
C01I C01J C00P 120.4(6) . . ?
C01I C01J H01R 119.8 . . ?
C00P C01J H01R 119.8 . . ?
C00X C01K C019 120.1(5) . . ?
C00X C01K H01Z 119.9 . . ?
C019 C01K H01Z 119.9 . . ?
C02L C01L C02F 112.0(6) . . ?
C02L C01L B02N 113.7(6) . . ?
C02F C01L B02N 119.5(6) . . ?
C02L C01L H01S 103.0 . . ?
C02F C01L H01S 103.0 . . ?
B02N C01L H01S 103.0 . . ?
C02H C01M C02J 108.8(6) . . ?
C02H C01M B02P 118.9(5) . . ?
C02J C01M B02P 111.8(5) . . ?
C02H C01M H01U 105.4 . . ?
C02J C01M H01U 105.4 . . ?
B02P C01M H01U 105.4 . . ?
C00M C01N C018 120.1(6) . . ?
C00M C01N H01N 120.0 . . ?
C018 C01N H01N 120.0 . . ?
C01S C01O C00E 120.7(6) . . ?
C01S C01O H01 119.7 . . ?
C00E C01O H01 119.7 . . ?
C027 C01P C00T 119.7(6) . . ?
C027 C01P H01P 120.1 . . ?
C00T C01P H01P 120.1 . . ?
C00S C01Q H1 109.5 . . ?
C00S C01Q H 109.5 . . ?
H1 C01Q H 109.5 . . ?
C00S C01Q HA 109.5 . . ?
H1 C01Q HA 109.5 . . ?
H C01Q HA 109.5 . . ?
C01Z C01R C017 120.7(6) . . ?
C01Z C01R H2 119.7 . . ?
C017 C01R H2 119.7 . . ?
C01O C01S C01U 120.2(6) . . ?
C01O C01S H3 119.9 . . ?
C01U C01S H3 119.9 . . ?
C027 C01T C01E 119.9(7) . . ?
C027 C01T H01T 120.1 . . ?
C01E C01T H01T 120.1 . . ?
C02I C01U C01S 119.3(6) . . ?
C02I C01U H4 120.3 . . ?
C01S C01U H4 120.3 . . ?
C026 C01V C022 111.1(5) . . ?
C026 C01V B02B 112.1(5) . . ?
C022 C01V B02B 120.0(5) . . ?
C026 C01V H01V 103.8 . . ?
C022 C01V H01V 103.8 . . ?
B02B C01V H01V 103.8 . . ?
C020 C01W C00N 119.8(6) . . ?
C020 C01W H01W 120.1 . . ?
C00N C01W H01W 120.1 . . ?
C00F C01X H01G 109.5 . . ?
C00F C01X H01I 109.5 . . ?
H01G C01X H01I 109.5 . . ?
C00F C01X H01J 109.5 . . ?
H01G C01X H01J 109.5 . . ?
H01I C01X H01J 109.5 . . ?
C01F C01Y H01K 109.5 . . ?
C01F C01Y H01L 109.5 . . ?
H01K C01Y H01L 109.5 . . ?
C01F C01Y H01M 109.5 . . ?
H01K C01Y H01M 109.5 . . ?
H01L C01Y H01M 109.5 . . ?
C028 C01Z C01R 119.2(6) . . ?
C028 C01Z H5 120.4 . . ?
C01R C01Z H5 120.4 . . ?
C01W C020 C011 119.8(6) . . ?
C01W C020 H020 120.1 . . ?
C011 C020 H020 120.1 . . ?
C00V C021 H02Z 109.5 . . ?
C00V C021 HB 109.5 . . ?
H02Z C021 HB 109.5 . . ?
C00V C021 HC 109.5 . . ?
H02Z C021 HC 109.5 . . ?
HB C021 HC 109.5 . . ?
C01V C022 H02A 109.5 . . ?
C01V C022 H02B 109.5 . . ?
H02A C022 H02B 109.5 . . ?
C01V C022 H02C 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C00U C023 H02J 109.5 . . ?
C00U C023 H02K 109.5 . . ?
H02J C023 H02K 109.5 . . ?
C00U C023 H02L 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C00U C024 H02M 109.5 . . ?
C00U C024 H02N 109.5 . . ?
H02M C024 H02N 109.5 . . ?
C00U C024 H02O 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 109.5 . . ?
C02O C025 C02K 109.7(5) . . ?
C02O C025 B02R 110.9(5) . . ?
C02K C025 B02R 120.5(5) . . ?
C02O C025 H025 104.8 . . ?
C02K C025 H025 104.8 . . ?
B02R C025 H025 104.8 . . ?
C01V C026 H02D 109.5 . . ?
C01V C026 H02E 109.5 . . ?
H02D C026 H02E 109.5 . . ?
C01V C026 H02F 109.5 . . ?
H02D C026 H02F 109.5 . . ?
H02E C026 H02F 109.5 . . ?
C01T C027 C01P 120.4(6) . . ?
C01T C027 H027 119.8 . . ?
C01P C027 H027 119.8 . . ?
C01Z C028 C01G 120.9(6) . . ?
C01Z C028 H028 119.5 . . ?
C01G C028 H028 119.5 . . ?
N001 B029 N003 115.6(5) . . ?
N001 B029 C01F 119.6(5) . . ?
N003 B029 C01F 124.8(5) . . ?
N005 B02A N004 116.6(5) . . ?
N005 B02A C00U 124.7(5) . . ?
N004 B02A C00U 118.5(5) . . ?
N002 B02B N003 115.6(5) . . ?
N002 B02B C01V 119.7(5) . . ?
N003 B02B C01V 124.7(5) . . ?
C01F C02C H02G 109.5 . . ?
C01F C02C H02H 109.5 . . ?
H02G C02C H02H 109.5 . . ?
C01F C02C H02I 109.5 . . ?
H02G C02C H02I 109.5 . . ?
H02H C02C H02I 109.5 . . ?
C00S C02D H02 109.5 . . ?
C00S C02D HD 109.5 . . ?
H02 C02D HD 109.5 . . ?
C00S C02D HE 109.5 . . ?
H02 C02D HE 109.5 . . ?
HD C02D HE 109.5 . . ?
N002 B02E N001 115.9(5) . . ?
N002 B02E C00F 124.7(5) . . ?
N001 B02E C00F 119.4(5) . . ?
C01L C02F H02P 109.5 . . ?
C01L C02F H02Q 109.5 . . ?
H02P C02F H02Q 109.5 . . ?
C01L C02F H02R 109.5 . . ?
H02P C02F H02R 109.5 . . ?
H02Q C02F H02R 109.5 . . ?
C00V C02G H6 109.5 . . ?
C00V C02G HF 109.5 . . ?
H6 C02G HF 109.5 . . ?
C00V C02G HG 109.5 . . ?
H6 C02G HG 109.5 . . ?
HF C02G HG 109.5 . . ?
C01M C02H H02S 109.5 . . ?
C01M C02H H02T 109.5 . . ?
H02S C02H H02T 109.5 . . ?
C01M C02H H02U 109.5 . . ?
H02S C02H H02U 109.5 . . ?
H02T C02H H02U 109.5 . . ?
C01U C02I C01A 120.6(6) . . ?
C01U C02I H7 119.7 . . ?
C01A C02I H7 119.7 . . ?
C01M C02J H02V 109.5 . . ?
C01M C02J H02W 109.5 . . ?
H02V C02J H02W 109.5 . . ?
C01M C02J H02X 109.5 . . ?
H02V C02J H02X 109.5 . . ?
H02W C02J H02X 109.5 . . ?
C025 C02K H8 109.5 . . ?
C025 C02K HH 109.5 . . ?
H8 C02K HH 109.5 . . ?
C025 C02K HI 109.5 . . ?
H8 C02K HI 109.5 . . ?
HH C02K HI 109.5 . . ?
C01L C02L H02Y 109.5 . . ?
C01L C02L HJ 109.5 . . ?
H02Y C02L HJ 109.5 . . ?
C01L C02L HK 109.5 . . ?
H02Y C02L HK 109.5 . . ?
HJ C02L HK 109.5 . . ?
N007 B02M N008 116.3(5) . . ?
N007 B02M C00S 119.6(5) . . ?
N008 B02M C00S 124.0(5) . . ?
N006 B02N N005 114.8(5) . . ?
N006 B02N C01L 125.2(5) . . ?
N005 B02N C01L 120.1(5) . . ?
C025 C02O H9 109.5 . . ?
C025 C02O HL 109.5 . . ?
H9 C02O HL 109.5 . . ?
C025 C02O HM 109.5 . . ?
H9 C02O HM 109.5 . . ?
HL C02O HM 109.5 . . ?
N004 B02P N006 115.4(5) . . ?
N004 B02P C01M 125.3(5) . . ?
N006 B02P C01M 119.3(5) . . ?
N009 B02Q N007 115.6(5) . . ?
N009 B02Q C00V 124.2(5) . . ?
N007 B02Q C00V 120.2(5) . . ?
N008 B02R N009 116.0(5) . . ?
N008 B02R C025 124.2(5) . . ?
N009 B02R C025 119.8(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
B029 N001 C00A C014 90.2(6) . . . . ?
B02E N001 C00A C014 -92.5(6) . . . . ?
B029 N001 C00A C018 -88.1(6) . . . . ?
B02E N001 C00A C018 89.2(6) . . . . ?
B02E N002 C00C C00G 97.9(6) . . . . ?
B02B N002 C00C C00G -83.4(7) . . . . ?
B02E N002 C00C C00K -83.6(6) . . . . ?
B02B N002 C00C C00K 95.1(6) . . . . ?
B029 N003 C00D C01E -78.9(7) . . . . ?
B02B N003 C00D C01E 99.8(6) . . . . ?
B029 N003 C00D C00T 100.7(7) . . . . ?
B02B N003 C00D C00T -80.6(7) . . . . ?
B02Q N009 C00E C01A -77.2(7) . . . . ?
B02R N009 C00E C01A 99.8(6) . . . . ?
B02Q N009 C00E C01O 105.1(6) . . . . ?
B02R N009 C00E C01O -77.9(7) . . . . ?
C00K C00C C00G C016 0.3(8) . . . . ?
N002 C00C C00G C016 178.8(5) . . . . ?
C00N C00B C00H C011 0.6(8) . . . . ?
C00N C00B C00H N004 178.3(5) . . . . ?
B02P N004 C00H C011 -83.6(7) . . . . ?
B02A N004 C00H C011 94.8(6) . . . . ?
B02P N004 C00H C00B 98.7(6) . . . . ?
B02A N004 C00H C00B -82.9(7) . . . . ?
B02N N006 C00J C00P -100.6(6) . . . . ?
B02P N006 C00J C00P 80.6(7) . . . . ?
B02N N006 C00J C00Q 79.2(7) . . . . ?
B02P N006 C00J C00Q -99.6(7) . . . . ?
C00G C00C C00K C01H -0.2(8) . . . . ?
N002 C00C C00K C01H -178.7(5) . . . . ?
C00H C00B C00N C01W -0.4(9) . . . . ?
B02M N007 C00O C01G -88.3(7) . . . . ?
B02Q N007 C00O C01G 92.8(7) . . . . ?
B02M N007 C00O C017 91.1(7) . . . . ?
B02Q N007 C00O C017 -87.8(7) . . . . ?
C00Q C00J C00P C01J -0.7(9) . . . . ?
N006 C00J C00P C01J 179.1(5) . . . . ?
C00P C00J C00Q C01B 1.7(9) . . . . ?
N006 C00J C00Q C01B -178.1(5) . . . . ?
C015 C00L C00R C010 -0.1(9) . . . . ?
C01E C00D C00T C01P -0.4(9) . . . . ?
N003 C00D C00T C01P -180.0(5) . . . . ?
C019 C00I C00W C00Y -0.4(9) . . . . ?
C019 C00I C00W N008 178.0(5) . . . . ?
B02R N008 C00W C00Y 91.5(7) . . . . ?
B02M N008 C00W C00Y -88.4(7) . . . . ?
B02R N008 C00W C00I -86.9(7) . . . . ?
B02M N008 C00W C00I 93.2(7) . . . . ?
C00I C00W C00Y C00X 0.2(9) . . . . ?
N008 C00W C00Y C00X -178.2(5) . . . . ?
C01K C00X C00Y C00W 0.7(9) . . . . ?
C01N C00M C00Z C014 -0.8(8) . . . . ?
C00L C00R C010 C012 -0.1(9) . . . . ?
C00B C00H C011 C020 -0.7(8) . . . . ?
N004 C00H C011 C020 -178.4(5) . . . . ?
C00R C010 C012 C013 0.1(9) . . . . ?
C010 C012 C013 C015 0.1(9) . . . . ?
C018 C00A C014 C00Z -0.7(8) . . . . ?
N001 C00A C014 C00Z -179.0(5) . . . . ?
C00M C00Z C014 C00A 0.8(8) . . . . ?
C00R C00L C015 C013 0.3(8) . . . . ?
C00R C00L C015 N005 179.8(5) . . . . ?
C012 C013 C015 C00L -0.3(9) . . . . ?
C012 C013 C015 N005 -179.8(5) . . . . ?
B02A N005 C015 C00L 82.2(7) . . . . ?
B02N N005 C015 C00L -96.9(6) . . . . ?
B02A N005 C015 C013 -98.3(6) . . . . ?
B02N N005 C015 C013 82.6(7) . . . . ?
C00C C00G C016 C01D -0.3(9) . . . . ?
C01G C00O C017 C01R 0.5(9) . . . . ?
N007 C00O C017 C01R -178.9(5) . . . . ?
C014 C00A C018 C01N 0.5(8) . . . . ?
N001 C00A C018 C01N 178.8(5) . . . . ?
C00W C00I C019 C01K -0.2(9) . . . . ?
C01O C00E C01A C02I -0.9(9) . . . . ?
N009 C00E C01A C02I -178.6(5) . . . . ?
C00J C00Q C01B C01I -1.5(10) . . . . ?
C00G C016 C01D C01H 0.1(9) . . . . ?
C00T C00D C01E C01T 0.6(9) . . . . ?
N003 C00D C01E C01T -179.8(5) . . . . ?
C017 C00O C01G C028 -0.8(9) . . . . ?
N007 C00O C01G C028 178.6(5) . . . . ?
C016 C01D C01H C00K 0.0(9) . . . . ?
C00C C00K C01H C01D 0.0(8) . . . . ?
C00Q C01B C01I C01J 0.3(10) . . . . ?
C01B C01I C01J C00P 0.7(9) . . . . ?
C00J C00P C01J C01I -0.5(9) . . . . ?
C00Y C00X C01K C019 -1.4(9) . . . . ?
C00I C019 C01K C00X 1.2(9) . . . . ?
C00Z C00M C01N C018 0.7(8) . . . . ?
C00A C018 C01N C00M -0.5(8) . . . . ?
C01A C00E C01O C01S 0.9(9) . . . . ?
N009 C00E C01O C01S 178.6(5) . . . . ?
C00D C00T C01P C027 -0.4(9) . . . . ?
C00O C017 C01R C01Z 1.0(9) . . . . ?
C00E C01O C01S C01U -0.2(9) . . . . ?
C00D C01E C01T C027 -0.1(9) . . . . ?
C01O C01S C01U C02I -0.6(9) . . . . ?
C00B C00N C01W C020 0.3(9) . . . . ?
C017 C01R C01Z C028 -2.1(10) . . . . ?
C00N C01W C020 C011 -0.4(9) . . . . ?
C00H C011 C020 C01W 0.6(9) . . . . ?
C01E C01T C027 C01P -0.6(10) . . . . ?
C00T C01P C027 C01T 0.9(10) . . . . ?
C01R C01Z C028 C01G 1.8(10) . . . . ?
C00O C01G C028 C01Z -0.4(10) . . . . ?
C00A N001 B029 N003 -177.6(5) . . . . ?
B02E N001 B029 N003 5.2(8) . . . . ?
C00A N001 B029 C01F 1.4(8) . . . . ?
B02E N001 B029 C01F -175.7(5) . . . . ?
C00D N003 B029 N001 170.8(5) . . . . ?
B02B N003 B029 N001 -7.7(8) . . . . ?
C00D N003 B029 C01F -8.1(9) . . . . ?
B02B N003 B029 C01F 173.3(6) . . . . ?
C01Y C01F B029 N001 -90.2(7) . . . . ?
C02C C01F B029 N001 138.2(6) . . . . ?
C01Y C01F B029 N003 88.8(7) . . . . ?
C02C C01F B029 N003 -42.9(9) . . . . ?
C015 N005 B02A N004 -172.6(5) . . . . ?
B02N N005 B02A N004 6.4(8) . . . . ?
C015 N005 B02A C00U 12.7(8) . . . . ?
B02N N005 B02A C00U -168.2(5) . . . . ?
B02P N004 B02A N005 -5.5(8) . . . . ?
C00H N004 B02A N005 176.2(5) . . . . ?
B02P N004 B02A C00U 169.5(5) . . . . ?
C00H N004 B02A C00U -8.8(7) . . . . ?
C024 C00U B02A N005 61.2(8) . . . . ?
C023 C00U B02A N005 -68.7(8) . . . . ?
C024 C00U B02A N004 -113.4(6) . . . . ?
C023 C00U B02A N004 116.7(6) . . . . ?
C00C N002 B02B N003 -174.4(5) . . . . ?
B02E N002 B02B N003 4.2(8) . . . . ?
C00C N002 B02B C01V 7.0(8) . . . . ?
B02E N002 B02B C01V -174.5(5) . . . . ?
B029 N003 B02B N002 3.3(8) . . . . ?
C00D N003 B02B N002 -175.3(5) . . . . ?
B029 N003 B02B C01V -178.1(6) . . . . ?
C00D N003 B02B C01V 3.3(8) . . . . ?
C026 C01V B02B N002 -91.5(7) . . . . ?
C022 C01V B02B N002 135.2(6) . . . . ?
C026 C01V B02B N003 89.9(7) . . . . ?
C022 C01V B02B N003 -43.3(9) . . . . ?
C00C N002 B02E N001 172.2(5) . . . . ?
B02B N002 B02E N001 -6.4(8) . . . . ?
C00C N002 B02E C00F -10.6(8) . . . . ?
B02B N002 B02E C00F 170.8(5) . . . . ?
C00A N001 B02E N002 -175.8(5) . . . . ?
B029 N001 B02E N002 1.4(8) . . . . ?
C00A N001 B02E C00F 6.9(8) . . . . ?
B029 N001 B02E C00F -176.0(5) . . . . ?
C01X C00F B02E N002 73.8(8) . . . . ?
C01C C00F B02E N002 -55.2(8) . . . . ?
C01X C00F B02E N001 -109.1(6) . . . . ?
C01C C00F B02E N001 121.9(6) . . . . ?
C01S C01U C02I C01A 0.7(9) . . . . ?
C00E C01A C02I C01U 0.1(9) . . . . ?
C00O N007 B02M N008 -179.2(5) . . . . ?
B02Q N007 B02M N008 -0.4(9) . . . . ?
C00O N007 B02M C00S 4.9(8) . . . . ?
B02Q N007 B02M C00S -176.3(6) . . . . ?
C00W N008 B02M N007 174.8(5) . . . . ?
B02R N008 B02M N007 -5.1(9) . . . . ?
C00W N008 B02M C00S -9.5(9) . . . . ?
B02R N008 B02M C00S 170.6(6) . . . . ?
C01Q C00S B02M N007 101.5(6) . . . . ?
C02D C00S B02M N007 -130.6(6) . . . . ?
C01Q C00S B02M N008 -74.1(7) . . . . ?
C02D C00S B02M N008 53.9(9) . . . . ?
B02P N006 B02N N005 -2.6(8) . . . . ?
C00J N006 B02N N005 178.7(5) . . . . ?
B02P N006 B02N C01L 177.0(6) . . . . ?
C00J N006 B02N C01L -1.7(9) . . . . ?
B02A N005 B02N N006 -2.6(8) . . . . ?
C015 N005 B02N N006 176.4(5) . . . . ?
B02A N005 B02N C01L 177.8(5) . . . . ?
C015 N005 B02N C01L -3.2(8) . . . . ?
C02L C01L B02N N006 -92.0(8) . . . . ?
C02F C01L B02N N006 43.9(10) . . . . ?
C02L C01L B02N N005 87.6(8) . . . . ?
C02F C01L B02N N005 -136.5(6) . . . . ?
B02A N004 B02P N006 0.9(8) . . . . ?
C00H N004 B02P N006 179.1(5) . . . . ?
B02A N004 B02P C01M -178.2(5) . . . . ?
C00H N004 B02P C01M 0.0(8) . . . . ?
B02N N006 B02P N004 3.5(8) . . . . ?
C00J N006 B02P N004 -177.8(5) . . . . ?
B02N N006 B02P C01M -177.4(5) . . . . ?
C00J N006 B02P C01M 1.3(8) . . . . ?
C02H C01M B02P N004 -46.1(9) . . . . ?
C02J C01M B02P N004 82.0(7) . . . . ?
C02H C01M B02P N006 134.8(6) . . . . ?
C02J C01M B02P N006 -97.1(6) . . . . ?
C00E N009 B02Q N007 171.0(5) . . . . ?
B02R N009 B02Q N007 -5.9(9) . . . . ?
C00E N009 B02Q C00V -8.9(9) . . . . ?
B02R N009 B02Q C00V 174.3(6) . . . . ?
B02M N007 B02Q N009 5.6(9) . . . . ?
C00O N007 B02Q N009 -175.6(5) . . . . ?
B02M N007 B02Q C00V -174.6(6) . . . . ?
C00O N007 B02Q C00V 4.2(8) . . . . ?
C02G C00V B02Q N009 94.6(7) . . . . ?
C021 C00V B02Q N009 -37.5(9) . . . . ?
C02G C00V B02Q N007 -85.2(7) . . . . ?
C021 C00V B02Q N007 142.7(6) . . . . ?
C00W N008 B02R N009 -175.1(5) . . . . ?
B02M N008 B02R N009 4.8(9) . . . . ?
C00W N008 B02R C025 7.3(9) . . . . ?
B02M N008 B02R C025 -172.8(6) . . . . ?
B02Q N009 B02R N008 1.0(9) . . . . ?
C00E N009 B02R N008 -175.8(5) . . . . ?
B02Q N009 B02R C025 178.6(6) . . . . ?
C00E N009 B02R C025 1.8(8) . . . . ?
C02O C025 B02R N008 84.3(8) . . . . ?
C02K C025 B02R N008 -45.8(9) . . . . ?
C02O C025 B02R N009 -93.1(7) . . . . ?
C02K C025 B02R N009 136.8(7) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_bvw174
_database_code_depnum_ccdc_archive 'CCDC 2307378'
loop_
_audit_author_name
_audit_author_address
'Martina Crosta'
;Centre of Xray Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2023-11-12 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 B3 N3 Si3'
_chemical_formula_sum            'C30 H48 B3 N3 Si3'
_chemical_formula_weight         567.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   25.4466(18)
_cell_length_b                   11.0925(4)
_cell_length_c                   27.4043(18)
_cell_angle_alpha                90
_cell_angle_beta                 116.552(5)
_cell_angle_gamma                90
_cell_volume                     6919.5(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26115
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1825
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            170431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.875
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6351
_reflns_number_total             12209
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.920
_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)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00O(H00E,H00F), C00P(H00G,H00H), C00V(H00I,H00M), C00W(H00C,
 H00D), C012(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C013(H013), C014(H014), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H2), C01B(H01C), C01C(H01D), C01D(H01E),
 C01H(H01L), C01K(H01S), C01L(H01T), C01R(H6), C01U(H8), C024(H024)
2.c Idealised Me refined as rotating group:
 C015(H1,H,HA), C01F(H01F,H01G,H01H), C01G(H01I,H01J,H01K), C01I(H01M,H01N,
 H01O), C01J(H01P,H01Q,H01R), C01M(H3,HB,HC), C01N(H01U,H01V,H01W), C01O(H4,HD,
 HE), C01P(H5,HF,HG), C01T(H7,HH,HI), C01V(H9,HJ,HK), C01W(H01X,H01Y,HL),
 C01X(H01Z,HM,HN), C01Y(H01,HO,HP), C01Z(H10,HQ,HR), C020(H02D,H02E,H02F),
 C021(H02G,H02H,H02I), C025(H02A,H02B,H02C)
;
_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
Si01 Si 0.66509(3) 0.73182(7) 0.72088(2) 0.0280(2) Uani 1 1 d . . . . .
Si02 Si 0.40116(3) 0.60014(7) 0.50804(3) 0.0279(2) Uani 1 1 d . . . . .
Si03 Si 0.57445(3) 0.55067(7) 0.92501(3) 0.0279(2) Uani 1 1 d . . . . .
Si04 Si 0.16375(3) 0.72785(7) 0.23572(2) 0.0285(2) Uani 1 1 d . . . . .
Si05 Si 0.08357(3) 0.56840(7) 0.44401(3) 0.0292(2) Uani 1 1 d . . . . .
Si06 Si 0.90322(3) 0.60837(7) 0.98973(3) 0.0308(2) Uani 1 1 d . . . . .
N007 N 0.26155(7) 0.65354(16) 0.38182(6) 0.0173(5) Uani 1 1 d . . . . .
N008 N 0.73545(7) 0.59777(17) 0.94209(6) 0.0182(5) Uani 1 1 d . . . . .
N009 N 0.76067(7) 0.65441(16) 0.86826(7) 0.0184(5) Uani 1 1 d . . . . .
N00A N 0.66715(7) 0.55045(16) 0.84719(7) 0.0180(5) Uani 1 1 d . . . . .
N00B N 0.23715(7) 0.59766(16) 0.45642(6) 0.0178(5) Uani 1 1 d . . . . .
N00C N 0.17128(7) 0.53925(16) 0.36207(7) 0.0182(5) Uani 1 1 d . . . . .
C00D C 0.30243(8) 0.7064(2) 0.36452(8) 0.0181(6) Uani 1 1 d . . . . .
C00E C 0.80183(8) 0.7063(2) 0.85099(8) 0.0192(6) Uani 1 1 d . . . . .
C00F C 0.75076(9) 0.5943(2) 0.99975(9) 0.0179(6) Uani 1 1 d . . . . .
C00G C 0.61233(10) 0.5011(3) 0.80717(9) 0.0220(6) Uani 1 1 d . . . . .
C00H C 0.12025(10) 0.4759(2) 0.32391(9) 0.0228(6) Uani 1 1 d . . . . .
C00I C 0.25280(9) 0.5964(2) 0.51414(9) 0.0198(6) Uani 1 1 d . . . . .
C00J C 0.72494(9) 0.6746(2) 1.02110(9) 0.0256(6) Uani 1 1 d . . . . .
H00J H 0.697094 0.731549 0.997887 0.031 Uiso 1 1 calc R U . . .
C00K C 0.31063(9) 0.8288(2) 0.36585(8) 0.0233(6) Uani 1 1 d . . . . .
H00K H 0.288473 0.880117 0.377412 0.028 Uiso 1 1 calc R U . . .
C00L C 0.83311(9) 0.6321(2) 0.83227(8) 0.0238(6) Uani 1 1 d . . . . .
H00L H 0.827101 0.547408 0.830433 0.029 Uiso 1 1 calc R U . . .
C00M C 0.64065(8) 0.4746(2) 0.92511(8) 0.0216(6) Uani 1 1 d . . . . .
H00A H 0.665883 0.448323 0.963027 0.026 Uiso 1 1 calc R U . . .
H00B H 0.626558 0.400496 0.902865 0.026 Uiso 1 1 calc R U . . .
C00N C 0.33505(8) 0.6320(2) 0.34730(8) 0.0221(6) Uani 1 1 d . . . . .
H00N H 0.329950 0.547025 0.346570 0.027 Uiso 1 1 calc R U . . .
C00O C 0.19428(9) 0.5903(2) 0.27976(8) 0.0219(6) Uani 1 1 d . . . . .
H00E H 0.165741 0.523947 0.263137 0.026 Uiso 1 1 calc R U . . .
H00F H 0.230655 0.567010 0.277431 0.026 Uiso 1 1 calc R U . . .
C00P C 0.33767(8) 0.7082(2) 0.48281(8) 0.0219(6) Uani 1 1 d . . . . .
H00G H 0.332537 0.737583 0.514529 0.026 Uiso 1 1 calc R U . . .
H00H H 0.347748 0.778672 0.466456 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.24612(9) 0.6993(2) 0.53955(9) 0.0265(6) Uani 1 1 d . . . . .
H00Q H 0.230530 0.770601 0.518924 0.032 Uiso 1 1 calc R U . . .
C00R C 0.81127(9) 0.8286(2) 0.85347(8) 0.0240(6) Uani 1 1 d . . . . .
H00R H 0.789784 0.879690 0.865885 0.029 Uiso 1 1 calc R U . . .
C00S C 0.79039(9) 0.5120(2) 1.03358(9) 0.0257(6) Uani 1 1 d . . . . .
H00S H 0.808002 0.456152 1.019051 0.031 Uiso 1 1 calc R U . . .
C00T C 0.80524(9) 0.5091(2) 1.08913(9) 0.0282(6) Uani 1 1 d . . . . .
H00T H 0.832896 0.451723 1.112243 0.034 Uiso 1 1 calc R U . . .
C00U C 0.56691(10) 0.5776(2) 0.77477(9) 0.0276(6) Uani 1 1 d . . . . .
H00U H 0.571429 0.662277 0.780252 0.033 Uiso 1 1 calc R U . . .
C00V C 0.14263(9) 0.4734(2) 0.43968(9) 0.0244(6) Uani 1 1 d . . . . .
H00I H 0.167178 0.439384 0.476321 0.029 Uiso 1 1 calc R U . . .
H00M H 0.123414 0.404904 0.414935 0.029 Uiso 1 1 calc R U . . .
C00W C 0.69225(9) 0.5947(2) 0.76574(8) 0.0233(6) Uani 1 1 d . . . . .
H00C H 0.662292 0.530796 0.749099 0.028 Uiso 1 1 calc R U . . .
H00D H 0.728148 0.566659 0.763678 0.028 Uiso 1 1 calc R U . . .
C00X C 0.37499(9) 0.6816(3) 0.33121(8) 0.0284(7) Uani 1 1 d . . . . .
H00X H 0.396702 0.630483 0.319033 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.27511(9) 0.4935(2) 0.54456(9) 0.0271(6) Uani 1 1 d . . . . .
H00Y H 0.279314 0.422307 0.527349 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.73956(10) 0.6724(2) 1.07627(9) 0.0286(7) Uani 1 1 d . . . . .
H00Z H 0.721838 0.728301 1.090670 0.034 Uiso 1 1 calc R U . . .
C010 C 0.60470(10) 0.3782(2) 0.79843(9) 0.0268(6) Uani 1 1 d . . . . .
H010 H 0.635462 0.324706 0.820168 0.032 Uiso 1 1 calc R U . . .
C011 C 0.12008(11) 0.3519(3) 0.32219(10) 0.0304(7) Uani 1 1 d . . . . .
H011 H 0.153881 0.308484 0.346449 0.036 Uiso 1 1 calc R U . . .
C012 C 0.83627(8) 0.7064(2) 0.96981(8) 0.0229(6) Uani 1 1 d . . . . .
H01A H 0.831878 0.724630 1.003164 0.027 Uiso 1 1 calc R U . . .
H01B H 0.843521 0.783707 0.955828 0.027 Uiso 1 1 calc R U . . .
C013 C 0.28503(10) 0.5955(3) 0.62556(10) 0.0311(7) Uani 1 1 d . . . . .
H013 H 0.296194 0.595393 0.663593 0.037 Uiso 1 1 calc R U . . .
C014 C 0.26215(10) 0.6983(2) 0.59507(9) 0.0317(7) Uani 1 1 d . . . . .
H014 H 0.257319 0.768960 0.612213 0.038 Uiso 1 1 calc R U . . .
C015 C 0.37745(9) 0.4488(2) 0.47533(9) 0.0319(7) Uani 1 1 d . . . . .
H1 H 0.344087 0.420136 0.480862 0.048 Uiso 1 1 calc R U . . .
H H 0.410116 0.391741 0.491833 0.048 Uiso 1 1 calc R U . . .
HA H 0.365745 0.455385 0.436157 0.048 Uiso 1 1 calc R U . . .
C016 C 0.07091(10) 0.5372(3) 0.28798(10) 0.0321(7) Uani 1 1 d . . . . .
H016 H 0.070129 0.622817 0.288705 0.039 Uiso 1 1 calc R U . . .
C017 C 0.29157(9) 0.4930(2) 0.60036(9) 0.0315(7) Uani 1 1 d . . . . .
H017 H 0.307333 0.421816 0.621079 0.038 Uiso 1 1 calc R U . . .
C018 C 0.88249(9) 0.8037(3) 0.81916(9) 0.0315(7) Uani 1 1 d . . . . .
H018 H 0.909979 0.837055 0.808247 0.038 Uiso 1 1 calc R U . . .
C019 C 0.38315(9) 0.8037(3) 0.33283(9) 0.0317(7) Uani 1 1 d . . . . .
H019 H 0.410637 0.837227 0.321965 0.038 Uiso 1 1 calc R U . . .
C01A C 0.35133(9) 0.8785(2) 0.35031(9) 0.0296(7) Uani 1 1 d . . . . .
H2 H 0.357161 0.963280 0.351730 0.036 Uiso 1 1 calc R U . . .
C01B C 0.77960(10) 0.5898(2) 1.11044(9) 0.0278(6) Uani 1 1 d . . . . .
H01C H 0.789455 0.588417 1.148206 0.033 Uiso 1 1 calc R U . . .
C01C C 0.85183(9) 0.8790(2) 0.83808(9) 0.0303(7) Uani 1 1 d . . . . .
H01D H 0.858436 0.963527 0.840492 0.036 Uiso 1 1 calc R U . . .
C01D C 0.55267(12) 0.3321(3) 0.75831(10) 0.0348(7) Uani 1 1 d . . . . .
H01E H 0.547795 0.247522 0.752684 0.042 Uiso 1 1 calc R U . . .
B01E B 0.77709(11) 0.6542(2) 0.92647(10) 0.0187(7) Uani 1 1 d . . . . .
C01F C 0.64927(10) 0.8611(2) 0.75568(9) 0.0309(7) Uani 1 1 d . . . . .
H01F H 0.618940 0.837803 0.766644 0.046 Uiso 1 1 calc R U . . .
H01G H 0.635374 0.929877 0.730629 0.046 Uiso 1 1 calc R U . . .
H01H H 0.685175 0.883784 0.788056 0.046 Uiso 1 1 calc R U . . .
C01G C 0.88337(9) 0.4557(2) 0.95696(9) 0.0349(7) Uani 1 1 d . . . . .
H01I H 0.871697 0.402923 0.979114 0.052 Uiso 1 1 calc R U . . .
H01J H 0.917397 0.420840 0.954302 0.052 Uiso 1 1 calc R U . . .
H01K H 0.850659 0.463503 0.920345 0.052 Uiso 1 1 calc R U . . .
C01H C 0.87316(9) 0.6820(3) 0.81623(9) 0.0297(7) Uani 1 1 d . . . . .
H01L H 0.894133 0.631092 0.803166 0.036 Uiso 1 1 calc R U . . .
C01I C 0.56600(10) 0.7083(2) 0.89996(9) 0.0352(7) Uani 1 1 d . . . . .
H01M H 0.600800 0.755117 0.923613 0.053 Uiso 1 1 calc R U . . .
H01N H 0.531045 0.744203 0.900456 0.053 Uiso 1 1 calc R U . . .
H01O H 0.561691 0.708955 0.862594 0.053 Uiso 1 1 calc R U . . .
C01J C 0.59699(10) 0.6930(3) 0.65824(9) 0.0394(7) Uani 1 1 d . . . . .
H01P H 0.604760 0.624172 0.639993 0.059 Uiso 1 1 calc R U . . .
H01Q H 0.584711 0.762379 0.633498 0.059 Uiso 1 1 calc R U . . .
H01R H 0.565703 0.672022 0.668308 0.059 Uiso 1 1 calc R U . . .
C01K C 0.50802(11) 0.4096(3) 0.72659(10) 0.0386(8) Uani 1 1 d . . . . .
H01S H 0.472281 0.378140 0.699157 0.046 Uiso 1 1 calc R U . . .
C01L C 0.51494(10) 0.5314(3) 0.73445(9) 0.0348(7) Uani 1 1 d . . . . .
H01T H 0.484167 0.584422 0.712305 0.042 Uiso 1 1 calc R U . . .
C01M C 0.08178(10) 0.7220(2) 0.41594(9) 0.0375(7) Uani 1 1 d . . . . .
H3 H 0.119701 0.761739 0.436935 0.056 Uiso 1 1 calc R U . . .
HB H 0.050576 0.769408 0.418433 0.056 Uiso 1 1 calc R U . . .
HC H 0.074112 0.715664 0.377657 0.056 Uiso 1 1 calc R U . . .
C01N C 0.57928(10) 0.5506(2) 0.99497(9) 0.0405(7) Uani 1 1 d . . . . .
H01U H 0.582054 0.467370 1.007906 0.061 Uiso 1 1 calc R U . . .
H01V H 0.544108 0.588735 0.994039 0.061 Uiso 1 1 calc R U . . .
H01W H 0.614212 0.595608 1.019704 0.061 Uiso 1 1 calc R U . . .
C01O C 0.01169(9) 0.4935(3) 0.40423(10) 0.0460(8) Uani 1 1 d . . . . .
H4 H 0.004188 0.486443 0.366018 0.069 Uiso 1 1 calc R U . . .
HD H -0.019508 0.541429 0.406456 0.069 Uiso 1 1 calc R U . . .
HE H 0.012418 0.412897 0.419206 0.069 Uiso 1 1 calc R U . . .
C01P C 0.14959(10) 0.8540(2) 0.27315(9) 0.0341(7) Uani 1 1 d . . . . .
H5 H 0.122396 0.826984 0.287343 0.051 Uiso 1 1 calc R U . . .
HF H 0.132241 0.922058 0.248274 0.051 Uiso 1 1 calc R U . . .
HG H 0.186677 0.879348 0.303532 0.051 Uiso 1 1 calc R U . . .
B01Q B 0.27796(11) 0.6558(2) 0.44002(10) 0.0197(7) Uani 1 1 d . . . . .
C01R C 0.07100(13) 0.2895(3) 0.28533(11) 0.0409(7) Uani 1 1 d . . . . .
H6 H 0.071277 0.203911 0.285047 0.049 Uiso 1 1 calc R U . . .
B01S B 0.20924(11) 0.5957(3) 0.34196(10) 0.0207(7) Uani 1 1 d . . . . .
C01T C 0.21740(10) 0.7774(2) 0.21072(10) 0.0452(8) Uani 1 1 d . . . . .
H7 H 0.253910 0.803076 0.241735 0.068 Uiso 1 1 calc R U . . .
HH H 0.200849 0.845016 0.185366 0.068 Uiso 1 1 calc R U . . .
HI H 0.225647 0.710332 0.191927 0.068 Uiso 1 1 calc R U . . .
C01U C 0.02208(11) 0.4738(3) 0.25052(11) 0.0461(8) Uani 1 1 d . . . . .
H8 H -0.011533 0.516712 0.225587 0.055 Uiso 1 1 calc R U . . .
C01V C 0.46018(10) 0.6631(2) 0.49278(10) 0.0416(7) Uani 1 1 d . . . . .
H9 H 0.445234 0.672327 0.453249 0.062 Uiso 1 1 calc R U . . .
HJ H 0.493889 0.608107 0.506630 0.062 Uiso 1 1 calc R U . . .
HK H 0.472442 0.741859 0.510449 0.062 Uiso 1 1 calc R U . . .
C01W C 0.95517(9) 0.6844(3) 0.96870(10) 0.0440(8) Uani 1 1 d . . . . .
H01X H 0.935292 0.700554 0.929410 0.066 Uiso 1 1 calc R U . . .
H01Y H 0.989162 0.632102 0.977075 0.066 Uiso 1 1 calc R U . . .
HL H 0.968374 0.760646 0.988568 0.066 Uiso 1 1 calc R U . . .
C01X C 0.94163(10) 0.5894(3) 1.06553(9) 0.0448(8) Uani 1 1 d . . . . .
H01Z H 0.950778 0.668826 1.083000 0.067 Uiso 1 1 calc R U . . .
HM H 0.978114 0.544087 1.075763 0.067 Uiso 1 1 calc R U . . .
HN H 0.916103 0.545276 1.077535 0.067 Uiso 1 1 calc R U . . .
C01Y C 0.72260(10) 0.7794(2) 0.70036(9) 0.0397(7) Uani 1 1 d . . . . .
H01 H 0.758039 0.803944 0.732795 0.060 Uiso 1 1 calc R U . . .
HO H 0.708020 0.847442 0.674964 0.060 Uiso 1 1 calc R U . . .
HP H 0.731999 0.711948 0.682543 0.060 Uiso 1 1 calc R U . . .
C01Z C 0.09743(10) 0.5801(2) 0.51681(9) 0.0413(8) Uani 1 1 d . . . . .
H10 H 0.094555 0.499883 0.530440 0.062 Uiso 1 1 calc R U . . .
HQ H 0.068165 0.633605 0.519439 0.062 Uiso 1 1 calc R U . . .
HR H 0.136849 0.612839 0.538743 0.062 Uiso 1 1 calc R U . . .
C020 C 0.09328(10) 0.6905(3) 0.17548(9) 0.0454(8) Uani 1 1 d . . . . .
H02D H 0.099687 0.624353 0.155024 0.068 Uiso 1 1 calc R U . . .
H02E H 0.078884 0.761486 0.151916 0.068 Uiso 1 1 calc R U . . .
H02F H 0.064170 0.665865 0.187794 0.068 Uiso 1 1 calc R U . . .
C021 C 0.43115(10) 0.5823(2) 0.58374(9) 0.0444(8) Uani 1 1 d . . . . .
H02G H 0.443803 0.660982 0.601377 0.067 Uiso 1 1 calc R U . . .
H02H H 0.464765 0.527101 0.597025 0.067 Uiso 1 1 calc R U . . .
H02I H 0.400570 0.549397 0.592412 0.067 Uiso 1 1 calc R U . . .
B022 B 0.70708(11) 0.6013(3) 0.82778(10) 0.0216(7) Uani 1 1 d . . . . .
B023 B 0.68125(11) 0.5424(3) 0.90472(10) 0.0202(7) Uani 1 1 d . . . . .
C024 C 0.02222(12) 0.3506(3) 0.24942(11) 0.0462(8) Uani 1 1 d . . . . .
H024 H -0.011143 0.307748 0.224021 0.055 Uiso 1 1 calc R U . . .
C025 C 0.50835(9) 0.4626(2) 0.87951(10) 0.0435(8) Uani 1 1 d . . . . .
H02A H 0.503956 0.464834 0.842124 0.065 Uiso 1 1 calc R U . . .
H02B H 0.473414 0.497675 0.880337 0.065 Uiso 1 1 calc R U . . .
H02C H 0.512860 0.378794 0.892108 0.065 Uiso 1 1 calc R U . . .
B026 B 0.18445(11) 0.5371(3) 0.41950(10) 0.0207(7) 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
Si01 C00W 1.883(2) . ?
Si01 C01F 1.863(2) . ?
Si01 C01J 1.864(2) . ?
Si01 C01Y 1.864(2) . ?
Si02 C00P 1.878(2) . ?
Si02 C015 1.871(2) . ?
Si02 C01V 1.865(2) . ?
Si02 C021 1.874(2) . ?
Si03 C00M 1.883(2) . ?
Si03 C01I 1.856(3) . ?
Si03 C01N 1.866(2) . ?
Si03 C025 1.861(2) . ?
Si04 C00O 1.885(2) . ?
Si04 C01P 1.863(2) . ?
Si04 C01T 1.863(2) . ?
Si04 C020 1.862(2) . ?
Si05 C00V 1.882(2) . ?
Si05 C01M 1.861(2) . ?
Si05 C01O 1.855(2) . ?
Si05 C01Z 1.869(2) . ?
Si06 C012 1.884(2) . ?
Si06 C01G 1.878(2) . ?
Si06 C01W 1.863(2) . ?
Si06 C01X 1.871(2) . ?
N007 C00D 1.446(2) . ?
N007 B01Q 1.457(3) . ?
N007 B01S 1.441(3) . ?
N008 C00F 1.449(2) . ?
N008 B01E 1.451(3) . ?
N008 B023 1.437(3) . ?
N009 C00E 1.448(2) . ?
N009 B01E 1.457(3) . ?
N009 B022 1.444(3) . ?
N00A C00G 1.442(3) . ?
N00A B022 1.455(3) . ?
N00A B023 1.455(3) . ?
N00B C00I 1.448(2) . ?
N00B B01Q 1.454(3) . ?
N00B B026 1.435(3) . ?
N00C C00H 1.435(3) . ?
N00C B01S 1.451(3) . ?
N00C B026 1.455(3) . ?
C00D C00K 1.372(3) . ?
C00D C00N 1.394(3) . ?
C00E C00L 1.393(3) . ?
C00E C00R 1.373(3) . ?
C00F C00J 1.383(3) . ?
C00F C00S 1.369(3) . ?
C00G C00U 1.388(3) . ?
C00G C010 1.383(3) . ?
C00H C011 1.376(3) . ?
C00H C016 1.380(3) . ?
C00I C00Q 1.386(3) . ?
C00I C00Y 1.377(3) . ?
C00J H00J 0.9500 . ?
C00J C00Z 1.386(3) . ?
C00K H00K 0.9500 . ?
C00K C01A 1.397(3) . ?
C00L H00L 0.9500 . ?
C00L C01H 1.392(3) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M B023 1.569(3) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.390(3) . ?
C00O H00E 0.9900 . ?
C00O H00F 0.9900 . ?
C00O B01S 1.573(3) . ?
C00P H00G 0.9900 . ?
C00P H00H 0.9900 . ?
C00P B01Q 1.558(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.388(3) . ?
C00R H00R 0.9500 . ?
C00R C01C 1.395(3) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.396(3) . ?
C00T H00T 0.9500 . ?
C00T C01B 1.382(3) . ?
C00U H00U 0.9500 . ?
C00U C01L 1.388(3) . ?
C00V H00I 0.9900 . ?
C00V H00M 0.9900 . ?
C00V B026 1.570(3) . ?
C00W H00C 0.9900 . ?
C00W H00D 0.9900 . ?
C00W B022 1.570(3) . ?
C00X H00X 0.9500 . ?
C00X C019 1.368(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.393(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.379(3) . ?
C010 H010 0.9500 . ?
C010 C01D 1.386(3) . ?
C011 H011 0.9500 . ?
C011 C01R 1.390(3) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 B01E 1.554(3) . ?
C013 H013 0.9500 . ?
C013 C014 1.379(3) . ?
C013 C017 1.379(3) . ?
C014 H014 0.9500 . ?
C015 H1 0.9800 . ?
C015 H 0.9800 . ?
C015 HA 0.9800 . ?
C016 H016 0.9500 . ?
C016 C01U 1.397(3) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01C 1.391(3) . ?
C018 C01H 1.367(3) . ?
C019 H019 0.9500 . ?
C019 C01A 1.386(3) . ?
C01A H2 0.9500 . ?
C01B H01C 0.9500 . ?
C01C H01D 0.9500 . ?
C01D H01E 0.9500 . ?
C01D C01K 1.379(3) . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01G H01I 0.9800 . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01H H01L 0.9500 . ?
C01I H01M 0.9800 . ?
C01I H01N 0.9800 . ?
C01I H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01J H01R 0.9800 . ?
C01K H01S 0.9500 . ?
C01K C01L 1.367(3) . ?
C01L H01T 0.9500 . ?
C01M H3 0.9800 . ?
C01M HB 0.9800 . ?
C01M HC 0.9800 . ?
C01N H01U 0.9800 . ?
C01N H01V 0.9800 . ?
C01N H01W 0.9800 . ?
C01O H4 0.9800 . ?
C01O HD 0.9800 . ?
C01O HE 0.9800 . ?
C01P H5 0.9800 . ?
C01P HF 0.9800 . ?
C01P HG 0.9800 . ?
C01R H6 0.9500 . ?
C01R C024 1.369(4) . ?
C01T H7 0.9800 . ?
C01T HH 0.9800 . ?
C01T HI 0.9800 . ?
C01U H8 0.9500 . ?
C01U C024 1.368(4) . ?
C01V H9 0.9800 . ?
C01V HJ 0.9800 . ?
C01V HK 0.9800 . ?
C01W H01X 0.9800 . ?
C01W H01Y 0.9800 . ?
C01W HL 0.9800 . ?
C01X H01Z 0.9800 . ?
C01X HM 0.9800 . ?
C01X HN 0.9800 . ?
C01Y H01 0.9800 . ?
C01Y HO 0.9800 . ?
C01Y HP 0.9800 . ?
C01Z H10 0.9800 . ?
C01Z HQ 0.9800 . ?
C01Z HR 0.9800 . ?
C020 H02D 0.9800 . ?
C020 H02E 0.9800 . ?
C020 H02F 0.9800 . ?
C021 H02G 0.9800 . ?
C021 H02H 0.9800 . ?
C021 H02I 0.9800 . ?
C024 H024 0.9500 . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 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
C01F Si01 C00W 112.85(10) . . ?
C01F Si01 C01J 108.94(11) . . ?
C01J Si01 C00W 109.47(12) . . ?
C01Y Si01 C00W 108.50(10) . . ?
C01Y Si01 C01F 108.34(11) . . ?
C01Y Si01 C01J 108.65(10) . . ?
C015 Si02 C00P 110.87(10) . . ?
C015 Si02 C021 108.67(11) . . ?
C01V Si02 C00P 108.96(11) . . ?
C01V Si02 C015 110.35(10) . . ?
C01V Si02 C021 108.51(11) . . ?
C021 Si02 C00P 109.43(10) . . ?
C01I Si03 C00M 112.25(10) . . ?
C01I Si03 C01N 108.90(11) . . ?
C01I Si03 C025 109.05(12) . . ?
C01N Si03 C00M 110.50(10) . . ?
C025 Si03 C00M 107.80(11) . . ?
C025 Si03 C01N 108.23(11) . . ?
C01P Si04 C00O 112.44(10) . . ?
C01P Si04 C01T 109.54(12) . . ?
C01T Si04 C00O 108.33(10) . . ?
C020 Si04 C00O 110.20(12) . . ?
C020 Si04 C01P 107.99(11) . . ?
C020 Si04 C01T 108.26(11) . . ?
C01M Si05 C00V 111.04(9) . . ?
C01M Si05 C01Z 109.63(11) . . ?
C01O Si05 C00V 108.50(11) . . ?
C01O Si05 C01M 109.37(12) . . ?
C01O Si05 C01Z 108.93(10) . . ?
C01Z Si05 C00V 109.34(10) . . ?
C01G Si06 C012 111.52(10) . . ?
C01W Si06 C012 108.89(11) . . ?
C01W Si06 C01G 109.69(11) . . ?
C01W Si06 C01X 107.68(11) . . ?
C01X Si06 C012 110.03(10) . . ?
C01X Si06 C01G 108.96(12) . . ?
C00D N007 B01Q 117.09(17) . . ?
B01S N007 C00D 119.21(16) . . ?
B01S N007 B01Q 123.58(16) . . ?
C00F N008 B01E 117.24(18) . . ?
B023 N008 C00F 118.04(16) . . ?
B023 N008 B01E 124.69(17) . . ?
C00E N009 B01E 117.57(17) . . ?
B022 N009 C00E 118.96(16) . . ?
B022 N009 B01E 123.41(16) . . ?
C00G N00A B022 117.73(17) . . ?
C00G N00A B023 119.13(16) . . ?
B023 N00A B022 123.07(19) . . ?
C00I N00B B01Q 117.14(18) . . ?
B026 N00B C00I 118.64(16) . . ?
B026 N00B B01Q 124.14(17) . . ?
C00H N00C B01S 118.27(17) . . ?
C00H N00C B026 118.41(16) . . ?
B01S N00C B026 123.19(19) . . ?
C00K C00D N007 121.04(18) . . ?
C00K C00D C00N 119.24(18) . . ?
C00N C00D N007 119.7(2) . . ?
C00L C00E N009 120.1(2) . . ?
C00R C00E N009 120.85(18) . . ?
C00R C00E C00L 119.05(19) . . ?
C00J C00F N008 119.8(2) . . ?
C00S C00F N008 120.93(18) . . ?
C00S C00F C00J 119.3(2) . . ?
C00U C00G N00A 120.0(2) . . ?
C010 C00G N00A 121.3(2) . . ?
C010 C00G C00U 118.7(2) . . ?
C011 C00H N00C 120.1(2) . . ?
C011 C00H C016 118.7(2) . . ?
C016 C00H N00C 121.1(2) . . ?
C00Q C00I N00B 120.3(2) . . ?
C00Y C00I N00B 120.4(2) . . ?
C00Y C00I C00Q 119.2(2) . . ?
C00F C00J H00J 119.9 . . ?
C00F C00J C00Z 120.2(2) . . ?
C00Z C00J H00J 119.9 . . ?
C00D C00K H00K 119.7 . . ?
C00D C00K C01A 120.5(2) . . ?
C01A C00K H00K 119.7 . . ?
C00E C00L H00L 120.0 . . ?
C01H C00L C00E 120.1(2) . . ?
C01H C00L H00L 120.0 . . ?
Si03 C00M H00A 107.1 . . ?
Si03 C00M H00B 107.1 . . ?
H00A C00M H00B 106.8 . . ?
B023 C00M Si03 121.04(16) . . ?
B023 C00M H00A 107.1 . . ?
B023 C00M H00B 107.1 . . ?
C00D C00N H00N 119.9 . . ?
C00X C00N C00D 120.2(2) . . ?
C00X C00N H00N 119.9 . . ?
Si04 C00O H00E 107.4 . . ?
Si04 C00O H00F 107.4 . . ?
H00E C00O H00F 107.0 . . ?
B01S C00O Si04 119.60(16) . . ?
B01S C00O H00E 107.4 . . ?
B01S C00O H00F 107.4 . . ?
Si02 C00P H00G 108.4 . . ?
Si02 C00P H00H 108.4 . . ?
H00G C00P H00H 107.5 . . ?
B01Q C00P Si02 115.33(16) . . ?
B01Q C00P H00G 108.4 . . ?
B01Q C00P H00H 108.4 . . ?
C00I C00Q H00Q 119.9 . . ?
C00I C00Q C014 120.1(2) . . ?
C014 C00Q H00Q 119.9 . . ?
C00E C00R H00R 119.4 . . ?
C00E C00R C01C 121.2(2) . . ?
C01C C00R H00R 119.4 . . ?
C00F C00S H00S 119.6 . . ?
C00F C00S C00T 120.8(2) . . ?
C00T C00S H00S 119.6 . . ?
C00S C00T H00T 120.1 . . ?
C01B C00T C00S 119.8(2) . . ?
C01B C00T H00T 120.1 . . ?
C00G C00U H00U 119.7 . . ?
C01L C00U C00G 120.5(3) . . ?
C01L C00U H00U 119.7 . . ?
Si05 C00V H00I 108.0 . . ?
Si05 C00V H00M 108.0 . . ?
H00I C00V H00M 107.3 . . ?
B026 C00V Si05 117.16(17) . . ?
B026 C00V H00I 108.0 . . ?
B026 C00V H00M 108.0 . . ?
Si01 C00W H00C 107.2 . . ?
Si01 C00W H00D 107.2 . . ?
H00C C00W H00D 106.8 . . ?
B022 C00W Si01 120.63(16) . . ?
B022 C00W H00C 107.2 . . ?
B022 C00W H00D 107.2 . . ?
C00N C00X H00X 119.9 . . ?
C019 C00X C00N 120.2(2) . . ?
C019 C00X H00X 119.9 . . ?
C00I C00Y H00Y 119.7 . . ?
C00I C00Y C017 120.5(2) . . ?
C017 C00Y H00Y 119.7 . . ?
C00J C00Z H00Z 119.7 . . ?
C01B C00Z C00J 120.6(2) . . ?
C01B C00Z H00Z 119.7 . . ?
C00G C010 H010 119.6 . . ?
C00G C010 C01D 120.7(2) . . ?
C01D C010 H010 119.6 . . ?
C00H C011 H011 119.7 . . ?
C00H C011 C01R 120.7(3) . . ?
C01R C011 H011 119.7 . . ?
Si06 C012 H01A 108.1 . . ?
Si06 C012 H01B 108.1 . . ?
H01A C012 H01B 107.3 . . ?
B01E C012 Si06 116.65(16) . . ?
B01E C012 H01A 108.1 . . ?
B01E C012 H01B 108.1 . . ?
C014 C013 H013 120.3 . . ?
C014 C013 C017 119.4(2) . . ?
C017 C013 H013 120.3 . . ?
C00Q C014 H014 119.7 . . ?
C013 C014 C00Q 120.6(2) . . ?
C013 C014 H014 119.7 . . ?
Si02 C015 H1 109.5 . . ?
Si02 C015 H 109.5 . . ?
Si02 C015 HA 109.5 . . ?
H1 C015 H 109.5 . . ?
H1 C015 HA 109.5 . . ?
H C015 HA 109.5 . . ?
C00H C016 H016 119.9 . . ?
C00H C016 C01U 120.2(3) . . ?
C01U C016 H016 119.9 . . ?
C00Y C017 H017 119.9 . . ?
C013 C017 C00Y 120.1(2) . . ?
C013 C017 H017 119.9 . . ?
C01C C018 H018 119.9 . . ?
C01H C018 H018 119.9 . . ?
C01H C018 C01C 120.2(2) . . ?
C00X C019 H019 120.0 . . ?
C00X C019 C01A 120.0(2) . . ?
C01A C019 H019 120.0 . . ?
C00K C01A H2 120.1 . . ?
C019 C01A C00K 119.7(2) . . ?
C019 C01A H2 120.1 . . ?
C00T C01B H01C 120.4 . . ?
C00Z C01B C00T 119.3(2) . . ?
C00Z C01B H01C 120.4 . . ?
C00R C01C H01D 120.4 . . ?
C018 C01C C00R 119.1(2) . . ?
C018 C01C H01D 120.4 . . ?
C010 C01D H01E 120.1 . . ?
C01K C01D C010 119.7(3) . . ?
C01K C01D H01E 120.1 . . ?
N008 B01E N009 115.7(2) . . ?
N008 B01E C012 121.41(18) . . ?
N009 B01E C012 122.83(17) . . ?
Si01 C01F H01F 109.5 . . ?
Si01 C01F H01G 109.5 . . ?
Si01 C01F H01H 109.5 . . ?
H01F C01F H01G 109.5 . . ?
H01F C01F H01H 109.5 . . ?
H01G C01F H01H 109.5 . . ?
Si06 C01G H01I 109.5 . . ?
Si06 C01G H01J 109.5 . . ?
Si06 C01G H01K 109.5 . . ?
H01I C01G H01J 109.5 . . ?
H01I C01G H01K 109.5 . . ?
H01J C01G H01K 109.5 . . ?
C00L C01H H01L 119.8 . . ?
C018 C01H C00L 120.4(2) . . ?
C018 C01H H01L 119.8 . . ?
Si03 C01I H01M 109.5 . . ?
Si03 C01I H01N 109.5 . . ?
Si03 C01I H01O 109.5 . . ?
H01M C01I H01N 109.5 . . ?
H01M C01I H01O 109.5 . . ?
H01N C01I H01O 109.5 . . ?
Si01 C01J H01P 109.5 . . ?
Si01 C01J H01Q 109.5 . . ?
Si01 C01J H01R 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
H01P C01J H01R 109.5 . . ?
H01Q C01J H01R 109.5 . . ?
C01D C01K H01S 119.8 . . ?
C01L C01K C01D 120.3(3) . . ?
C01L C01K H01S 119.8 . . ?
C00U C01L H01T 120.0 . . ?
C01K C01L C00U 120.0(3) . . ?
C01K C01L H01T 120.0 . . ?
Si05 C01M H3 109.5 . . ?
Si05 C01M HB 109.5 . . ?
Si05 C01M HC 109.5 . . ?
H3 C01M HB 109.5 . . ?
H3 C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?
Si03 C01N H01U 109.5 . . ?
Si03 C01N H01V 109.5 . . ?
Si03 C01N H01W 109.5 . . ?
H01U C01N H01V 109.5 . . ?
H01U C01N H01W 109.5 . . ?
H01V C01N H01W 109.5 . . ?
Si05 C01O H4 109.5 . . ?
Si05 C01O HD 109.5 . . ?
Si05 C01O HE 109.5 . . ?
H4 C01O HD 109.5 . . ?
H4 C01O HE 109.5 . . ?
HD C01O HE 109.5 . . ?
Si04 C01P H5 109.5 . . ?
Si04 C01P HF 109.5 . . ?
Si04 C01P HG 109.5 . . ?
H5 C01P HF 109.5 . . ?
H5 C01P HG 109.5 . . ?
HF C01P HG 109.5 . . ?
N007 B01Q C00P 122.42(17) . . ?
N00B B01Q N007 115.8(2) . . ?
N00B B01Q C00P 121.59(19) . . ?
C011 C01R H6 119.7 . . ?
C024 C01R C011 120.5(3) . . ?
C024 C01R H6 119.7 . . ?
N007 B01S N00C 116.76(19) . . ?
N007 B01S C00O 122.18(18) . . ?
N00C B01S C00O 121.0(2) . . ?
Si04 C01T H7 109.5 . . ?
Si04 C01T HH 109.5 . . ?
Si04 C01T HI 109.5 . . ?
H7 C01T HH 109.5 . . ?
H7 C01T HI 109.5 . . ?
HH C01T HI 109.5 . . ?
C016 C01U H8 119.7 . . ?
C024 C01U C016 120.6(3) . . ?
C024 C01U H8 119.7 . . ?
Si02 C01V H9 109.5 . . ?
Si02 C01V HJ 109.5 . . ?
Si02 C01V HK 109.5 . . ?
H9 C01V HJ 109.5 . . ?
H9 C01V HK 109.5 . . ?
HJ C01V HK 109.5 . . ?
Si06 C01W H01X 109.5 . . ?
Si06 C01W H01Y 109.5 . . ?
Si06 C01W HL 109.5 . . ?
H01X C01W H01Y 109.5 . . ?
H01X C01W HL 109.5 . . ?
H01Y C01W HL 109.5 . . ?
Si06 C01X H01Z 109.5 . . ?
Si06 C01X HM 109.5 . . ?
Si06 C01X HN 109.5 . . ?
H01Z C01X HM 109.5 . . ?
H01Z C01X HN 109.5 . . ?
HM C01X HN 109.5 . . ?
Si01 C01Y H01 109.5 . . ?
Si01 C01Y HO 109.5 . . ?
Si01 C01Y HP 109.5 . . ?
H01 C01Y HO 109.5 . . ?
H01 C01Y HP 109.5 . . ?
HO C01Y HP 109.5 . . ?
Si05 C01Z H10 109.5 . . ?
Si05 C01Z HQ 109.5 . . ?
Si05 C01Z HR 109.5 . . ?
H10 C01Z HQ 109.5 . . ?
H10 C01Z HR 109.5 . . ?
HQ C01Z HR 109.5 . . ?
Si04 C020 H02D 109.5 . . ?
Si04 C020 H02E 109.5 . . ?
Si04 C020 H02F 109.5 . . ?
H02D C020 H02E 109.5 . . ?
H02D C020 H02F 109.5 . . ?
H02E C020 H02F 109.5 . . ?
Si02 C021 H02G 109.5 . . ?
Si02 C021 H02H 109.5 . . ?
Si02 C021 H02I 109.5 . . ?
H02G C021 H02H 109.5 . . ?
H02G C021 H02I 109.5 . . ?
H02H C021 H02I 109.5 . . ?
N009 B022 N00A 116.84(19) . . ?
N009 B022 C00W 122.58(18) . . ?
N00A B022 C00W 120.6(2) . . ?
N008 B023 N00A 116.05(18) . . ?
N008 B023 C00M 121.74(19) . . ?
N00A B023 C00M 122.2(2) . . ?
C01R C024 H024 120.4 . . ?
C01U C024 C01R 119.3(3) . . ?
C01U C024 H024 120.4 . . ?
Si03 C025 H02A 109.5 . . ?
Si03 C025 H02B 109.5 . . ?
Si03 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
N00B B026 N00C 116.45(18) . . ?
N00B B026 C00V 121.96(19) . . ?
N00C B026 C00V 121.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si01 C00W B022 N009 -77.5(3) . . . . ?
Si01 C00W B022 N00A 104.1(2) . . . . ?
Si02 C00P B01Q N007 -85.6(2) . . . . ?
Si02 C00P B01Q N00B 89.6(2) . . . . ?
Si03 C00M B023 N008 98.8(2) . . . . ?
Si03 C00M B023 N00A -82.8(3) . . . . ?
Si04 C00O B01S N007 -77.3(2) . . . . ?
Si04 C00O B01S N00C 104.3(2) . . . . ?
Si05 C00V B026 N00B 87.9(2) . . . . ?
Si05 C00V B026 N00C -91.2(2) . . . . ?
Si06 C012 B01E N008 98.8(2) . . . . ?
Si06 C012 B01E N009 -78.8(3) . . . . ?
N007 C00D C00K C01A 178.40(19) . . . . ?
N007 C00D C00N C00X -179.23(18) . . . . ?
N008 C00F C00J C00Z -179.64(19) . . . . ?
N008 C00F C00S C00T 179.76(19) . . . . ?
N009 C00E C00L C01H -179.30(18) . . . . ?
N009 C00E C00R C01C 178.53(19) . . . . ?
N00A C00G C00U C01L 177.06(16) . . . . ?
N00A C00G C010 C01D -177.32(17) . . . . ?
N00B C00I C00Q C014 -178.85(18) . . . . ?
N00B C00I C00Y C017 178.38(18) . . . . ?
N00C C00H C011 C01R -179.83(17) . . . . ?
N00C C00H C016 C01U 178.88(17) . . . . ?
C00D N007 B01Q N00B -177.56(19) . . . . ?
C00D N007 B01Q C00P -2.1(3) . . . . ?
C00D N007 B01S N00C 177.13(19) . . . . ?
C00D N007 B01S C00O -1.3(3) . . . . ?
C00D C00K C01A C019 0.8(3) . . . . ?
C00D C00N C00X C019 0.9(3) . . . . ?
C00E N009 B01E N008 -178.03(19) . . . . ?
C00E N009 B01E C012 -0.3(3) . . . . ?
C00E N009 B022 N00A -179.94(19) . . . . ?
C00E N009 B022 C00W 1.6(3) . . . . ?
C00E C00L C01H C018 0.6(3) . . . . ?
C00E C00R C01C C018 1.0(3) . . . . ?
C00F N008 B01E N009 179.07(18) . . . . ?
C00F N008 B01E C012 1.3(3) . . . . ?
C00F N008 B023 N00A 178.72(18) . . . . ?
C00F N008 B023 C00M -2.7(3) . . . . ?
C00F C00J C00Z C01B -0.4(3) . . . . ?
C00F C00S C00T C01B 0.2(3) . . . . ?
C00G N00A B022 N009 177.7(2) . . . . ?
C00G N00A B022 C00W -3.8(3) . . . . ?
C00G N00A B023 N008 -177.6(2) . . . . ?
C00G N00A B023 C00M 3.9(3) . . . . ?
C00G C00U C01L C01K 0.4(3) . . . . ?
C00G C010 C01D C01K 0.2(3) . . . . ?
C00H N00C B01S N007 -177.1(2) . . . . ?
C00H N00C B01S C00O 1.3(3) . . . . ?
C00H N00C B026 N00B 177.6(2) . . . . ?
C00H N00C B026 C00V -3.2(3) . . . . ?
C00H C011 C01R C024 1.1(3) . . . . ?
C00H C016 C01U C024 0.8(3) . . . . ?
C00I N00B B01Q N007 178.85(18) . . . . ?
C00I N00B B01Q C00P 3.4(3) . . . . ?
C00I N00B B026 N00C -178.96(19) . . . . ?
C00I N00B B026 C00V 1.9(3) . . . . ?
C00I C00Q C014 C013 0.2(3) . . . . ?
C00I C00Y C017 C013 0.7(3) . . . . ?
C00J C00F C00S C00T -0.5(3) . . . . ?
C00J C00Z C01B C00T 0.1(3) . . . . ?
C00K C00D C00N C00X -0.6(3) . . . . ?
C00L C00E C00R C01C -0.6(3) . . . . ?
C00N C00D C00K C01A -0.2(3) . . . . ?
C00N C00X C019 C01A -0.3(3) . . . . ?
C00Q C00I C00Y C017 -0.9(3) . . . . ?
C00R C00E C00L C01H -0.2(3) . . . . ?
C00S C00F C00J C00Z 0.6(3) . . . . ?
C00S C00T C01B C00Z 0.0(3) . . . . ?
C00U C00G C010 C01D -0.3(3) . . . . ?
C00X C019 C01A C00K -0.5(4) . . . . ?
C00Y C00I C00Q C014 0.4(3) . . . . ?
C010 C00G C00U C01L 0.0(3) . . . . ?
C010 C01D C01K C01L 0.2(3) . . . . ?
C011 C00H C016 C01U -0.4(3) . . . . ?
C011 C01R C024 C01U -0.6(3) . . . . ?
C014 C013 C017 C00Y 0.0(3) . . . . ?
C015 Si02 C00P B01Q -0.36(17) . . . . ?
C016 C00H C011 C01R -0.6(3) . . . . ?
C016 C01U C024 C01R -0.3(3) . . . . ?
C017 C013 C014 C00Q -0.4(3) . . . . ?
C01C C018 C01H C00L -0.2(4) . . . . ?
C01D C01K C01L C00U -0.5(3) . . . . ?
B01E N008 C00F C00J 102.5(2) . . . . ?
B01E N008 C00F C00S -77.8(3) . . . . ?
B01E N008 B023 N00A -3.2(3) . . . . ?
B01E N008 B023 C00M 175.4(2) . . . . ?
B01E N009 C00E C00L 108.2(2) . . . . ?
B01E N009 C00E C00R -70.9(3) . . . . ?
B01E N009 B022 N00A 2.8(3) . . . . ?
B01E N009 B022 C00W -175.7(2) . . . . ?
C01F Si01 C00W B022 -7.7(2) . . . . ?
C01G Si06 C012 B01E -5.53(18) . . . . ?
C01H C018 C01C C00R -0.6(3) . . . . ?
C01I Si03 C00M B023 -1.0(2) . . . . ?
C01J Si01 C00W B022 -129.20(17) . . . . ?
C01M Si05 C00V B026 5.7(2) . . . . ?
C01N Si03 C00M B023 -122.77(19) . . . . ?
C01O Si05 C00V B026 125.95(18) . . . . ?
C01P Si04 C00O B01S -4.59(19) . . . . ?
B01Q N007 C00D C00K -71.1(3) . . . . ?
B01Q N007 C00D C00N 107.5(2) . . . . ?
B01Q N007 B01S N00C 1.1(3) . . . . ?
B01Q N007 B01S C00O -177.4(2) . . . . ?
B01Q N00B C00I C00Q 76.8(2) . . . . ?
B01Q N00B C00I C00Y -102.5(2) . . . . ?
B01Q N00B B026 N00C -2.2(3) . . . . ?
B01Q N00B B026 C00V 178.7(2) . . . . ?
B01S N007 C00D C00K 112.6(2) . . . . ?
B01S N007 C00D C00N -68.8(3) . . . . ?
B01S N007 B01Q N00B -1.4(3) . . . . ?
B01S N007 B01Q C00P 174.0(2) . . . . ?
B01S N00C C00H C011 103.1(2) . . . . ?
B01S N00C C00H C016 -76.1(2) . . . . ?
B01S N00C B026 N00B 1.8(3) . . . . ?
B01S N00C B026 C00V -179.1(2) . . . . ?
C01T Si04 C00O B01S 116.61(17) . . . . ?
C01V Si02 C00P B01Q 121.28(16) . . . . ?
C01W Si06 C012 B01E 115.65(17) . . . . ?
C01X Si06 C012 B01E -126.56(16) . . . . ?
C01Y Si01 C00W B022 112.38(17) . . . . ?
C01Z Si05 C00V B026 -115.37(19) . . . . ?
C020 Si04 C00O B01S -125.12(17) . . . . ?
C021 Si02 C00P B01Q -120.22(16) . . . . ?
B022 N009 C00E C00L -69.3(3) . . . . ?
B022 N009 C00E C00R 111.6(2) . . . . ?
B022 N009 B01E N008 -0.7(3) . . . . ?
B022 N009 B01E C012 177.0(2) . . . . ?
B022 N00A C00G C00U -76.0(2) . . . . ?
B022 N00A C00G C010 101.0(2) . . . . ?
B022 N00A B023 N008 5.4(3) . . . . ?
B022 N00A B023 C00M -173.1(2) . . . . ?
B023 N008 C00F C00J -79.3(3) . . . . ?
B023 N008 C00F C00S 100.5(2) . . . . ?
B023 N008 B01E N009 1.0(3) . . . . ?
B023 N008 B01E C012 -176.8(2) . . . . ?
B023 N00A C00G C00U 106.8(2) . . . . ?
B023 N00A C00G C010 -76.2(2) . . . . ?
B023 N00A B022 N009 -5.3(3) . . . . ?
B023 N00A B022 C00W 173.3(2) . . . . ?
C025 Si03 C00M B023 119.15(19) . . . . ?
B026 N00B C00I C00Q -106.2(2) . . . . ?
B026 N00B C00I C00Y 74.5(3) . . . . ?
B026 N00B B01Q N007 2.0(3) . . . . ?
B026 N00B B01Q C00P -173.4(2) . . . . ?
B026 N00C C00H C011 -73.0(2) . . . . ?
B026 N00C C00H C016 107.8(2) . . . . ?
B026 N00C B01S N007 -1.3(3) . . . . ?
B026 N00C B01S C00O 177.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapor diffusion CH2Cl2/MeOH'
