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

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

data_anga085_madi_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2106400'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_anga085_madi_a_sq   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: Reflections affected by beamstop
;

_audit_creation_method           'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        syn-2-O2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H70 B2 N2 O2'
_chemical_formula_sum            'C52 H70 B2 N2 O2'
_chemical_formula_weight         776.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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'

_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                   18.8333(4)
_cell_length_b                   15.3268(2)
_cell_length_c                   19.3381(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 116.438(2)
_cell_angle_gamma                90.0
_cell_volume                     4998.24(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.9(7)
_cell_measurement_reflns_used    13443
_cell_measurement_theta_min      3.9000
_cell_measurement_theta_max      77.2930

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(7)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26825
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.897
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4908
_reflns_number_gt                4421
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains 0.485 toluene molecules and 0.015 disordered pentane molecules
overlapping on an inversion center, which were treated as a diffuse
contribution to the overall scattering without specific atom positions by
SQUEEZE/PLATON (A. L. Spek, Acta Cryst., 2015, C71, 9-18). 200 Electrons were 
thus squeezed from the unit cell, which corresponds to 4 x (0.485 toluene + 0.015 pentane) molecules.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+4.6731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4908
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3_1 C 0.46806(10) 0.17574(11) 0.30653(9) 0.0288(3) Uani 1 1 d . . . . .
O1_1 O 0.45644(6) 0.31796(7) 0.23386(6) 0.0256(3) Uani 1 1 d . . . . .
B1_1 B 0.42332(10) 0.22910(13) 0.22512(10) 0.0258(4) Uani 1 1 d . . . . .
C4_1 C 0.43359(10) 0.13450(12) 0.34804(10) 0.0340(4) Uani 1 1 d . . . . .
H4_1 H 0.377539 0.135935 0.328543 0.041 Uiso 1 1 calc R U . . .
C5_1 C 0.47837(11) 0.09111(14) 0.41727(11) 0.0416(5) Uani 1 1 d . . . . .
H5_1 H 0.453387 0.063098 0.444465 0.050 Uiso 1 1 calc R U . . .
C6_1 C 0.55988(11) 0.08968(14) 0.44556(11) 0.0433(5) Uani 1 1 d . . . . .
H6_1 H 0.591517 0.060368 0.492633 0.052 Uiso 1 1 calc R U . . .
C7_1 C 0.59586(10) 0.13122(13) 0.40508(10) 0.0361(4) Uani 1 1 d . . . . .
H7_1 H 0.652023 0.129799 0.425827 0.043 Uiso 1 1 calc R U . . .
C2_1 C 0.55267(9) 0.17475(11) 0.33540(9) 0.0280(3) Uani 1 1 d . . . . .
C1_2 C 0.33132(9) 0.24925(11) 0.20939(9) 0.0262(3) Uani 1 1 d . . . . .
N1_2 N 0.30829(8) 0.31659(10) 0.23636(8) 0.0275(3) Uani 1 1 d . . . . .
C2_2 C 0.25904(9) 0.19106(12) 0.16480(10) 0.0327(4) Uani 1 1 d . . . . .
C3_2 C 0.20028(10) 0.21929(13) 0.19521(12) 0.0388(4) Uani 1 1 d . . . . .
H3A_2 H 0.145392 0.217112 0.153325 0.047 Uiso 1 1 calc R U . . .
H3AB_2 H 0.203975 0.180021 0.237334 0.047 Uiso 1 1 calc R U . . .
C4_2 C 0.22179(10) 0.31211(13) 0.22509(10) 0.0342(4) Uani 1 1 d . . . . .
C5_2 C 0.21848(11) 0.32452(15) 0.30184(12) 0.0436(5) Uani 1 1 d . . . . .
H5A_2 H 0.236664 0.383407 0.321480 0.065 Uiso 1 1 calc R U . . .
H5B_2 H 0.252818 0.281404 0.339172 0.065 Uiso 1 1 calc R U . . .
H5C_2 H 0.163812 0.316715 0.294188 0.065 Uiso 1 1 calc R U . . .
C6_2 C 0.17039(10) 0.38255(13) 0.17053(12) 0.0390(4) Uani 1 1 d . . . . .
H6A_2 H 0.168522 0.374260 0.119499 0.059 Uiso 1 1 calc R U . . .
H6B_2 H 0.192868 0.440017 0.190731 0.059 Uiso 1 1 calc R U . . .
H6C_2 H 0.116594 0.378825 0.166155 0.059 Uiso 1 1 calc R U . . .
C7_2 C 0.22814(11) 0.21839(13) 0.07891(10) 0.0386(4) Uani 1 1 d . . . . .
H7A_2 H 0.192609 0.173128 0.045586 0.058 Uiso 1 1 calc R U . . .
H7B_2 H 0.273119 0.225649 0.066837 0.058 Uiso 1 1 calc R U . . .
H7C_2 H 0.199210 0.273639 0.070113 0.058 Uiso 1 1 calc R U . . .
C8_2 C 0.27494(11) 0.09291(12) 0.17394(12) 0.0405(4) Uani 1 1 d . . . . .
H8A_2 H 0.228585 0.061519 0.136092 0.061 Uiso 1 1 calc R U . . .
H8B_2 H 0.285177 0.075004 0.226196 0.061 Uiso 1 1 calc R U . . .
H8C_2 H 0.321259 0.079296 0.165376 0.061 Uiso 1 1 calc R U . . .
C1_3 C 0.35281(9) 0.39718(11) 0.26938(9) 0.0280(3) Uani 1 1 d . . . . .
C2_3 C 0.34967(9) 0.46421(11) 0.21842(10) 0.0291(4) Uani 1 1 d . . . . .
C3_3 C 0.38888(10) 0.54199(12) 0.25015(11) 0.0349(4) Uani 1 1 d . . . . .
H3_3 H 0.388385 0.587673 0.216737 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.42841(11) 0.55423(13) 0.32895(12) 0.0409(5) Uani 1 1 d . . . . .
H4_3 H 0.454077 0.608123 0.349438 0.049 Uiso 1 1 calc R U . . .
C5_3 C 0.43042(11) 0.48802(13) 0.37762(11) 0.0388(4) Uani 1 1 d . . . . .
H5_3 H 0.457582 0.497165 0.431821 0.047 Uiso 1 1 calc R U . . .
C6_3 C 0.39387(10) 0.40777(13) 0.35000(10) 0.0333(4) Uani 1 1 d . . . . .
C7_3 C 0.40774(11) 0.33740(15) 0.40970(10) 0.0392(4) Uani 1 1 d . . . . .
H7_3 H 0.378770 0.283563 0.382466 0.047 Uiso 1 1 calc R U . . .
C8_3 C 0.31095(10) 0.45635(12) 0.13063(10) 0.0327(4) Uani 1 1 d . . . . .
H8_3 H 0.281057 0.400044 0.115915 0.039 Uiso 1 1 calc R U . . .
C9_3 C 0.49656(11) 0.31583(15) 0.45352(11) 0.0421(5) Uani 1 1 d . . . . .
H9A_3 H 0.516737 0.299403 0.416559 0.063 Uiso 1 1 calc R U . . .
H9B_3 H 0.504159 0.267226 0.489065 0.063 Uiso 1 1 calc R U . . .
H9C_3 H 0.525405 0.367113 0.482859 0.063 Uiso 1 1 calc R U . . .
C10_3 C 0.37779(14) 0.3643(2) 0.46898(12) 0.0585(7) Uani 1 1 d . . . . .
H10A_3 H 0.322898 0.384834 0.441711 0.088 Uiso 1 1 calc R U . . .
H10B_3 H 0.411285 0.411195 0.501738 0.088 Uiso 1 1 calc R U . . .
H10C_3 H 0.380134 0.313923 0.501148 0.088 Uiso 1 1 calc R U . . .
C11_3 C 0.25280(12) 0.53079(14) 0.09113(12) 0.0442(5) Uani 1 1 d . . . . .
H11A_3 H 0.226487 0.520890 0.035218 0.066 Uiso 1 1 calc R U . . .
H11B_3 H 0.281701 0.586233 0.102148 0.066 Uiso 1 1 calc R U . . .
H11C_3 H 0.212960 0.532950 0.110703 0.066 Uiso 1 1 calc R U . . .
C12_3 C 0.37447(12) 0.45465(13) 0.10178(11) 0.0391(4) Uani 1 1 d . . . . .
H12A_3 H 0.349192 0.446657 0.045634 0.059 Uiso 1 1 calc R U . . .
H12B_3 H 0.411197 0.406331 0.126402 0.059 Uiso 1 1 calc R U . . .
H12C_3 H 0.403742 0.509889 0.114828 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3_1 C4_1 1.389(2) . ?
C3_1 C2_1 1.435(2) . ?
C3_1 B1_1 1.636(2) . ?
O1_1 O1_1 1.4730(19) 2_655 ?
O1_1 B1_1 1.476(2) . ?
B1_1 C1_2 1.650(2) . ?
B1_1 C2_1 1.655(2) 2_655 ?
C4_1 C5_1 1.393(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.382(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.396(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C2_1 1.395(2) . ?
C7_1 H7_1 0.9500 . ?
C1_2 N1_2 1.314(2) . ?
C1_2 C2_2 1.532(2) . ?
N1_2 C1_3 1.469(2) . ?
N1_2 C4_2 1.5459(19) . ?
C2_2 C3_2 1.529(2) . ?
C2_2 C8_2 1.529(3) . ?
C2_2 C7_2 1.553(3) . ?
C3_2 C4_2 1.521(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C6_2 1.519(3) . ?
C4_2 C5_2 1.525(3) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C1_3 C6_3 1.408(2) . ?
C1_3 C2_3 1.406(3) . ?
C2_3 C3_3 1.393(2) . ?
C2_3 C8_3 1.525(2) . ?
C3_3 C4_3 1.379(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.373(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.394(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.515(3) . ?
C7_3 C9_3 1.537(3) . ?
C7_3 C10_3 1.542(2) . ?
C7_3 H7_3 1.0000 . ?
C8_3 C12_3 1.529(2) . ?
C8_3 C11_3 1.530(3) . ?
C8_3 H8_3 1.0000 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 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
C4_1 C3_1 C2_1 119.62(15) . . ?
C4_1 C3_1 B1_1 127.64(15) . . ?
C2_1 C3_1 B1_1 112.74(14) . . ?
O1_1 O1_1 B1_1 112.50(8) 2_655 . ?
O1_1 B1_1 C3_1 109.93(13) . . ?
O1_1 B1_1 C1_2 101.77(13) . . ?
C3_1 B1_1 C1_2 108.65(13) . . ?
O1_1 B1_1 C2_1 108.11(12) . 2_655 ?
C3_1 B1_1 C2_1 104.06(13) . 2_655 ?
C1_2 B1_1 C2_1 124.00(13) . 2_655 ?
C3_1 C4_1 C5_1 122.27(16) . . ?
C3_1 C4_1 H4_1 118.9 . . ?
C5_1 C4_1 H4_1 118.9 . . ?
C6_1 C5_1 C4_1 118.60(16) . . ?
C6_1 C5_1 H5_1 120.7 . . ?
C4_1 C5_1 H5_1 120.7 . . ?
C5_1 C6_1 C7_1 120.12(17) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C2_1 C7_1 C6_1 122.67(16) . . ?
C2_1 C7_1 H7_1 118.7 . . ?
C6_1 C7_1 H7_1 118.7 . . ?
C7_1 C2_1 C3_1 116.73(15) . . ?
C7_1 C2_1 B1_1 134.29(15) . 2_655 ?
C3_1 C2_1 B1_1 108.99(13) . 2_655 ?
N1_2 C1_2 C2_2 108.25(13) . . ?
N1_2 C1_2 B1_1 125.39(14) . . ?
C2_2 C1_2 B1_1 126.29(14) . . ?
C1_2 N1_2 C1_3 127.39(13) . . ?
C1_2 N1_2 C4_2 114.99(13) . . ?
C1_3 N1_2 C4_2 117.40(13) . . ?
C3_2 C2_2 C8_2 111.84(16) . . ?
C3_2 C2_2 C1_2 103.45(14) . . ?
C8_2 C2_2 C1_2 115.38(14) . . ?
C3_2 C2_2 C7_2 110.14(15) . . ?
C8_2 C2_2 C7_2 110.48(15) . . ?
C1_2 C2_2 C7_2 105.13(14) . . ?
C4_2 C3_2 C2_2 107.14(14) . . ?
C4_2 C3_2 H3A_2 110.3 . . ?
C2_2 C3_2 H3A_2 110.3 . . ?
C4_2 C3_2 H3AB_2 110.3 . . ?
C2_2 C3_2 H3AB_2 110.3 . . ?
H3A_2 C3_2 H3AB_2 108.5 . . ?
C6_2 C4_2 C3_2 114.92(15) . . ?
C6_2 C4_2 C5_2 107.33(16) . . ?
C3_2 C4_2 C5_2 111.53(16) . . ?
C6_2 C4_2 N1_2 111.85(14) . . ?
C3_2 C4_2 N1_2 100.42(13) . . ?
C5_2 C4_2 N1_2 110.76(14) . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C4_2 C6_2 H6A_2 109.5 . . ?
C4_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C4_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_2 C8_2 H8A_2 109.5 . . ?
C2_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C2_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_3 C1_3 C2_3 121.51(16) . . ?
C6_3 C1_3 N1_2 120.26(16) . . ?
C2_3 C1_3 N1_2 118.15(14) . . ?
C3_3 C2_3 C1_3 117.90(16) . . ?
C3_3 C2_3 C8_3 117.07(16) . . ?
C1_3 C2_3 C8_3 124.91(15) . . ?
C4_3 C3_3 C2_3 121.52(19) . . ?
C4_3 C3_3 H3_3 119.2 . . ?
C2_3 C3_3 H3_3 119.2 . . ?
C5_3 C4_3 C3_3 119.58(18) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 122.08(17) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C1_3 117.39(18) . . ?
C5_3 C6_3 C7_3 116.61(16) . . ?
C1_3 C6_3 C7_3 125.81(16) . . ?
C6_3 C7_3 C9_3 110.44(15) . . ?
C6_3 C7_3 C10_3 112.34(18) . . ?
C9_3 C7_3 C10_3 108.43(16) . . ?
C6_3 C7_3 H7_3 108.5 . . ?
C9_3 C7_3 H7_3 108.5 . . ?
C10_3 C7_3 H7_3 108.5 . . ?
C2_3 C8_3 C12_3 110.09(14) . . ?
C2_3 C8_3 C11_3 112.22(15) . . ?
C12_3 C8_3 C11_3 109.45(15) . . ?
C2_3 C8_3 H8_3 108.3 . . ?
C12_3 C8_3 H8_3 108.3 . . ?
C11_3 C8_3 H8_3 108.3 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C8_3 C11_3 H11A_3 109.5 . . ?
C8_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C8_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C8_3 C12_3 H12A_3 109.5 . . ?
C8_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C8_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?

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
O1_1 O1_1 B1_1 C3_1 51.76(17) 2_655 . . . ?
O1_1 O1_1 B1_1 C1_2 166.78(12) 2_655 . . . ?
O1_1 O1_1 B1_1 C2_1 -61.22(16) 2_655 . . 2_655 ?
C4_1 C3_1 B1_1 O1_1 125.09(18) . . . . ?
C2_1 C3_1 B1_1 O1_1 -54.29(18) . . . . ?
C4_1 C3_1 B1_1 C1_2 14.5(2) . . . . ?
C2_1 C3_1 B1_1 C1_2 -164.86(14) . . . . ?
C4_1 C3_1 B1_1 C2_1 -119.34(18) . . . 2_655 ?
C2_1 C3_1 B1_1 C2_1 61.28(16) . . . 2_655 ?
C2_1 C3_1 C4_1 C5_1 -0.4(3) . . . . ?
B1_1 C3_1 C4_1 C5_1 -179.78(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.4(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.1(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.5(3) . . . . ?
C6_1 C7_1 C2_1 C3_1 0.4(3) . . . . ?
C6_1 C7_1 C2_1 B1_1 179.90(19) . . . 2_655 ?
C4_1 C3_1 C2_1 C7_1 0.0(3) . . . . ?
B1_1 C3_1 C2_1 C7_1 179.48(15) . . . . ?
C4_1 C3_1 C2_1 B1_1 -179.56(15) . . . 2_655 ?
B1_1 C3_1 C2_1 B1_1 -0.12(18) . . . 2_655 ?
O1_1 B1_1 C1_2 N1_2 -30.0(2) . . . . ?
C3_1 B1_1 C1_2 N1_2 85.93(19) . . . . ?
C2_1 B1_1 C1_2 N1_2 -151.60(16) 2_655 . . . ?
O1_1 B1_1 C1_2 C2_2 153.34(15) . . . . ?
C3_1 B1_1 C1_2 C2_2 -90.69(18) . . . . ?
C2_1 B1_1 C1_2 C2_2 31.8(2) 2_655 . . . ?
C2_2 C1_2 N1_2 C1_3 -167.22(15) . . . . ?
B1_1 C1_2 N1_2 C1_3 15.6(3) . . . . ?
C2_2 C1_2 N1_2 C4_2 7.22(19) . . . . ?
B1_1 C1_2 N1_2 C4_2 -169.92(14) . . . . ?
N1_2 C1_2 C2_2 C3_2 -19.41(19) . . . . ?
B1_1 C1_2 C2_2 C3_2 157.69(15) . . . . ?
N1_2 C1_2 C2_2 C8_2 -141.89(16) . . . . ?
B1_1 C1_2 C2_2 C8_2 35.2(2) . . . . ?
N1_2 C1_2 C2_2 C7_2 96.15(16) . . . . ?
B1_1 C1_2 C2_2 C7_2 -86.75(19) . . . . ?
C8_2 C2_2 C3_2 C4_2 149.16(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 24.36(19) . . . . ?
C7_2 C2_2 C3_2 C4_2 -87.58(18) . . . . ?
C2_2 C3_2 C4_2 C6_2 100.40(17) . . . . ?
C2_2 C3_2 C4_2 C5_2 -137.17(16) . . . . ?
C2_2 C3_2 C4_2 N1_2 -19.78(18) . . . . ?
C1_2 N1_2 C4_2 C6_2 -114.31(17) . . . . ?
C1_3 N1_2 C4_2 C6_2 60.72(19) . . . . ?
C1_2 N1_2 C4_2 C3_2 8.06(19) . . . . ?
C1_3 N1_2 C4_2 C3_2 -176.91(14) . . . . ?
C1_2 N1_2 C4_2 C5_2 126.01(17) . . . . ?
C1_3 N1_2 C4_2 C5_2 -59.0(2) . . . . ?
C1_2 N1_2 C1_3 C6_3 -99.09(19) . . . . ?
C4_2 N1_2 C1_3 C6_3 86.58(19) . . . . ?
C1_2 N1_2 C1_3 C2_3 84.1(2) . . . . ?
C4_2 N1_2 C1_3 C2_3 -90.27(17) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.2(2) . . . . ?
N1_2 C1_3 C2_3 C3_3 177.02(13) . . . . ?
C6_3 C1_3 C2_3 C8_3 176.08(15) . . . . ?
N1_2 C1_3 C2_3 C8_3 -7.1(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.2(2) . . . . ?
C8_3 C2_3 C3_3 C4_3 -177.43(15) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.0(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.3(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.3(2) . . . . ?
C4_3 C5_3 C6_3 C7_3 173.91(16) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.0(2) . . . . ?
N1_2 C1_3 C6_3 C5_3 -175.74(14) . . . . ?
C2_3 C1_3 C6_3 C7_3 -173.69(15) . . . . ?
N1_2 C1_3 C6_3 C7_3 9.6(2) . . . . ?
C5_3 C6_3 C7_3 C9_3 -60.8(2) . . . . ?
C1_3 C6_3 C7_3 C9_3 113.89(18) . . . . ?
C5_3 C6_3 C7_3 C10_3 60.4(2) . . . . ?
C1_3 C6_3 C7_3 C10_3 -124.91(18) . . . . ?
C3_3 C2_3 C8_3 C12_3 66.9(2) . . . . ?
C1_3 C2_3 C8_3 C12_3 -109.03(18) . . . . ?
C3_3 C2_3 C8_3 C11_3 -55.3(2) . . . . ?
C1_3 C2_3 C8_3 C11_3 128.80(17) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.048



_audit_creation_date             2021-02-24
_cell_oxdiff_length_a            18.8375(5)
_cell_oxdiff_length_b            15.3190(4)
_cell_oxdiff_length_c            19.3444(5)
_cell_oxdiff_angle_alpha         89.925(2)
_cell_oxdiff_angle_beta          116.443(3)
_cell_oxdiff_angle_gamma         89.990(2)
_cell_oxdiff_volume              4998.2(2)
_cell_oxdiff_measurement_reflns_used 13444
_oxdiff_exptl_absorpt_empirical_full_min 0.490
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083952000
_diffrn_orient_matrix_UB_12      0.0913387000
_diffrn_orient_matrix_UB_13      -0.0362589000
_diffrn_orient_matrix_UB_21      -0.0907988000
_diffrn_orient_matrix_UB_22      -0.0107168000
_diffrn_orient_matrix_UB_23      -0.0405651000
_diffrn_orient_matrix_UB_31      -0.0052590000
_diffrn_orient_matrix_UB_32      0.0406927000
_diffrn_orient_matrix_UB_33      0.0703618000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  25.00   0.50    0.95    --  -47.45  91.00-129.00  204
  2  ω    -12.00  54.00   0.50    0.95    --   47.45 -91.00 116.00  132
  3  ω   -118.00 -93.00   0.50    3.81    --  -86.25 -91.00 116.00   50
  4  ω    -88.00 -63.00   0.50    3.81    --  -86.25  91.00-129.00   50
  5  ω     69.00 136.00   0.50    3.81    --  107.75 -91.00 116.00  134
  6  ω     98.00 151.00   0.50    3.81    --  107.75  91.00-129.00  106
  7  ω   -118.00 -85.00   0.50    0.95    --  -47.45-125.00 -60.00   66
  8  ω    -20.00  28.00   0.50    0.95    --  -47.45  19.00 -30.00   96
  9  ω   -119.00 -70.00   0.50    0.95    --  -47.45-125.00-120.00   98
 10  ω    -49.00 -14.00   0.50    3.81    --  -86.25  45.00  60.00   70
 11  ω     35.00  69.00   0.50    3.81    --  107.75 -61.00-150.00   68
 12  ω    143.00 177.00   0.50    3.81    --  107.75  15.00 -30.00   68
 13  ω     35.00  70.00   0.50    3.81    --  107.75 -61.00   0.00   70
 14  ω     41.00  81.00   0.50    3.81    --  107.75 -77.00-180.00   80
 15  ω     40.00  70.00   0.50    3.81    --  107.75 -61.00 -60.00   60
 16  ω     41.00  67.00   0.50    3.81    --  107.75 -61.00  90.00   52
 17  ω     94.00 144.00   0.50    3.81    --  107.75  15.00-150.00  100
 18  ω     94.00 130.00   0.50    3.81    --  107.75  15.00 -30.00   72
 19  ω     41.00  67.00   0.50    3.81    --  107.75 -77.00  90.00   52
 20  ω     45.00  75.00   0.50    3.81    --  107.75-104.00 175.76   60
 21  ω     59.00  97.00   0.50    3.81    --  107.75 -77.00   0.00   76
 22  ω    131.00 178.00   0.50    3.81    --  107.75 125.00   0.00   94
 23  ω     99.00 127.00   0.50    3.81    --  107.75 125.00   0.00   56
 24  ω     38.00 102.00   0.50    3.81    --  107.75 -94.00   0.00  128
 25  ω     38.00  63.00   0.50    3.81    --  107.75-113.00 117.71   50
 26  ω     83.00 110.00   0.50    3.81    --  107.75-113.00 117.71   54
 27  ω     93.00 150.00   0.50    3.81    --  107.75 125.00 -30.00  114
 28  ω     37.00  81.00   0.50    3.81    --  107.75-125.00 120.00   88
 29  ω     40.00  80.00   0.50    3.81    --  107.75-125.00-120.00   80
 30  ω    114.00 149.00   0.50    3.81    --  107.75  30.00 -30.00   70
 31  ω     36.00  62.00   0.50    3.81    --  107.75 -77.00 -90.00   52
 32  ω     76.00 104.00   0.50    3.81    --  107.75 -77.00 -90.00   56
 33  ω    152.00 177.00   0.50    3.81    --  107.75 125.00 -60.00   50
 34  ω     70.00  96.00   0.50    3.81    --  107.75 -77.00  90.00   52
 35  ω     36.00  70.00   0.50    3.81    --  107.75 -61.00 -90.00   68
 36  ω    123.00 169.00   0.50    3.81    --  107.75  15.00  60.00   92
 37  ω     93.00 136.00   0.50    3.81    --  107.75 125.00 -60.00   86
 38  ω     82.00 109.00   0.50    3.81    --  107.75-104.00 175.76   54
 39  ω     83.00 109.00   0.50    3.81    --  107.75-145.00 -40.98   52
 40  ω     94.00 139.00   0.50    3.81    --  107.75 125.00  60.00   90
 41  ω     40.00  65.00   0.50    3.81    --  107.75 -61.00 150.00   50
 42  ω     43.00  69.00   0.50    3.81    --  107.75 -94.00 -60.00   52
 43  ω     38.00  66.00   0.50    3.81    --  107.75 -94.00 150.00   56
 44  ω     84.00 110.00   0.50    3.81    --  107.75-134.00  -7.38   52
 45  ω     38.00  64.00   0.50    3.81    --  107.75 -57.00-103.98   52
;
_diffrn_oxdiff_digest_frames     
;
0148d3cd82e86ba7051809eb269937604f03412c7b9
;
_diffrn_oxdiff_digest_hkl        
;
012655cb5eaa865aee306279e5df1bf728e4c6
;
_reflns_odcompleteness_completeness 98.48
_reflns_odcompleteness_theta     77.17
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         CHN2B2O
_chemical_oxdiff_usercomment     MAD322

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_AnGa073_MaDi_twin1_hklf5_a
_database_code_depnum_ccdc_archive 'CCDC 2106402'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        rac-2-S
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H70 B2 N2 S'
_chemical_formula_sum            'C52 H70 B2 N2 S'
_chemical_formula_weight         776.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.76760(10)
_cell_length_b                   17.41450(10)
_cell_length_c                   18.2598(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.2390(10)
_cell_angle_gamma                90
_cell_volume                     4484.92(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34003
_cell_measurement_theta_min      4.0540
_cell_measurement_theta_max      76.5570

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.903
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            15322
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         72.108
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15322
_reflns_number_gt                14326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

 Refined as a 2-component twin. BASF refined to value of 0.34046.
Five reflections affected strongly by the beamstop were omitted.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+3.4562P] 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         15322
_refine_ls_number_parameters     531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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
C2_10 C 0.34510(15) 0.59115(12) 0.29485(12) 0.0170(4) Uani 1 1 d . . . . .
S1_1 S 0.21550(4) 0.53926(3) 0.15765(3) 0.01728(11) Uani 1 1 d . . . . .
B1_1 B 0.32702(17) 0.51190(14) 0.24207(14) 0.0162(5) Uani 1 1 d . . . . .
C7_10 C 0.42461(16) 0.62602(13) 0.34462(12) 0.0194(4) Uani 1 1 d . . . . .
H7_10 H 0.485767 0.607884 0.345998 0.023 Uiso 1 1 calc R U . . .
B4_1 B 0.16848(17) 0.56625(14) 0.24344(14) 0.0170(5) Uani 1 1 d . . . . .
C6_10 C 0.41741(17) 0.68694(13) 0.39270(13) 0.0210(5) Uani 1 1 d . . . . .
H6_10 H 0.473178 0.708994 0.426284 0.025 Uiso 1 1 calc R U . . .
C5_10 C 0.32924(17) 0.71512(13) 0.39143(13) 0.0214(5) Uani 1 1 d . . . . .
H5_10 H 0.323960 0.756540 0.423770 0.026 Uiso 1 1 calc R U . . .
C4_10 C 0.24837(16) 0.68166(12) 0.34188(13) 0.0201(4) Uani 1 1 d . . . . .
H4_10 H 0.187718 0.701053 0.340377 0.024 Uiso 1 1 calc R U . . .
C3_10 C 0.25459(16) 0.62044(12) 0.29455(12) 0.0176(4) Uani 1 1 d . . . . .
C6_11 C 0.27973(15) 0.45727(12) 0.29427(12) 0.0168(4) Uani 1 1 d . . . . .
C7_11 C 0.32145(15) 0.39668(12) 0.34143(13) 0.0192(4) Uani 1 1 d . . . . .
H7_11 H 0.380466 0.377021 0.338916 0.023 Uiso 1 1 calc R U . . .
C8_11 C 0.27851(16) 0.36391(13) 0.39260(13) 0.0211(5) Uani 1 1 d . . . . .
H8_11 H 0.308606 0.323170 0.425442 0.025 Uiso 1 1 calc R U . . .
C9_11 C 0.19183(16) 0.39155(13) 0.39478(13) 0.0202(5) Uani 1 1 d . . . . .
H9_11 H 0.161915 0.369660 0.429289 0.024 Uiso 1 1 calc R U . . .
C10_11 C 0.14760(16) 0.45176(13) 0.34634(12) 0.0185(4) Uani 1 1 d . . . . .
H10_11 H 0.087316 0.469267 0.348006 0.022 Uiso 1 1 calc R U . . .
C5_11 C 0.18959(15) 0.48671(12) 0.29575(12) 0.0161(4) Uani 1 1 d . . . . .
C1_2 C 0.39651(14) 0.46308(12) 0.20433(11) 0.0164(4) Uani 1 1 d . . . . .
N1_2 N 0.48860(13) 0.46702(10) 0.21595(10) 0.0163(4) Uani 1 1 d . . . . .
C2_2 C 0.35787(15) 0.39994(12) 0.14323(12) 0.0185(4) Uani 1 1 d . . . . .
C3_2 C 0.44716(15) 0.35273(13) 0.14752(13) 0.0213(5) Uani 1 1 d . . . . .
H3A_2 H 0.454024 0.310126 0.184671 0.026 Uiso 1 1 calc R U . . .
H3AB_2 H 0.443212 0.330756 0.096659 0.026 Uiso 1 1 calc R U . . .
C4_2 C 0.53101(16) 0.40733(13) 0.17328(13) 0.0203(5) Uani 1 1 d . . . . .
C5_2 C 0.31940(17) 0.43849(14) 0.06330(13) 0.0239(5) Uani 1 1 d . . . . .
H5A_2 H 0.318625 0.400883 0.023193 0.036 Uiso 1 1 calc R U . . .
H5B_2 H 0.360427 0.481673 0.059704 0.036 Uiso 1 1 calc R U . . .
H5C_2 H 0.254871 0.457248 0.056558 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.27938(16) 0.34889(13) 0.15537(14) 0.0234(5) Uani 1 1 d . . . . .
H6A_2 H 0.261616 0.310232 0.114598 0.035 Uiso 1 1 calc R U . . .
H6B_2 H 0.223999 0.380472 0.154054 0.035 Uiso 1 1 calc R U . . .
H6C_2 H 0.302197 0.323222 0.205227 0.035 Uiso 1 1 calc R U . . .
C7_2 C 0.55914(19) 0.44548(15) 0.10779(14) 0.0282(5) Uani 1 1 d . . . . .
H7A_2 H 0.586745 0.406970 0.081587 0.042 Uiso 1 1 calc R U . . .
H7B_2 H 0.605842 0.485922 0.128519 0.042 Uiso 1 1 calc R U . . .
H7C_2 H 0.502847 0.467979 0.071285 0.042 Uiso 1 1 calc R U . . .
C8_2 C 0.61876(16) 0.36875(14) 0.22578(14) 0.0250(5) Uani 1 1 d . . . . .
H8A_2 H 0.642882 0.330861 0.196522 0.037 Uiso 1 1 calc R U . . .
H8B_2 H 0.602309 0.342982 0.267825 0.037 Uiso 1 1 calc R U . . .
H8C_2 H 0.667625 0.407544 0.246810 0.037 Uiso 1 1 calc R U . . .
C1_3 C 0.55223(14) 0.52472(13) 0.26134(12) 0.0173(4) Uani 1 1 d . . . . .
C2_3 C 0.56121(16) 0.59549(13) 0.22694(13) 0.0210(5) Uani 1 1 d . . . . .
C3_3 C 0.62821(17) 0.64708(14) 0.27059(14) 0.0264(5) Uani 1 1 d . . . . .
H3_3 H 0.636627 0.695255 0.249080 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.68246(18) 0.62955(15) 0.34436(15) 0.0290(6) Uani 1 1 d . . . . .
H4_3 H 0.727919 0.665447 0.372625 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.67110(16) 0.56029(14) 0.37726(14) 0.0253(5) Uani 1 1 d . . . . .
H5_3 H 0.708630 0.549193 0.428147 0.030 Uiso 1 1 calc R U . . .
C6_3 C 0.60497(16) 0.50604(13) 0.33669(13) 0.0202(5) Uani 1 1 d . . . . .
C7_3 C 0.49995(17) 0.62122(14) 0.14821(14) 0.0244(5) Uani 1 1 d . . . . .
H7_3 H 0.461365 0.576236 0.122523 0.029 Uiso 1 1 calc R U . . .
C8_3 C 0.43156(19) 0.68516(15) 0.15482(15) 0.0309(6) Uani 1 1 d . . . . .
H8A_3 H 0.390496 0.698529 0.103606 0.046 Uiso 1 1 calc R U . . .
H8B_3 H 0.467848 0.730486 0.178560 0.046 Uiso 1 1 calc R U . . .
H8C_3 H 0.392571 0.667370 0.186539 0.046 Uiso 1 1 calc R U . . .
C9_3 C 0.5594(2) 0.64891(16) 0.09698(16) 0.0343(6) Uani 1 1 d . . . . .
H9A_3 H 0.603860 0.608430 0.093142 0.051 Uiso 1 1 calc R U . . .
H9B_3 H 0.594843 0.695049 0.119415 0.051 Uiso 1 1 calc R U . . .
H9C_3 H 0.517344 0.660898 0.045731 0.051 Uiso 1 1 calc R U . . .
C10_3 C 0.58758(16) 0.43542(14) 0.37962(13) 0.0215(5) Uani 1 1 d . . . . .
H10_3 H 0.542766 0.400707 0.342329 0.026 Uiso 1 1 calc R U . . .
C11_3 C 0.54143(17) 0.45983(15) 0.44072(13) 0.0266(5) Uani 1 1 d . . . . .
H11A_3 H 0.482740 0.487958 0.416378 0.040 Uiso 1 1 calc R U . . .
H11B_3 H 0.585100 0.493001 0.478420 0.040 Uiso 1 1 calc R U . . .
H11C_3 H 0.526879 0.414153 0.466508 0.040 Uiso 1 1 calc R U . . .
C12_3 C 0.67828(17) 0.39013(15) 0.41881(14) 0.0281(5) Uani 1 1 d . . . . .
H12A_3 H 0.708889 0.374403 0.380353 0.042 Uiso 1 1 calc R U . . .
H12B_3 H 0.662070 0.344468 0.443686 0.042 Uiso 1 1 calc R U . . .
H12C_3 H 0.721756 0.422620 0.457382 0.042 Uiso 1 1 calc R U . . .
C10_4 C 0.07202(15) 0.61647(12) 0.20815(12) 0.0165(4) Uani 1 1 d . . . . .
N2_4 N -0.01050(12) 0.61390(10) 0.22162(10) 0.0155(4) Uani 1 1 d . . . . .
C2_4 C 0.06611(16) 0.67962(13) 0.14746(13) 0.0203(5) Uani 1 1 d . . . . .
C3_4 C -0.01710(16) 0.72918(13) 0.15450(13) 0.0216(5) Uani 1 1 d . . . . .
H3A_4 H 0.006042 0.770684 0.192502 0.026 Uiso 1 1 calc R U . . .
H3AB_4 H -0.050786 0.752650 0.104463 0.026 Uiso 1 1 calc R U . . .
C4_4 C -0.08313(15) 0.67508(12) 0.18069(12) 0.0189(4) Uani 1 1 d . . . . .
C5_4 C 0.15403(17) 0.72940(14) 0.15728(14) 0.0244(5) Uani 1 1 d . . . . .
H5A_4 H 0.207514 0.696863 0.155570 0.037 Uiso 1 1 calc R U . . .
H5B_4 H 0.169434 0.755974 0.206758 0.037 Uiso 1 1 calc R U . . .
H5C_4 H 0.141572 0.767303 0.115811 0.037 Uiso 1 1 calc R U . . .
C6_4 C 0.04161(18) 0.64026(14) 0.06754(13) 0.0254(5) Uani 1 1 d . . . . .
H6A_4 H -0.000097 0.673852 0.028972 0.038 Uiso 1 1 calc R U . . .
H6B_4 H 0.009388 0.591393 0.069231 0.038 Uiso 1 1 calc R U . . .
H6C_4 H 0.100099 0.630743 0.054048 0.038 Uiso 1 1 calc R U . . .
C7_4 C -0.16144(18) 0.63957(14) 0.11538(14) 0.0275(5) Uani 1 1 d . . . . .
H7A_4 H -0.205105 0.679898 0.088665 0.041 Uiso 1 1 calc R U . . .
H7B_4 H -0.196204 0.601619 0.136191 0.041 Uiso 1 1 calc R U . . .
H7C_4 H -0.133361 0.614376 0.079302 0.041 Uiso 1 1 calc R U . . .
C8_4 C -0.12989(16) 0.71458(13) 0.23457(13) 0.0231(5) Uani 1 1 d . . . . .
H8A_4 H -0.174743 0.753352 0.206131 0.035 Uiso 1 1 calc R U . . .
H8B_4 H -0.081203 0.739402 0.276340 0.035 Uiso 1 1 calc R U . . .
H8C_4 H -0.163803 0.676401 0.255912 0.035 Uiso 1 1 calc R U . . .
C1_5 C -0.04160(14) 0.55526(12) 0.26561(12) 0.0158(4) Uani 1 1 d . . . . .
C2_5 C -0.03778(15) 0.57116(12) 0.34186(12) 0.0175(4) Uani 1 1 d . . . . .
C3_5 C -0.07526(16) 0.51650(13) 0.38071(13) 0.0204(5) Uani 1 1 d . . . . .
H3_5 H -0.074711 0.526249 0.432028 0.025 Uiso 1 1 calc R U . . .
C4_5 C -0.11316(17) 0.44846(14) 0.34591(14) 0.0233(5) Uani 1 1 d . . . . .
H4_5 H -0.139034 0.412238 0.373089 0.028 Uiso 1 1 calc R U . . .
C5_5 C -0.11345(16) 0.43312(13) 0.27170(13) 0.0212(5) Uani 1 1 d . . . . .
H5_5 H -0.138268 0.385594 0.248879 0.025 Uiso 1 1 calc R U . . .
C6_5 C -0.07808(15) 0.48584(12) 0.22930(12) 0.0173(4) Uani 1 1 d . . . . .
C7_5 C -0.07632(16) 0.46230(13) 0.14940(12) 0.0202(5) Uani 1 1 d . . . . .
H7_5 H -0.055676 0.507726 0.124887 0.024 Uiso 1 1 calc R U . . .
C8_5 C 0.01211(16) 0.64057(13) 0.38637(12) 0.0201(5) Uani 1 1 d . . . . .
H8_5 H 0.027684 0.676554 0.349146 0.024 Uiso 1 1 calc R U . . .
C9_5 C 0.10541(16) 0.61617(14) 0.44492(13) 0.0236(5) Uani 1 1 d . . . . .
H9A_5 H 0.145760 0.590587 0.418342 0.035 Uiso 1 1 calc R U . . .
H9B_5 H 0.092003 0.580687 0.482060 0.035 Uiso 1 1 calc R U . . .
H9C_5 H 0.138134 0.661618 0.471808 0.035 Uiso 1 1 calc R U . . .
C10_5 C -0.04918(19) 0.68428(15) 0.42731(15) 0.0305(6) Uani 1 1 d . . . . .
H10A_5 H -0.109969 0.697805 0.390173 0.046 Uiso 1 1 calc R U . . .
H10B_5 H -0.016235 0.731210 0.450379 0.046 Uiso 1 1 calc R U . . .
H10C_5 H -0.060446 0.651730 0.467518 0.046 Uiso 1 1 calc R U . . .
C11_5 C -0.00454(17) 0.39732(14) 0.15393(14) 0.0261(5) Uani 1 1 d . . . . .
H11A_5 H -0.001716 0.385130 0.102259 0.039 Uiso 1 1 calc R U . . .
H11B_5 H -0.024333 0.351647 0.176565 0.039 Uiso 1 1 calc R U . . .
H11C_5 H 0.058228 0.413719 0.185865 0.039 Uiso 1 1 calc R U . . .
C12_5 C -0.17434(18) 0.43715(15) 0.09812(14) 0.0269(5) Uani 1 1 d . . . . .
H12A_5 H -0.171940 0.429803 0.045521 0.040 Uiso 1 1 calc R U . . .
H12B_5 H -0.221202 0.476806 0.098704 0.040 Uiso 1 1 calc R U . . .
H12C_5 H -0.192394 0.388791 0.117441 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2_10 C7_10 1.393(3) . ?
C2_10 C3_10 1.429(3) . ?
C2_10 B1_1 1.659(3) . ?
S1_1 B4_1 1.950(2) . ?
S1_1 B1_1 1.952(2) . ?
B1_1 C1_2 1.634(3) . ?
B1_1 C6_11 1.642(3) . ?
C7_10 C6_10 1.401(3) . ?
C7_10 H7_10 0.9500 . ?
B4_1 C10_4 1.632(3) . ?
B4_1 C3_10 1.636(3) . ?
B4_1 C5_11 1.659(3) . ?
C6_10 C5_10 1.385(3) . ?
C6_10 H6_10 0.9500 . ?
C5_10 C4_10 1.394(3) . ?
C5_10 H5_10 0.9500 . ?
C4_10 C3_10 1.393(3) . ?
C4_10 H4_10 0.9500 . ?
C6_11 C7_11 1.386(3) . ?
C6_11 C5_11 1.434(3) . ?
C7_11 C8_11 1.397(3) . ?
C7_11 H7_11 0.9500 . ?
C8_11 C9_11 1.379(3) . ?
C8_11 H8_11 0.9500 . ?
C9_11 C10_11 1.402(3) . ?
C9_11 H9_11 0.9500 . ?
C10_11 C5_11 1.396(3) . ?
C10_11 H10_11 0.9500 . ?
C1_2 N1_2 1.315(3) . ?
C1_2 C2_2 1.550(3) . ?
N1_2 C1_3 1.455(3) . ?
N1_2 C4_2 1.539(3) . ?
C2_2 C6_2 1.528(3) . ?
C2_2 C3_2 1.536(3) . ?
C2_2 C5_2 1.553(3) . ?
C3_2 C4_2 1.521(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C8_2 1.521(3) . ?
C4_2 C7_2 1.529(3) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C1_3 C6_3 1.404(3) . ?
C1_3 C2_3 1.407(3) . ?
C2_3 C3_3 1.398(3) . ?
C2_3 C7_3 1.522(3) . ?
C3_3 C4_3 1.382(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.380(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.402(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.521(3) . ?
C7_3 C8_3 1.532(3) . ?
C7_3 C9_3 1.538(3) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C11_3 1.530(3) . ?
C10_3 C12_3 1.536(3) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C10_4 N2_4 1.314(3) . ?
C10_4 C2_4 1.545(3) . ?
N2_4 C1_5 1.455(3) . ?
N2_4 C4_4 1.539(3) . ?
C2_4 C5_4 1.527(3) . ?
C2_4 C3_4 1.538(3) . ?
C2_4 C6_4 1.555(3) . ?
C3_4 C4_4 1.531(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 C8_4 1.523(3) . ?
C4_4 C7_4 1.525(3) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C1_5 C2_5 1.404(3) . ?
C1_5 C6_5 1.407(3) . ?
C2_5 C3_5 1.396(3) . ?
C2_5 C8_5 1.520(3) . ?
C3_5 C4_5 1.382(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.380(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.398(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.523(3) . ?
C7_5 C11_5 1.536(3) . ?
C7_5 C12_5 1.536(3) . ?
C7_5 H7_5 1.0000 . ?
C8_5 C9_5 1.533(3) . ?
C8_5 C10_5 1.536(3) . ?
C8_5 H8_5 1.0000 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 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
C7_10 C2_10 C3_10 117.0(2) . . ?
C7_10 C2_10 B1_1 134.5(2) . . ?
C3_10 C2_10 B1_1 107.78(18) . . ?
B4_1 S1_1 B1_1 80.93(10) . . ?
C1_2 B1_1 C6_11 111.82(18) . . ?
C1_2 B1_1 C2_10 131.66(19) . . ?
C6_11 B1_1 C2_10 99.66(16) . . ?
C1_2 B1_1 S1_1 106.39(14) . . ?
C6_11 B1_1 S1_1 101.27(14) . . ?
C2_10 B1_1 S1_1 102.04(14) . . ?
C2_10 C7_10 C6_10 122.2(2) . . ?
C2_10 C7_10 H7_10 118.9 . . ?
C6_10 C7_10 H7_10 118.9 . . ?
C10_4 B4_1 C3_10 110.86(18) . . ?
C10_4 B4_1 C5_11 131.89(19) . . ?
C3_10 B4_1 C5_11 99.87(17) . . ?
C10_4 B4_1 S1_1 106.79(15) . . ?
C3_10 B4_1 S1_1 101.29(14) . . ?
C5_11 B4_1 S1_1 102.15(14) . . ?
C5_10 C6_10 C7_10 120.2(2) . . ?
C5_10 C6_10 H6_10 119.9 . . ?
C7_10 C6_10 H6_10 119.9 . . ?
C6_10 C5_10 C4_10 118.9(2) . . ?
C6_10 C5_10 H5_10 120.6 . . ?
C4_10 C5_10 H5_10 120.6 . . ?
C3_10 C4_10 C5_10 121.4(2) . . ?
C3_10 C4_10 H4_10 119.3 . . ?
C5_10 C4_10 H4_10 119.3 . . ?
C4_10 C3_10 C2_10 120.3(2) . . ?
C4_10 C3_10 B4_1 127.8(2) . . ?
C2_10 C3_10 B4_1 111.37(18) . . ?
C7_11 C6_11 C5_11 120.3(2) . . ?
C7_11 C6_11 B1_1 127.93(19) . . ?
C5_11 C6_11 B1_1 111.14(18) . . ?
C6_11 C7_11 C8_11 121.4(2) . . ?
C6_11 C7_11 H7_11 119.3 . . ?
C8_11 C7_11 H7_11 119.3 . . ?
C9_11 C8_11 C7_11 119.1(2) . . ?
C9_11 C8_11 H8_11 120.5 . . ?
C7_11 C8_11 H8_11 120.5 . . ?
C8_11 C9_11 C10_11 120.4(2) . . ?
C8_11 C9_11 H9_11 119.8 . . ?
C10_11 C9_11 H9_11 119.8 . . ?
C5_11 C10_11 C9_11 121.9(2) . . ?
C5_11 C10_11 H10_11 119.1 . . ?
C9_11 C10_11 H10_11 119.1 . . ?
C10_11 C5_11 C6_11 116.97(19) . . ?
C10_11 C5_11 B4_1 134.5(2) . . ?
C6_11 C5_11 B4_1 107.74(17) . . ?
N1_2 C1_2 C2_2 107.20(18) . . ?
N1_2 C1_2 B1_1 130.83(19) . . ?
C2_2 C1_2 B1_1 121.97(18) . . ?
C1_2 N1_2 C1_3 126.18(18) . . ?
C1_2 N1_2 C4_2 116.09(17) . . ?
C1_3 N1_2 C4_2 117.62(16) . . ?
C6_2 C2_2 C3_2 110.96(18) . . ?
C6_2 C2_2 C1_2 116.21(18) . . ?
C3_2 C2_2 C1_2 102.46(17) . . ?
C6_2 C2_2 C5_2 107.80(18) . . ?
C3_2 C2_2 C5_2 110.41(18) . . ?
C1_2 C2_2 C5_2 108.90(18) . . ?
C4_2 C3_2 C2_2 106.79(18) . . ?
C4_2 C3_2 H3A_2 110.4 . . ?
C2_2 C3_2 H3A_2 110.4 . . ?
C4_2 C3_2 H3AB_2 110.4 . . ?
C2_2 C3_2 H3AB_2 110.4 . . ?
H3A_2 C3_2 H3AB_2 108.6 . . ?
C3_2 C4_2 C8_2 112.5(2) . . ?
C3_2 C4_2 C7_2 114.50(19) . . ?
C8_2 C4_2 C7_2 107.85(19) . . ?
C3_2 C4_2 N1_2 99.36(17) . . ?
C8_2 C4_2 N1_2 112.19(17) . . ?
C7_2 C4_2 N1_2 110.38(18) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_3 C1_3 C2_3 122.8(2) . . ?
C6_3 C1_3 N1_2 118.38(19) . . ?
C2_3 C1_3 N1_2 118.74(19) . . ?
C3_3 C2_3 C1_3 116.9(2) . . ?
C3_3 C2_3 C7_3 118.1(2) . . ?
C1_3 C2_3 C7_3 124.8(2) . . ?
C4_3 C3_3 C2_3 121.4(2) . . ?
C4_3 C3_3 H3_3 119.3 . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C5_3 C4_3 C3_3 120.5(2) . . ?
C5_3 C4_3 H4_3 119.8 . . ?
C3_3 C4_3 H4_3 119.8 . . ?
C4_3 C5_3 C6_3 121.0(2) . . ?
C4_3 C5_3 H5_3 119.5 . . ?
C6_3 C5_3 H5_3 119.5 . . ?
C5_3 C6_3 C1_3 117.3(2) . . ?
C5_3 C6_3 C10_3 118.0(2) . . ?
C1_3 C6_3 C10_3 124.3(2) . . ?
C2_3 C7_3 C8_3 111.2(2) . . ?
C2_3 C7_3 C9_3 112.4(2) . . ?
C8_3 C7_3 C9_3 109.2(2) . . ?
C2_3 C7_3 H7_3 108.0 . . ?
C8_3 C7_3 H7_3 108.0 . . ?
C9_3 C7_3 H7_3 108.0 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 C11_3 109.33(19) . . ?
C6_3 C10_3 C12_3 113.46(19) . . ?
C11_3 C10_3 C12_3 108.57(19) . . ?
C6_3 C10_3 H10_3 108.5 . . ?
C11_3 C10_3 H10_3 108.5 . . ?
C12_3 C10_3 H10_3 108.5 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
N2_4 C10_4 C2_4 107.46(18) . . ?
N2_4 C10_4 B4_1 131.10(19) . . ?
C2_4 C10_4 B4_1 121.44(18) . . ?
C10_4 N2_4 C1_5 126.11(18) . . ?
C10_4 N2_4 C4_4 115.92(17) . . ?
C1_5 N2_4 C4_4 117.73(16) . . ?
C5_4 C2_4 C3_4 110.14(18) . . ?
C5_4 C2_4 C10_4 117.03(19) . . ?
C3_4 C2_4 C10_4 102.49(17) . . ?
C5_4 C2_4 C6_4 108.28(19) . . ?
C3_4 C2_4 C6_4 110.88(19) . . ?
C10_4 C2_4 C6_4 107.90(18) . . ?
C4_4 C3_4 C2_4 106.23(18) . . ?
C4_4 C3_4 H3A_4 110.5 . . ?
C2_4 C3_4 H3A_4 110.5 . . ?
C4_4 C3_4 H3AB_4 110.5 . . ?
C2_4 C3_4 H3AB_4 110.5 . . ?
H3A_4 C3_4 H3AB_4 108.7 . . ?
C8_4 C4_4 C7_4 107.72(19) . . ?
C8_4 C4_4 C3_4 112.12(19) . . ?
C7_4 C4_4 C3_4 114.27(19) . . ?
C8_4 C4_4 N2_4 112.52(17) . . ?
C7_4 C4_4 N2_4 110.91(18) . . ?
C3_4 C4_4 N2_4 99.26(16) . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_4 C6_4 H6A_4 109.5 . . ?
C2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C2_5 C1_5 C6_5 122.27(19) . . ?
C2_5 C1_5 N2_4 118.85(19) . . ?
C6_5 C1_5 N2_4 118.83(18) . . ?
C3_5 C2_5 C1_5 117.6(2) . . ?
C3_5 C2_5 C8_5 118.24(19) . . ?
C1_5 C2_5 C8_5 123.89(19) . . ?
C4_5 C3_5 C2_5 121.2(2) . . ?
C4_5 C3_5 H3_5 119.4 . . ?
C2_5 C3_5 H3_5 119.4 . . ?
C5_5 C4_5 C3_5 120.0(2) . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C4_5 C5_5 C6_5 121.6(2) . . ?
C4_5 C5_5 H5_5 119.2 . . ?
C6_5 C5_5 H5_5 119.2 . . ?
C5_5 C6_5 C1_5 117.2(2) . . ?
C5_5 C6_5 C7_5 117.97(19) . . ?
C1_5 C6_5 C7_5 124.74(19) . . ?
C6_5 C7_5 C11_5 110.74(18) . . ?
C6_5 C7_5 C12_5 112.34(19) . . ?
C11_5 C7_5 C12_5 109.47(19) . . ?
C6_5 C7_5 H7_5 108.1 . . ?
C11_5 C7_5 H7_5 108.1 . . ?
C12_5 C7_5 H7_5 108.1 . . ?
C2_5 C8_5 C9_5 110.22(18) . . ?
C2_5 C8_5 C10_5 113.10(19) . . ?
C9_5 C8_5 C10_5 109.60(19) . . ?
C2_5 C8_5 H8_5 107.9 . . ?
C9_5 C8_5 H8_5 107.9 . . ?
C10_5 C8_5 H8_5 107.9 . . ?
C8_5 C9_5 H9A_5 109.5 . . ?
C8_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C8_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C8_5 C10_5 H10A_5 109.5 . . ?
C8_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C8_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C7_5 C11_5 H11A_5 109.5 . . ?
C7_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C7_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C7_5 C12_5 H12A_5 109.5 . . ?
C7_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C7_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?

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
C7_10 C2_10 B1_1 C1_2 -26.4(4) . . . . ?
C3_10 C2_10 B1_1 C1_2 164.2(2) . . . . ?
C7_10 C2_10 B1_1 C6_11 104.6(3) . . . . ?
C3_10 C2_10 B1_1 C6_11 -64.7(2) . . . . ?
C7_10 C2_10 B1_1 S1_1 -151.5(2) . . . . ?
C3_10 C2_10 B1_1 S1_1 39.08(19) . . . . ?
C3_10 C2_10 C7_10 C6_10 0.2(3) . . . . ?
B1_1 C2_10 C7_10 C6_10 -168.5(2) . . . . ?
C2_10 C7_10 C6_10 C5_10 -0.6(3) . . . . ?
C7_10 C6_10 C5_10 C4_10 0.2(3) . . . . ?
C6_10 C5_10 C4_10 C3_10 0.6(3) . . . . ?
C5_10 C4_10 C3_10 C2_10 -1.1(3) . . . . ?
C5_10 C4_10 C3_10 B4_1 169.7(2) . . . . ?
C7_10 C2_10 C3_10 C4_10 0.7(3) . . . . ?
B1_1 C2_10 C3_10 C4_10 172.19(19) . . . . ?
C7_10 C2_10 C3_10 B4_1 -171.52(18) . . . . ?
B1_1 C2_10 C3_10 B4_1 0.0(2) . . . . ?
C10_4 B4_1 C3_10 C4_10 36.5(3) . . . . ?
C5_11 B4_1 C3_10 C4_10 -105.8(2) . . . . ?
S1_1 B4_1 C3_10 C4_10 149.53(19) . . . . ?
C10_4 B4_1 C3_10 C2_10 -152.04(18) . . . . ?
C5_11 B4_1 C3_10 C2_10 65.6(2) . . . . ?
S1_1 B4_1 C3_10 C2_10 -39.0(2) . . . . ?
C1_2 B1_1 C6_11 C7_11 37.4(3) . . . . ?
C2_10 B1_1 C6_11 C7_11 -105.2(2) . . . . ?
S1_1 B1_1 C6_11 C7_11 150.3(2) . . . . ?
C1_2 B1_1 C6_11 C5_11 -151.69(18) . . . . ?
C2_10 B1_1 C6_11 C5_11 65.7(2) . . . . ?
S1_1 B1_1 C6_11 C5_11 -38.76(19) . . . . ?
C5_11 C6_11 C7_11 C8_11 -1.5(3) . . . . ?
B1_1 C6_11 C7_11 C8_11 168.7(2) . . . . ?
C6_11 C7_11 C8_11 C9_11 1.4(3) . . . . ?
C7_11 C8_11 C9_11 C10_11 -0.1(3) . . . . ?
C8_11 C9_11 C10_11 C5_11 -1.2(3) . . . . ?
C9_11 C10_11 C5_11 C6_11 1.2(3) . . . . ?
C9_11 C10_11 C5_11 B4_1 -167.1(2) . . . . ?
C7_11 C6_11 C5_11 C10_11 0.2(3) . . . . ?
B1_1 C6_11 C5_11 C10_11 -171.54(18) . . . . ?
C7_11 C6_11 C5_11 B4_1 171.40(19) . . . . ?
B1_1 C6_11 C5_11 B4_1 -0.3(2) . . . . ?
C10_4 B4_1 C5_11 C10_11 -25.4(4) . . . . ?
C3_10 B4_1 C5_11 C10_11 104.5(3) . . . . ?
S1_1 B4_1 C5_11 C10_11 -151.5(2) . . . . ?
C10_4 B4_1 C5_11 C6_11 165.6(2) . . . . ?
C3_10 B4_1 C5_11 C6_11 -64.5(2) . . . . ?
S1_1 B4_1 C5_11 C6_11 39.45(19) . . . . ?
C6_11 B1_1 C1_2 N1_2 -114.5(2) . . . . ?
C2_10 B1_1 C1_2 N1_2 12.3(4) . . . . ?
S1_1 B1_1 C1_2 N1_2 135.8(2) . . . . ?
C6_11 B1_1 C1_2 C2_2 66.1(2) . . . . ?
C2_10 B1_1 C1_2 C2_2 -167.2(2) . . . . ?
S1_1 B1_1 C1_2 C2_2 -43.6(2) . . . . ?
C2_2 C1_2 N1_2 C1_3 171.75(19) . . . . ?
B1_1 C1_2 N1_2 C1_3 -7.7(4) . . . . ?
C2_2 C1_2 N1_2 C4_2 -4.4(2) . . . . ?
B1_1 C1_2 N1_2 C4_2 176.1(2) . . . . ?
N1_2 C1_2 C2_2 C6_2 141.33(19) . . . . ?
B1_1 C1_2 C2_2 C6_2 -39.1(3) . . . . ?
N1_2 C1_2 C2_2 C3_2 20.2(2) . . . . ?
B1_1 C1_2 C2_2 C3_2 -160.26(19) . . . . ?
N1_2 C1_2 C2_2 C5_2 -96.7(2) . . . . ?
B1_1 C1_2 C2_2 C5_2 82.8(2) . . . . ?
C6_2 C2_2 C3_2 C4_2 -153.27(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 -28.6(2) . . . . ?
C5_2 C2_2 C3_2 C4_2 87.3(2) . . . . ?
C2_2 C3_2 C4_2 C8_2 144.06(19) . . . . ?
C2_2 C3_2 C4_2 C7_2 -92.4(2) . . . . ?
C2_2 C3_2 C4_2 N1_2 25.2(2) . . . . ?
C1_2 N1_2 C4_2 C3_2 -13.3(2) . . . . ?
C1_3 N1_2 C4_2 C3_2 170.19(18) . . . . ?
C1_2 N1_2 C4_2 C8_2 -132.3(2) . . . . ?
C1_3 N1_2 C4_2 C8_2 51.1(3) . . . . ?
C1_2 N1_2 C4_2 C7_2 107.4(2) . . . . ?
C1_3 N1_2 C4_2 C7_2 -69.2(2) . . . . ?
C1_2 N1_2 C1_3 C6_3 99.1(3) . . . . ?
C4_2 N1_2 C1_3 C6_3 -84.7(2) . . . . ?
C1_2 N1_2 C1_3 C2_3 -83.5(3) . . . . ?
C4_2 N1_2 C1_3 C2_3 92.7(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.9(3) . . . . ?
N1_2 C1_3 C2_3 C3_3 -175.37(19) . . . . ?
C6_3 C1_3 C2_3 C7_3 -174.5(2) . . . . ?
N1_2 C1_3 C2_3 C7_3 8.2(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.5(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 176.1(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.6(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.4(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.9(3) . . . . ?
C4_3 C5_3 C6_3 C10_3 -172.6(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -2.1(3) . . . . ?
N1_2 C1_3 C6_3 C5_3 175.21(19) . . . . ?
C2_3 C1_3 C6_3 C10_3 171.0(2) . . . . ?
N1_2 C1_3 C6_3 C10_3 -11.7(3) . . . . ?
C3_3 C2_3 C7_3 C8_3 -67.8(3) . . . . ?
C1_3 C2_3 C7_3 C8_3 108.6(2) . . . . ?
C3_3 C2_3 C7_3 C9_3 54.9(3) . . . . ?
C1_3 C2_3 C7_3 C9_3 -128.8(2) . . . . ?
C5_3 C6_3 C10_3 C11_3 66.1(3) . . . . ?
C1_3 C6_3 C10_3 C11_3 -106.9(2) . . . . ?
C5_3 C6_3 C10_3 C12_3 -55.2(3) . . . . ?
C1_3 C6_3 C10_3 C12_3 131.8(2) . . . . ?
C3_10 B4_1 C10_4 N2_4 -114.0(2) . . . . ?
C5_11 B4_1 C10_4 N2_4 12.0(4) . . . . ?
S1_1 B4_1 C10_4 N2_4 136.5(2) . . . . ?
C3_10 B4_1 C10_4 C2_4 66.5(2) . . . . ?
C5_11 B4_1 C10_4 C2_4 -167.5(2) . . . . ?
S1_1 B4_1 C10_4 C2_4 -43.0(2) . . . . ?
C2_4 C10_4 N2_4 C1_5 169.79(19) . . . . ?
B4_1 C10_4 N2_4 C1_5 -9.8(4) . . . . ?
C2_4 C10_4 N2_4 C4_4 -4.5(2) . . . . ?
B4_1 C10_4 N2_4 C4_4 175.9(2) . . . . ?
N2_4 C10_4 C2_4 C5_4 141.5(2) . . . . ?
B4_1 C10_4 C2_4 C5_4 -38.9(3) . . . . ?
N2_4 C10_4 C2_4 C3_4 20.9(2) . . . . ?
B4_1 C10_4 C2_4 C3_4 -159.49(19) . . . . ?
N2_4 C10_4 C2_4 C6_4 -96.2(2) . . . . ?
B4_1 C10_4 C2_4 C6_4 83.4(2) . . . . ?
C5_4 C2_4 C3_4 C4_4 -154.66(18) . . . . ?
C10_4 C2_4 C3_4 C4_4 -29.4(2) . . . . ?
C6_4 C2_4 C3_4 C4_4 85.5(2) . . . . ?
C2_4 C3_4 C4_4 C8_4 144.99(19) . . . . ?
C2_4 C3_4 C4_4 C7_4 -92.1(2) . . . . ?
C2_4 C3_4 C4_4 N2_4 26.0(2) . . . . ?
C10_4 N2_4 C4_4 C8_4 -132.5(2) . . . . ?
C1_5 N2_4 C4_4 C8_4 52.7(2) . . . . ?
C10_4 N2_4 C4_4 C7_4 106.7(2) . . . . ?
C1_5 N2_4 C4_4 C7_4 -68.0(2) . . . . ?
C10_4 N2_4 C4_4 C3_4 -13.8(2) . . . . ?
C1_5 N2_4 C4_4 C3_4 171.42(17) . . . . ?
C10_4 N2_4 C1_5 C2_5 100.4(2) . . . . ?
C4_4 N2_4 C1_5 C2_5 -85.4(2) . . . . ?
C10_4 N2_4 C1_5 C6_5 -82.2(3) . . . . ?
C4_4 N2_4 C1_5 C6_5 92.0(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -2.5(3) . . . . ?
N2_4 C1_5 C2_5 C3_5 174.82(19) . . . . ?
C6_5 C1_5 C2_5 C8_5 171.9(2) . . . . ?
N2_4 C1_5 C2_5 C8_5 -10.7(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 1.2(3) . . . . ?
C8_5 C2_5 C3_5 C4_5 -173.6(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.8(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.6(4) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.3(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 176.8(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.8(3) . . . . ?
N2_4 C1_5 C6_5 C5_5 -175.58(19) . . . . ?
C2_5 C1_5 C6_5 C7_5 -174.4(2) . . . . ?
N2_4 C1_5 C6_5 C7_5 8.3(3) . . . . ?
C5_5 C6_5 C7_5 C11_5 -67.6(3) . . . . ?
C1_5 C6_5 C7_5 C11_5 108.5(2) . . . . ?
C5_5 C6_5 C7_5 C12_5 55.1(3) . . . . ?
C1_5 C6_5 C7_5 C12_5 -128.7(2) . . . . ?
C3_5 C2_5 C8_5 C9_5 68.9(3) . . . . ?
C1_5 C2_5 C8_5 C9_5 -105.5(2) . . . . ?
C3_5 C2_5 C8_5 C10_5 -54.1(3) . . . . ?
C1_5 C2_5 C8_5 C10_5 131.4(2) . . . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2106401'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_test_a              
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: The asymmetric unit is composed of an overlay of 92% 1-S4 and 8% 1-S5, hence the non-integer number of atoms
;
_vrf_PLAT340_test_a              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00417 Ang.
RESPONSE: due to disorder
;
_vrf_PLAT910_test_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          7 Note
RESPONSE: Reflections affected by beamstop
;
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: reflections affected by beamstop
;



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '1-S4 + 1-S5'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.92 (C44 H66 B2 N2 S4), 0.08 (C44 H66 B2 N2 S5)'
_chemical_formula_sum            'C44 H66 B2 N2 S4.08'
_chemical_formula_weight         775.27

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.639(5)
_cell_length_b                   15.761(5)
_cell_length_c                   20.224(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.777(10)
_cell_angle_gamma                90
_cell_volume                     4325(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.76


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1677
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.256
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.0320
1.00 -1.00 0.00 0.0530
1.00 -1.00 -1.00 0.0600
-1.00 1.00 1.00 0.0410
0.00 0.00 1.00 0.0510
0.00 0.00 -1.00 0.1080
1.00 -1.00 1.00 0.0500
-1.00 1.00 -1.00 0.0580
-1.00 0.00 -1.00 0.0620
1.00 1.00 1.00 0.0670
-1.00 -1.00 -1.00 0.0450
0.00 -1.00 0.00 0.0410
0.00 1.00 0.00 0.0390
-1.00 -1.00 0.00 0.0370
1.00 0.00 0.00 0.0660
-1.00 0.00 0.00 0.0210
1.00 1.00 -1.00 0.1060
-1.00 -1.00 1.00 0.0520

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            41264
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.402
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8521
_reflns_number_gt                6677
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. 

The bridging S4-chain (RESI 2 S4) showed an overlap with an S5-chains (RESI 12 S5) in a ratio 92:8 ratio.
(this co-crystallization was also observed in the NMR spectra). 
The ADPs of overlapping atoms from these residues were restrained with SIMU 0.003.

Correspondingly a 92:8 disorder was also modelled in the B2C4 core (RESI 1 and 11 MAIN), which other wise showed elongated carbon ellipsoids. 
1,2- and 1,3-distances within these residues were restrained with SAME 0.005 
and additionally the C2-C3 and C5-C6 bond lengths were restrained to similarity with SADI 0.005.
ADPs within this disorder were restrained with SIMU 0.005

Both CAAC backbones showed a twofold flip-disorder in the C4, C6 and C7 atoms.
These were modelled in a 89:11 ratio (RESI 31 and 32 DIS) and 85:15 ratio (RESI 41 and 42 DIS), respectively.
ADPs within these disorders were restrained with SIMU 0.01 and 0.005, respectively. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+7.4693P] 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         8521
_refine_ls_number_parameters     645
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.070
_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
B1_1 B 0.6176(3) 0.4823(3) 0.27039(16) 0.0167(7) Uani 0.9243(11) 1 d D U P A 1
C2_1 C 0.5776(2) 0.4988(3) 0.19453(14) 0.0168(7) Uani 0.9243(11) 1 d D U P A 1
H2_1 H 0.624687 0.505773 0.163387 0.020 Uiso 0.9243(11) 1 calc R U P A 1
C3_1 C 0.4843(2) 0.5034(2) 0.17247(15) 0.0156(7) Uani 0.9243(11) 1 d D U P A 1
H3_1 H 0.467230 0.509288 0.125988 0.019 Uiso 0.9243(11) 1 calc R U P A 1
B4_1 B 0.3979(3) 0.4996(6) 0.2197(2) 0.0168(7) Uani 0.9243(11) 1 d D U P A 1
C5_1 C 0.4398(3) 0.4988(3) 0.2967(2) 0.0209(8) Uani 0.9243(11) 1 d D U P A 1
H5_1 H 0.394306 0.506396 0.328818 0.025 Uiso 0.9243(11) 1 calc R U P A 1
C6_1 C 0.5316(3) 0.4885(4) 0.31757(17) 0.0197(7) Uani 0.9243(11) 1 d D U P A 1
H6_1 H 0.548773 0.484269 0.364151 0.024 Uiso 0.9243(11) 1 calc R U P A 1
B1_11 B 0.619(3) 0.481(5) 0.2889(18) 0.0176(15) Uani 0.0757(11) 1 d D U P A 2
C2_11 C 0.593(3) 0.499(4) 0.2115(17) 0.0161(15) Uani 0.0757(11) 1 d D U P A 2
H2_11 H 0.644464 0.496501 0.183284 0.019 Uiso 0.0757(11) 1 calc R U P A 2
C3_11 C 0.505(3) 0.518(3) 0.1849(16) 0.0161(15) Uani 0.0757(11) 1 d D U P A 2
H3_11 H 0.497815 0.541696 0.141443 0.019 Uiso 0.0757(11) 1 calc R U P A 2
B4_11 B 0.408(2) 0.504(8) 0.222(3) 0.0178(14) Uani 0.0757(11) 1 d D U P A 2
C5_11 C 0.435(3) 0.485(5) 0.299(2) 0.0187(15) Uani 0.0757(11) 1 d D U P A 2
H5_11 H 0.382380 0.472668 0.325373 0.022 Uiso 0.0757(11) 1 calc R U P A 2
C6_11 C 0.524(4) 0.485(5) 0.3280(16) 0.0183(15) Uani 0.0757(11) 1 d D U P A 2
H6_11 H 0.533339 0.487511 0.375104 0.022 Uiso 0.0757(11) 1 calc R U P A 2
S1_2 S 0.66351(6) 0.35652(5) 0.26696(4) 0.02014(18) Uani 0.9243(11) 1 d . U P A
1
S2_2 S 0.53791(6) 0.28923(5) 0.27482(4) 0.0243(2) Uani 0.9243(11) 1 d . U P A 1
S3_2 S 0.44405(6) 0.30395(5) 0.18821(4) 0.0242(2) Uani 0.9243(11) 1 d . U P A 1
S4_2 S 0.33210(7) 0.38233(7) 0.20893(6) 0.0203(2) Uani 0.9243(11) 1 d . U P A 1
S1_12 S 0.6911(8) 0.3871(8) 0.2916(6) 0.0259(15) Uani 0.0757(11) 1 d . U P A 2
S2_12 S 0.6390(7) 0.3132(6) 0.2049(5) 0.0221(14) Uani 0.0757(11) 1 d . U P A 2
S3_12 S 0.5127(7) 0.2594(7) 0.2270(5) 0.0281(11) Uani 0.0757(11) 1 d . U P A 2
S4_12 S 0.3885(8) 0.3186(7) 0.1531(5) 0.0281(11) Uani 0.0757(11) 1 d . U P A 2
S5_12 S 0.3080(12) 0.4020(11) 0.2052(10) 0.0231(17) Uani 0.0757(11) 1 d . U P A
2
C10_3 C 0.2996(2) 0.55811(17) 0.20166(13) 0.0183(6) Uani 1 1 d . . . . .
N2_3 N 0.26859(16) 0.59461(14) 0.14517(11) 0.0174(5) Uani 1 1 d . . . . .
C3_3 C 0.1680(2) 0.6392(2) 0.14366(14) 0.0255(7) Uani 1 1 d . . . . .
C5_3 C 0.2262(2) 0.5788(2) 0.25224(14) 0.0273(7) Uani 1 1 d . . . . .
C4_31 C 0.1350(2) 0.6106(3) 0.20886(17) 0.0254(8) Uani 0.888(5) 1 d . U P B 1
H4A_31 H 0.085763 0.564574 0.201469 0.031 Uiso 0.888(5) 1 calc R U P B 1
H4AB_31 H 0.104442 0.658482 0.230994 0.031 Uiso 0.888(5) 1 calc R U P B 1
C6_31 C 0.0995(2) 0.6107(3) 0.08507(17) 0.0331(9) Uani 0.888(5) 1 d . U P B 1
H6A_31 H 0.128615 0.623975 0.043926 0.050 Uiso 0.888(5) 1 calc R U P B 1
H6B_31 H 0.036275 0.640287 0.085210 0.050 Uiso 0.888(5) 1 calc R U P B 1
H6C_31 H 0.088850 0.549407 0.087837 0.050 Uiso 0.888(5) 1 calc R U P B 1
C7_31 C 0.1820(3) 0.7357(2) 0.13914(18) 0.0300(9) Uani 0.888(5) 1 d . U P B 1
H7A_31 H 0.211043 0.749520 0.098054 0.045 Uiso 0.888(5) 1 calc R U P B 1
H7B_31 H 0.226026 0.755214 0.177435 0.045 Uiso 0.888(5) 1 calc R U P B 1
H7C_31 H 0.118027 0.763995 0.139060 0.045 Uiso 0.888(5) 1 calc R U P B 1
C4_32 C 0.159(2) 0.660(2) 0.2151(14) 0.027(4) Uani 0.112(5) 1 d . U P B 2
H4A_32 H 0.090154 0.659095 0.225663 0.033 Uiso 0.112(5) 1 calc R U P B 2
H4AB_32 H 0.189081 0.716004 0.227556 0.033 Uiso 0.112(5) 1 calc R U P B 2
C6_32 C 0.080(2) 0.561(2) 0.1296(15) 0.036(6) Uani 0.112(5) 1 d . U P B 2
H6A_32 H 0.015326 0.584464 0.136348 0.054 Uiso 0.112(5) 1 calc R U P B 2
H6B_32 H 0.095714 0.514193 0.160598 0.054 Uiso 0.112(5) 1 calc R U P B 2
H6C_32 H 0.079596 0.540573 0.083860 0.054 Uiso 0.112(5) 1 calc R U P B 2
C7_32 C 0.138(2) 0.700(2) 0.0962(14) 0.034(6) Uani 0.112(5) 1 d . U P B 2
H7A_32 H 0.180740 0.750312 0.103039 0.051 Uiso 0.112(5) 1 calc R U P B 2
H7B_32 H 0.069813 0.716425 0.100458 0.051 Uiso 0.112(5) 1 calc R U P B 2
H7C_32 H 0.143378 0.677122 0.051721 0.051 Uiso 0.112(5) 1 calc R U P B 2
C8_3 C 0.1929(2) 0.5032(2) 0.29242(16) 0.0370(8) Uani 1 1 d . . . . .
H8A_3 H 0.168514 0.457800 0.261969 0.055 Uiso 1 1 calc R U . . .
H8B_3 H 0.140221 0.521316 0.318794 0.055 Uiso 1 1 calc R U . . .
H8C_3 H 0.248875 0.482175 0.322136 0.055 Uiso 1 1 calc R U . . .
C9_3 C 0.2737(3) 0.6474(2) 0.29915(15) 0.0337(8) Uani 1 1 d . . . . .
H9A_3 H 0.292727 0.695863 0.272965 0.051 Uiso 1 1 calc R U . . .
H9B_3 H 0.332226 0.623987 0.324856 0.051 Uiso 1 1 calc R U . . .
H9C_3 H 0.226282 0.665918 0.329523 0.051 Uiso 1 1 calc R U . . .
C1_4 C 0.7254(2) 0.52346(18) 0.29691(13) 0.0198(6) Uani 1 1 d . . . . .
N1_4 N 0.75794(16) 0.54574(15) 0.35773(11) 0.0194(5) Uani 1 1 d . . . . .
C3_4 C 0.8665(2) 0.5743(2) 0.36726(15) 0.0282(7) Uani 1 1 d . . . . .
C5_4 C 0.8061(2) 0.5414(2) 0.25130(14) 0.0271(7) Uani 1 1 d . . . . .
C4_41 C 0.9000(3) 0.5552(3) 0.29905(19) 0.0255(9) Uani 0.846(5) 1 d . U P C 1
H4A_41 H 0.941624 0.503628 0.301036 0.031 Uiso 0.846(5) 1 calc R U P C 1
H4AB_41 H 0.938643 0.603237 0.283807 0.031 Uiso 0.846(5) 1 calc R U P C 1
C6_41 C 0.9237(3) 0.5249(3) 0.4215(2) 0.0350(10) Uani 0.846(5) 1 d . U P C 1
H6A_41 H 0.914326 0.464072 0.413195 0.052 Uiso 0.846(5) 1 calc R U P C 1
H6B_41 H 0.900241 0.539536 0.464329 0.052 Uiso 0.846(5) 1 calc R U P C 1
H6C_41 H 0.993800 0.538922 0.422507 0.052 Uiso 0.846(5) 1 calc R U P C 1
C7_41 C 0.8746(3) 0.6694(3) 0.3844(2) 0.0322(10) Uani 0.846(5) 1 d . U P C 1
H7A_41 H 0.944184 0.686022 0.390195 0.048 Uiso 0.846(5) 1 calc R U P C 1
H7B_41 H 0.844640 0.680220 0.425630 0.048 Uiso 0.846(5) 1 calc R U P C 1
H7C_41 H 0.840131 0.702607 0.348200 0.048 Uiso 0.846(5) 1 calc R U P C 1
C4_42 C 0.8822(18) 0.5964(18) 0.3037(12) 0.030(3) Uani 0.154(5) 1 d . U P C 2
H4A_42 H 0.951291 0.584001 0.295858 0.035 Uiso 0.154(5) 1 calc R U P C 2
H4AB_42 H 0.870443 0.657886 0.296851 0.035 Uiso 0.154(5) 1 calc R U P C 2
C6_42 C 0.9215(16) 0.4798(17) 0.3858(12) 0.041(4) Uani 0.154(5) 1 d . U P C 2
H6A_42 H 0.993005 0.485992 0.386216 0.062 Uiso 0.154(5) 1 calc R U P C 2
H6B_42 H 0.897600 0.437740 0.352357 0.062 Uiso 0.154(5) 1 calc R U P C 2
H6C_42 H 0.905590 0.461077 0.429724 0.062 Uiso 0.154(5) 1 calc R U P C 2
C7_42 C 0.8916(15) 0.6289(16) 0.4237(11) 0.036(3) Uani 0.154(5) 1 d . U P C 2
H7A_42 H 0.962136 0.642135 0.426961 0.053 Uiso 0.154(5) 1 calc R U P C 2
H7B_42 H 0.876277 0.600079 0.464360 0.053 Uiso 0.154(5) 1 calc R U P C 2
H7C_42 H 0.853476 0.681558 0.418143 0.053 Uiso 0.154(5) 1 calc R U P C 2
C8_4 C 0.8285(2) 0.4689(2) 0.20462(15) 0.0309(7) Uani 1 1 d . . . . .
H8A_4 H 0.770773 0.458386 0.172793 0.046 Uiso 1 1 calc R U . . .
H8B_4 H 0.844440 0.417412 0.230697 0.046 Uiso 1 1 calc R U . . .
H8C_4 H 0.884741 0.484497 0.180545 0.046 Uiso 1 1 calc R U . . .
C9_4 C 0.7743(2) 0.6211(2) 0.21044(15) 0.0319(7) Uani 1 1 d . . . . .
H9A_4 H 0.827006 0.637712 0.183513 0.048 Uiso 1 1 calc R U . . .
H9B_4 H 0.761463 0.667552 0.240601 0.048 Uiso 1 1 calc R U . . .
H9C_4 H 0.714282 0.608676 0.181236 0.048 Uiso 1 1 calc R U . . .
C1_5 C 0.32184(19) 0.59950(18) 0.08567(13) 0.0178(6) Uani 1 1 d . . . . .
C2_5 C 0.3866(2) 0.66728(18) 0.07948(14) 0.0213(6) Uani 1 1 d . . . . .
C3_5 C 0.4319(2) 0.67217(19) 0.02060(14) 0.0249(6) Uani 1 1 d . . . . .
H3_5 H 0.476121 0.717573 0.014921 0.030 Uiso 1 1 calc R U . . .
C4_5 C 0.4144(2) 0.6131(2) -0.02951(15) 0.0285(7) Uani 1 1 d . . . . .
H4_5 H 0.445214 0.618407 -0.069402 0.034 Uiso 1 1 calc R U . . .
C5_5 C 0.3523(2) 0.5468(2) -0.02114(14) 0.0260(7) Uani 1 1 d . . . . .
H5_5 H 0.341466 0.505828 -0.055533 0.031 Uiso 1 1 calc R U . . .
C6_5 C 0.3042(2) 0.53717(18) 0.03592(13) 0.0205(6) Uani 1 1 d . . . . .
C7_5 C 0.4167(2) 0.73425(19) 0.13222(15) 0.0305(7) Uani 1 1 d . . . . .
H7_5 H 0.376341 0.725523 0.170304 0.037 Uiso 1 1 calc R U . . .
C8_5 C 0.3974(3) 0.8248(2) 0.10516(19) 0.0437(9) Uani 1 1 d . . . . .
H8A_5 H 0.441806 0.836808 0.071130 0.066 Uiso 1 1 calc R U . . .
H8B_5 H 0.409264 0.865695 0.141571 0.066 Uiso 1 1 calc R U . . .
H8C_5 H 0.328906 0.829366 0.085590 0.066 Uiso 1 1 calc R U . . .
C9_5 C 0.5257(3) 0.7257(2) 0.15822(17) 0.0411(9) Uani 1 1 d . . . . .
H9A_5 H 0.566422 0.733317 0.121414 0.062 Uiso 1 1 calc R U . . .
H9B_5 H 0.537577 0.669297 0.177746 0.062 Uiso 1 1 calc R U . . .
H9C_5 H 0.542778 0.769122 0.192137 0.062 Uiso 1 1 calc R U . . .
C10_5 C 0.2431(2) 0.4573(2) 0.04094(15) 0.0270(7) Uani 1 1 d . . . . .
H10_5 H 0.215568 0.457247 0.084938 0.032 Uiso 1 1 calc R U . . .
C11_5 C 0.3085(3) 0.3782(2) 0.03690(16) 0.0343(8) Uani 1 1 d . . . . .
H11A_5 H 0.329364 0.373544 -0.007928 0.051 Uiso 1 1 calc R U . . .
H11B_5 H 0.271056 0.327464 0.046777 0.051 Uiso 1 1 calc R U . . .
H11C_5 H 0.366673 0.383233 0.069290 0.051 Uiso 1 1 calc R U . . .
C12_5 C 0.1577(3) 0.4513(3) -0.01380(17) 0.0418(9) Uani 1 1 d . . . . .
H12A_5 H 0.183693 0.442726 -0.056742 0.063 Uiso 1 1 calc R U . . .
H12B_5 H 0.119365 0.504022 -0.015101 0.063 Uiso 1 1 calc R U . . .
H12C_5 H 0.115209 0.403480 -0.004693 0.063 Uiso 1 1 calc R U . . .
C1_6 C 0.7012(2) 0.55125(19) 0.41531(13) 0.0203(6) Uani 1 1 d . . . . .
C2_6 C 0.6518(2) 0.62739(18) 0.42551(13) 0.0210(6) Uani 1 1 d . . . . .
C3_6 C 0.6043(2) 0.6344(2) 0.48327(14) 0.0258(7) Uani 1 1 d . . . . .
H3_6 H 0.569892 0.685214 0.491221 0.031 Uiso 1 1 calc R U . . .
C4_6 C 0.6061(2) 0.5693(2) 0.52918(14) 0.0288(7) Uani 1 1 d . . . . .
H4_6 H 0.575061 0.576101 0.568843 0.035 Uiso 1 1 calc R U . . .
C5_6 C 0.6529(2) 0.4950(2) 0.51703(14) 0.0291(7) Uani 1 1 d . . . . .
H5_6 H 0.652941 0.450316 0.548567 0.035 Uiso 1 1 calc R U . . .
C6_6 C 0.7008(2) 0.48246(19) 0.45979(14) 0.0237(6) Uani 1 1 d . . . . .
C7_6 C 0.6432(2) 0.70170(19) 0.37723(15) 0.0282(7) Uani 1 1 d . . . . .
H7_6 H 0.688004 0.691144 0.341893 0.034 Uiso 1 1 calc R U . . .
C8_6 C 0.6734(3) 0.7856(2) 0.41216(16) 0.0368(8) Uani 1 1 d . . . . .
H8A_6 H 0.684226 0.828759 0.378792 0.055 Uiso 1 1 calc R U . . .
H8B_6 H 0.734299 0.777147 0.441478 0.055 Uiso 1 1 calc R U . . .
H8C_6 H 0.620898 0.804367 0.438484 0.055 Uiso 1 1 calc R U . . .
C9_6 C 0.5374(3) 0.7101(2) 0.34405(17) 0.0408(9) Uani 1 1 d . . . . .
H9A_6 H 0.532148 0.761075 0.316205 0.061 Uiso 1 1 calc R U . . .
H9B_6 H 0.491747 0.714467 0.378327 0.061 Uiso 1 1 calc R U . . .
H9C_6 H 0.520815 0.660016 0.316422 0.061 Uiso 1 1 calc R U . . .
C10_6 C 0.7407(2) 0.3944(2) 0.44789(15) 0.0273(7) Uani 1 1 d . . . . .
H10_6 H 0.771968 0.395187 0.405239 0.033 Uiso 1 1 calc R U . . .
C11_6 C 0.6573(2) 0.3289(2) 0.44164(16) 0.0324(7) Uani 1 1 d . . . . .
H11A_6 H 0.606161 0.346946 0.406996 0.049 Uiso 1 1 calc R U . . .
H11B_6 H 0.629004 0.324251 0.484137 0.049 Uiso 1 1 calc R U . . .
H11C_6 H 0.683492 0.273661 0.429779 0.049 Uiso 1 1 calc R U . . .
C12_6 C 0.8191(3) 0.3657(2) 0.50421(17) 0.0398(8) Uani 1 1 d . . . . .
H12A_6 H 0.848353 0.311911 0.491856 0.060 Uiso 1 1 calc R U . . .
H12B_6 H 0.787874 0.358086 0.545369 0.060 Uiso 1 1 calc R U . . .
H12C_6 H 0.870714 0.409000 0.511021 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C6_1 1.588(4) . ?
B1_1 C2_1 1.597(4) . ?
B1_1 C1_4 1.647(5) . ?
B1_1 S1_2 2.082(5) . ?
C2_1 C3_1 1.308(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 B4_1 1.591(4) . ?
C3_1 H3_1 0.9500 . ?
B4_1 C5_1 1.603(4) . ?
B4_1 C10_3 1.638(7) . ?
B4_1 S4_2 2.057(9) . ?
C5_1 C6_1 1.291(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
B1_11 C6_11 1.588(6) . ?
B1_11 C1_4 1.59(5) . ?
B1_11 C2_11 1.598(6) . ?
B1_11 S1_12 1.77(6) . ?
C2_11 C3_11 1.300(5) . ?
C2_11 H2_11 0.9500 . ?
C3_11 B4_11 1.592(7) . ?
C3_11 H3_11 0.9500 . ?
B4_11 C5_11 1.604(6) . ?
B4_11 C10_3 1.72(7) . ?
B4_11 S5_12 2.11(10) . ?
C5_11 C6_11 1.299(5) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
S1_2 S2_2 2.0346(13) . ?
S2_2 S3_2 2.0758(13) . ?
S3_2 S4_2 2.0401(14) . ?
S1_12 S2_12 2.164(17) . ?
S1_12 C1_4 2.201(13) . ?
S2_12 S3_12 2.010(14) . ?
S3_12 S4_12 2.337(15) . ?
S4_12 S5_12 2.07(2) . ?
C10_3 N2_3 1.311(3) . ?
C10_3 C5_3 1.537(4) . ?
N2_3 C1_5 1.469(3) . ?
N2_3 C3_3 1.540(3) . ?
C3_3 C7_32 1.39(3) . ?
C3_3 C4_32 1.50(3) . ?
C3_3 C6_31 1.501(5) . ?
C3_3 C4_31 1.504(4) . ?
C3_3 C7_31 1.538(5) . ?
C3_3 C6_32 1.72(3) . ?
C5_3 C4_31 1.533(4) . ?
C5_3 C8_3 1.536(4) . ?
C5_3 C9_3 1.538(5) . ?
C5_3 C4_32 1.70(3) . ?
C4_31 H4A_31 0.9900 . ?
C4_31 H4AB_31 0.9900 . ?
C6_31 H6A_31 0.9800 . ?
C6_31 H6B_31 0.9800 . ?
C6_31 H6C_31 0.9800 . ?
C7_31 H7A_31 0.9800 . ?
C7_31 H7B_31 0.9800 . ?
C7_31 H7C_31 0.9800 . ?
C4_32 H4A_32 0.9900 . ?
C4_32 H4AB_32 0.9900 . ?
C6_32 H6A_32 0.9800 . ?
C6_32 H6B_32 0.9800 . ?
C6_32 H6C_32 0.9800 . ?
C7_32 H7A_32 0.9800 . ?
C7_32 H7B_32 0.9800 . ?
C7_32 H7C_32 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 N1_4 1.313(3) . ?
C1_4 C5_4 1.531(4) . ?
N1_4 C1_6 1.464(3) . ?
N1_4 C3_4 1.541(4) . ?
C3_4 C4_42 1.37(2) . ?
C3_4 C7_42 1.44(2) . ?
C3_4 C6_41 1.498(5) . ?
C3_4 C4_41 1.526(5) . ?
C3_4 C7_41 1.541(5) . ?
C3_4 C6_42 1.69(3) . ?
C5_4 C8_4 1.533(4) . ?
C5_4 C4_41 1.539(5) . ?
C5_4 C9_4 1.541(4) . ?
C5_4 C4_42 1.65(2) . ?
C4_41 H4A_41 0.9900 . ?
C4_41 H4AB_41 0.9900 . ?
C6_41 H6A_41 0.9800 . ?
C6_41 H6B_41 0.9800 . ?
C6_41 H6C_41 0.9800 . ?
C7_41 H7A_41 0.9800 . ?
C7_41 H7B_41 0.9800 . ?
C7_41 H7C_41 0.9800 . ?
C4_42 H4A_42 0.9900 . ?
C4_42 H4AB_42 0.9900 . ?
C6_42 H6A_42 0.9800 . ?
C6_42 H6B_42 0.9800 . ?
C6_42 H6C_42 0.9800 . ?
C7_42 H7A_42 0.9800 . ?
C7_42 H7B_42 0.9800 . ?
C7_42 H7C_42 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C2_5 1.400(4) . ?
C1_5 C6_5 1.409(4) . ?
C2_5 C3_5 1.398(4) . ?
C2_5 C7_5 1.527(4) . ?
C3_5 C4_5 1.379(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.366(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.392(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C10_5 1.519(4) . ?
C7_5 C9_5 1.532(5) . ?
C7_5 C8_5 1.541(4) . ?
C7_5 H7_5 1.0000 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 C12_5 1.527(4) . ?
C10_5 C11_5 1.540(4) . ?
C10_5 H10_5 1.0000 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C1_6 C2_6 1.401(4) . ?
C1_6 C6_6 1.409(4) . ?
C2_6 C3_6 1.396(4) . ?
C2_6 C7_6 1.522(4) . ?
C3_6 C4_6 1.383(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.368(5) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.399(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C10_6 1.520(4) . ?
C7_6 C9_6 1.534(5) . ?
C7_6 C8_6 1.535(4) . ?
C7_6 H7_6 1.0000 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 C11_6 1.531(4) . ?
C10_6 C12_6 1.549(4) . ?
C10_6 H10_6 1.0000 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 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
C6_1 B1_1 C2_1 111.4(2) . . ?
C6_1 B1_1 C1_4 118.0(3) . . ?
C2_1 B1_1 C1_4 117.1(3) . . ?
C6_1 B1_1 S1_2 108.7(3) . . ?
C2_1 B1_1 S1_2 101.4(2) . . ?
C1_4 B1_1 S1_2 97.1(2) . . ?
C3_1 C2_1 B1_1 124.3(3) . . ?
C3_1 C2_1 H2_1 117.9 . . ?
B1_1 C2_1 H2_1 117.9 . . ?
C2_1 C3_1 B4_1 123.2(3) . . ?
C2_1 C3_1 H3_1 118.4 . . ?
B4_1 C3_1 H3_1 118.4 . . ?
C3_1 B4_1 C5_1 111.7(2) . . ?
C3_1 B4_1 C10_3 119.0(4) . . ?
C5_1 B4_1 C10_3 115.1(5) . . ?
C3_1 B4_1 S4_2 108.1(5) . . ?
C5_1 B4_1 S4_2 101.8(4) . . ?
C10_3 B4_1 S4_2 98.3(2) . . ?
C6_1 C5_1 B4_1 123.9(3) . . ?
C6_1 C5_1 H5_1 118.0 . . ?
B4_1 C5_1 H5_1 118.0 . . ?
C5_1 C6_1 B1_1 124.2(3) . . ?
C5_1 C6_1 H6_1 117.9 . . ?
B1_1 C6_1 H6_1 117.9 . . ?
C6_11 B1_11 C1_4 135(4) . . ?
C6_11 B1_11 C2_11 111.3(6) . . ?
C1_4 B1_11 C2_11 98(3) . . ?
C6_11 B1_11 S1_12 120(4) . . ?
C1_4 B1_11 S1_12 81.8(18) . . ?
C2_11 B1_11 S1_12 105(3) . . ?
C3_11 C2_11 B1_11 123.8(8) . . ?
C3_11 C2_11 H2_11 118.1 . . ?
B1_11 C2_11 H2_11 118.1 . . ?
C2_11 C3_11 B4_11 123.3(9) . . ?
C2_11 C3_11 H3_11 118.3 . . ?
B4_11 C3_11 H3_11 118.3 . . ?
C3_11 B4_11 C5_11 111.5(6) . . ?
C3_11 B4_11 C10_3 124(5) . . ?
C5_11 B4_11 C10_3 115(4) . . ?
C3_11 B4_11 S5_12 126(6) . . ?
C5_11 B4_11 S5_12 95(5) . . ?
C10_3 B4_11 S5_12 79(2) . . ?
C6_11 C5_11 B4_11 123.2(9) . . ?
C6_11 C5_11 H5_11 118.4 . . ?
B4_11 C5_11 H5_11 118.4 . . ?
C5_11 C6_11 B1_11 123.8(9) . . ?
C5_11 C6_11 H6_11 118.1 . . ?
B1_11 C6_11 H6_11 118.1 . . ?
S2_2 S1_2 B1_1 103.61(12) . . ?
S1_2 S2_2 S3_2 109.17(5) . . ?
S4_2 S3_2 S2_2 107.76(6) . . ?
S3_2 S4_2 B4_1 103.80(18) . . ?
B1_11 S1_12 S2_12 106.7(16) . . ?
B1_11 S1_12 C1_4 45.6(18) . . ?
S2_12 S1_12 C1_4 128.0(6) . . ?
S3_12 S2_12 S1_12 105.4(6) . . ?
S2_12 S3_12 S4_12 105.8(6) . . ?
S5_12 S4_12 S3_12 108.4(7) . . ?
S4_12 S5_12 B4_11 101(2) . . ?
N2_3 C10_3 C5_3 108.2(2) . . ?
N2_3 C10_3 B4_1 128.8(3) . . ?
C5_3 C10_3 B4_1 123.0(3) . . ?
N2_3 C10_3 B4_11 128.0(16) . . ?
C5_3 C10_3 B4_11 123.5(17) . . ?
C10_3 N2_3 C1_5 126.5(2) . . ?
C10_3 N2_3 C3_3 115.2(2) . . ?
C1_5 N2_3 C3_3 118.2(2) . . ?
C7_32 C3_3 C4_32 117.9(18) . . ?
C6_31 C3_3 C4_31 112.7(3) . . ?
C6_31 C3_3 C7_31 108.7(3) . . ?
C4_31 C3_3 C7_31 113.5(3) . . ?
C7_32 C3_3 N2_3 121.8(13) . . ?
C4_32 C3_3 N2_3 103.7(10) . . ?
C6_31 C3_3 N2_3 111.2(2) . . ?
C4_31 C3_3 N2_3 101.0(2) . . ?
C7_31 C3_3 N2_3 109.7(2) . . ?
C7_32 C3_3 C6_32 103.4(16) . . ?
C4_32 C3_3 C6_32 101.4(17) . . ?
N2_3 C3_3 C6_32 106.3(10) . . ?
C4_31 C5_3 C8_3 106.9(3) . . ?
C4_31 C5_3 C10_3 103.5(2) . . ?
C8_3 C5_3 C10_3 115.8(3) . . ?
C4_31 C5_3 C9_3 112.9(3) . . ?
C8_3 C5_3 C9_3 110.3(3) . . ?
C10_3 C5_3 C9_3 107.3(2) . . ?
C8_3 C5_3 C4_32 130.1(11) . . ?
C10_3 C5_3 C4_32 102.8(10) . . ?
C9_3 C5_3 C4_32 85.1(12) . . ?
C3_3 C4_31 C5_3 107.6(2) . . ?
C3_3 C4_31 H4A_31 110.2 . . ?
C5_3 C4_31 H4A_31 110.2 . . ?
C3_3 C4_31 H4AB_31 110.2 . . ?
C5_3 C4_31 H4AB_31 110.2 . . ?
H4A_31 C4_31 H4AB_31 108.5 . . ?
C3_3 C6_31 H6A_31 109.5 . . ?
C3_3 C6_31 H6B_31 109.5 . . ?
H6A_31 C6_31 H6B_31 109.5 . . ?
C3_3 C6_31 H6C_31 109.5 . . ?
H6A_31 C6_31 H6C_31 109.5 . . ?
H6B_31 C6_31 H6C_31 109.5 . . ?
C3_3 C7_31 H7A_31 109.5 . . ?
C3_3 C7_31 H7B_31 109.5 . . ?
H7A_31 C7_31 H7B_31 109.5 . . ?
C3_3 C7_31 H7C_31 109.5 . . ?
H7A_31 C7_31 H7C_31 109.5 . . ?
H7B_31 C7_31 H7C_31 109.5 . . ?
C3_3 C4_32 C5_3 99.7(17) . . ?
C3_3 C4_32 H4A_32 111.8 . . ?
C5_3 C4_32 H4A_32 111.8 . . ?
C3_3 C4_32 H4AB_32 111.8 . . ?
C5_3 C4_32 H4AB_32 111.8 . . ?
H4A_32 C4_32 H4AB_32 109.5 . . ?
C3_3 C6_32 H6A_32 109.5 . . ?
C3_3 C6_32 H6B_32 109.5 . . ?
H6A_32 C6_32 H6B_32 109.5 . . ?
C3_3 C6_32 H6C_32 109.5 . . ?
H6A_32 C6_32 H6C_32 109.5 . . ?
H6B_32 C6_32 H6C_32 109.5 . . ?
C3_3 C7_32 H7A_32 109.5 . . ?
C3_3 C7_32 H7B_32 109.5 . . ?
H7A_32 C7_32 H7B_32 109.5 . . ?
C3_3 C7_32 H7C_32 109.5 . . ?
H7A_32 C7_32 H7C_32 109.5 . . ?
H7B_32 C7_32 H7C_32 109.5 . . ?
C5_3 C8_3 H8A_3 109.5 . . ?
C5_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C5_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C5_3 C9_3 H9A_3 109.5 . . ?
C5_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C5_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
N1_4 C1_4 C5_4 108.6(2) . . ?
N1_4 C1_4 B1_11 115.3(15) . . ?
C5_4 C1_4 B1_11 135.9(16) . . ?
N1_4 C1_4 B1_1 128.1(2) . . ?
C5_4 C1_4 B1_1 123.3(2) . . ?
N1_4 C1_4 S1_12 110.9(4) . . ?
C5_4 C1_4 S1_12 108.3(3) . . ?
B1_11 C1_4 S1_12 53(2) . . ?
C1_4 N1_4 C1_6 127.3(2) . . ?
C1_4 N1_4 C3_4 115.1(2) . . ?
C1_6 N1_4 C3_4 117.5(2) . . ?
C4_42 C3_4 C7_42 122.9(14) . . ?
C6_41 C3_4 C4_41 112.3(3) . . ?
C4_42 C3_4 N1_4 101.3(10) . . ?
C7_42 C3_4 N1_4 114.9(9) . . ?
C6_41 C3_4 N1_4 111.3(3) . . ?
C4_41 C3_4 N1_4 101.6(2) . . ?
C6_41 C3_4 C7_41 108.7(3) . . ?
C4_41 C3_4 C7_41 112.0(3) . . ?
N1_4 C3_4 C7_41 111.0(3) . . ?
C4_42 C3_4 C6_42 108.9(14) . . ?
C7_42 C3_4 C6_42 106.5(13) . . ?
N1_4 C3_4 C6_42 99.8(8) . . ?
C1_4 C5_4 C8_4 115.6(3) . . ?
C1_4 C5_4 C4_41 104.5(2) . . ?
C8_4 C5_4 C4_41 106.6(3) . . ?
C1_4 C5_4 C9_4 107.1(2) . . ?
C8_4 C5_4 C9_4 109.9(2) . . ?
C4_41 C5_4 C9_4 113.2(3) . . ?
C1_4 C5_4 C4_42 98.9(9) . . ?
C8_4 C5_4 C4_42 129.4(10) . . ?
C9_4 C5_4 C4_42 92.4(10) . . ?
C3_4 C4_41 C5_4 106.8(3) . . ?
C3_4 C4_41 H4A_41 110.4 . . ?
C5_4 C4_41 H4A_41 110.4 . . ?
C3_4 C4_41 H4AB_41 110.4 . . ?
C5_4 C4_41 H4AB_41 110.4 . . ?
H4A_41 C4_41 H4AB_41 108.6 . . ?
C3_4 C6_41 H6A_41 109.5 . . ?
C3_4 C6_41 H6B_41 109.5 . . ?
H6A_41 C6_41 H6B_41 109.5 . . ?
C3_4 C6_41 H6C_41 109.5 . . ?
H6A_41 C6_41 H6C_41 109.5 . . ?
H6B_41 C6_41 H6C_41 109.5 . . ?
C3_4 C7_41 H7A_41 109.5 . . ?
C3_4 C7_41 H7B_41 109.5 . . ?
H7A_41 C7_41 H7B_41 109.5 . . ?
C3_4 C7_41 H7C_41 109.5 . . ?
H7A_41 C7_41 H7C_41 109.5 . . ?
H7B_41 C7_41 H7C_41 109.5 . . ?
C3_4 C4_42 C5_4 108.7(15) . . ?
C3_4 C4_42 H4A_42 109.9 . . ?
C5_4 C4_42 H4A_42 109.9 . . ?
C3_4 C4_42 H4AB_42 109.9 . . ?
C5_4 C4_42 H4AB_42 109.9 . . ?
H4A_42 C4_42 H4AB_42 108.3 . . ?
C3_4 C6_42 H6A_42 109.5 . . ?
C3_4 C6_42 H6B_42 109.5 . . ?
H6A_42 C6_42 H6B_42 109.5 . . ?
C3_4 C6_42 H6C_42 109.5 . . ?
H6A_42 C6_42 H6C_42 109.5 . . ?
H6B_42 C6_42 H6C_42 109.5 . . ?
C3_4 C7_42 H7A_42 109.5 . . ?
C3_4 C7_42 H7B_42 109.5 . . ?
H7A_42 C7_42 H7B_42 109.5 . . ?
C3_4 C7_42 H7C_42 109.5 . . ?
H7A_42 C7_42 H7C_42 109.5 . . ?
H7B_42 C7_42 H7C_42 109.5 . . ?
C5_4 C8_4 H8A_4 109.5 . . ?
C5_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C5_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C5_4 C9_4 H9A_4 109.5 . . ?
C5_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C5_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C2_5 C1_5 C6_5 122.1(2) . . ?
C2_5 C1_5 N2_3 118.8(2) . . ?
C6_5 C1_5 N2_3 119.0(2) . . ?
C3_5 C2_5 C1_5 117.1(3) . . ?
C3_5 C2_5 C7_5 116.5(3) . . ?
C1_5 C2_5 C7_5 126.3(3) . . ?
C4_5 C3_5 C2_5 122.0(3) . . ?
C4_5 C3_5 H3_5 119.0 . . ?
C2_5 C3_5 H3_5 119.0 . . ?
C5_5 C4_5 C3_5 119.3(3) . . ?
C5_5 C4_5 H4_5 120.4 . . ?
C3_5 C4_5 H4_5 120.4 . . ?
C4_5 C5_5 C6_5 122.4(3) . . ?
C4_5 C5_5 H5_5 118.8 . . ?
C6_5 C5_5 H5_5 118.8 . . ?
C5_5 C6_5 C1_5 117.1(3) . . ?
C5_5 C6_5 C10_5 117.0(3) . . ?
C1_5 C6_5 C10_5 125.8(2) . . ?
C2_5 C7_5 C9_5 111.2(3) . . ?
C2_5 C7_5 C8_5 111.6(3) . . ?
C9_5 C7_5 C8_5 109.1(3) . . ?
C2_5 C7_5 H7_5 108.3 . . ?
C9_5 C7_5 H7_5 108.3 . . ?
C8_5 C7_5 H7_5 108.3 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C6_5 C10_5 C12_5 112.7(3) . . ?
C6_5 C10_5 C11_5 110.1(2) . . ?
C12_5 C10_5 C11_5 108.4(3) . . ?
C6_5 C10_5 H10_5 108.5 . . ?
C12_5 C10_5 H10_5 108.5 . . ?
C11_5 C10_5 H10_5 108.5 . . ?
C10_5 C11_5 H11A_5 109.5 . . ?
C10_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C10_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C10_5 C12_5 H12A_5 109.5 . . ?
C10_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C10_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C2_6 C1_6 C6_6 122.1(3) . . ?
C2_6 C1_6 N1_4 117.9(2) . . ?
C6_6 C1_6 N1_4 119.9(3) . . ?
C3_6 C2_6 C1_6 117.5(3) . . ?
C3_6 C2_6 C7_6 117.6(3) . . ?
C1_6 C2_6 C7_6 124.9(3) . . ?
C4_6 C3_6 C2_6 121.6(3) . . ?
C4_6 C3_6 H3_6 119.2 . . ?
C2_6 C3_6 H3_6 119.2 . . ?
C5_6 C4_6 C3_6 119.5(3) . . ?
C5_6 C4_6 H4_6 120.3 . . ?
C3_6 C4_6 H4_6 120.3 . . ?
C4_6 C5_6 C6_6 122.3(3) . . ?
C4_6 C5_6 H5_6 118.8 . . ?
C6_6 C5_6 H5_6 118.8 . . ?
C5_6 C6_6 C1_6 116.9(3) . . ?
C5_6 C6_6 C10_6 117.7(3) . . ?
C1_6 C6_6 C10_6 125.3(3) . . ?
C2_6 C7_6 C9_6 110.8(3) . . ?
C2_6 C7_6 C8_6 111.6(2) . . ?
C9_6 C7_6 C8_6 108.9(3) . . ?
C2_6 C7_6 H7_6 108.5 . . ?
C9_6 C7_6 H7_6 108.5 . . ?
C8_6 C7_6 H7_6 108.5 . . ?
C7_6 C8_6 H8A_6 109.5 . . ?
C7_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C7_6 C9_6 H9A_6 109.5 . . ?
C7_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C7_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C6_6 C10_6 C11_6 110.7(3) . . ?
C6_6 C10_6 C12_6 112.4(3) . . ?
C11_6 C10_6 C12_6 108.4(3) . . ?
C6_6 C10_6 H10_6 108.4 . . ?
C11_6 C10_6 H10_6 108.4 . . ?
C12_6 C10_6 H10_6 108.4 . . ?
C10_6 C11_6 H11A_6 109.5 . . ?
C10_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
C10_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?
C10_6 C12_6 H12A_6 109.5 . . ?
C10_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
C10_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?

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
C6_1 B1_1 C2_1 C3_1 -10.1(6) . . . . ?
C1_4 B1_1 C2_1 C3_1 -150.3(4) . . . . ?
S1_2 B1_1 C2_1 C3_1 105.4(4) . . . . ?
B1_1 C2_1 C3_1 B4_1 4.5(6) . . . . ?
C2_1 C3_1 B4_1 C5_1 5.6(8) . . . . ?
C2_1 C3_1 B4_1 C10_3 143.6(4) . . . . ?
C2_1 C3_1 B4_1 S4_2 -105.7(4) . . . . ?
C3_1 B4_1 C5_1 C6_1 -10.6(9) . . . . ?
C10_3 B4_1 C5_1 C6_1 -150.3(5) . . . . ?
S4_2 B4_1 C5_1 C6_1 104.6(4) . . . . ?
B4_1 C5_1 C6_1 B1_1 5.0(8) . . . . ?
C2_1 B1_1 C6_1 C5_1 5.1(6) . . . . ?
C1_4 B1_1 C6_1 C5_1 144.9(5) . . . . ?
S1_2 B1_1 C6_1 C5_1 -105.8(5) . . . . ?
C6_11 B1_11 C2_11 C3_11 2(8) . . . . ?
C1_4 B1_11 C2_11 C3_11 -144(5) . . . . ?
S1_12 B1_11 C2_11 C3_11 133(5) . . . . ?
B1_11 C2_11 C3_11 B4_11 -15(7) . . . . ?
C2_11 C3_11 B4_11 C5_11 13(10) . . . . ?
C2_11 C3_11 B4_11 C10_3 158(6) . . . . ?
C2_11 C3_11 B4_11 S5_12 -101(5) . . . . ?
C3_11 B4_11 C5_11 C6_11 3(11) . . . . ?
C10_3 B4_11 C5_11 C6_11 -145(6) . . . . ?
S5_12 B4_11 C5_11 C6_11 135(5) . . . . ?
B4_11 C5_11 C6_11 B1_11 -16(9) . . . . ?
C1_4 B1_11 C6_11 C5_11 141(6) . . . . ?
C2_11 B1_11 C6_11 C5_11 14(7) . . . . ?
S1_12 B1_11 C6_11 C5_11 -109(6) . . . . ?
C6_11 B1_11 S1_12 S2_12 94(3) . . . . ?
C1_4 B1_11 S1_12 S2_12 -127.2(12) . . . . ?
C2_11 B1_11 S1_12 S2_12 -31(3) . . . . ?
C6_11 B1_11 S1_12 C1_4 -138(3) . . . . ?
C2_11 B1_11 S1_12 C1_4 96(3) . . . . ?
C3_1 B4_1 C10_3 N2_3 17.7(8) . . . . ?
C5_1 B4_1 C10_3 N2_3 154.3(4) . . . . ?
S4_2 B4_1 C10_3 N2_3 -98.4(4) . . . . ?
C3_1 B4_1 C10_3 C5_3 -162.5(4) . . . . ?
C5_1 B4_1 C10_3 C5_3 -25.8(7) . . . . ?
S4_2 B4_1 C10_3 C5_3 81.4(4) . . . . ?
C3_11 B4_11 C10_3 N2_3 24(10) . . . . ?
C5_11 B4_11 C10_3 N2_3 167(4) . . . . ?
S5_12 B4_11 C10_3 N2_3 -102(3) . . . . ?
C3_11 B4_11 C10_3 C5_3 -150(4) . . . . ?
C5_11 B4_11 C10_3 C5_3 -7(9) . . . . ?
S5_12 B4_11 C10_3 C5_3 84(3) . . . . ?
C5_3 C10_3 N2_3 C1_5 172.6(2) . . . . ?
B4_1 C10_3 N2_3 C1_5 -7.5(6) . . . . ?
B4_11 C10_3 N2_3 C1_5 -2(5) . . . . ?
C5_3 C10_3 N2_3 C3_3 -4.8(3) . . . . ?
B4_1 C10_3 N2_3 C3_3 175.1(4) . . . . ?
B4_11 C10_3 N2_3 C3_3 -179(5) . . . . ?
C10_3 N2_3 C3_3 C7_32 161.0(17) . . . . ?
C1_5 N2_3 C3_3 C7_32 -16.7(17) . . . . ?
C10_3 N2_3 C3_3 C4_32 25.2(15) . . . . ?
C1_5 N2_3 C3_3 C4_32 -152.5(15) . . . . ?
C10_3 N2_3 C3_3 C6_31 -128.3(3) . . . . ?
C1_5 N2_3 C3_3 C6_31 54.0(3) . . . . ?
C10_3 N2_3 C3_3 C4_31 -8.6(3) . . . . ?
C1_5 N2_3 C3_3 C4_31 173.8(3) . . . . ?
C10_3 N2_3 C3_3 C7_31 111.5(3) . . . . ?
C1_5 N2_3 C3_3 C7_31 -66.2(3) . . . . ?
C10_3 N2_3 C3_3 C6_32 -81.3(11) . . . . ?
C1_5 N2_3 C3_3 C6_32 101.1(11) . . . . ?
N2_3 C10_3 C5_3 C4_31 16.0(3) . . . . ?
B4_1 C10_3 C5_3 C4_31 -163.9(4) . . . . ?
N2_3 C10_3 C5_3 C8_3 132.6(3) . . . . ?
B4_1 C10_3 C5_3 C8_3 -47.3(5) . . . . ?
B4_11 C10_3 C5_3 C8_3 -53(5) . . . . ?
N2_3 C10_3 C5_3 C9_3 -103.7(3) . . . . ?
B4_1 C10_3 C5_3 C9_3 76.4(5) . . . . ?
B4_11 C10_3 C5_3 C9_3 71(5) . . . . ?
N2_3 C10_3 C5_3 C4_32 -14.9(13) . . . . ?
B4_11 C10_3 C5_3 C4_32 160(5) . . . . ?
C6_31 C3_3 C4_31 C5_3 136.8(3) . . . . ?
C7_31 C3_3 C4_31 C5_3 -99.1(3) . . . . ?
N2_3 C3_3 C4_31 C5_3 18.1(4) . . . . ?
C8_3 C5_3 C4_31 C3_3 -144.0(3) . . . . ?
C10_3 C5_3 C4_31 C3_3 -21.3(4) . . . . ?
C9_3 C5_3 C4_31 C3_3 94.4(3) . . . . ?
C7_32 C3_3 C4_32 C5_3 -168.0(17) . . . . ?
N2_3 C3_3 C4_32 C5_3 -30.1(18) . . . . ?
C6_32 C3_3 C4_32 C5_3 80.0(18) . . . . ?
C8_3 C5_3 C4_32 C3_3 -112.3(13) . . . . ?
C10_3 C5_3 C4_32 C3_3 28.5(19) . . . . ?
C9_3 C5_3 C4_32 C3_3 135.1(17) . . . . ?
C6_11 B1_11 C1_4 N1_4 27(5) . . . . ?
C2_11 B1_11 C1_4 N1_4 158(2) . . . . ?
S1_12 B1_11 C1_4 N1_4 -97.8(17) . . . . ?
C6_11 B1_11 C1_4 C5_4 -158(4) . . . . ?
C2_11 B1_11 C1_4 C5_4 -27(5) . . . . ?
S1_12 B1_11 C1_4 C5_4 77(2) . . . . ?
C6_11 B1_11 C1_4 S1_12 125(5) . . . . ?
C2_11 B1_11 C1_4 S1_12 -104(4) . . . . ?
C6_1 B1_1 C1_4 N1_4 15.7(5) . . . . ?
C2_1 B1_1 C1_4 N1_4 153.3(3) . . . . ?
S1_2 B1_1 C1_4 N1_4 -100.0(3) . . . . ?
C6_1 B1_1 C1_4 C5_4 -164.6(3) . . . . ?
C2_1 B1_1 C1_4 C5_4 -27.1(5) . . . . ?
S1_2 B1_1 C1_4 C5_4 79.7(3) . . . . ?
C5_4 C1_4 N1_4 C1_6 170.5(3) . . . . ?
B1_11 C1_4 N1_4 C1_6 -13(3) . . . . ?
B1_1 C1_4 N1_4 C1_6 -9.9(5) . . . . ?
S1_12 C1_4 N1_4 C1_6 -70.6(4) . . . . ?
C5_4 C1_4 N1_4 C3_4 -5.5(3) . . . . ?
B1_11 C1_4 N1_4 C3_4 171(3) . . . . ?
B1_1 C1_4 N1_4 C3_4 174.2(3) . . . . ?
S1_12 C1_4 N1_4 C3_4 113.5(4) . . . . ?
C1_4 N1_4 C3_4 C4_42 21.7(13) . . . . ?
C1_6 N1_4 C3_4 C4_42 -154.7(12) . . . . ?
C1_4 N1_4 C3_4 C7_42 156.5(11) . . . . ?
C1_6 N1_4 C3_4 C7_42 -19.9(12) . . . . ?
C1_4 N1_4 C3_4 C6_41 -125.9(3) . . . . ?
C1_6 N1_4 C3_4 C6_41 57.7(4) . . . . ?
C1_4 N1_4 C3_4 C4_41 -6.3(4) . . . . ?
C1_6 N1_4 C3_4 C4_41 177.4(3) . . . . ?
C1_4 N1_4 C3_4 C7_41 112.9(3) . . . . ?
C1_6 N1_4 C3_4 C7_41 -63.5(3) . . . . ?
C1_4 N1_4 C3_4 C6_42 -90.1(9) . . . . ?
C1_6 N1_4 C3_4 C6_42 93.6(9) . . . . ?
N1_4 C1_4 C5_4 C8_4 131.7(3) . . . . ?
B1_11 C1_4 C5_4 C8_4 -43(3) . . . . ?
B1_1 C1_4 C5_4 C8_4 -48.0(4) . . . . ?
S1_12 C1_4 C5_4 C8_4 11.2(4) . . . . ?
N1_4 C1_4 C5_4 C4_41 14.9(4) . . . . ?
B1_1 C1_4 C5_4 C4_41 -164.8(3) . . . . ?
N1_4 C1_4 C5_4 C9_4 -105.4(3) . . . . ?
B1_11 C1_4 C5_4 C9_4 79(3) . . . . ?
B1_1 C1_4 C5_4 C9_4 74.9(4) . . . . ?
S1_12 C1_4 C5_4 C9_4 134.0(4) . . . . ?
N1_4 C1_4 C5_4 C4_42 -10.2(11) . . . . ?
B1_11 C1_4 C5_4 C4_42 175(3) . . . . ?
S1_12 C1_4 C5_4 C4_42 -130.7(11) . . . . ?
C6_41 C3_4 C4_41 C5_4 134.0(3) . . . . ?
N1_4 C3_4 C4_41 C5_4 15.1(4) . . . . ?
C7_41 C3_4 C4_41 C5_4 -103.4(3) . . . . ?
C1_4 C5_4 C4_41 C3_4 -18.5(4) . . . . ?
C8_4 C5_4 C4_41 C3_4 -141.4(3) . . . . ?
C9_4 C5_4 C4_41 C3_4 97.6(3) . . . . ?
C7_42 C3_4 C4_42 C5_4 -156.6(14) . . . . ?
N1_4 C3_4 C4_42 C5_4 -26.6(17) . . . . ?
C6_42 C3_4 C4_42 C5_4 78.0(18) . . . . ?
C1_4 C5_4 C4_42 C3_4 24.5(18) . . . . ?
C8_4 C5_4 C4_42 C3_4 -109.5(14) . . . . ?
C9_4 C5_4 C4_42 C3_4 132.1(16) . . . . ?
C10_3 N2_3 C1_5 C2_5 -88.0(3) . . . . ?
C3_3 N2_3 C1_5 C2_5 89.4(3) . . . . ?
C10_3 N2_3 C1_5 C6_5 93.7(3) . . . . ?
C3_3 N2_3 C1_5 C6_5 -89.0(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.6(4) . . . . ?
N2_3 C1_5 C2_5 C3_5 -176.7(2) . . . . ?
C6_5 C1_5 C2_5 C7_5 -175.2(3) . . . . ?
N2_3 C1_5 C2_5 C7_5 6.5(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.2(4) . . . . ?
C7_5 C2_5 C3_5 C4_5 177.0(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.1(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 1.1(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.2(4) . . . . ?
C4_5 C5_5 C6_5 C10_5 -175.7(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.6(4) . . . . ?
N2_3 C1_5 C6_5 C5_5 176.7(2) . . . . ?
C2_5 C1_5 C6_5 C10_5 173.9(3) . . . . ?
N2_3 C1_5 C6_5 C10_5 -7.8(4) . . . . ?
C3_5 C2_5 C7_5 C9_5 -64.3(3) . . . . ?
C1_5 C2_5 C7_5 C9_5 112.5(3) . . . . ?
C3_5 C2_5 C7_5 C8_5 57.8(4) . . . . ?
C1_5 C2_5 C7_5 C8_5 -125.4(3) . . . . ?
C5_5 C6_5 C10_5 C12_5 -62.4(4) . . . . ?
C1_5 C6_5 C10_5 C12_5 122.1(3) . . . . ?
C5_5 C6_5 C10_5 C11_5 58.7(3) . . . . ?
C1_5 C6_5 C10_5 C11_5 -116.8(3) . . . . ?
C1_4 N1_4 C1_6 C2_6 -86.9(4) . . . . ?
C3_4 N1_4 C1_6 C2_6 88.9(3) . . . . ?
C1_4 N1_4 C1_6 C6_6 95.7(3) . . . . ?
C3_4 N1_4 C1_6 C6_6 -88.5(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 2.3(4) . . . . ?
N1_4 C1_6 C2_6 C3_6 -175.1(2) . . . . ?
C6_6 C1_6 C2_6 C7_6 -175.5(3) . . . . ?
N1_4 C1_6 C2_6 C7_6 7.1(4) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.5(4) . . . . ?
C7_6 C2_6 C3_6 C4_6 178.4(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 -2.0(5) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.9(5) . . . . ?
C4_6 C5_6 C6_6 C1_6 1.7(4) . . . . ?
C4_6 C5_6 C6_6 C10_6 -173.5(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 -3.3(4) . . . . ?
N1_4 C1_6 C6_6 C5_6 174.0(2) . . . . ?
C2_6 C1_6 C6_6 C10_6 171.5(3) . . . . ?
N1_4 C1_6 C6_6 C10_6 -11.1(4) . . . . ?
C3_6 C2_6 C7_6 C9_6 -68.7(3) . . . . ?
C1_6 C2_6 C7_6 C9_6 109.1(3) . . . . ?
C3_6 C2_6 C7_6 C8_6 52.8(4) . . . . ?
C1_6 C2_6 C7_6 C8_6 -129.4(3) . . . . ?
C5_6 C6_6 C10_6 C11_6 60.7(3) . . . . ?
C1_6 C6_6 C10_6 C11_6 -114.1(3) . . . . ?
C5_6 C6_6 C10_6 C12_6 -60.8(4) . . . . ?
C1_6 C6_6 C10_6 C12_6 124.4(3) . . . . ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.063



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_anga024_madi_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2106404'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_anga024_madi_a_sq   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: Reflections affected by beamstop
;
_vrf_PLAT911_anga024_madi_a_sq   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Reflections affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        rac-2-Se
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H70 B2 N2 Se'
_chemical_formula_sum            'C52 H70 B2 N2 Se'
_chemical_formula_weight         823.68

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

_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'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.749(2)
_cell_length_b                   17.494(7)
_cell_length_c                   24.885(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6421(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.75


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.1890
-1.00 1.00 -1.00 0.1320
-1.00 -1.00 1.00 0.1290
1.00 1.00 -1.00 0.1240
1.00 0.00 1.00 0.1420
-1.00 0.00 -1.00 0.1540
-1.00 0.00 0.00 0.1660
1.00 0.00 0.00 0.1830
-1.00 1.00 1.00 0.1310
1.00 -1.00 -1.00 0.1970
1.00 1.00 1.00 0.1030
-1.00 -1.00 -1.00 0.1450
-1.00 1.00 0.00 0.1330
1.00 -1.00 0.00 0.1860
1.00 0.00 -1.00 0.1800
0.00 0.00 1.00 0.0620
0.00 0.00 -1.00 0.0890

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            68427
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6482
_reflns_number_gt                5748
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The unit cell contains solvent molecules (mixture of benzene + THF) which have 
been treated as a diffuse contribution to the overall scattering without specific 
atom positions by SQUEEZE/PLATON (A. L. Spek, Acta Cryst., 2015, C71, 9--18).

The 4 most disagreeable reflections (0 3 3, 1 3 0, 2 2 1, 0 3 5) were omitted.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+23.2471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6482
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1599
_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
C2_10 C 0.5813(2) 0.54923(17) 0.28425(12) 0.0168(6) Uani 1 1 d . . . . .
Se1_1 Se 0.500000 0.500000 0.18348(2) 0.01982(14) Uani 1 2 d S T P . .
B1_1 B 0.4202(2) 0.5309(2) 0.24944(15) 0.0178(7) Uani 1 1 d . . . . .
C7_10 C 0.6454(2) 0.58449(19) 0.31814(13) 0.0224(7) Uani 1 1 d . . . . .
H7_10 H 0.705702 0.565450 0.318652 0.027 Uiso 1 1 calc R U . . .
C6_10 C 0.6234(2) 0.64622(19) 0.35090(14) 0.0228(7) Uani 1 1 d . . . . .
H6_10 H 0.668538 0.667910 0.373487 0.027 Uiso 1 1 calc R U . . .
C5_10 C 0.5368(2) 0.67637(19) 0.35098(14) 0.0242(7) Uani 1 1 d . . . . .
H5_10 H 0.521792 0.718574 0.373299 0.029 Uiso 1 1 calc R U . . .
C4_10 C 0.4716(2) 0.64301(19) 0.31724(14) 0.0238(7) Uani 1 1 d . . . . .
H4_10 H 0.411901 0.663397 0.316839 0.029 Uiso 1 1 calc R U . . .
C3_10 C 0.4918(2) 0.58097(18) 0.28435(13) 0.0206(6) Uani 1 1 d . . . . .
C1_2 C 0.3390(2) 0.58520(17) 0.22586(13) 0.0190(6) Uani 1 1 d . . . . .
N1_2 N 0.25172(18) 0.58533(15) 0.23602(11) 0.0203(6) Uani 1 1 d . . . . .
C2_2 C 0.3572(2) 0.65049(19) 0.18509(14) 0.0237(7) Uani 1 1 d . . . . .
C3_2 C 0.2737(2) 0.70166(19) 0.19271(16) 0.0266(8) Uani 1 1 d . . . . .
H3A_2 H 0.285256 0.740397 0.220894 0.032 Uiso 1 1 calc R U . . .
H3B_2 H 0.258767 0.728385 0.158777 0.032 Uiso 1 1 calc R U . . .
C4_2 C 0.1968(2) 0.64961(19) 0.20921(15) 0.0259(7) Uani 1 1 d . . . . .
C5_2 C 0.4439(2) 0.69711(19) 0.19280(15) 0.0254(7) Uani 1 1 d . . . . .
H5A_2 H 0.496758 0.663922 0.187849 0.038 Uiso 1 1 calc R U . . .
H5B_2 H 0.445661 0.738610 0.166364 0.038 Uiso 1 1 calc R U . . .
H5C_2 H 0.444817 0.718712 0.229132 0.038 Uiso 1 1 calc R U . . .
C6_2 C 0.3589(2) 0.6164(2) 0.12739(14) 0.0271(8) Uani 1 1 d . . . . .
H6A_2 H 0.303875 0.586112 0.121459 0.041 Uiso 1 1 calc R U . . .
H6B_2 H 0.361597 0.657920 0.101041 0.041 Uiso 1 1 calc R U . . .
H6C_2 H 0.412288 0.583505 0.123317 0.041 Uiso 1 1 calc R U . . .
C7_2 C 0.1328(2) 0.6893(2) 0.24859(17) 0.0314(8) Uani 1 1 d . . . . .
H7A_2 H 0.083708 0.654298 0.258530 0.047 Uiso 1 1 calc R U . . .
H7B_2 H 0.166437 0.704216 0.280888 0.047 Uiso 1 1 calc R U . . .
H7C_2 H 0.107048 0.735012 0.231613 0.047 Uiso 1 1 calc R U . . .
C8_2 C 0.1393(3) 0.6185(2) 0.16296(17) 0.0345(9) Uani 1 1 d . . . . .
H8A_2 H 0.091425 0.585541 0.177385 0.052 Uiso 1 1 calc R U . . .
H8B_2 H 0.111902 0.661165 0.143298 0.052 Uiso 1 1 calc R U . . .
H8C_2 H 0.177851 0.588837 0.138573 0.052 Uiso 1 1 calc R U . . .
C1_3 C 0.2011(2) 0.52846(18) 0.26643(14) 0.0209(7) Uani 1 1 d . . . . .
C2_3 C 0.1715(2) 0.46158(19) 0.23935(15) 0.0230(7) Uani 1 1 d . . . . .
C3_3 C 0.1156(2) 0.4123(2) 0.26811(16) 0.0283(8) Uani 1 1 d . . . . .
H3_3 H 0.093965 0.367251 0.251109 0.034 Uiso 1 1 calc R U . . .
C4_3 C 0.0905(3) 0.4268(2) 0.32034(17) 0.0348(9) Uani 1 1 d . . . . .
H4_3 H 0.050342 0.392955 0.338311 0.042 Uiso 1 1 calc R U . . .
C5_3 C 0.1235(2) 0.4904(2) 0.34681(16) 0.0315(8) Uani 1 1 d . . . . .
H5_3 H 0.107663 0.498277 0.383397 0.038 Uiso 1 1 calc R U . . .
C6_3 C 0.1798(2) 0.5436(2) 0.32116(14) 0.0247(7) Uani 1 1 d . . . . .
C7_3 C 0.2011(2) 0.4380(2) 0.18362(15) 0.0270(7) Uani 1 1 d . . . . .
H7_3 H 0.236810 0.481143 0.167890 0.032 Uiso 1 1 calc R U . . .
C8_3 C 0.2201(2) 0.6088(2) 0.35345(16) 0.0316(8) Uani 1 1 d . . . . .
H8_3 H 0.252128 0.643912 0.328063 0.038 Uiso 1 1 calc R U . . .
C9_3 C 0.1206(3) 0.4218(2) 0.14580(17) 0.0383(9) Uani 1 1 d . . . . .
H9A_3 H 0.143478 0.406866 0.110359 0.057 Uiso 1 1 calc R U . . .
H9B_3 H 0.083689 0.380319 0.160674 0.057 Uiso 1 1 calc R U . . .
H9C_3 H 0.083399 0.467989 0.142317 0.057 Uiso 1 1 calc R U . . .
C10_3 C 0.2630(3) 0.3679(2) 0.18615(16) 0.0328(8) Uani 1 1 d . . . . .
H10A_3 H 0.281426 0.353469 0.149691 0.049 Uiso 1 1 calc R U . . .
H10B_3 H 0.316907 0.379946 0.207545 0.049 Uiso 1 1 calc R U . . .
H10C_3 H 0.230291 0.325261 0.202832 0.049 Uiso 1 1 calc R U . . .
C11_3 C 0.2900(3) 0.5766(3) 0.39285(16) 0.0380(9) Uani 1 1 d . . . . .
H11A_3 H 0.316334 0.618530 0.413828 0.057 Uiso 1 1 calc R U . . .
H11B_3 H 0.260425 0.540274 0.417134 0.057 Uiso 1 1 calc R U . . .
H11C_3 H 0.338124 0.550494 0.372825 0.057 Uiso 1 1 calc R U . . .
C12_3 C 0.1484(3) 0.6551(2) 0.38391(18) 0.0361(9) Uani 1 1 d . . . . .
H12A_3 H 0.177988 0.696291 0.404018 0.054 Uiso 1 1 calc R U . . .
H12B_3 H 0.105258 0.677117 0.358238 0.054 Uiso 1 1 calc R U . . .
H12C_3 H 0.115991 0.621543 0.408922 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2_10 C7_10 1.409(4) . ?
C2_10 C3_10 1.432(4) . ?
C2_10 B1_1 1.648(5) 2_665 ?
Se1_1 B1_1 2.091(4) 2_665 ?
Se1_1 B1_1 2.091(4) . ?
B1_1 C3_10 1.625(5) . ?
B1_1 C1_2 1.638(5) . ?
C7_10 C6_10 1.391(5) . ?
C7_10 H7_10 0.9500 . ?
C6_10 C5_10 1.382(5) . ?
C6_10 H6_10 0.9500 . ?
C5_10 C4_10 1.404(5) . ?
C5_10 H5_10 0.9500 . ?
C4_10 C3_10 1.392(5) . ?
C4_10 H4_10 0.9500 . ?
C1_2 N1_2 1.312(4) . ?
C1_2 C2_2 1.551(4) . ?
N1_2 C1_3 1.456(4) . ?
N1_2 C4_2 1.538(4) . ?
C2_2 C5_2 1.528(5) . ?
C2_2 C3_2 1.535(4) . ?
C2_2 C6_2 1.555(5) . ?
C3_2 C4_2 1.512(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C7_2 1.528(5) . ?
C4_2 C8_2 1.529(5) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C1_3 C2_3 1.419(5) . ?
C1_3 C6_3 1.423(5) . ?
C2_3 C3_3 1.391(5) . ?
C2_3 C7_3 1.511(5) . ?
C3_3 C4_3 1.375(6) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.382(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.401(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C8_3 1.516(5) . ?
C7_3 C10_3 1.532(5) . ?
C7_3 C9_3 1.541(5) . ?
C7_3 H7_3 1.0000 . ?
C8_3 C11_3 1.530(5) . ?
C8_3 C12_3 1.534(5) . ?
C8_3 H8_3 1.0000 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 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
C7_10 C2_10 C3_10 116.6(3) . . ?
C7_10 C2_10 B1_1 134.1(3) . 2_665 ?
C3_10 C2_10 B1_1 108.6(3) . 2_665 ?
B1_1 Se1_1 B1_1 76.6(2) 2_665 . ?
C3_10 B1_1 C1_2 110.8(3) . . ?
C3_10 B1_1 C2_10 100.7(3) . 2_665 ?
C1_2 B1_1 C2_10 132.2(3) . 2_665 ?
C3_10 B1_1 Se1_1 101.1(2) . . ?
C1_2 B1_1 Se1_1 106.3(2) . . ?
C2_10 B1_1 Se1_1 101.6(2) 2_665 . ?
C6_10 C7_10 C2_10 122.3(3) . . ?
C6_10 C7_10 H7_10 118.8 . . ?
C2_10 C7_10 H7_10 118.8 . . ?
C5_10 C6_10 C7_10 120.8(3) . . ?
C5_10 C6_10 H6_10 119.6 . . ?
C7_10 C6_10 H6_10 119.6 . . ?
C6_10 C5_10 C4_10 118.3(3) . . ?
C6_10 C5_10 H5_10 120.9 . . ?
C4_10 C5_10 H5_10 120.9 . . ?
C3_10 C4_10 C5_10 121.9(3) . . ?
C3_10 C4_10 H4_10 119.0 . . ?
C5_10 C4_10 H4_10 119.0 . . ?
C4_10 C3_10 C2_10 120.1(3) . . ?
C4_10 C3_10 B1_1 126.6(3) . . ?
C2_10 C3_10 B1_1 112.9(3) . . ?
N1_2 C1_2 C2_2 107.2(3) . . ?
N1_2 C1_2 B1_1 130.5(3) . . ?
C2_2 C1_2 B1_1 122.3(3) . . ?
C1_2 N1_2 C1_3 127.0(3) . . ?
C1_2 N1_2 C4_2 115.8(3) . . ?
C1_3 N1_2 C4_2 117.1(2) . . ?
C5_2 C2_2 C3_2 110.1(3) . . ?
C5_2 C2_2 C1_2 117.1(3) . . ?
C3_2 C2_2 C1_2 102.1(3) . . ?
C5_2 C2_2 C6_2 107.9(3) . . ?
C3_2 C2_2 C6_2 110.5(3) . . ?
C1_2 C2_2 C6_2 108.9(3) . . ?
C4_2 C3_2 C2_2 106.5(3) . . ?
C4_2 C3_2 H3A_2 110.4 . . ?
C2_2 C3_2 H3A_2 110.4 . . ?
C4_2 C3_2 H3B_2 110.4 . . ?
C2_2 C3_2 H3B_2 110.4 . . ?
H3A_2 C3_2 H3B_2 108.6 . . ?
C3_2 C4_2 C7_2 111.4(3) . . ?
C3_2 C4_2 C8_2 115.2(3) . . ?
C7_2 C4_2 C8_2 107.6(3) . . ?
C3_2 C4_2 N1_2 99.4(2) . . ?
C7_2 C4_2 N1_2 112.3(3) . . ?
C8_2 C4_2 N1_2 111.0(3) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C2_3 C1_3 C6_3 122.7(3) . . ?
C2_3 C1_3 N1_2 118.3(3) . . ?
C6_3 C1_3 N1_2 118.9(3) . . ?
C3_3 C2_3 C1_3 116.7(3) . . ?
C3_3 C2_3 C7_3 118.3(3) . . ?
C1_3 C2_3 C7_3 124.9(3) . . ?
C4_3 C3_3 C2_3 122.1(3) . . ?
C4_3 C3_3 H3_3 118.9 . . ?
C2_3 C3_3 H3_3 118.9 . . ?
C3_3 C4_3 C5_3 120.3(3) . . ?
C3_3 C4_3 H4_3 119.8 . . ?
C5_3 C4_3 H4_3 119.8 . . ?
C4_3 C5_3 C6_3 121.8(4) . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C1_3 116.3(3) . . ?
C5_3 C6_3 C8_3 119.4(3) . . ?
C1_3 C6_3 C8_3 124.1(3) . . ?
C2_3 C7_3 C10_3 110.7(3) . . ?
C2_3 C7_3 C9_3 112.9(3) . . ?
C10_3 C7_3 C9_3 109.7(3) . . ?
C2_3 C7_3 H7_3 107.8 . . ?
C10_3 C7_3 H7_3 107.8 . . ?
C9_3 C7_3 H7_3 107.8 . . ?
C6_3 C8_3 C11_3 109.2(3) . . ?
C6_3 C8_3 C12_3 112.8(3) . . ?
C11_3 C8_3 C12_3 110.0(3) . . ?
C6_3 C8_3 H8_3 108.2 . . ?
C11_3 C8_3 H8_3 108.2 . . ?
C12_3 C8_3 H8_3 108.2 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C8_3 C11_3 H11A_3 109.5 . . ?
C8_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C8_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C8_3 C12_3 H12A_3 109.5 . . ?
C8_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C8_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?

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
C3_10 C2_10 C7_10 C6_10 1.0(5) . . . . ?
B1_1 C2_10 C7_10 C6_10 -167.8(3) 2_665 . . . ?
C2_10 C7_10 C6_10 C5_10 -0.8(5) . . . . ?
C7_10 C6_10 C5_10 C4_10 0.1(5) . . . . ?
C6_10 C5_10 C4_10 C3_10 0.3(5) . . . . ?
C5_10 C4_10 C3_10 C2_10 0.0(5) . . . . ?
C5_10 C4_10 C3_10 B1_1 171.8(3) . . . . ?
C7_10 C2_10 C3_10 C4_10 -0.6(5) . . . . ?
B1_1 C2_10 C3_10 C4_10 170.9(3) 2_665 . . . ?
C7_10 C2_10 C3_10 B1_1 -173.4(3) . . . . ?
B1_1 C2_10 C3_10 B1_1 -1.9(3) 2_665 . . . ?
C1_2 B1_1 C3_10 C4_10 35.7(4) . . . . ?
C2_10 B1_1 C3_10 C4_10 -107.7(4) 2_665 . . . ?
Se1_1 B1_1 C3_10 C4_10 148.1(3) . . . . ?
C1_2 B1_1 C3_10 C2_10 -152.0(3) . . . . ?
C2_10 B1_1 C3_10 C2_10 64.5(3) 2_665 . . . ?
Se1_1 B1_1 C3_10 C2_10 -39.7(3) . . . . ?
C3_10 B1_1 C1_2 N1_2 -115.3(4) . . . . ?
C2_10 B1_1 C1_2 N1_2 12.5(6) 2_665 . . . ?
Se1_1 B1_1 C1_2 N1_2 135.7(3) . . . . ?
C3_10 B1_1 C1_2 C2_2 63.7(4) . . . . ?
C2_10 B1_1 C1_2 C2_2 -168.4(3) 2_665 . . . ?
Se1_1 B1_1 C1_2 C2_2 -45.3(3) . . . . ?
C2_2 C1_2 N1_2 C1_3 171.5(3) . . . . ?
B1_1 C1_2 N1_2 C1_3 -9.4(6) . . . . ?
C2_2 C1_2 N1_2 C4_2 -3.7(4) . . . . ?
B1_1 C1_2 N1_2 C4_2 175.4(3) . . . . ?
N1_2 C1_2 C2_2 C5_2 141.0(3) . . . . ?
B1_1 C1_2 C2_2 C5_2 -38.2(4) . . . . ?
N1_2 C1_2 C2_2 C3_2 20.6(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -158.6(3) . . . . ?
N1_2 C1_2 C2_2 C6_2 -96.3(3) . . . . ?
B1_1 C1_2 C2_2 C6_2 84.5(4) . . . . ?
C5_2 C2_2 C3_2 C4_2 -155.2(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -30.1(4) . . . . ?
C6_2 C2_2 C3_2 C4_2 85.6(3) . . . . ?
C2_2 C3_2 C4_2 C7_2 145.6(3) . . . . ?
C2_2 C3_2 C4_2 C8_2 -91.5(4) . . . . ?
C2_2 C3_2 C4_2 N1_2 27.1(4) . . . . ?
C1_2 N1_2 C4_2 C3_2 -14.9(4) . . . . ?
C1_3 N1_2 C4_2 C3_2 169.4(3) . . . . ?
C1_2 N1_2 C4_2 C7_2 -132.8(3) . . . . ?
C1_3 N1_2 C4_2 C7_2 51.6(4) . . . . ?
C1_2 N1_2 C4_2 C8_2 106.8(3) . . . . ?
C1_3 N1_2 C4_2 C8_2 -68.9(4) . . . . ?
C1_2 N1_2 C1_3 C2_3 -83.7(4) . . . . ?
C4_2 N1_2 C1_3 C2_3 91.4(3) . . . . ?
C1_2 N1_2 C1_3 C6_3 99.1(4) . . . . ?
C4_2 N1_2 C1_3 C6_3 -85.7(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 3.4(5) . . . . ?
N1_2 C1_3 C2_3 C3_3 -173.6(3) . . . . ?
C6_3 C1_3 C2_3 C7_3 -172.4(3) . . . . ?
N1_2 C1_3 C2_3 C7_3 10.5(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.6(5) . . . . ?
C7_3 C2_3 C3_3 C4_3 175.5(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -2.4(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 2.8(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.1(5) . . . . ?
C4_3 C5_3 C6_3 C8_3 -175.0(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 -3.0(5) . . . . ?
N1_2 C1_3 C6_3 C5_3 174.0(3) . . . . ?
C2_3 C1_3 C6_3 C8_3 171.6(3) . . . . ?
N1_2 C1_3 C6_3 C8_3 -11.4(5) . . . . ?
C3_3 C2_3 C7_3 C10_3 -66.3(4) . . . . ?
C1_3 C2_3 C7_3 C10_3 109.5(4) . . . . ?
C3_3 C2_3 C7_3 C9_3 57.1(4) . . . . ?
C1_3 C2_3 C7_3 C9_3 -127.2(3) . . . . ?
C5_3 C6_3 C8_3 C11_3 68.8(4) . . . . ?
C1_3 C6_3 C8_3 C11_3 -105.7(4) . . . . ?
C5_3 C6_3 C8_3 C12_3 -53.9(5) . . . . ?
C1_3 C6_3 C8_3 C12_3 131.6(4) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.080




_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_KR1041_MaDi_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2106403'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-Se4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H66 B2 N2 Se4'
_chemical_formula_sum            'C44 H66 B2 N2 Se4'
_chemical_formula_weight         960.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   23.3247(2)
_cell_length_b                   23.3247(2)
_cell_length_c                   16.22090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7642.54(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    63320
_cell_measurement_theta_min      2.2060
_cell_measurement_theta_max      76.5060
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             2940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.645
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.51a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            120121
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         77.335
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5414
_reflns_number_gt                4988
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.51a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;No additional restraints were used in refinement.
9 solvent molecules per unit cell, composed of a mix of highly disordered benzene + difluorobenzene
positioned on C2 axs and on an inversion centers on C3 axes have been treated as a 
diffuse contribution to the overall scattering without specific atom positions 
by SQUEEZE/PLATON (A. L. Spek, Acta Cryst., 2015, C71, 9-18).
433 electrons were thus squeezed from the unit cell, i.e. 72.2 per asymmetric unit,
corresponding to ca. 0.93 benzene molecules (ca. 39 electrons) and 0.58 difluorobenzene molecules (ca. 33 electrons).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+9.2611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5414
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.07389(13) 0.63639(14) 0.72602(16) 0.0297(5) Uani 1 1 d . . . . .
C2_1 C 0.01652(11) 0.60700(12) 0.65993(13) 0.0296(5) Uani 1 1 d . . . . .
H2_1 H 0.027734 0.610583 0.603125 0.036 Uiso 1 1 calc R U . . .
C3_1 C -0.04782(11) 0.57701(12) 0.68150(13) 0.0297(5) Uani 1 1 d . . . . .
H3_1 H -0.079730 0.563645 0.638644 0.036 Uiso 1 1 calc R U . . .
Se1_1 Se 0.12297(2) 0.57401(2) 0.73063(2) 0.03041(8) Uani 1 1 d . . . . .
Se2_1 Se 0.03642(2) 0.47096(2) 0.69385(2) 0.03201(9) Uani 1 1 d . . . . .
C1_2 C 0.14175(12) 0.70490(12) 0.70353(14) 0.0307(5) Uani 1 1 d . . . . .
N1_2 N 0.16575(9) 0.72913(10) 0.63056(11) 0.0296(4) Uani 1 1 d . . . . .
C3_2 C 0.23892(12) 0.78370(13) 0.63189(15) 0.0359(6) Uani 1 1 d . . . . .
C4_2 C 0.24411(13) 0.80919(13) 0.71976(15) 0.0387(6) Uani 1 1 d . . . . .
H4A_2 H 0.237216 0.847759 0.720627 0.046 Uiso 1 1 calc R U . . .
H4AB_2 H 0.288288 0.822755 0.743171 0.046 Uiso 1 1 calc R U . . .
C5_2 C 0.18941(12) 0.75118(13) 0.76978(14) 0.0349(5) Uani 1 1 d . . . . .
C6_2 C 0.28133(13) 0.75138(14) 0.61955(17) 0.0421(6) Uani 1 1 d . . . . .
H6A_2 H 0.277055 0.735926 0.562500 0.063 Uiso 1 1 calc R U . . .
H6B_2 H 0.266388 0.713698 0.657193 0.063 Uiso 1 1 calc R U . . .
H6C_2 H 0.327765 0.783777 0.631051 0.063 Uiso 1 1 calc R U . . .
C7_2 C 0.25563(14) 0.83732(14) 0.56772(16) 0.0443(6) Uani 1 1 d . . . . .
H7A_2 H 0.250162 0.818356 0.512412 0.066 Uiso 1 1 calc R U . . .
H7B_2 H 0.301569 0.872795 0.575087 0.066 Uiso 1 1 calc R U . . .
H7C_2 H 0.225931 0.855381 0.574300 0.066 Uiso 1 1 calc R U . . .
C8_2 C 0.21804(13) 0.71915(14) 0.82641(15) 0.0394(6) Uani 1 1 d . . . . .
H8A_2 H 0.243527 0.704418 0.793522 0.059 Uiso 1 1 calc R U . . .
H8B_2 H 0.181838 0.681026 0.854490 0.059 Uiso 1 1 calc R U . . .
H8C_2 H 0.247069 0.751523 0.867445 0.059 Uiso 1 1 calc R U . . .
C9_2 C 0.15234(14) 0.77747(14) 0.82263(15) 0.0405(6) Uani 1 1 d . . . . .
H9A_2 H 0.130157 0.793981 0.786404 0.061 Uiso 1 1 calc R U . . .
H9B_2 H 0.184024 0.813525 0.857966 0.061 Uiso 1 1 calc R U . . .
H9C_2 H 0.119325 0.741583 0.857027 0.061 Uiso 1 1 calc R U . . .
C1_3 C 0.12971(11) 0.71338(12) 0.55209(13) 0.0300(5) Uani 1 1 d . . . . .
C2_3 C 0.09620(13) 0.74841(13) 0.53552(15) 0.0351(5) Uani 1 1 d . . . . .
C3_3 C 0.06269(14) 0.73597(14) 0.46043(16) 0.0403(6) Uani 1 1 d . . . . .
H3_3 H 0.038122 0.757447 0.448734 0.048 Uiso 1 1 calc R U . . .
C4_3 C 0.06433(13) 0.69350(14) 0.40309(15) 0.0390(6) Uani 1 1 d . . . . .
H4_3 H 0.041916 0.686679 0.351982 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.09852(12) 0.66078(13) 0.41975(14) 0.0335(5) Uani 1 1 d . . . . .
H5_3 H 0.100232 0.632345 0.379124 0.040 Uiso 1 1 calc R U . . .
C6_3 C 0.13092(11) 0.66854(12) 0.49552(13) 0.0293(5) Uani 1 1 d . . . . .
C1_4 C 0.09350(15) 0.79741(14) 0.59523(17) 0.0417(6) Uani 1 1 d . . . . .
H1_4 H 0.127525 0.807809 0.638990 0.050 Uiso 1 1 calc R U . . .
C2_4 C 0.02572(17) 0.76712(17) 0.6372(2) 0.0520(7) Uani 1 1 d . . . . .
H2A_4 H -0.008460 0.757185 0.595535 0.078 Uiso 1 1 calc R U . . .
H2B_4 H 0.025884 0.798586 0.677330 0.078 Uiso 1 1 calc R U . . .
H2C_4 H 0.016353 0.726211 0.665446 0.078 Uiso 1 1 calc R U . . .
C3_4 C 0.10967(19) 0.86277(16) 0.5525(2) 0.0548(8) Uani 1 1 d . . . . .
H3A_4 H 0.151426 0.880002 0.522144 0.082 Uiso 1 1 calc R U . . .
H3B_4 H 0.113871 0.895140 0.594032 0.082 Uiso 1 1 calc R U . . .
H3C_4 H 0.074015 0.854751 0.514004 0.082 Uiso 1 1 calc R U . . .
C1_5 C 0.15874(12) 0.62310(12) 0.51148(13) 0.0313(5) Uani 1 1 d . . . . .
H1_5 H 0.176747 0.631047 0.568889 0.038 Uiso 1 1 calc R U . . .
C2_5 C 0.21411(13) 0.63366(14) 0.45179(14) 0.0358(5) Uani 1 1 d . . . . .
H2A_5 H 0.196844 0.624624 0.395330 0.054 Uiso 1 1 calc R U . . .
H2B_5 H 0.230455 0.603555 0.466150 0.054 Uiso 1 1 calc R U . . .
H2C_5 H 0.250426 0.679537 0.455712 0.054 Uiso 1 1 calc R U . . .
C3_5 C 0.10333(13) 0.55088(13) 0.50467(15) 0.0362(5) Uani 1 1 d . . . . .
H3A_5 H 0.087878 0.541163 0.447473 0.054 Uiso 1 1 calc R U . . .
H3B_5 H 0.066473 0.543554 0.540577 0.054 Uiso 1 1 calc R U . . .
H3C_5 H 0.120151 0.521685 0.521607 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C2_1 1.579(3) . ?
B1_1 C3_1 1.590(3) 6_556 ?
B1_1 C1_2 1.632(4) . ?
B1_1 Se1_1 2.258(3) . ?
C2_1 C3_1 1.347(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 H3_1 0.9500 . ?
Se1_1 Se2_1 2.3143(4) . ?
Se2_1 Se2_1 2.3417(5) 6_556 ?
C1_2 N1_2 1.311(3) . ?
C1_2 C5_2 1.535(3) . ?
N1_2 C1_3 1.467(3) . ?
N1_2 C3_2 1.536(3) . ?
C3_2 C7_2 1.521(4) . ?
C3_2 C4_2 1.526(3) . ?
C3_2 C6_2 1.527(4) . ?
C4_2 C5_2 1.546(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 C8_2 1.532(4) . ?
C5_2 C9_2 1.546(4) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C6_3 1.402(3) . ?
C1_3 C2_3 1.411(4) . ?
C2_3 C3_3 1.397(4) . ?
C2_3 C1_4 1.523(4) . ?
C3_3 C4_3 1.373(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.378(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.406(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C1_5 1.516(3) . ?
C1_4 C2_4 1.531(4) . ?
C1_4 C3_4 1.540(4) . ?
C1_4 H1_4 1.0000 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_5 C3_5 1.531(4) . ?
C1_5 C2_5 1.532(3) . ?
C1_5 H1_5 1.0000 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 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
C2_1 B1_1 C3_1 113.4(2) . 6_556 ?
C2_1 B1_1 C1_2 118.0(2) . . ?
C3_1 B1_1 C1_2 118.6(2) 6_556 . ?
C2_1 B1_1 Se1_1 109.60(17) . . ?
C3_1 B1_1 Se1_1 97.68(16) 6_556 . ?
C1_2 B1_1 Se1_1 94.72(15) . . ?
C3_1 C2_1 B1_1 122.1(2) . . ?
C3_1 C2_1 H2_1 118.9 . . ?
B1_1 C2_1 H2_1 118.9 . . ?
C2_1 C3_1 B1_1 124.3(2) . 6_556 ?
C2_1 C3_1 H3_1 117.8 . . ?
B1_1 C3_1 H3_1 117.8 6_556 . ?
B1_1 Se1_1 Se2_1 101.58(7) . . ?
Se1_1 Se2_1 Se2_1 105.907(13) . 6_556 ?
N1_2 C1_2 C5_2 109.0(2) . . ?
N1_2 C1_2 B1_1 128.3(2) . . ?
C5_2 C1_2 B1_1 122.62(19) . . ?
C1_2 N1_2 C1_3 127.4(2) . . ?
C1_2 N1_2 C3_2 113.74(19) . . ?
C1_3 N1_2 C3_2 118.66(18) . . ?
C7_2 C3_2 C4_2 112.4(2) . . ?
C7_2 C3_2 C6_2 110.7(2) . . ?
C4_2 C3_2 C6_2 111.7(2) . . ?
C7_2 C3_2 N1_2 113.2(2) . . ?
C4_2 C3_2 N1_2 100.07(18) . . ?
C6_2 C3_2 N1_2 108.3(2) . . ?
C3_2 C4_2 C5_2 106.2(2) . . ?
C3_2 C4_2 H4A_2 110.5 . . ?
C5_2 C4_2 H4A_2 110.5 . . ?
C3_2 C4_2 H4AB_2 110.5 . . ?
C5_2 C4_2 H4AB_2 110.5 . . ?
H4A_2 C4_2 H4AB_2 108.7 . . ?
C8_2 C5_2 C1_2 114.6(2) . . ?
C8_2 C5_2 C9_2 109.1(2) . . ?
C1_2 C5_2 C9_2 108.4(2) . . ?
C8_2 C5_2 C4_2 111.8(2) . . ?
C1_2 C5_2 C4_2 103.81(18) . . ?
C9_2 C5_2 C4_2 108.9(2) . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C3_2 C7_2 H7A_2 109.5 . . ?
C3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C5_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_3 C1_3 C2_3 122.1(2) . . ?
C6_3 C1_3 N1_2 122.1(2) . . ?
C2_3 C1_3 N1_2 115.7(2) . . ?
C3_3 C2_3 C1_3 117.4(2) . . ?
C3_3 C2_3 C1_4 118.8(2) . . ?
C1_3 C2_3 C1_4 123.8(2) . . ?
C4_3 C3_3 C2_3 121.7(3) . . ?
C4_3 C3_3 H3_3 119.1 . . ?
C2_3 C3_3 H3_3 119.1 . . ?
C3_3 C4_3 C5_3 119.9(2) . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 121.5(2) . . ?
C4_3 C5_3 H5_3 119.2 . . ?
C6_3 C5_3 H5_3 119.2 . . ?
C1_3 C6_3 C5_3 117.3(2) . . ?
C1_3 C6_3 C1_5 125.8(2) . . ?
C5_3 C6_3 C1_5 116.7(2) . . ?
C2_3 C1_4 C2_4 110.9(2) . . ?
C2_3 C1_4 C3_4 112.0(2) . . ?
C2_4 C1_4 C3_4 110.0(3) . . ?
C2_3 C1_4 H1_4 107.9 . . ?
C2_4 C1_4 H1_4 107.9 . . ?
C3_4 C1_4 H1_4 107.9 . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C6_3 C1_5 C3_5 109.6(2) . . ?
C6_3 C1_5 C2_5 113.6(2) . . ?
C3_5 C1_5 C2_5 108.1(2) . . ?
C6_3 C1_5 H1_5 108.4 . . ?
C3_5 C1_5 H1_5 108.4 . . ?
C2_5 C1_5 H1_5 108.4 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.069




_chemical_properties_physical    Air-sensitive,Moisture-sensitive
