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

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

data_wa3275b-alpha-polymorph
_database_code_depnum_ccdc_archive 'CCDC 2338843'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

_vrf_PLAT910_wa3275b-alpha-polymorph 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
_vrf_PLAT911_wa3275b-alpha-polymorph 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 N2 Si2'
_chemical_formula_sum            'C34 H32 N2 Si2'
_chemical_formula_weight         524.79

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.0752(11)
_cell_length_b                   11.9578(10)
_cell_length_c                   15.9121(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.715(7)
_cell_angle_gamma                90
_cell_volume                     2862.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    238(2)
_cell_measurement_reflns_used    3624
_cell_measurement_theta_min      3.5270
_cell_measurement_theta_max      26.9280

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_T_min  0.35460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      238(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            19133
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.200
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5426
_reflns_number_gt                3711
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+0.7815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5426
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Si1 Si 0.84636(5) 0.45917(7) 0.82595(5) 0.0294(2) Uani 1 1 d . . . . .
Si2 Si 0.19828(5) 0.46399(7) 0.58304(5) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.68083(14) 0.31088(19) 0.76250(13) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.37572(14) 0.33138(19) 0.64157(13) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.9436(2) 0.4384(3) 0.9027(2) 0.0529(10) Uani 1 1 d . . . . .
H1A H 0.945046 0.361330 0.921787 0.079 Uiso 1 1 calc R U . . .
H1B H 0.938448 0.487741 0.950475 0.079 Uiso 1 1 calc R U . . .
H1C H 0.997904 0.455212 0.875688 0.079 Uiso 1 1 calc R U . . .
C2 C 0.8535(2) 0.6005(3) 0.7787(2) 0.0527(9) Uani 1 1 d . . . . .
H2A H 0.850803 0.656659 0.822424 0.079 Uiso 1 1 calc R U . . .
H2B H 0.804330 0.611079 0.737073 0.079 Uiso 1 1 calc R U . . .
H2C H 0.909220 0.607625 0.751838 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1720(3) 0.6155(3) 0.5876(2) 0.0565(10) Uani 1 1 d . . . . .
H3A H 0.153265 0.641974 0.531629 0.085 Uiso 1 1 calc R U . . .
H3B H 0.224485 0.656291 0.608528 0.085 Uiso 1 1 calc R U . . .
H3C H 0.124577 0.627238 0.625007 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1003(2) 0.3885(4) 0.5340(2) 0.0562(10) Uani 1 1 d . . . . .
H4A H 0.112758 0.308962 0.533139 0.084 Uiso 1 1 calc R U . . .
H4B H 0.087982 0.415111 0.476867 0.084 Uiso 1 1 calc R U . . .
H4C H 0.049117 0.402128 0.566483 0.084 Uiso 1 1 calc R U . . .
C11 C 0.75893(17) 0.2972(2) 0.71909(15) 0.0232(6) Uani 1 1 d . . . . .
C12 C 0.83976(17) 0.3500(2) 0.74444(16) 0.0270(6) Uani 1 1 d . . . . .
C13 C 0.9149(2) 0.3212(3) 0.7023(2) 0.0417(8) Uani 1 1 d . . . . .
H13 H 0.969679 0.353420 0.720485 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9127(2) 0.2480(3) 0.6354(2) 0.0470(9) Uani 1 1 d . . . . .
H14 H 0.965048 0.227879 0.610118 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8319(2) 0.2052(3) 0.60686(19) 0.0409(8) Uani 1 1 d . . . . .
H15 H 0.828318 0.158549 0.559212 0.049 Uiso 1 1 calc R U . . .
C16 C 0.75621(19) 0.2294(2) 0.64667(17) 0.0317(7) Uani 1 1 d . . . . .
H16 H 0.701472 0.200095 0.625189 0.038 Uiso 1 1 calc R U . . .
C21 C 0.67475(16) 0.3650(2) 0.84160(15) 0.0221(6) Uani 1 1 d . . . . .
C22 C 0.74090(17) 0.4369(2) 0.87643(16) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.72681(19) 0.4871(2) 0.95417(16) 0.0297(6) Uani 1 1 d . . . . .
H23 H 0.770513 0.535819 0.977846 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6524(2) 0.4683(2) 0.99724(17) 0.0335(7) Uani 1 1 d . . . . .
H24 H 0.644894 0.504223 1.048860 0.040 Uiso 1 1 calc R U . . .
C25 C 0.58900(19) 0.3960(2) 0.96328(16) 0.0307(6) Uani 1 1 d . . . . .
H25 H 0.537826 0.381499 0.992246 0.037 Uiso 1 1 calc R U . . .
C26 C 0.59977(18) 0.3441(2) 0.88669(16) 0.0268(6) Uani 1 1 d . . . . .
H26 H 0.556088 0.294072 0.864708 0.032 Uiso 1 1 calc R U . . .
C31 C 0.60169(16) 0.2544(2) 0.72873(14) 0.0216(6) Uani 1 1 d . . . . .
C32 C 0.53004(16) 0.3168(2) 0.69766(15) 0.0221(6) Uani 1 1 d . . . . .
H32 H 0.533910 0.395242 0.697147 0.027 Uiso 1 1 calc R U . . .
C33 C 0.45227(16) 0.2648(2) 0.66712(15) 0.0221(6) Uani 1 1 d . . . . .
C34 C 0.44784(17) 0.1491(2) 0.66444(15) 0.0243(6) Uani 1 1 d . . . . .
H34 H 0.396080 0.113297 0.642018 0.029 Uiso 1 1 calc R U . . .
C35 C 0.52057(17) 0.0865(2) 0.69518(15) 0.0245(6) Uani 1 1 d . . . . .
H35 H 0.517955 0.007987 0.693000 0.029 Uiso 1 1 calc R U . . .
C36 C 0.59669(17) 0.1384(2) 0.72890(15) 0.0245(6) Uani 1 1 d . . . . .
H36 H 0.644676 0.095616 0.751764 0.029 Uiso 1 1 calc R U . . .
C41 C 0.37075(17) 0.3747(2) 0.55805(15) 0.0239(6) Uani 1 1 d . . . . .
C42 C 0.29674(17) 0.4349(2) 0.52418(16) 0.0264(6) Uani 1 1 d . . . . .
C43 C 0.29702(19) 0.4713(2) 0.44021(16) 0.0309(7) Uani 1 1 d . . . . .
H43 H 0.247449 0.510618 0.416720 0.037 Uiso 1 1 calc R U . . .
C44 C 0.3670(2) 0.4514(2) 0.39127(17) 0.0338(7) Uani 1 1 d . . . . .
H44 H 0.364995 0.475755 0.335007 0.041 Uiso 1 1 calc R U . . .
C45 C 0.44016(19) 0.3954(2) 0.42587(17) 0.0317(7) Uani 1 1 d . . . . .
H45 H 0.489235 0.383323 0.393457 0.038 Uiso 1 1 calc R U . . .
C46 C 0.44236(18) 0.3565(2) 0.50794(16) 0.0285(6) Uani 1 1 d . . . . .
H00J H 0.492578 0.317393 0.530306 0.034 Uiso 1 1 calc R U . . .
C51 C 0.31448(17) 0.3503(2) 0.70357(15) 0.0231(6) Uani 1 1 d . . . . .
C52 C 0.23422(17) 0.4084(2) 0.68804(16) 0.0270(6) Uani 1 1 d . . . . .
C53 C 0.17933(19) 0.4230(3) 0.75501(18) 0.0346(7) Uani 1 1 d . . . . .
H53 H 0.126104 0.463218 0.745243 0.041 Uiso 1 1 calc R U . . .
C54 C 0.19984(19) 0.3810(3) 0.83435(17) 0.0365(7) Uani 1 1 d . . . . .
H54 H 0.161321 0.391853 0.877780 0.044 Uiso 1 1 calc R U . . .
C55 C 0.27794(19) 0.3228(2) 0.84866(17) 0.0310(7) Uani 1 1 d . . . . .
H55 H 0.292475 0.292325 0.902251 0.037 Uiso 1 1 calc R U . . .
C56 C 0.33541(18) 0.3085(2) 0.78527(15) 0.0257(6) Uani 1 1 d . . . . .
H56 H 0.389303 0.270228 0.796824 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C12 1.839(3) . ?
Si1 C22 1.846(3) . ?
Si1 C2 1.856(4) . ?
Si1 C1 1.862(3) . ?
Si2 C42 1.839(3) . ?
Si2 C52 1.847(3) . ?
Si2 C3 1.856(4) . ?
Si2 C4 1.858(3) . ?
N1 C11 1.413(3) . ?
N1 C21 1.424(3) . ?
N1 C31 1.444(3) . ?
N2 C51 1.412(3) . ?
N2 C41 1.424(3) . ?
N2 C33 1.439(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C11 C16 1.407(4) . ?
C11 C12 1.408(4) . ?
C12 C13 1.396(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.400(4) . ?
C21 C22 1.403(4) . ?
C22 C23 1.403(4) . ?
C23 C24 1.370(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C32 1.378(4) . ?
C31 C36 1.389(4) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.385(4) . ?
C34 C35 1.390(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C46 1.400(4) . ?
C41 C42 1.405(4) . ?
C42 C43 1.405(4) . ?
C43 C44 1.372(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9400 . ?
C46 H00J 0.9400 . ?
C51 C52 1.403(4) . ?
C51 C56 1.410(3) . ?
C52 C53 1.402(4) . ?
C53 C54 1.375(4) . ?
C53 H53 0.9400 . ?
C54 C55 1.374(4) . ?
C54 H54 0.9400 . ?
C55 C56 1.382(4) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?

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
C12 Si1 C22 101.30(12) . . ?
C12 Si1 C2 111.26(15) . . ?
C22 Si1 C2 112.46(15) . . ?
C12 Si1 C1 111.83(15) . . ?
C22 Si1 C1 111.03(14) . . ?
C2 Si1 C1 108.86(17) . . ?
C42 Si2 C52 101.15(12) . . ?
C42 Si2 C3 112.70(16) . . ?
C52 Si2 C3 111.51(15) . . ?
C42 Si2 C4 109.87(15) . . ?
C52 Si2 C4 112.55(15) . . ?
C3 Si2 C4 108.93(18) . . ?
C11 N1 C21 126.1(2) . . ?
C11 N1 C31 117.3(2) . . ?
C21 N1 C31 116.3(2) . . ?
C51 N2 C41 126.6(2) . . ?
C51 N2 C33 116.1(2) . . ?
C41 N2 C33 117.3(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 N1 119.1(2) . . ?
C12 C11 N1 122.8(2) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 Si1 120.4(2) . . ?
C11 C12 Si1 121.8(2) . . ?
C14 C13 C12 123.3(3) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C26 C21 C22 118.9(2) . . ?
C26 C21 N1 118.2(2) . . ?
C22 C21 N1 122.9(2) . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 Si1 120.4(2) . . ?
C21 C22 Si1 121.8(2) . . ?
C24 C23 C22 123.1(3) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C31 C36 120.0(2) . . ?
C32 C31 N1 119.3(2) . . ?
C36 C31 N1 120.7(2) . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 N2 120.5(2) . . ?
C32 C33 N2 119.7(2) . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 119.5(2) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C46 C41 C42 118.9(2) . . ?
C46 C41 N2 118.6(2) . . ?
C42 C41 N2 122.5(2) . . ?
C41 C42 C43 118.2(3) . . ?
C41 C42 Si2 123.3(2) . . ?
C43 C42 Si2 118.5(2) . . ?
C44 C43 C42 122.4(3) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C45 118.9(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H00J 119.6 . . ?
C41 C46 H00J 119.6 . . ?
C52 C51 C56 118.5(2) . . ?
C52 C51 N2 123.5(2) . . ?
C56 C51 N2 118.0(2) . . ?
C53 C52 C51 118.2(2) . . ?
C53 C52 Si2 119.3(2) . . ?
C51 C52 Si2 122.5(2) . . ?
C54 C53 C52 123.0(3) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C55 C54 C53 118.4(3) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 121.0(2) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?

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
C21 N1 C11 C16 172.0(2) . . . . ?
C31 N1 C11 C16 -0.6(3) . . . . ?
C21 N1 C11 C12 -9.0(4) . . . . ?
C31 N1 C11 C12 178.4(2) . . . . ?
C16 C11 C12 C13 -7.6(4) . . . . ?
N1 C11 C12 C13 173.4(3) . . . . ?
C16 C11 C12 Si1 169.0(2) . . . . ?
N1 C11 C12 Si1 -10.1(4) . . . . ?
C22 Si1 C12 C13 -166.4(2) . . . . ?
C2 Si1 C12 C13 73.8(3) . . . . ?
C1 Si1 C12 C13 -48.1(3) . . . . ?
C22 Si1 C12 C11 17.1(2) . . . . ?
C2 Si1 C12 C11 -102.7(3) . . . . ?
C1 Si1 C12 C11 135.4(2) . . . . ?
C11 C12 C13 C14 2.9(5) . . . . ?
Si1 C12 C13 C14 -173.7(3) . . . . ?
C12 C13 C14 C15 2.9(5) . . . . ?
C13 C14 C15 C16 -3.7(5) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
C12 C11 C16 C15 7.0(4) . . . . ?
N1 C11 C16 C15 -174.0(3) . . . . ?
C11 N1 C21 C26 -162.1(2) . . . . ?
C31 N1 C21 C26 10.6(3) . . . . ?
C11 N1 C21 C22 17.1(4) . . . . ?
C31 N1 C21 C22 -170.2(2) . . . . ?
C26 C21 C22 C23 -1.9(4) . . . . ?
N1 C21 C22 C23 178.9(2) . . . . ?
C26 C21 C22 Si1 174.39(19) . . . . ?
N1 C21 C22 Si1 -4.8(3) . . . . ?
C12 Si1 C22 C23 166.3(2) . . . . ?
C2 Si1 C22 C23 -74.8(2) . . . . ?
C1 Si1 C22 C23 47.4(3) . . . . ?
C12 Si1 C22 C21 -9.9(2) . . . . ?
C2 Si1 C22 C21 109.0(2) . . . . ?
C1 Si1 C22 C21 -128.8(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
Si1 C22 C23 C24 -175.9(2) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C22 C21 C26 C25 2.1(4) . . . . ?
N1 C21 C26 C25 -178.7(2) . . . . ?
C11 N1 C31 C32 -114.5(3) . . . . ?
C21 N1 C31 C32 72.2(3) . . . . ?
C11 N1 C31 C36 66.8(3) . . . . ?
C21 N1 C31 C36 -106.6(3) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
N1 C31 C32 C33 -178.1(2) . . . . ?
C31 C32 C33 C34 -2.8(4) . . . . ?
C31 C32 C33 N2 174.8(2) . . . . ?
C51 N2 C33 C34 84.5(3) . . . . ?
C41 N2 C33 C34 -97.7(3) . . . . ?
C51 N2 C33 C32 -93.1(3) . . . . ?
C41 N2 C33 C32 84.7(3) . . . . ?
C32 C33 C34 C35 2.2(4) . . . . ?
N2 C33 C34 C35 -175.3(2) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 C31 -2.7(4) . . . . ?
C32 C31 C36 C35 2.1(4) . . . . ?
N1 C31 C36 C35 -179.2(2) . . . . ?
C51 N2 C41 C46 173.5(2) . . . . ?
C33 N2 C41 C46 -4.1(3) . . . . ?
C51 N2 C41 C42 -6.6(4) . . . . ?
C33 N2 C41 C42 175.9(2) . . . . ?
C46 C41 C42 C43 1.9(4) . . . . ?
N2 C41 C42 C43 -178.1(2) . . . . ?
C46 C41 C42 Si2 179.7(2) . . . . ?
N2 C41 C42 Si2 -0.2(4) . . . . ?
C52 Si2 C42 C41 5.5(3) . . . . ?
C3 Si2 C42 C41 124.7(2) . . . . ?
C4 Si2 C42 C41 -113.7(2) . . . . ?
C52 Si2 C42 C43 -176.7(2) . . . . ?
C3 Si2 C42 C43 -57.5(3) . . . . ?
C4 Si2 C42 C43 64.2(3) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
Si2 C42 C43 C44 -178.9(2) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C43 C44 C45 C46 1.9(4) . . . . ?
C44 C45 C46 C41 -0.9(4) . . . . ?
C42 C41 C46 C45 -1.0(4) . . . . ?
N2 C41 C46 C45 179.0(2) . . . . ?
C41 N2 C51 C52 5.9(4) . . . . ?
C33 N2 C51 C52 -176.6(3) . . . . ?
C41 N2 C51 C56 -174.2(2) . . . . ?
C33 N2 C51 C56 3.4(3) . . . . ?
C56 C51 C52 C53 0.7(4) . . . . ?
N2 C51 C52 C53 -179.3(3) . . . . ?
C56 C51 C52 Si2 -178.4(2) . . . . ?
N2 C51 C52 Si2 1.5(4) . . . . ?
C42 Si2 C52 C53 174.7(2) . . . . ?
C3 Si2 C52 C53 54.7(3) . . . . ?
C4 Si2 C52 C53 -68.1(3) . . . . ?
C42 Si2 C52 C51 -6.1(3) . . . . ?
C3 Si2 C52 C51 -126.1(3) . . . . ?
C4 Si2 C52 C51 111.1(3) . . . . ?
C51 C52 C53 C54 -1.4(4) . . . . ?
Si2 C52 C53 C54 177.8(2) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 C56 1.2(5) . . . . ?
C54 C55 C56 C51 -1.8(4) . . . . ?
C52 C51 C56 C55 0.8(4) . . . . ?
N2 C51 C56 C55 -179.2(2) . . . . ?

_refine_diff_density_max         0.636
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_wa3357
_database_code_depnum_ccdc_archive 'CCDC 2338847'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_wa3357              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The thin needle-shaped weakly scattering crystals were severely
intergrown into 'wisps'. All attempt to separate them or to perform
de-twinning of the diffraction pattern have failed. The reason of the high
Rint therefore is the presence of multiple minor needles (twin domains) in 
the crystal under investigation.
;
_vrf_THETM01_wa3357              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals scattered very weakly, showing almost no reflections 
above dhkl=0.9 A. Therefore, all the data above the diffraction limit
were discarded. 
;
_vrf_PLAT910_wa3357              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          7 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H45 N3 Si3'
_chemical_formula_sum            'C48 H45 N3 Si3'
_chemical_formula_weight         748.14

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   12.6858(8)
_cell_length_b                   12.6858(8)
_cell_length_c                   14.3160(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1995.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1189
_cell_measurement_theta_min      4.2810
_cell_measurement_theta_max      25.7460

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_T_min  0.24149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            10894
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_av_R_equivalents  0.2835
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.973
_diffrn_reflns_theta_max         23.240
_diffrn_reflns_theta_full        23.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             999
_reflns_number_gt                693
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²] 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         999
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Si1 Si 0.45090(13) 0.44003(12) 0.750000 0.0226(5) Uani 1 2 d S T P . .
N1 N 0.2499(3) 0.1808(3) 0.750000 0.0207(11) Uani 1 2 d S T P . .
C1 C 0.3112(3) 0.2160(3) 0.6624(3) 0.0176(9) Uani 1 1 d . . . . .
C2 C 0.4135(3) 0.3331(3) 0.6516(3) 0.0238(10) Uani 1 1 d . . . . .
C3 C 0.4768(3) 0.3600(4) 0.5670(3) 0.0301(11) Uani 1 1 d . . . . .
H3 H 0.547947 0.437301 0.559654 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4398(3) 0.2788(4) 0.4941(3) 0.0311(11) Uani 1 1 d . . . . .
H4 H 0.484674 0.299538 0.437376 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3366(4) 0.1667(4) 0.5046(3) 0.0298(11) Uani 1 1 d . . . . .
H5 H 0.309409 0.110598 0.454175 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2718(3) 0.1346(3) 0.5873(3) 0.0241(10) Uani 1 1 d . . . . .
H6 H 0.200518 0.057122 0.593180 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1234(4) 0.0877(4) 0.750000 0.0182(12) Uani 1 2 d S T P . .
C8 C 0.0356(4) 0.1225(4) 0.750000 0.0199(13) Uani 1 2 d S T P . .
H8 H 0.059981 0.206505 0.750000 0.024 Uiso 1 2 calc R U P . .
C9 C 0.3442(5) 0.5009(5) 0.750000 0.0327(16) Uani 1 2 d S T P . .
H9A H 0.349537 0.540494 0.690001 0.049 Uiso 0.5 1 calc R U P A -1
H9B H 0.366041 0.560311 0.800593 0.049 Uiso 0.5 1 calc R U P A -1
H9C H 0.260767 0.433905 0.759406 0.049 Uiso 0.5 1 calc R U P A -1
C10 C 0.6099(5) 0.5653(5) 0.750000 0.0368(17) Uani 1 2 d S T P . .
H10A H 0.664032 0.532987 0.764004 0.055 Uiso 0.5 1 calc R U P B -1
H10B H 0.620232 0.625286 0.797560 0.055 Uiso 0.5 1 calc R U P B -1
H10C H 0.630195 0.604291 0.688437 0.055 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C10 1.841(6) . ?
Si1 C2 1.846(4) 10_557 ?
Si1 C2 1.846(4) . ?
Si1 C9 1.864(5) . ?
N1 C1 1.425(4) . ?
N1 C1 1.425(4) 10_557 ?
N1 C7 1.440(6) . ?
C1 C6 1.399(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.397(6) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 C8 1.393(6) 3 ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
C10 Si1 C2 113.73(15) . 10_557 ?
C10 Si1 C2 113.73(15) . . ?
C2 Si1 C2 99.5(2) 10_557 . ?
C10 Si1 C9 110.6(3) . . ?
C2 Si1 C9 109.37(15) 10_557 . ?
C2 Si1 C9 109.37(15) . . ?
C1 N1 C1 123.3(4) . 10_557 ?
C1 N1 C7 117.8(2) . . ?
C1 N1 C7 117.8(2) 10_557 . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 N1 120.5(3) . . ?
C2 C1 N1 119.9(3) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 Si1 125.2(3) . . ?
C1 C2 Si1 117.0(3) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C8 119.2(5) . 3 ?
C8 C7 N1 118.8(4) . . ?
C8 C7 N1 122.0(4) 3 . ?
C7 C8 C7 120.8(5) . 2 ?
C7 C8 H8 119.6 . . ?
C7 C8 H8 119.6 2 . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C1 N1 C1 C6 141.9(3) 10_557 . . . ?
C7 N1 C1 C6 -26.4(5) . . . . ?
C1 N1 C1 C2 -37.1(6) 10_557 . . . ?
C7 N1 C1 C2 154.7(4) . . . . ?
C6 C1 C2 C3 -4.2(5) . . . . ?
N1 C1 C2 C3 174.8(3) . . . . ?
C6 C1 C2 Si1 174.4(2) . . . . ?
N1 C1 C2 Si1 -6.7(4) . . . . ?
C10 Si1 C2 C3 -22.6(4) . . . . ?
C2 Si1 C2 C3 -143.9(3) 10_557 . . . ?
C9 Si1 C2 C3 101.6(3) . . . . ?
C10 Si1 C2 C1 159.0(3) . . . . ?
C2 Si1 C2 C1 37.7(4) 10_557 . . . ?
C9 Si1 C2 C1 -76.9(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
Si1 C2 C3 C4 -175.8(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C2 C1 C6 C5 3.2(5) . . . . ?
N1 C1 C6 C5 -175.8(3) . . . . ?
C1 N1 C7 C8 -95.5(3) . . . . ?
C1 N1 C7 C8 95.5(3) 10_557 . . . ?
C1 N1 C7 C8 84.5(3) . . . 3 ?
C1 N1 C7 C8 -84.5(3) 10_557 . . 3 ?
C8 C7 C8 C7 0.0 3 . . 2 ?
N1 C7 C8 C7 180.0 . . . 2 ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_wa3153_revised-by-AVirovets
_database_code_depnum_ccdc_archive 'CCDC 2338845'
loop_
_audit_author_name
_audit_author_address
'Dr. Michael Bolte'
;Retired from Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3153_revised-by-AVirovets 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections are hidden by the beamstop.
;

_vrf_PLAT911_wa3153_revised-by-AVirovets 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         19 Report
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 B2 Br2 N2'
_chemical_formula_sum            'C30 H20 B2 Br2 N2'
_chemical_formula_weight         589.92

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4916(15)
_cell_length_b                   11.4820(12)
_cell_length_c                   12.0304(12)
_cell_angle_alpha                66.894(9)
_cell_angle_beta                 72.833(10)
_cell_angle_gamma                80.133(10)
_cell_volume                     1271.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4022
_cell_measurement_theta_min      3.8400
_cell_measurement_theta_max      25.6290

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.212
_shelx_estimated_absorpt_T_min   0.314
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_T_min  0.53507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            15155
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.553
_diffrn_reflns_theta_max         25.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4798
_reflns_number_gt                3529
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4798
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.24868(5) 0.77915(4) 0.11847(4) 0.03386(15) Uani 1 1 d . . . . .
Br2 Br 0.05958(5) 0.31443(5) 0.33838(4) 0.04115(16) Uani 1 1 d . . . . .
B1 B 0.2859(5) 0.7503(5) 0.2779(4) 0.0257(10) Uani 1 1 d . . . . .
B2 B 0.0991(5) 0.3066(5) 0.4898(5) 0.0286(11) Uani 1 1 d . . . . .
N1 N 0.3475(3) 0.7029(3) 0.5074(3) 0.0237(7) Uani 1 1 d . . . . .
N2 N 0.1633(3) 0.2948(3) 0.7079(3) 0.0258(8) Uani 1 1 d . . . . .
C1 C 0.3577(4) 0.8455(4) 0.2906(4) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.3905(4) 0.8139(4) 0.4056(4) 0.0280(10) Uani 1 1 d . . . . .
C3 C 0.4695(5) 0.8931(4) 0.4185(4) 0.0412(12) Uani 1 1 d . . . . .
H3 H 0.492528 0.871318 0.495226 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5132(6) 1.0022(5) 0.3198(5) 0.0557(16) Uani 1 1 d . . . . .
H4 H 0.567809 1.054466 0.328632 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4787(6) 1.0368(5) 0.2076(5) 0.0507(14) Uani 1 1 d . . . . .
H5 H 0.507538 1.113446 0.141028 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4027(5) 0.9601(4) 0.1929(4) 0.0369(11) Uani 1 1 d . . . . .
H6 H 0.379873 0.984369 0.115753 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2508(4) 0.6286(4) 0.3875(4) 0.0233(9) Uani 1 1 d . . . . .
C12 C 0.2838(4) 0.6106(4) 0.4997(4) 0.0229(9) Uani 1 1 d . . . . .
C13 C 0.2526(4) 0.5003(4) 0.6053(4) 0.0244(9) Uani 1 1 d . . . . .
H13 H 0.272539 0.491298 0.680477 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1923(4) 0.4037(4) 0.6008(4) 0.0250(9) Uani 1 1 d . . . . .
C15 C 0.1598(4) 0.4153(4) 0.4895(4) 0.0238(9) Uani 1 1 d . . . . .
C16 C 0.1897(4) 0.5289(4) 0.3880(4) 0.0235(9) Uani 1 1 d . . . . .
H16 H 0.166906 0.539369 0.313753 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0728(4) 0.1895(4) 0.6082(4) 0.0293(10) Uani 1 1 d . . . . .
C22 C 0.1109(4) 0.1882(4) 0.7116(4) 0.0269(9) Uani 1 1 d . . . . .
C23 C 0.0954(4) 0.0800(4) 0.8231(4) 0.0339(11) Uani 1 1 d . . . . .
H23 H 0.124587 0.078459 0.891291 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0372(5) -0.0233(4) 0.8314(5) 0.0421(12) Uani 1 1 d . . . . .
H24 H 0.026040 -0.096085 0.906129 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0056(5) -0.0223(4) 0.7313(5) 0.0451(13) Uani 1 1 d . . . . .
H25 H -0.047772 -0.092857 0.738819 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0138(5) 0.0818(4) 0.6219(5) 0.0369(11) Uani 1 1 d . . . . .
H26 H -0.013318 0.081038 0.553511 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3717(4) 0.6820(4) 0.6264(4) 0.0243(9) Uani 1 1 d . . . . .
C32 C 0.2773(4) 0.7281(4) 0.7097(4) 0.0294(10) Uani 1 1 d . . . . .
H32 H 0.198995 0.775652 0.687944 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2984(5) 0.7039(4) 0.8249(4) 0.0341(10) Uani 1 1 d . . . . .
H33 H 0.233214 0.733967 0.883010 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4131(5) 0.6365(4) 0.8570(4) 0.0365(11) Uani 1 1 d . . . . .
H34 H 0.426516 0.620135 0.936626 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5077(5) 0.5932(5) 0.7721(4) 0.0400(12) Uani 1 1 d . . . . .
H35 H 0.587506 0.548300 0.792747 0.048 Uiso 1 1 calc R U . . .
C36 C 0.4870(5) 0.6149(4) 0.6572(4) 0.0338(10) Uani 1 1 d . . . . .
H36 H 0.551664 0.583868 0.599489 0.041 Uiso 1 1 calc R U . . .
C41 C 0.1896(4) 0.2949(4) 0.8188(4) 0.0258(9) Uani 1 1 d . . . . .
C42 C 0.0898(4) 0.3394(4) 0.9003(4) 0.0295(10) Uani 1 1 d . . . . .
H42 H 0.003581 0.366162 0.885293 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1177(5) 0.3441(4) 1.0041(4) 0.0385(11) Uani 1 1 d . . . . .
H43 H 0.050463 0.375104 1.060232 0.046 Uiso 1 1 calc R U . . .
C44 C 0.2425(5) 0.3042(5) 1.0262(4) 0.0454(13) Uani 1 1 d . . . . .
H44 H 0.261476 0.308373 1.096990 0.054 Uiso 1 1 calc R U . . .
C45 C 0.3393(5) 0.2584(5) 0.9454(4) 0.0448(13) Uani 1 1 d . . . . .
H45 H 0.425290 0.230622 0.960691 0.054 Uiso 1 1 calc R U . . .
C46 C 0.3128(5) 0.2523(4) 0.8425(4) 0.0380(11) Uani 1 1 d . . . . .
H46 H 0.379458 0.218701 0.788041 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 1.960(5) . ?
Br2 B2 1.951(5) . ?
B1 C1 1.505(6) . ?
B1 C11 1.507(6) . ?
B2 C15 1.493(6) . ?
B2 C21 1.518(6) . ?
N1 C12 1.390(5) . ?
N1 C2 1.405(5) . ?
N1 C31 1.447(5) . ?
N2 C14 1.396(5) . ?
N2 C22 1.406(5) . ?
N2 C41 1.442(5) . ?
C1 C6 1.417(6) . ?
C1 C2 1.418(6) . ?
C2 C3 1.408(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C16 1.402(6) . ?
C11 C12 1.420(5) . ?
C12 C13 1.400(5) . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.428(6) . ?
C15 C16 1.398(5) . ?
C16 H16 0.9500 . ?
C21 C22 1.407(6) . ?
C21 C26 1.408(6) . ?
C22 C23 1.415(6) . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.384(6) . ?
C31 C36 1.384(6) . ?
C32 C33 1.379(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.371(6) . ?
C41 C42 1.386(6) . ?
C42 C43 1.386(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C11 118.8(4) . . ?
C1 B1 Br1 120.6(3) . . ?
C11 B1 Br1 120.5(3) . . ?
C15 B2 C21 118.9(4) . . ?
C15 B2 Br2 120.0(3) . . ?
C21 B2 Br2 121.0(3) . . ?
C12 N1 C2 123.4(3) . . ?
C12 N1 C31 117.9(3) . . ?
C2 N1 C31 118.7(3) . . ?
C14 N2 C22 123.5(3) . . ?
C14 N2 C41 116.7(3) . . ?
C22 N2 C41 119.8(3) . . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 B1 124.5(4) . . ?
C2 C1 B1 117.6(4) . . ?
N1 C2 C3 118.9(4) . . ?
N1 C2 C1 121.0(4) . . ?
C3 C2 C1 120.0(4) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C16 C11 C12 116.4(3) . . ?
C16 C11 B1 125.4(4) . . ?
C12 C11 B1 118.2(4) . . ?
N1 C12 C13 118.3(3) . . ?
N1 C12 C11 120.6(3) . . ?
C13 C12 C11 121.0(4) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 N2 118.6(3) . . ?
C13 C14 C15 121.0(4) . . ?
N2 C14 C15 120.3(4) . . ?
C16 C15 C14 116.2(4) . . ?
C16 C15 B2 125.5(4) . . ?
C14 C15 B2 118.3(4) . . ?
C15 C16 C11 125.0(4) . . ?
C15 C16 H16 117.5 . . ?
C11 C16 H16 117.5 . . ?
C22 C21 C26 117.6(4) . . ?
C22 C21 B2 117.7(4) . . ?
C26 C21 B2 124.7(4) . . ?
N2 C22 C21 121.1(4) . . ?
N2 C22 C23 118.0(4) . . ?
C21 C22 C23 120.9(4) . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 121.9(5) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C32 C31 C36 120.4(4) . . ?
C32 C31 N1 119.3(4) . . ?
C36 C31 N1 120.3(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C46 C41 C42 120.6(4) . . ?
C46 C41 N2 120.0(4) . . ?
C42 C41 N2 119.3(4) . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.7(4) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C6 176.5(4) . . . . ?
Br1 B1 C1 C6 0.3(6) . . . . ?
C11 B1 C1 C2 1.0(6) . . . . ?
Br1 B1 C1 C2 -175.2(3) . . . . ?
C12 N1 C2 C3 -171.7(4) . . . . ?
C31 N1 C2 C3 7.6(6) . . . . ?
C12 N1 C2 C1 7.2(6) . . . . ?
C31 N1 C2 C1 -173.6(4) . . . . ?
C6 C1 C2 N1 178.9(4) . . . . ?
B1 C1 C2 N1 -5.3(6) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
B1 C1 C2 C3 173.5(4) . . . . ?
N1 C2 C3 C4 179.8(5) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C3 C4 C5 C6 -1.7(9) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
B1 C1 C6 C5 -173.7(5) . . . . ?
C1 B1 C11 C16 -176.9(4) . . . . ?
Br1 B1 C11 C16 -0.7(6) . . . . ?
C1 B1 C11 C12 1.8(6) . . . . ?
Br1 B1 C11 C12 178.0(3) . . . . ?
C2 N1 C12 C13 176.2(4) . . . . ?
C31 N1 C12 C13 -3.1(5) . . . . ?
C2 N1 C12 C11 -4.1(6) . . . . ?
C31 N1 C12 C11 176.6(4) . . . . ?
C16 C11 C12 N1 178.5(4) . . . . ?
B1 C11 C12 N1 -0.3(6) . . . . ?
C16 C11 C12 C13 -1.9(6) . . . . ?
B1 C11 C12 C13 179.3(4) . . . . ?
N1 C12 C13 C14 -178.1(4) . . . . ?
C11 C12 C13 C14 2.3(6) . . . . ?
C12 C13 C14 N2 179.7(4) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C22 N2 C14 C13 -175.6(4) . . . . ?
C41 N2 C14 C13 4.4(5) . . . . ?
C22 N2 C14 C15 4.8(6) . . . . ?
C41 N2 C14 C15 -175.2(4) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
N2 C14 C15 C16 178.5(4) . . . . ?
C13 C14 C15 B2 178.2(4) . . . . ?
N2 C14 C15 B2 -2.2(6) . . . . ?
C21 B2 C15 C16 180.0(4) . . . . ?
Br2 B2 C15 C16 1.8(6) . . . . ?
C21 B2 C15 C14 0.8(6) . . . . ?
Br2 B2 C15 C14 -177.4(3) . . . . ?
C14 C15 C16 C11 1.4(6) . . . . ?
B2 C15 C16 C11 -177.8(4) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
B1 C11 C16 C15 178.7(4) . . . . ?
C15 B2 C21 C22 -1.7(6) . . . . ?
Br2 B2 C21 C22 176.5(3) . . . . ?
C15 B2 C21 C26 178.7(4) . . . . ?
Br2 B2 C21 C26 -3.1(6) . . . . ?
C14 N2 C22 C21 -5.8(6) . . . . ?
C41 N2 C22 C21 174.2(4) . . . . ?
C14 N2 C22 C23 175.2(4) . . . . ?
C41 N2 C22 C23 -4.8(6) . . . . ?
C26 C21 C22 N2 -176.3(4) . . . . ?
B2 C21 C22 N2 4.1(6) . . . . ?
C26 C21 C22 C23 2.7(6) . . . . ?
B2 C21 C22 C23 -177.0(4) . . . . ?
N2 C22 C23 C24 176.4(4) . . . . ?
C21 C22 C23 C24 -2.6(6) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C26 1.8(7) . . . . ?
C24 C25 C26 C21 -1.6(7) . . . . ?
C22 C21 C26 C25 -0.6(6) . . . . ?
B2 C21 C26 C25 179.1(4) . . . . ?
C12 N1 C31 C32 -91.4(4) . . . . ?
C2 N1 C31 C32 89.2(5) . . . . ?
C12 N1 C31 C36 87.5(5) . . . . ?
C2 N1 C31 C36 -91.8(5) . . . . ?
C36 C31 C32 C33 -1.3(6) . . . . ?
N1 C31 C32 C33 177.6(4) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C34 C35 C36 C31 1.0(7) . . . . ?
C32 C31 C36 C35 0.3(7) . . . . ?
N1 C31 C36 C35 -178.6(4) . . . . ?
C14 N2 C41 C46 -89.3(5) . . . . ?
C22 N2 C41 C46 90.7(5) . . . . ?
C14 N2 C41 C42 90.2(5) . . . . ?
C22 N2 C41 C42 -89.8(5) . . . . ?
C46 C41 C42 C43 2.2(6) . . . . ?
N2 C41 C42 C43 -177.3(4) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C42 C43 C44 C45 -0.6(7) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C42 C41 C46 C45 -2.6(7) . . . . ?
N2 C41 C46 C45 176.9(4) . . . . ?
C44 C45 C46 C41 1.4(7) . . . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_wa3376
_database_code_depnum_ccdc_archive 'CCDC 2338851'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3376              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
_vrf_PLAT911_wa3376              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H60 B3 N3, 4(C2 H3 N)'
_chemical_formula_sum            'C77 H72 B3 N7'
_chemical_formula_weight         1127.84

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

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

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

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

_cell_length_a                   23.3411(13)
_cell_length_b                   16.5921(5)
_cell_length_c                   18.8439(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.996(5)
_cell_angle_gamma                90
_cell_volume                     6667.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6371
_cell_measurement_theta_min      4.3280
_cell_measurement_theta_max      29.0040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_T_min  0.58460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            34526
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.806
_diffrn_reflns_theta_max         29.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8962
_reflns_number_gt                6279
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+3.2179P] 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         8962
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 B 0.65566(7) 1.09248(9) 0.51774(9) 0.0259(3) Uani 1 1 d . . . . .
B2 B 0.500000 0.56981(12) 0.250000 0.0242(4) Uani 1 2 d S T P . .
N1 N 0.57512(5) 0.99894(7) 0.38529(7) 0.0249(2) Uani 1 1 d . . . . .
N2 N 0.500000 0.74361(8) 0.250000 0.0227(3) Uani 1 2 d S T P . .
C11 C 0.54720(6) 1.04552(7) 0.42437(8) 0.0234(3) Uani 1 1 d . . . . .
C12 C 0.48167(6) 1.04335(8) 0.40064(8) 0.0279(3) Uani 1 1 d . . . . .
H12 H 0.456817 1.008700 0.359486 0.033 Uiso 1 1 calc R U . . .
C13 C 0.45363(7) 1.09115(9) 0.43678(9) 0.0311(3) Uani 1 1 d . . . . .
H13 H 0.409333 1.089704 0.419717 0.037 Uiso 1 1 calc R U . . .
C14 C 0.48897(7) 1.14186(9) 0.49816(9) 0.0325(3) Uani 1 1 d . . . . .
H14 H 0.469088 1.175705 0.522009 0.039 Uiso 1 1 calc R U . . .
C15 C 0.55292(7) 1.14178(8) 0.52326(9) 0.0296(3) Uani 1 1 d . . . . .
H15 H 0.577039 1.175068 0.566030 0.036 Uiso 1 1 calc R U . . .
C16 C 0.58447(6) 1.09432(8) 0.48825(8) 0.0247(3) Uani 1 1 d . . . . .
C21 C 0.63975(6) 0.99656(8) 0.40527(8) 0.0265(3) Uani 1 1 d . . . . .
C22 C 0.66385(7) 0.95321(10) 0.35906(10) 0.0365(4) Uani 1 1 d . . . . .
H22 H 0.635980 0.926485 0.313509 0.044 Uiso 1 1 calc R U . . .
C23 C 0.72733(8) 0.94944(11) 0.37954(11) 0.0437(4) Uani 1 1 d . . . . .
H23 H 0.742866 0.919418 0.348212 0.052 Uiso 1 1 calc R U . . .
C24 C 0.76941(8) 0.98881(11) 0.44541(11) 0.0432(4) Uani 1 1 d . . . . .
H24 H 0.813321 0.985514 0.459502 0.052 Uiso 1 1 calc R U . . .
C25 C 0.74596(7) 1.03244(10) 0.48943(10) 0.0358(3) Uani 1 1 d . . . . .
H25 H 0.774623 1.059576 0.534173 0.043 Uiso 1 1 calc R U . . .
C26 C 0.68134(6) 1.03888(8) 0.47139(8) 0.0273(3) Uani 1 1 d . . . . .
C31 C 0.70208(6) 1.14304(9) 0.58908(8) 0.0291(3) Uani 1 1 d . . . . .
C32 C 0.71217(7) 1.22546(9) 0.58039(10) 0.0342(3) Uani 1 1 d . . . . .
C33 C 0.75781(8) 1.26752(11) 0.64165(12) 0.0465(5) Uani 1 1 d . . . . .
H33 H 0.764625 1.322926 0.634968 0.056 Uiso 1 1 calc R U . . .
C34 C 0.79323(8) 1.23082(14) 0.71151(12) 0.0550(5) Uani 1 1 d . . . . .
C35 C 0.78235(8) 1.15022(14) 0.72064(10) 0.0511(5) Uani 1 1 d . . . . .
H35 H 0.805981 1.124406 0.768741 0.061 Uiso 1 1 calc R U . . .
C36 C 0.73745(7) 1.10611(11) 0.66072(9) 0.0385(4) Uani 1 1 d . . . . .
C37 C 0.67379(9) 1.26884(10) 0.50624(12) 0.0442(4) Uani 1 1 d . . . . .
H37A H 0.670719 1.235591 0.461853 0.066 Uiso 1 1 calc R U . . .
H37B H 0.693942 1.320230 0.504662 0.066 Uiso 1 1 calc R U . . .
H37C H 0.631679 1.279018 0.503820 0.066 Uiso 1 1 calc R U . . .
C38 C 0.84218(12) 1.2775(2) 0.77807(16) 0.0946(10) Uani 1 1 d . . . . .
H38A H 0.850265 1.329240 0.758755 0.142 Uiso 1 1 calc R U . . .
H38B H 0.881121 1.246242 0.799843 0.142 Uiso 1 1 calc R U . . .
H38C H 0.826701 1.287158 0.818497 0.142 Uiso 1 1 calc R U . . .
C39 C 0.72693(10) 1.01869(12) 0.67370(11) 0.0554(5) Uani 1 1 d . . . . .
H39A H 0.683820 1.011334 0.668805 0.083 Uiso 1 1 calc R U . . .
H39B H 0.756316 1.002457 0.725848 0.083 Uiso 1 1 calc R U . . .
H39C H 0.733814 0.985455 0.634890 0.083 Uiso 1 1 calc R U . . .
C41 C 0.500000 0.99701(10) 0.250000 0.0251(4) Uani 1 2 d S T P . .
H41 H 0.500001 1.054263 0.250000 0.030 Uiso 1 2 calc R U P . .
C42 C 0.53559(6) 0.95511(7) 0.31711(8) 0.0238(3) Uani 1 1 d . . . . .
C43 C 0.53509(6) 0.87122(8) 0.31818(8) 0.0235(3) Uani 1 1 d . . . . .
H43 H 0.558301 0.842461 0.364661 0.028 Uiso 1 1 calc R U . . .
C44 C 0.500000 0.83055(10) 0.250000 0.0224(4) Uani 1 2 d S T P . .
C51 C 0.45505(6) 0.70432(7) 0.26825(8) 0.0233(3) Uani 1 1 d . . . . .
C52 C 0.45298(6) 0.61887(7) 0.26938(8) 0.0247(3) Uani 1 1 d . . . . .
C53 C 0.40667(7) 0.58314(8) 0.28947(9) 0.0316(3) Uani 1 1 d . . . . .
H53 H 0.404659 0.526016 0.291067 0.038 Uiso 1 1 calc R U . . .
C54 C 0.36444(7) 0.62771(10) 0.30678(10) 0.0365(3) Uani 1 1 d . . . . .
H54 H 0.334026 0.601841 0.320415 0.044 Uiso 1 1 calc R U . . .
C55 C 0.36697(7) 0.71179(9) 0.30400(9) 0.0347(3) Uani 1 1 d . . . . .
H55 H 0.337556 0.743124 0.315128 0.042 Uiso 1 1 calc R U . . .
C56 C 0.41133(7) 0.74977(8) 0.28543(9) 0.0293(3) Uani 1 1 d . . . . .
H56 H 0.412534 0.806970 0.284172 0.035 Uiso 1 1 calc R U . . .
C61 C 0.500000 0.47457(11) 0.250000 0.0262(4) Uani 1 2 d S T P . .
C62 C 0.45898(8) 0.43153(9) 0.18597(10) 0.0397(4) Uani 1 1 d . . . . .
C63 C 0.45959(9) 0.34733(10) 0.18716(12) 0.0503(5) Uani 1 1 d . . . . .
H63 H 0.431221 0.318804 0.143205 0.060 Uiso 1 1 calc R U . . .
C64 C 0.500000 0.30460(13) 0.250000 0.0466(6) Uani 1 2 d S T P . .
C65 C 0.41407(12) 0.47575(13) 0.11580(13) 0.0790(9) Uani 1 1 d . . . . .
H65A H 0.380931 0.500379 0.127873 0.118 Uiso 1 1 calc R U . . .
H65B H 0.395356 0.437823 0.072593 0.118 Uiso 1 1 calc R U . . .
H65C H 0.436652 0.517874 0.101176 0.118 Uiso 1 1 calc R U . . .
C66 C 0.500000 0.21329(14) 0.250000 0.0724(10) Uani 1 2 d S T P . .
H66A H 0.464111 0.193605 0.259396 0.109 Uiso 0.5 1 calc R U P A -1
H66B H 0.538971 0.193605 0.291064 0.109 Uiso 0.5 1 calc R U P A -1
H66C H 0.496918 0.193605 0.199540 0.109 Uiso 0.5 1 calc R U P A -1
N1S N 0.62777(15) 0.7348(2) 0.45633(19) 0.1249(12) Uani 1 1 d . . . . .
C1S C 0.66286(14) 0.70792(16) 0.43519(16) 0.0781(7) Uani 1 1 d . . . . .
C2S C 0.70831(14) 0.67509(19) 0.40878(17) 0.0871(8) Uani 1 1 d . . . . .
H2SA H 0.686767 0.641336 0.362897 0.131 Uiso 1 1 calc R U . . .
H2SB H 0.738954 0.642439 0.450210 0.131 Uiso 1 1 calc R U . . .
H2SC H 0.729944 0.719281 0.395366 0.131 Uiso 1 1 calc R U . . .
N2S N 0.60133(12) 0.56393(17) 0.58857(15) 0.0949(8) Uani 1 1 d . . . . .
C3S C 0.55694(11) 0.59657(13) 0.54943(14) 0.0594(5) Uani 1 1 d . . . . .
C4S C 0.50070(12) 0.63720(15) 0.49943(18) 0.0816(8) Uani 1 1 d . . . . .
H4SA H 0.507451 0.662722 0.456558 0.122 Uiso 1 1 calc R U . . .
H4SB H 0.489858 0.678477 0.529081 0.122 Uiso 1 1 calc R U . . .
H4SC H 0.466378 0.598131 0.478503 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C16 1.523(2) . ?
B1 C26 1.529(2) . ?
B1 C31 1.581(2) . ?
B2 C52 1.5253(17) 2_655 ?
B2 C52 1.5253(17) . ?
B2 C61 1.580(3) . ?
N1 C11 1.3979(17) . ?
N1 C21 1.3990(18) . ?
N1 C42 1.4377(16) . ?
N2 C51 1.3920(15) . ?
N2 C51 1.3920(15) 2_655 ?
N2 C44 1.442(2) . ?
C11 C12 1.4087(19) . ?
C11 C16 1.4175(18) . ?
C12 C13 1.373(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.4117(19) . ?
C15 H15 0.9500 . ?
C21 C22 1.411(2) . ?
C21 C26 1.4157(19) . ?
C22 C23 1.372(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(2) . ?
C25 H25 0.9500 . ?
C31 C36 1.405(2) . ?
C31 C32 1.408(2) . ?
C32 C33 1.398(2) . ?
C32 C37 1.502(2) . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 C38 1.521(3) . ?
C35 C36 1.395(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.508(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.3850(15) 2_655 ?
C41 C42 1.3850(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.3921(17) . ?
C43 C44 1.3860(15) . ?
C43 H43 0.9500 . ?
C51 C56 1.4083(19) . ?
C51 C52 1.4192(17) . ?
C52 C53 1.413(2) . ?
C53 C54 1.373(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.3940(17) . ?
C61 C62 1.3940(17) 2_655 ?
C62 C63 1.397(2) . ?
C62 C65 1.503(3) . ?
C63 C64 1.373(2) . ?
C63 H63 0.9500 . ?
C64 C66 1.515(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N1S C1S 1.138(4) . ?
C1S C2S 1.449(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.136(3) . ?
C3S C4S 1.435(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
C16 B1 C26 115.22(12) . . ?
C16 B1 C31 124.64(13) . . ?
C26 B1 C31 120.12(12) . . ?
C52 B2 C52 115.50(16) 2_655 . ?
C52 B2 C61 122.25(8) 2_655 . ?
C52 B2 C61 122.25(8) . . ?
C11 N1 C21 123.82(11) . . ?
C11 N1 C42 118.90(11) . . ?
C21 N1 C42 117.13(11) . . ?
C51 N2 C51 124.15(14) . 2_655 ?
C51 N2 C44 117.93(7) . . ?
C51 N2 C44 117.92(7) 2_655 . ?
N1 C11 C12 119.81(12) . . ?
N1 C11 C16 120.44(12) . . ?
C12 C11 C16 119.75(12) . . ?
C13 C12 C11 120.20(13) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.25(13) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.63(13) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 122.76(13) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 117.32(12) . . ?
C15 C16 B1 122.66(12) . . ?
C11 C16 B1 120.00(12) . . ?
N1 C21 C22 120.36(12) . . ?
N1 C21 C26 120.08(12) . . ?
C22 C21 C26 119.56(13) . . ?
C23 C22 C21 120.37(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.25(15) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.43(15) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 123.07(14) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C21 117.28(13) . . ?
C25 C26 B1 122.42(13) . . ?
C21 C26 B1 120.22(12) . . ?
C36 C31 C32 118.32(13) . . ?
C36 C31 B1 121.16(13) . . ?
C32 C31 B1 120.36(13) . . ?
C33 C32 C31 119.74(16) . . ?
C33 C32 C37 119.67(15) . . ?
C31 C32 C37 120.59(13) . . ?
C34 C33 C32 121.83(18) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.42(15) . . ?
C33 C34 C38 121.3(2) . . ?
C35 C34 C38 120.2(2) . . ?
C34 C35 C36 121.41(18) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 120.24(17) . . ?
C35 C36 C39 119.45(16) . . ?
C31 C36 C39 120.31(14) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C42 119.74(16) 2_655 . ?
C42 C41 H41 120.1 2_655 . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.64(12) . . ?
C41 C42 N1 119.38(11) . . ?
C43 C42 N1 119.94(11) . . ?
C44 C43 C42 118.60(12) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C43 121.72(16) 2_655 . ?
C43 C44 N2 119.14(8) 2_655 . ?
C43 C44 N2 119.14(8) . . ?
N2 C51 C56 119.70(12) . . ?
N2 C51 C52 120.35(12) . . ?
C56 C51 C52 119.95(12) . . ?
C53 C52 C51 117.24(12) . . ?
C53 C52 B2 122.93(12) . . ?
C51 C52 B2 119.83(12) . . ?
C54 C53 C52 122.61(13) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C53 C54 C55 118.89(14) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 120.99(14) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 120.31(13) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C62 C61 C62 118.37(18) . 2_655 ?
C62 C61 B2 120.82(9) . . ?
C62 C61 B2 120.81(9) 2_655 . ?
C61 C62 C63 119.96(15) . . ?
C61 C62 C65 119.96(14) . . ?
C63 C62 C65 120.09(15) . . ?
C64 C63 C62 121.94(16) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C63 117.84(19) . 2_655 ?
C63 C64 C66 121.08(10) . . ?
C63 C64 C66 121.08(10) 2_655 . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1S C1S C2S 178.9(4) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.4(3) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
C21 N1 C11 C12 -179.25(13) . . . . ?
C42 N1 C11 C12 5.44(18) . . . . ?
C21 N1 C11 C16 0.11(19) . . . . ?
C42 N1 C11 C16 -175.20(12) . . . . ?
N1 C11 C12 C13 -177.56(13) . . . . ?
C16 C11 C12 C13 3.1(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C15 -1.5(2) . . . . ?
C13 C14 C15 C16 1.9(2) . . . . ?
C14 C15 C16 C11 0.2(2) . . . . ?
C14 C15 C16 B1 -178.17(14) . . . . ?
N1 C11 C16 C15 177.93(12) . . . . ?
C12 C11 C16 C15 -2.70(19) . . . . ?
N1 C11 C16 B1 -3.61(19) . . . . ?
C12 C11 C16 B1 175.76(13) . . . . ?
C26 B1 C16 C15 -178.77(13) . . . . ?
C31 B1 C16 C15 -0.7(2) . . . . ?
C26 B1 C16 C11 2.85(19) . . . . ?
C31 B1 C16 C11 -179.04(13) . . . . ?
C11 N1 C21 C22 -174.77(13) . . . . ?
C42 N1 C21 C22 0.62(19) . . . . ?
C11 N1 C21 C26 4.1(2) . . . . ?
C42 N1 C21 C26 179.53(12) . . . . ?
N1 C21 C22 C23 -178.62(15) . . . . ?
C26 C21 C22 C23 2.5(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C21 1.2(2) . . . . ?
C24 C25 C26 B1 -175.61(16) . . . . ?
N1 C21 C26 C25 178.49(13) . . . . ?
C22 C21 C26 C25 -2.6(2) . . . . ?
N1 C21 C26 B1 -4.6(2) . . . . ?
C22 C21 C26 B1 174.30(14) . . . . ?
C16 B1 C26 C25 177.94(14) . . . . ?
C31 B1 C26 C25 -0.3(2) . . . . ?
C16 B1 C26 C21 1.22(19) . . . . ?
C31 B1 C26 C21 -176.98(13) . . . . ?
C16 B1 C31 C36 105.91(17) . . . . ?
C26 B1 C31 C36 -76.07(19) . . . . ?
C16 B1 C31 C32 -78.63(19) . . . . ?
C26 B1 C31 C32 99.39(17) . . . . ?
C36 C31 C32 C33 1.8(2) . . . . ?
B1 C31 C32 C33 -173.75(14) . . . . ?
C36 C31 C32 C37 -177.43(15) . . . . ?
B1 C31 C32 C37 7.0(2) . . . . ?
C31 C32 C33 C34 -0.8(2) . . . . ?
C37 C32 C33 C34 178.47(16) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C32 C33 C34 C38 -179.22(18) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C38 C34 C35 C36 179.58(19) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C34 C35 C36 C39 -179.47(18) . . . . ?
C32 C31 C36 C35 -1.5(2) . . . . ?
B1 C31 C36 C35 174.04(15) . . . . ?
C32 C31 C36 C39 178.08(16) . . . . ?
B1 C31 C36 C39 -6.4(2) . . . . ?
C42 C41 C42 C43 -1.15(9) 2_655 . . . ?
C42 C41 C42 N1 176.54(14) 2_655 . . . ?
C11 N1 C42 C41 69.38(16) . . . . ?
C21 N1 C42 C41 -106.24(13) . . . . ?
C11 N1 C42 C43 -112.91(14) . . . . ?
C21 N1 C42 C43 71.46(17) . . . . ?
C41 C42 C43 C44 2.27(19) . . . . ?
N1 C42 C43 C44 -175.41(11) . . . . ?
C42 C43 C44 C43 -1.12(9) . . . 2_655 ?
C42 C43 C44 N2 178.88(9) . . . . ?
C51 N2 C44 C43 -90.62(9) . . . 2_655 ?
C51 N2 C44 C43 89.38(9) 2_655 . . 2_655 ?
C51 N2 C44 C43 89.38(9) . . . . ?
C51 N2 C44 C43 -90.62(9) 2_655 . . . ?
C51 N2 C51 C56 -179.61(14) 2_655 . . . ?
C44 N2 C51 C56 0.39(14) . . . . ?
C51 N2 C51 C52 0.20(9) 2_655 . . . ?
C44 N2 C51 C52 -179.80(9) . . . . ?
N2 C51 C52 C53 179.12(11) . . . . ?
C56 C51 C52 C53 -1.07(19) . . . . ?
N2 C51 C52 B2 -0.38(17) . . . . ?
C56 C51 C52 B2 179.43(11) . . . . ?
C52 B2 C52 C53 -179.29(15) 2_655 . . . ?
C61 B2 C52 C53 0.71(15) . . . . ?
C52 B2 C52 C51 0.19(8) 2_655 . . . ?
C61 B2 C52 C51 -179.81(8) . . . . ?
C51 C52 C53 C54 0.6(2) . . . . ?
B2 C52 C53 C54 -179.94(13) . . . . ?
C52 C53 C54 C55 0.4(2) . . . . ?
C53 C54 C55 C56 -0.9(2) . . . . ?
C54 C55 C56 C51 0.4(2) . . . . ?
N2 C51 C56 C55 -179.60(12) . . . . ?
C52 C51 C56 C55 0.6(2) . . . . ?
C52 B2 C61 C62 -97.96(11) 2_655 . . . ?
C52 B2 C61 C62 82.04(11) . . . . ?
C52 B2 C61 C62 82.03(11) 2_655 . . 2_655 ?
C52 B2 C61 C62 -97.97(11) . . . 2_655 ?
C62 C61 C62 C63 0.15(14) 2_655 . . . ?
B2 C61 C62 C63 -179.85(14) . . . . ?
C62 C61 C62 C65 -179.9(2) 2_655 . . . ?
B2 C61 C62 C65 0.0(2) . . . . ?
C61 C62 C63 C64 -0.3(3) . . . . ?
C65 C62 C63 C64 179.8(2) . . . . ?
C62 C63 C64 C63 0.16(14) . . . 2_655 ?
C62 C63 C64 C66 -179.84(14) . . . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_wa3431
_database_code_depnum_ccdc_archive 'CCDC 2338848'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3431              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
_vrf_PLAT911_wa3431              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        112 Report
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C42 H27 B2 N3), 0.25(C7 H8)'
_chemical_formula_sum            'C43.75 H29 B2 N3'
_chemical_formula_weight         618.32

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4369(8)
_cell_length_b                   15.3305(9)
_cell_length_c                   16.2651(10)
_cell_angle_alpha                93.335(5)
_cell_angle_beta                 104.594(5)
_cell_angle_gamma                95.069(5)
_cell_volume                     3218.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4689
_cell_measurement_theta_min      2.6520
_cell_measurement_theta_max      26.9740

_exptl_crystal_description       'rhombic prism'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_T_min  0.97376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            26853
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.505
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13478
_reflns_number_gt                9200
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²] 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         13478
_refine_ls_number_parameters     899
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.020
_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
N1A N 0.17447(11) -0.17068(10) 0.15781(10) 0.0233(3) Uani 1 1 d . . . . .
N2A N 0.15369(12) 0.01494(10) -0.07562(10) 0.0249(3) Uani 1 1 d . . . . .
N3A N 0.45000(12) 0.05911(10) 0.16789(10) 0.0269(4) Uani 1 1 d . . . . .
C11A C 0.19756(14) -0.16937(12) 0.24855(12) 0.0240(4) Uani 1 1 d . . . . .
C12A C 0.29296(14) -0.12807(12) 0.29979(12) 0.0250(4) Uani 1 1 d . . . . .
C13A C 0.30984(17) -0.13054(14) 0.38877(13) 0.0345(5) Uani 1 1 d . . . . .
H13A H 0.373248 -0.103307 0.424956 0.041 Uiso 1 1 calc R U . . .
C14A C 0.23759(19) -0.17107(15) 0.42516(15) 0.0424(5) Uani 1 1 d . . . . .
H14A H 0.252696 -0.174341 0.485119 0.051 Uiso 1 1 calc R U . . .
C15A C 0.14277(18) -0.20693(14) 0.37320(14) 0.0369(5) Uani 1 1 d . . . . .
H15A H 0.091548 -0.232682 0.397999 0.044 Uiso 1 1 calc R U . . .
C16A C 0.12214(16) -0.20564(12) 0.28646(13) 0.0296(4) Uani 1 1 d . . . . .
H16A H 0.056318 -0.229448 0.251675 0.036 Uiso 1 1 calc R U . . .
C21A C 0.10298(13) -0.23923(12) 0.10597(12) 0.0233(4) Uani 1 1 d . . . . .
C22A C 0.04419(14) -0.22404(12) 0.02426(12) 0.0244(4) Uani 1 1 d . . . . .
C23A C -0.02225(14) -0.29623(12) -0.02410(13) 0.0287(4) Uani 1 1 d . . . . .
H23A H -0.061118 -0.288372 -0.080162 0.034 Uiso 1 1 calc R U . . .
C24A C -0.03261(15) -0.37682(13) 0.00681(14) 0.0316(5) Uani 1 1 d . . . . .
H24A H -0.080225 -0.423009 -0.026294 0.038 Uiso 1 1 calc R U . . .
C25A C 0.02738(15) -0.39017(13) 0.08716(13) 0.0310(5) Uani 1 1 d . . . . .
H25A H 0.020967 -0.446041 0.108820 0.037 Uiso 1 1 calc R U . . .
C26A C 0.09608(15) -0.32335(12) 0.13582(13) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.138859 -0.334059 0.189599 0.033 Uiso 1 1 calc R U . . .
C31A C 0.21835(13) -0.10282(11) 0.11918(12) 0.0224(4) Uani 1 1 d . . . . .
C32A C 0.16524(14) -0.08297(11) 0.03728(12) 0.0233(4) Uani 1 1 d . . . . .
C33A C 0.20802(14) -0.01047(12) 0.00236(12) 0.0235(4) Uani 1 1 d . . . . .
C34A C 0.30360(14) 0.03607(12) 0.04514(12) 0.0257(4) Uani 1 1 d . . . . .
H34A H 0.332662 0.082989 0.019989 0.031 Uiso 1 1 calc R U . . .
C35A C 0.35544(14) 0.01245(12) 0.12523(12) 0.0249(4) Uani 1 1 d . . . . .
C36A C 0.31321(13) -0.05561(12) 0.16583(12) 0.0231(4) Uani 1 1 d . . . . .
C41A C 0.00325(14) -0.09384(12) -0.08889(12) 0.0250(4) Uani 1 1 d . . . . .
C42A C 0.05242(14) -0.02106(12) -0.11885(12) 0.0240(4) Uani 1 1 d . . . . .
C43A C 0.00063(15) 0.01523(13) -0.19342(13) 0.0294(4) Uani 1 1 d . . . . .
H43A H 0.034295 0.062939 -0.214286 0.035 Uiso 1 1 calc R U . . .
C44A C -0.09888(16) -0.01837(13) -0.23620(14) 0.0334(5) Uani 1 1 d . . . . .
H44A H -0.132667 0.006022 -0.286866 0.040 Uiso 1 1 calc R U . . .
C45A C -0.15035(15) -0.08713(13) -0.20647(13) 0.0326(5) Uani 1 1 d . . . . .
H45A H -0.219311 -0.109075 -0.235765 0.039 Uiso 1 1 calc R U . . .
C46A C -0.09995(15) -0.12320(13) -0.13375(13) 0.0303(4) Uani 1 1 d . . . . .
H46A H -0.135959 -0.169554 -0.112988 0.036 Uiso 1 1 calc R U . . .
C51A C 0.47407(14) -0.02662(13) 0.29357(12) 0.0280(4) Uani 1 1 d . . . . .
C52A C 0.51064(14) 0.03866(13) 0.24707(12) 0.0273(4) Uani 1 1 d . . . . .
C53A C 0.61045(15) 0.08410(14) 0.27958(13) 0.0328(5) Uani 1 1 d . . . . .
H53A H 0.634150 0.128884 0.248924 0.039 Uiso 1 1 calc R U . . .
C54A C 0.67310(16) 0.06416(16) 0.35470(14) 0.0397(5) Uani 1 1 d . . . . .
H54A H 0.740090 0.095116 0.375555 0.048 Uiso 1 1 calc R U . . .
C55A C 0.64016(17) -0.00100(16) 0.40126(15) 0.0411(5) Uani 1 1 d . . . . .
H55A H 0.684141 -0.014777 0.453368 0.049 Uiso 1 1 calc R U . . .
C56A C 0.54269(16) -0.04497(15) 0.37026(14) 0.0358(5) Uani 1 1 d . . . . .
H56A H 0.520651 -0.089623 0.401869 0.043 Uiso 1 1 calc R U . . .
C61A C 0.20210(14) 0.08586(12) -0.11172(12) 0.0261(4) Uani 1 1 d . . . . .
C62A C 0.18556(16) 0.17171(13) -0.09284(14) 0.0341(5) Uani 1 1 d . . . . .
H62A H 0.140734 0.183996 -0.057857 0.041 Uiso 1 1 calc R U . . .
C63A C 0.23485(19) 0.23968(14) -0.12534(16) 0.0446(6) Uani 1 1 d . . . . .
H63A H 0.222998 0.298656 -0.113171 0.053 Uiso 1 1 calc R U . . .
C64A C 0.3009(2) 0.22212(17) -0.17517(17) 0.0503(6) Uani 1 1 d . . . . .
H64A H 0.335495 0.268997 -0.196421 0.060 Uiso 1 1 calc R U . . .
C65A C 0.3168(2) 0.13661(17) -0.19417(16) 0.0490(6) Uani 1 1 d . . . . .
H65A H 0.361797 0.124526 -0.229103 0.059 Uiso 1 1 calc R U . . .
C66A C 0.26747(17) 0.06810(14) -0.16246(14) 0.0365(5) Uani 1 1 d . . . . .
H66A H 0.278543 0.009128 -0.175583 0.044 Uiso 1 1 calc R U . . .
C71A C 0.48594(15) 0.13363(13) 0.12916(13) 0.0294(4) Uani 1 1 d . . . . .
C72A C 0.46298(17) 0.21682(14) 0.15231(15) 0.0398(5) Uani 1 1 d . . . . .
H72A H 0.424719 0.224094 0.193567 0.048 Uiso 1 1 calc R U . . .
C73A C 0.4960(2) 0.28872(16) 0.11512(18) 0.0509(6) Uani 1 1 d . . . . .
H73A H 0.481696 0.345692 0.131891 0.061 Uiso 1 1 calc R U . . .
C74A C 0.5494(2) 0.27853(17) 0.05400(17) 0.0530(7) Uani 1 1 d . . . . .
H74A H 0.570852 0.328157 0.027903 0.064 Uiso 1 1 calc R U . . .
C75A C 0.57187(19) 0.19582(18) 0.03061(15) 0.0502(6) Uani 1 1 d . . . . .
H75A H 0.608468 0.188749 -0.011850 0.060 Uiso 1 1 calc R U . . .
C76A C 0.54134(16) 0.12329(15) 0.06868(14) 0.0369(5) Uani 1 1 d . . . . .
H76A H 0.558272 0.066766 0.053429 0.044 Uiso 1 1 calc R U . . .
B1A B 0.06502(16) -0.13443(14) -0.01028(14) 0.0243(4) Uani 1 1 d . . . . .
B2A B 0.36417(16) -0.07310(14) 0.25597(14) 0.0249(5) Uani 1 1 d . . . . .
N1B N 0.77793(11) 0.40130(10) 0.27587(10) 0.0238(3) Uani 1 1 d . . . . .
N2B N 0.58371(12) 0.61376(10) 0.38107(10) 0.0257(4) Uani 1 1 d . . . . .
N3B N 0.84848(12) 0.48176(10) 0.57856(10) 0.0269(4) Uani 1 1 d . . . . .
C11B C 0.82456(14) 0.32133(12) 0.28907(13) 0.0266(4) Uani 1 1 d . . . . .
C12B C 0.88824(14) 0.30717(12) 0.36951(13) 0.0266(4) Uani 1 1 d . . . . .
C13B C 0.93031(15) 0.22568(13) 0.37663(15) 0.0340(5) Uani 1 1 d . . . . .
H13B H 0.972594 0.213628 0.430142 0.041 Uiso 1 1 calc R U . . .
C14B C 0.91208(16) 0.16327(13) 0.30872(16) 0.0385(5) Uani 1 1 d . . . . .
H14B H 0.944007 0.110314 0.314919 0.046 Uiso 1 1 calc R U . . .
C15B C 0.84668(16) 0.17824(13) 0.23105(15) 0.0362(5) Uani 1 1 d . . . . .
H15B H 0.833064 0.134918 0.184295 0.043 Uiso 1 1 calc R U . . .
C16B C 0.80143(14) 0.25554(13) 0.22142(14) 0.0298(4) Uani 1 1 d . . . . .
H16B H 0.754497 0.264279 0.168879 0.036 Uiso 1 1 calc R U . . .
C21B C 0.75768(14) 0.43437(12) 0.19381(12) 0.0241(4) Uani 1 1 d . . . . .
C22B C 0.67970(14) 0.49063(12) 0.16897(12) 0.0235(4) Uani 1 1 d . . . . .
C23B C 0.66868(15) 0.52400(13) 0.08807(12) 0.0279(4) Uani 1 1 d . . . . .
H23B H 0.617336 0.562573 0.069949 0.033 Uiso 1 1 calc R U . . .
C24B C 0.72914(15) 0.50288(13) 0.03485(13) 0.0314(4) Uani 1 1 d . . . . .
H24B H 0.718456 0.525341 -0.019557 0.038 Uiso 1 1 calc R U . . .
C25B C 0.80633(15) 0.44812(13) 0.06155(13) 0.0312(5) Uani 1 1 d . . . . .
H25B H 0.848720 0.433440 0.025157 0.037 Uiso 1 1 calc R U . . .
C26B C 0.82181(14) 0.41513(13) 0.13996(13) 0.0285(4) Uani 1 1 d . . . . .
H26B H 0.875988 0.379160 0.158053 0.034 Uiso 1 1 calc R U . . .
C31B C 0.75593(14) 0.44905(12) 0.34432(12) 0.0229(4) Uani 1 1 d . . . . .
C32B C 0.67950(13) 0.50808(11) 0.32613(12) 0.0223(4) Uani 1 1 d . . . . .
C33B C 0.65877(13) 0.55468(12) 0.39705(12) 0.0236(4) Uani 1 1 d . . . . .
C34B C 0.71279(14) 0.54527(12) 0.48059(12) 0.0249(4) Uani 1 1 d . . . . .
H34B H 0.697032 0.576857 0.526882 0.030 Uiso 1 1 calc R U . . .
C35B C 0.79074(14) 0.48863(12) 0.49564(12) 0.0247(4) Uani 1 1 d . . . . .
C36B C 0.81227(14) 0.43719(12) 0.42781(12) 0.0234(4) Uani 1 1 d . . . . .
C41B C 0.53521(14) 0.57973(12) 0.22544(12) 0.0244(4) Uani 1 1 d . . . . .
C42B C 0.52232(14) 0.62598(12) 0.29980(12) 0.0244(4) Uani 1 1 d . . . . .
C43B C 0.44733(15) 0.68581(13) 0.29151(13) 0.0304(4) Uani 1 1 d . . . . .
H43B H 0.441004 0.719572 0.340444 0.036 Uiso 1 1 calc R U . . .
C44B C 0.38315(16) 0.69551(14) 0.21270(14) 0.0350(5) Uani 1 1 d . . . . .
H44B H 0.333748 0.736850 0.207997 0.042 Uiso 1 1 calc R U . . .
C45B C 0.38891(15) 0.64641(14) 0.14010(13) 0.0328(5) Uani 1 1 d . . . . .
H45B H 0.341663 0.651245 0.086621 0.039 Uiso 1 1 calc R U . . .
C46B C 0.46499(14) 0.59032(13) 0.14740(13) 0.0276(4) Uani 1 1 d . . . . .
H46B H 0.470113 0.557457 0.097557 0.033 Uiso 1 1 calc R U . . .
C51B C 0.96521(14) 0.38368(12) 0.53598(13) 0.0274(4) Uani 1 1 d . . . . .
C52B C 0.93523(14) 0.43396(12) 0.59963(13) 0.0265(4) Uani 1 1 d . . . . .
C53B C 0.99128(16) 0.43666(13) 0.68578(14) 0.0327(5) Uani 1 1 d . . . . .
H53B H 0.969713 0.469652 0.728227 0.039 Uiso 1 1 calc R U . . .
C54B C 1.07702(16) 0.39180(14) 0.70873(15) 0.0359(5) Uani 1 1 d . . . . .
H54B H 1.112977 0.392640 0.767148 0.043 Uiso 1 1 calc R U . . .
C55B C 1.11178(16) 0.34500(14) 0.64694(15) 0.0370(5) Uani 1 1 d . . . . .
H55B H 1.172354 0.315714 0.662697 0.044 Uiso 1 1 calc R U . . .
C56B C 1.05673(15) 0.34204(13) 0.56282(14) 0.0309(4) Uani 1 1 d . . . . .
H56B H 1.081125 0.310761 0.520990 0.037 Uiso 1 1 calc R U . . .
C61B C 0.56543(15) 0.66340(13) 0.45352(12) 0.0279(4) Uani 1 1 d . . . . .
C62B C 0.48983(17) 0.62945(16) 0.49149(15) 0.0411(5) Uani 1 1 d . . . . .
H62B H 0.452817 0.573340 0.471673 0.049 Uiso 1 1 calc R U . . .
C63B C 0.4693(2) 0.6784(2) 0.55830(17) 0.0589(8) Uani 1 1 d . . . . .
H63B H 0.418320 0.655626 0.584848 0.071 Uiso 1 1 calc R U . . .
C64B C 0.5226(2) 0.7599(2) 0.58647(16) 0.0639(9) Uani 1 1 d . . . . .
H64B H 0.507168 0.793655 0.631631 0.077 Uiso 1 1 calc R U . . .
C65B C 0.5983(2) 0.79283(17) 0.54955(17) 0.0604(8) Uani 1 1 d . . . . .
H65B H 0.635794 0.848606 0.570087 0.072 Uiso 1 1 calc R U . . .
C66B C 0.61973(19) 0.74419(14) 0.48196(15) 0.0418(5) Uani 1 1 d . . . . .
H66B H 0.671350 0.766765 0.455946 0.050 Uiso 1 1 calc R U . . .
C71B C 0.82036(14) 0.53001(13) 0.64691(12) 0.0268(4) Uani 1 1 d . . . . .
C72B C 0.75111(17) 0.48960(16) 0.68645(14) 0.0386(5) Uani 1 1 d . . . . .
H72B H 0.723586 0.430106 0.669998 0.046 Uiso 1 1 calc R U . . .
C73B C 0.72236(19) 0.53663(19) 0.75012(15) 0.0523(7) Uani 1 1 d . . . . .
H73B H 0.674822 0.509287 0.777629 0.063 Uiso 1 1 calc R U . . .
C74B C 0.7621(2) 0.62275(19) 0.77401(15) 0.0532(7) Uani 1 1 d . . . . .
H74B H 0.741462 0.654827 0.817564 0.064 Uiso 1 1 calc R U . . .
C75B C 0.83237(19) 0.66301(16) 0.73443(15) 0.0470(6) Uani 1 1 d . . . . .
H75B H 0.860206 0.722394 0.751182 0.056 Uiso 1 1 calc R U . . .
C76B C 0.86153(16) 0.61633(14) 0.67075(14) 0.0352(5) Uani 1 1 d . . . . .
H76B H 0.909559 0.643350 0.643507 0.042 Uiso 1 1 calc R U . . .
B1B B 0.62589(16) 0.52299(13) 0.23646(14) 0.0233(4) Uani 1 1 d . . . . .
B2B B 0.89485(16) 0.37546(14) 0.44488(15) 0.0259(5) Uani 1 1 d . . . . .
C1S C 0.9617(4) 0.9690(3) 0.4728(3) 0.0694(18) Uani 0.5 1 d G U P A -1
C6S C 0.9616(4) 1.0107(4) 0.5510(3) 0.067(3) Uani 0.5 1 d DG U P A -1
H6S H 0.909279 0.993007 0.578282 0.081 Uiso 0.5 1 calc R U P A -1
C5S C 1.0380(5) 1.0784(4) 0.5892(3) 0.105(3) Uani 0.5 1 d G U P A -1
H5S H 1.037920 1.106928 0.642625 0.127 Uiso 0.5 1 calc R U P A -1
C4S C 1.1145(5) 1.1043(4) 0.5493(4) 0.086(4) Uani 0.5 1 d G U P A -1
H4S H 1.166772 1.150581 0.575398 0.104 Uiso 0.5 1 calc R U P A -1
C3S C 1.1147(4) 1.0626(4) 0.4711(4) 0.092(3) Uani 0.5 1 d G U P A -1
H3S H 1.166984 1.080311 0.443827 0.110 Uiso 0.5 1 calc R U P A -1
C2S C 1.0383(5) 0.9949(4) 0.4329(3) 0.136(6) Uani 0.5 1 d DG U P A -1
H2S H 1.038344 0.966389 0.379483 0.163 Uiso 0.5 1 calc R U P A -1
C7S C 0.8842(10) 0.9023(9) 0.4318(9) 0.125(6) Uani 0.5 1 d D U P A -1
H7SA H 0.845740 0.881947 0.472172 0.187 Uiso 0.5 1 calc R U P A -1
H7SB H 0.915634 0.853191 0.410957 0.187 Uiso 0.5 1 calc R U P A -1
H7SC H 0.836814 0.925126 0.383702 0.187 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C31A 1.407(2) . ?
N1A C11A 1.428(2) . ?
N1A C21A 1.431(2) . ?
N2A C33A 1.391(2) . ?
N2A C42A 1.411(2) . ?
N2A C61A 1.446(2) . ?
N3A C35A 1.395(2) . ?
N3A C52A 1.409(3) . ?
N3A C71A 1.440(2) . ?
C11A C16A 1.404(3) . ?
C11A C12A 1.413(3) . ?
C12A C13A 1.411(3) . ?
C12A B2A 1.551(3) . ?
C13A C14A 1.380(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.369(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.408(3) . ?
C21A C22A 1.408(3) . ?
C22A C23A 1.418(3) . ?
C22A B1A 1.543(3) . ?
C23A C24A 1.370(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.389(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.378(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.408(3) . ?
C31A C36A 1.418(3) . ?
C32A C33A 1.419(3) . ?
C32A B1A 1.500(3) . ?
C33A C34A 1.405(3) . ?
C34A C35A 1.398(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.418(3) . ?
C36A B2A 1.504(3) . ?
C41A C46A 1.414(3) . ?
C41A C42A 1.419(3) . ?
C41A B1A 1.536(3) . ?
C42A C43A 1.409(3) . ?
C43A C44A 1.380(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.386(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.379(3) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.412(3) . ?
C51A C52A 1.415(3) . ?
C51A B2A 1.540(3) . ?
C52A C53A 1.414(3) . ?
C53A C54A 1.366(3) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.395(3) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.377(3) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C61A C66A 1.381(3) . ?
C61A C62A 1.384(3) . ?
C62A C63A 1.386(3) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.377(3) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.377(3) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.386(3) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C71A C76A 1.385(3) . ?
C71A C72A 1.391(3) . ?
C72A C73A 1.380(3) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.374(4) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.383(4) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.384(3) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
N1B C31B 1.404(2) . ?
N1B C21B 1.426(2) . ?
N1B C11B 1.428(2) . ?
N2B C33B 1.401(2) . ?
N2B C42B 1.403(2) . ?
N2B C61B 1.450(2) . ?
N3B C35B 1.391(2) . ?
N3B C52B 1.411(2) . ?
N3B C71B 1.446(2) . ?
C11B C16B 1.403(3) . ?
C11B C12B 1.412(3) . ?
C12B C13B 1.415(3) . ?
C12B B2B 1.545(3) . ?
C13B C14B 1.377(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.390(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.378(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.411(3) . ?
C21B C26B 1.411(2) . ?
C22B C23B 1.417(3) . ?
C22B B1B 1.541(3) . ?
C23B C24B 1.372(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.392(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.373(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.409(3) . ?
C31B C32B 1.415(2) . ?
C32B C33B 1.421(2) . ?
C32B B1B 1.496(3) . ?
C33B C34B 1.392(3) . ?
C34B C35B 1.402(2) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.422(2) . ?
C36B B2B 1.505(3) . ?
C41B C46B 1.405(3) . ?
C41B C42B 1.422(2) . ?
C41B B1B 1.539(3) . ?
C42B C43B 1.408(2) . ?
C43B C44B 1.377(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.386(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.380(3) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C52B 1.414(3) . ?
C51B C56B 1.418(3) . ?
C51B B2B 1.535(3) . ?
C52B C53B 1.410(3) . ?
C53B C54B 1.376(3) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.398(3) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.378(3) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61B C66B 1.372(3) . ?
C61B C62B 1.394(3) . ?
C62B C63B 1.382(3) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.376(4) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.379(4) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.396(3) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C71B C72B 1.382(3) . ?
C71B C76B 1.382(3) . ?
C72B C73B 1.380(3) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.375(4) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.392(4) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.381(3) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S C7S 1.399(11) . ?
C6S C5S 1.3900 . ?
C6S H6S 0.9500 . ?
C5S C4S 1.3900 . ?
C5S H5S 0.9500 . ?
C4S C3S 1.3900 . ?
C4S H4S 0.9500 . ?
C3S C2S 1.3900 . ?
C3S H3S 0.9500 . ?
C2S H2S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
C31A N1A C11A 120.23(15) . . ?
C31A N1A C21A 119.82(16) . . ?
C11A N1A C21A 119.90(16) . . ?
C33A N2A C42A 123.83(16) . . ?
C33A N2A C61A 117.68(15) . . ?
C42A N2A C61A 118.40(16) . . ?
C35A N3A C52A 123.79(16) . . ?
C35A N3A C71A 117.65(16) . . ?
C52A N3A C71A 118.54(16) . . ?
C16A C11A C12A 120.26(17) . . ?
C16A C11A N1A 119.17(17) . . ?
C12A C11A N1A 120.49(17) . . ?
C13A C12A C11A 116.78(18) . . ?
C13A C12A B2A 124.56(19) . . ?
C11A C12A B2A 118.10(17) . . ?
C14A C13A C12A 122.4(2) . . ?
C14A C13A H13A 118.8 . . ?
C12A C13A H13A 118.8 . . ?
C13A C14A C15A 119.2(2) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C16A C15A C14A 120.7(2) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C15A C16A C11A 120.5(2) . . ?
C15A C16A H16A 119.8 . . ?
C11A C16A H16A 119.8 . . ?
C26A C21A C22A 120.32(17) . . ?
C26A C21A N1A 119.14(17) . . ?
C22A C21A N1A 120.46(17) . . ?
C21A C22A C23A 116.91(18) . . ?
C21A C22A B1A 118.32(17) . . ?
C23A C22A B1A 124.40(18) . . ?
C24A C23A C22A 122.6(2) . . ?
C24A C23A H23A 118.7 . . ?
C22A C23A H23A 118.7 . . ?
C23A C24A C25A 119.16(19) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A H24A 120.4 . . ?
C26A C25A C24A 120.78(19) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C25A C26A C21A 120.10(19) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
N1A C31A C32A 118.96(16) . . ?
N1A C31A C36A 118.21(17) . . ?
C32A C31A C36A 122.81(17) . . ?
C31A C32A C33A 117.62(17) . . ?
C31A C32A B1A 121.35(17) . . ?
C33A C32A B1A 120.99(17) . . ?
N2A C33A C34A 119.61(17) . . ?
N2A C33A C32A 119.09(17) . . ?
C34A C33A C32A 121.30(18) . . ?
C35A C34A C33A 119.16(18) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
N3A C35A C34A 119.09(17) . . ?
N3A C35A C36A 118.83(17) . . ?
C34A C35A C36A 122.04(17) . . ?
C31A C36A C35A 116.88(17) . . ?
C31A C36A B2A 121.87(17) . . ?
C35A C36A B2A 121.17(17) . . ?
C46A C41A C42A 117.10(18) . . ?
C46A C41A B1A 124.82(18) . . ?
C42A C41A B1A 118.07(17) . . ?
C43A C42A N2A 119.20(17) . . ?
C43A C42A C41A 119.97(18) . . ?
N2A C42A C41A 120.82(17) . . ?
C44A C43A C42A 120.16(19) . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C43A C44A C45A 121.1(2) . . ?
C43A C44A H44A 119.4 . . ?
C45A C44A H44A 119.4 . . ?
C46A C45A C44A 119.01(19) . . ?
C46A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
C45A C46A C41A 122.5(2) . . ?
C45A C46A H46A 118.7 . . ?
C41A C46A H46A 118.7 . . ?
C56A C51A C52A 116.93(18) . . ?
C56A C51A B2A 125.27(19) . . ?
C52A C51A B2A 117.79(18) . . ?
N3A C52A C53A 118.69(18) . . ?
N3A C52A C51A 121.40(17) . . ?
C53A C52A C51A 119.90(19) . . ?
C54A C53A C52A 120.5(2) . . ?
C54A C53A H53A 119.7 . . ?
C52A C53A H53A 119.7 . . ?
C53A C54A C55A 121.0(2) . . ?
C53A C54A H54A 119.5 . . ?
C55A C54A H54A 119.5 . . ?
C56A C55A C54A 118.7(2) . . ?
C56A C55A H55A 120.6 . . ?
C54A C55A H55A 120.6 . . ?
C55A C56A C51A 122.9(2) . . ?
C55A C56A H56A 118.6 . . ?
C51A C56A H56A 118.6 . . ?
C66A C61A C62A 120.16(19) . . ?
C66A C61A N2A 120.01(17) . . ?
C62A C61A N2A 119.79(16) . . ?
C61A C62A C63A 119.56(19) . . ?
C61A C62A H62A 120.2 . . ?
C63A C62A H62A 120.2 . . ?
C64A C63A C62A 120.3(2) . . ?
C64A C63A H63A 119.8 . . ?
C62A C63A H63A 119.8 . . ?
C65A C64A C63A 120.0(2) . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.2(2) . . ?
C64A C65A H65A 119.9 . . ?
C66A C65A H65A 119.9 . . ?
C61A C66A C65A 119.8(2) . . ?
C61A C66A H66A 120.1 . . ?
C65A C66A H66A 120.1 . . ?
C76A C71A C72A 119.9(2) . . ?
C76A C71A N3A 120.99(18) . . ?
C72A C71A N3A 119.09(17) . . ?
C73A C72A C71A 119.8(2) . . ?
C73A C72A H72A 120.1 . . ?
C71A C72A H72A 120.1 . . ?
C74A C73A C72A 120.5(2) . . ?
C74A C73A H73A 119.8 . . ?
C72A C73A H73A 119.8 . . ?
C73A C74A C75A 119.8(2) . . ?
C73A C74A H74A 120.1 . . ?
C75A C74A H74A 120.1 . . ?
C74A C75A C76A 120.4(2) . . ?
C74A C75A H75A 119.8 . . ?
C76A C75A H75A 119.8 . . ?
C75A C76A C71A 119.6(2) . . ?
C75A C76A H76A 120.2 . . ?
C71A C76A H76A 120.2 . . ?
C32A B1A C41A 115.87(17) . . ?
C32A B1A C22A 114.04(17) . . ?
C41A B1A C22A 129.91(18) . . ?
C36A B2A C51A 115.76(18) . . ?
C36A B2A C12A 114.23(17) . . ?
C51A B2A C12A 129.68(18) . . ?
C31B N1B C21B 120.05(14) . . ?
C31B N1B C11B 120.10(16) . . ?
C21B N1B C11B 119.80(14) . . ?
C33B N2B C42B 124.40(14) . . ?
C33B N2B C61B 117.92(15) . . ?
C42B N2B C61B 117.64(14) . . ?
C35B N3B C52B 124.11(15) . . ?
C35B N3B C71B 117.65(14) . . ?
C52B N3B C71B 118.17(15) . . ?
C16B C11B C12B 120.79(17) . . ?
C16B C11B N1B 118.38(18) . . ?
C12B C11B N1B 120.75(16) . . ?
C11B C12B C13B 116.69(17) . . ?
C11B C12B B2B 117.82(16) . . ?
C13B C12B B2B 124.98(19) . . ?
C14B C13B C12B 122.3(2) . . ?
C14B C13B H13B 118.9 . . ?
C12B C13B H13B 118.9 . . ?
C13B C14B C15B 119.56(18) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C16B C15B C14B 120.41(19) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C11B 120.1(2) . . ?
C15B C16B H16B 119.9 . . ?
C11B C16B H16B 119.9 . . ?
C22B C21B C26B 120.23(18) . . ?
C22B C21B N1B 120.73(15) . . ?
C26B C21B N1B 118.89(16) . . ?
C21B C22B C23B 116.81(16) . . ?
C21B C22B B1B 117.85(17) . . ?
C23B C22B B1B 124.53(16) . . ?
C24B C23B C22B 122.69(18) . . ?
C24B C23B H23B 118.7 . . ?
C22B C23B H23B 118.7 . . ?
C23B C24B C25B 119.19(19) . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B H24B 120.4 . . ?
C26B C25B C24B 120.66(17) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C25B C26B C21B 120.36(18) . . ?
C25B C26B H26B 119.8 . . ?
C21B C26B H26B 119.8 . . ?
N1B C31B C36B 118.50(15) . . ?
N1B C31B C32B 118.45(16) . . ?
C36B C31B C32B 123.05(15) . . ?
C31B C32B C33B 116.82(17) . . ?
C31B C32B B1B 121.50(15) . . ?
C33B C32B B1B 121.64(16) . . ?
C34B C33B N2B 119.76(15) . . ?
C34B C33B C32B 122.06(16) . . ?
N2B C33B C32B 118.15(16) . . ?
C33B C34B C35B 119.27(15) . . ?
C33B C34B H34B 120.4 . . ?
C35B C34B H34B 120.4 . . ?
N3B C35B C34B 119.79(15) . . ?
N3B C35B C36B 118.73(16) . . ?
C34B C35B C36B 121.48(17) . . ?
C31B C36B C35B 117.21(15) . . ?
C31B C36B B2B 121.73(16) . . ?
C35B C36B B2B 121.01(17) . . ?
C46B C41B C42B 117.47(15) . . ?
C46B C41B B1B 125.04(16) . . ?
C42B C41B B1B 117.49(17) . . ?
N2B C42B C43B 119.49(16) . . ?
N2B C42B C41B 121.17(15) . . ?
C43B C42B C41B 119.33(17) . . ?
C44B C43B C42B 120.21(17) . . ?
C44B C43B H43B 119.9 . . ?
C42B C43B H43B 119.9 . . ?
C43B C44B C45B 121.57(17) . . ?
C43B C44B H44B 119.2 . . ?
C45B C44B H44B 119.2 . . ?
C46B C45B C44B 118.34(19) . . ?
C46B C45B H45B 120.8 . . ?
C44B C45B H45B 120.8 . . ?
C45B C46B C41B 122.80(17) . . ?
C45B C46B H46B 118.6 . . ?
C41B C46B H46B 118.6 . . ?
C52B C51B C56B 116.65(18) . . ?
C52B C51B B2B 118.02(16) . . ?
C56B C51B B2B 125.28(17) . . ?
C53B C52B N3B 118.66(16) . . ?
C53B C52B C51B 120.42(17) . . ?
N3B C52B C51B 120.92(17) . . ?
C54B C53B C52B 120.39(19) . . ?
C54B C53B H53B 119.8 . . ?
C52B C53B H53B 119.8 . . ?
C53B C54B C55B 120.7(2) . . ?
C53B C54B H54B 119.7 . . ?
C55B C54B H54B 119.7 . . ?
C56B C55B C54B 118.90(18) . . ?
C56B C55B H55B 120.5 . . ?
C54B C55B H55B 120.5 . . ?
C55B C56B C51B 122.83(19) . . ?
C55B C56B H56B 118.6 . . ?
C51B C56B H56B 118.6 . . ?
C66B C61B C62B 120.84(19) . . ?
C66B C61B N2B 119.92(18) . . ?
C62B C61B N2B 119.20(19) . . ?
C63B C62B C61B 119.2(2) . . ?
C63B C62B H62B 120.4 . . ?
C61B C62B H62B 120.4 . . ?
C64B C63B C62B 120.2(3) . . ?
C64B C63B H63B 119.9 . . ?
C62B C63B H63B 119.9 . . ?
C63B C64B C65B 120.4(2) . . ?
C63B C64B H64B 119.8 . . ?
C65B C64B H64B 119.8 . . ?
C64B C65B C66B 120.0(3) . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C61B C66B C65B 119.3(2) . . ?
C61B C66B H66B 120.4 . . ?
C65B C66B H66B 120.4 . . ?
C72B C71B C76B 120.88(18) . . ?
C72B C71B N3B 119.46(18) . . ?
C76B C71B N3B 119.65(18) . . ?
C73B C72B C71B 119.3(2) . . ?
C73B C72B H72B 120.4 . . ?
C71B C72B H72B 120.4 . . ?
C74B C73B C72B 120.5(2) . . ?
C74B C73B H73B 119.8 . . ?
C72B C73B H73B 119.8 . . ?
C73B C74B C75B 120.1(2) . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C76B C75B C74B 119.8(2) . . ?
C76B C75B H75B 120.1 . . ?
C74B C75B H75B 120.1 . . ?
C75B C76B C71B 119.5(2) . . ?
C75B C76B H76B 120.2 . . ?
C71B C76B H76B 120.2 . . ?
C32B B1B C41B 116.13(16) . . ?
C32B B1B C22B 114.61(16) . . ?
C41B B1B C22B 128.58(18) . . ?
C36B B2B C51B 115.84(17) . . ?
C36B B2B C12B 113.99(18) . . ?
C51B B2B C12B 129.86(17) . . ?
C6S C1S C2S 120.0 . . ?
C6S C1S C7S 121.2(5) . . ?
C2S C1S C7S 118.8(5) . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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
C31A N1A C11A C16A 148.17(16) . . . . ?
C21A N1A C11A C16A -29.1(2) . . . . ?
C31A N1A C11A C12A -28.5(2) . . . . ?
C21A N1A C11A C12A 154.16(15) . . . . ?
C16A C11A C12A C13A 3.9(3) . . . . ?
N1A C11A C12A C13A -179.42(16) . . . . ?
C16A C11A C12A B2A -167.93(16) . . . . ?
N1A C11A C12A B2A 8.7(2) . . . . ?
C11A C12A C13A C14A 0.0(3) . . . . ?
B2A C12A C13A C14A 171.28(19) . . . . ?
C12A C13A C14A C15A -3.3(3) . . . . ?
C13A C14A C15A C16A 2.7(3) . . . . ?
C14A C15A C16A C11A 1.2(3) . . . . ?
C12A C11A C16A C15A -4.6(3) . . . . ?
N1A C11A C16A C15A 178.67(17) . . . . ?
C31A N1A C21A C26A 150.75(16) . . . . ?
C11A N1A C21A C26A -31.9(2) . . . . ?
C31A N1A C21A C22A -26.0(2) . . . . ?
C11A N1A C21A C22A 151.36(15) . . . . ?
C26A C21A C22A C23A 1.3(2) . . . . ?
N1A C21A C22A C23A 177.94(15) . . . . ?
C26A C21A C22A B1A -172.02(15) . . . . ?
N1A C21A C22A B1A 4.7(2) . . . . ?
C21A C22A C23A C24A 2.0(3) . . . . ?
B1A C22A C23A C24A 174.87(17) . . . . ?
C22A C23A C24A C25A -2.9(3) . . . . ?
C23A C24A C25A C26A 0.5(3) . . . . ?
C24A C25A C26A C21A 2.8(3) . . . . ?
C22A C21A C26A C25A -3.6(3) . . . . ?
N1A C21A C26A C25A 179.64(16) . . . . ?
C11A N1A C31A C32A -152.89(15) . . . . ?
C21A N1A C31A C32A 24.4(2) . . . . ?
C11A N1A C31A C36A 25.3(2) . . . . ?
C21A N1A C31A C36A -157.35(15) . . . . ?
N1A C31A C32A C33A 175.93(14) . . . . ?
C36A C31A C32A C33A -2.2(2) . . . . ?
N1A C31A C32A B1A -1.9(2) . . . . ?
C36A C31A C32A B1A 179.93(15) . . . . ?
C42A N2A C33A C34A -172.69(15) . . . . ?
C61A N2A C33A C34A 3.7(2) . . . . ?
C42A N2A C33A C32A 7.0(2) . . . . ?
C61A N2A C33A C32A -176.58(14) . . . . ?
C31A C32A C33A N2A -175.32(14) . . . . ?
B1A C32A C33A N2A 2.6(2) . . . . ?
C31A C32A C33A C34A 4.4(2) . . . . ?
B1A C32A C33A C34A -177.71(15) . . . . ?
N2A C33A C34A C35A 177.21(15) . . . . ?
C32A C33A C34A C35A -2.5(2) . . . . ?
C52A N3A C35A C34A -177.32(15) . . . . ?
C71A N3A C35A C34A 4.2(2) . . . . ?
C52A N3A C35A C36A 4.8(2) . . . . ?
C71A N3A C35A C36A -173.74(15) . . . . ?
C33A C34A C35A N3A -179.57(14) . . . . ?
C33A C34A C35A C36A -1.7(2) . . . . ?
N1A C31A C36A C35A -179.94(14) . . . . ?
C32A C31A C36A C35A -1.8(2) . . . . ?
N1A C31A C36A B2A -3.2(2) . . . . ?
C32A C31A C36A B2A 174.92(15) . . . . ?
N3A C35A C36A C31A -178.36(14) . . . . ?
C34A C35A C36A C31A 3.8(2) . . . . ?
N3A C35A C36A B2A 4.9(2) . . . . ?
C34A C35A C36A B2A -172.91(15) . . . . ?
C33A N2A C42A C43A 173.93(15) . . . . ?
C61A N2A C42A C43A -2.4(2) . . . . ?
C33A N2A C42A C41A -7.1(2) . . . . ?
C61A N2A C42A C41A 176.56(14) . . . . ?
C46A C41A C42A C43A -3.9(2) . . . . ?
B1A C41A C42A C43A 176.60(15) . . . . ?
C46A C41A C42A N2A 177.17(15) . . . . ?
B1A C41A C42A N2A -2.4(2) . . . . ?
N2A C42A C43A C44A -179.32(15) . . . . ?
C41A C42A C43A C44A 1.7(2) . . . . ?
C42A C43A C44A C45A 0.9(3) . . . . ?
C43A C44A C45A C46A -1.2(3) . . . . ?
C44A C45A C46A C41A -1.2(3) . . . . ?
C42A C41A C46A C45A 3.7(2) . . . . ?
B1A C41A C46A C45A -176.82(16) . . . . ?
C35A N3A C52A C53A 172.86(15) . . . . ?
C71A N3A C52A C53A -8.6(2) . . . . ?
C35A N3A C52A C51A -6.4(2) . . . . ?
C71A N3A C52A C51A 172.09(16) . . . . ?
C56A C51A C52A N3A 177.12(16) . . . . ?
B2A C51A C52A N3A -1.7(2) . . . . ?
C56A C51A C52A C53A -2.1(3) . . . . ?
B2A C51A C52A C53A 179.07(16) . . . . ?
N3A C52A C53A C54A -177.75(17) . . . . ?
C51A C52A C53A C54A 1.5(3) . . . . ?
C52A C53A C54A C55A -0.3(3) . . . . ?
C53A C54A C55A C56A -0.2(3) . . . . ?
C54A C55A C56A C51A -0.5(3) . . . . ?
C52A C51A C56A C55A 1.7(3) . . . . ?
B2A C51A C56A C55A -179.66(19) . . . . ?
C33A N2A C61A C66A 87.4(2) . . . . ?
C42A N2A C61A C66A -96.0(2) . . . . ?
C33A N2A C61A C62A -90.4(2) . . . . ?
C42A N2A C61A C62A 86.2(2) . . . . ?
C66A C61A C62A C63A 0.1(3) . . . . ?
N2A C61A C62A C63A 177.89(19) . . . . ?
C61A C62A C63A C64A -0.8(4) . . . . ?
C62A C63A C64A C65A 1.2(4) . . . . ?
C63A C64A C65A C66A -0.7(4) . . . . ?
C62A C61A C66A C65A 0.3(3) . . . . ?
N2A C61A C66A C65A -177.5(2) . . . . ?
C64A C65A C66A C61A 0.0(4) . . . . ?
C35A N3A C71A C76A -85.8(2) . . . . ?
C52A N3A C71A C76A 95.6(2) . . . . ?
C35A N3A C71A C72A 93.3(2) . . . . ?
C52A N3A C71A C72A -85.3(2) . . . . ?
C76A C71A C72A C73A -0.3(3) . . . . ?
N3A C71A C72A C73A -179.4(2) . . . . ?
C71A C72A C73A C74A 1.4(4) . . . . ?
C72A C73A C74A C75A -1.1(4) . . . . ?
C73A C74A C75A C76A -0.3(4) . . . . ?
C74A C75A C76A C71A 1.5(4) . . . . ?
C72A C71A C76A C75A -1.1(3) . . . . ?
N3A C71A C76A C75A 177.9(2) . . . . ?
C31A C32A B1A C41A 166.71(14) . . . . ?
C33A C32A B1A C41A -11.1(2) . . . . ?
C31A C32A B1A C22A -17.6(2) . . . . ?
C33A C32A B1A C22A 164.63(15) . . . . ?
C46A C41A B1A C32A -168.69(16) . . . . ?
C42A C41A B1A C32A 10.8(2) . . . . ?
C46A C41A B1A C22A 16.4(3) . . . . ?
C42A C41A B1A C22A -164.08(17) . . . . ?
C21A C22A B1A C32A 15.9(2) . . . . ?
C23A C22A B1A C32A -156.82(16) . . . . ?
C21A C22A B1A C41A -169.11(16) . . . . ?
C23A C22A B1A C41A 18.1(3) . . . . ?
C31A C36A B2A C51A 171.34(15) . . . . ?
C35A C36A B2A C51A -12.1(2) . . . . ?
C31A C36A B2A C12A -14.6(2) . . . . ?
C35A C36A B2A C12A 162.01(15) . . . . ?
C56A C51A B2A C36A -168.40(17) . . . . ?
C52A C51A B2A C36A 10.3(2) . . . . ?
C56A C51A B2A C12A 18.6(3) . . . . ?
C52A C51A B2A C12A -162.74(18) . . . . ?
C13A C12A B2A C36A -159.57(18) . . . . ?
C11A C12A B2A C36A 11.6(2) . . . . ?
C13A C12A B2A C51A 13.5(3) . . . . ?
C11A C12A B2A C51A -175.33(17) . . . . ?
C31B N1B C11B C16B 149.40(17) . . . . ?
C21B N1B C11B C16B -33.2(2) . . . . ?
C31B N1B C11B C12B -27.5(2) . . . . ?
C21B N1B C11B C12B 149.96(17) . . . . ?
C16B C11B C12B C13B 2.7(3) . . . . ?
N1B C11B C12B C13B 179.49(17) . . . . ?
C16B C11B C12B B2B -169.46(17) . . . . ?
N1B C11B C12B B2B 7.3(3) . . . . ?
C11B C12B C13B C14B 1.0(3) . . . . ?
B2B C12B C13B C14B 172.54(19) . . . . ?
C12B C13B C14B C15B -2.9(3) . . . . ?
C13B C14B C15B C16B 1.0(3) . . . . ?
C14B C15B C16B C11B 2.7(3) . . . . ?
C12B C11B C16B C15B -4.6(3) . . . . ?
N1B C11B C16B C15B 178.56(17) . . . . ?
C31B N1B C21B C22B -27.0(3) . . . . ?
C11B N1B C21B C22B 155.56(17) . . . . ?
C31B N1B C21B C26B 148.48(17) . . . . ?
C11B N1B C21B C26B -29.0(3) . . . . ?
C26B C21B C22B C23B 1.3(3) . . . . ?
N1B C21B C22B C23B 176.75(17) . . . . ?
C26B C21B C22B B1B -168.85(17) . . . . ?
N1B C21B C22B B1B 6.6(3) . . . . ?
C21B C22B C23B C24B 0.7(3) . . . . ?
B1B C22B C23B C24B 170.17(19) . . . . ?
C22B C23B C24B C25B -1.6(3) . . . . ?
C23B C24B C25B C26B 0.3(3) . . . . ?
C24B C25B C26B C21B 1.7(3) . . . . ?
C22B C21B C26B C25B -2.6(3) . . . . ?
N1B C21B C26B C25B -178.07(17) . . . . ?
C21B N1B C31B C36B -154.18(17) . . . . ?
C11B N1B C31B C36B 23.3(2) . . . . ?
C21B N1B C31B C32B 24.7(2) . . . . ?
C11B N1B C31B C32B -157.90(16) . . . . ?
N1B C31B C32B C33B 179.50(16) . . . . ?
C36B C31B C32B C33B -1.7(3) . . . . ?
N1B C31B C32B B1B -2.6(3) . . . . ?
C36B C31B C32B B1B 176.18(18) . . . . ?
C42B N2B C33B C34B -177.57(18) . . . . ?
C61B N2B C33B C34B 0.1(3) . . . . ?
C42B N2B C33B C32B 4.5(3) . . . . ?
C61B N2B C33B C32B -177.89(17) . . . . ?
C31B C32B C33B C34B 1.9(3) . . . . ?
B1B C32B C33B C34B -175.97(18) . . . . ?
C31B C32B C33B N2B 179.83(16) . . . . ?
B1B C32B C33B N2B 1.9(3) . . . . ?
N2B C33B C34B C35B -177.39(17) . . . . ?
C32B C33B C34B C35B 0.5(3) . . . . ?
C52B N3B C35B C34B -173.14(17) . . . . ?
C71B N3B C35B C34B 3.9(3) . . . . ?
C52B N3B C35B C36B 7.2(3) . . . . ?
C71B N3B C35B C36B -175.78(17) . . . . ?
C33B C34B C35B N3B 177.04(17) . . . . ?
C33B C34B C35B C36B -3.3(3) . . . . ?
N1B C31B C36B C35B 177.92(16) . . . . ?
C32B C31B C36B C35B -0.9(3) . . . . ?
N1B C31B C36B B2B 0.3(3) . . . . ?
C32B C31B C36B B2B -178.51(18) . . . . ?
N3B C35B C36B C31B -176.89(17) . . . . ?
C34B C35B C36B C31B 3.4(3) . . . . ?
N3B C35B C36B B2B 0.8(3) . . . . ?
C34B C35B C36B B2B -178.93(18) . . . . ?
C33B N2B C42B C43B 178.45(18) . . . . ?
C61B N2B C42B C43B 0.8(3) . . . . ?
C33B N2B C42B C41B -2.3(3) . . . . ?
C61B N2B C42B C41B -179.92(17) . . . . ?
C46B C41B C42B N2B 174.88(17) . . . . ?
B1B C41B C42B N2B -5.9(3) . . . . ?
C46B C41B C42B C43B -5.8(3) . . . . ?
B1B C41B C42B C43B 173.34(17) . . . . ?
N2B C42B C43B C44B -176.93(19) . . . . ?
C41B C42B C43B C44B 3.8(3) . . . . ?
C42B C43B C44B C45B 1.1(3) . . . . ?
C43B C44B C45B C46B -3.6(3) . . . . ?
C44B C45B C46B C41B 1.3(3) . . . . ?
C42B C41B C46B C45B 3.4(3) . . . . ?
B1B C41B C46B C45B -175.73(19) . . . . ?
C35B N3B C52B C53B 175.98(18) . . . . ?
C71B N3B C52B C53B -1.1(3) . . . . ?
C35B N3B C52B C51B -4.5(3) . . . . ?
C71B N3B C52B C51B 178.43(17) . . . . ?
C56B C51B C52B C53B -4.0(3) . . . . ?
B2B C51B C52B C53B 173.73(18) . . . . ?
C56B C51B C52B N3B 176.56(17) . . . . ?
B2B C51B C52B N3B -5.8(3) . . . . ?
N3B C52B C53B C54B -179.22(18) . . . . ?
C51B C52B C53B C54B 1.3(3) . . . . ?
C52B C53B C54B C55B 1.9(3) . . . . ?
C53B C54B C55B C56B -2.2(3) . . . . ?
C54B C55B C56B C51B -0.8(3) . . . . ?
C52B C51B C56B C55B 3.8(3) . . . . ?
B2B C51B C56B C55B -173.74(19) . . . . ?
C33B N2B C61B C66B 91.1(2) . . . . ?
C42B N2B C61B C66B -91.1(2) . . . . ?
C33B N2B C61B C62B -91.2(2) . . . . ?
C42B N2B C61B C62B 86.6(2) . . . . ?
C66B C61B C62B C63B 0.3(3) . . . . ?
N2B C61B C62B C63B -177.3(2) . . . . ?
C61B C62B C63B C64B 0.4(4) . . . . ?
C62B C63B C64B C65B -1.3(4) . . . . ?
C63B C64B C65B C66B 1.3(4) . . . . ?
C62B C61B C66B C65B -0.3(3) . . . . ?
N2B C61B C66B C65B 177.4(2) . . . . ?
C64B C65B C66B C61B -0.5(4) . . . . ?
C35B N3B C71B C72B 91.9(2) . . . . ?
C52B N3B C71B C72B -90.9(2) . . . . ?
C35B N3B C71B C76B -86.9(2) . . . . ?
C52B N3B C71B C76B 90.3(2) . . . . ?
C76B C71B C72B C73B 0.5(3) . . . . ?
N3B C71B C72B C73B -178.3(2) . . . . ?
C71B C72B C73B C74B 0.0(4) . . . . ?
C72B C73B C74B C75B -0.5(4) . . . . ?
C73B C74B C75B C76B 0.4(4) . . . . ?
C74B C75B C76B C71B 0.1(4) . . . . ?
C72B C71B C76B C75B -0.6(3) . . . . ?
N3B C71B C76B C75B 178.23(19) . . . . ?
C31B C32B B1B C41B 172.62(16) . . . . ?
C33B C32B B1B C41B -9.6(3) . . . . ?
C31B C32B B1B C22B -16.0(3) . . . . ?
C33B C32B B1B C22B 161.77(17) . . . . ?
C46B C41B B1B C32B -169.55(18) . . . . ?
C42B C41B B1B C32B 11.4(3) . . . . ?
C46B C41B B1B C22B 20.5(3) . . . . ?
C42B C41B B1B C22B -158.58(19) . . . . ?
C21B C22B B1B C32B 13.8(3) . . . . ?
C23B C22B B1B C32B -155.58(18) . . . . ?
C21B C22B B1B C41B -176.16(18) . . . . ?
C23B C22B B1B C41B 14.5(3) . . . . ?
C31B C36B B2B C51B 167.35(17) . . . . ?
C35B C36B B2B C51B -10.2(3) . . . . ?
C31B C36B B2B C12B -18.4(3) . . . . ?
C35B C36B B2B C12B 164.05(17) . . . . ?
C52B C51B B2B C36B 12.5(3) . . . . ?
C56B C51B B2B C36B -170.03(18) . . . . ?
C52B C51B B2B C12B -160.7(2) . . . . ?
C56B C51B B2B C12B 16.8(3) . . . . ?
C11B C12B B2B C36B 14.2(3) . . . . ?
C13B C12B B2B C36B -157.21(18) . . . . ?
C11B C12B B2B C51B -172.51(19) . . . . ?
C13B C12B B2B C51B 16.1(3) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S -178.2(10) . . . . ?
C1S C6S C5S C4S 0.0 . . . . ?
C6S C5S C4S C3S 0.0 . . . . ?
C5S C4S C3S C2S 0.0 . . . . ?
C4S C3S C2S C1S 0.0 . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S 178.3(10) . . . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_EZ572-F3_P24
_database_code_depnum_ccdc_archive 'CCDC 2338849'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_EZ572-F3_P24        
;
PROBLEM: Hirshfeld Test Diff for    C122     --C123     .        8.1 s.u.  
RESPONSE: These atoms belong to a phenyl ring that shows some disorder. 
Because we were unable to resolve it, we desribed it with the atomic 
disolacement ellipsoids.
;
_vrf_PLAT910_EZ572-F3_P24        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These reflections are hidden by the beamstop.
;

_vrf_PLAT911_EZ572-F3_P24        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        418 Report
RESPONSE: Unfortunately, the P24 beamline setup does not allow to collect 
100% of the data for triclinic crystals due to several limitations for the 
setting angles and quite wide gaps between the chips in the Lambda 7.5M CdTe 
detector.

;
# end Validation Reply Form
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H25 B2 N3, 0.5(C6 H6)'
_chemical_formula_sum            'C45 H28 B2 N3'
_chemical_formula_weight         632.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0007 0.0007 '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 0.0003 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.53928(10)
_cell_length_b                   13.09723(10)
_cell_length_c                   20.87428(18)
_cell_angle_alpha                104.8782(7)
_cell_angle_beta                 102.0676(7)
_cell_angle_gamma                103.7954(7)
_cell_volume                     3081.36(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35192
_cell_measurement_theta_min      1.8140
_cell_measurement_theta_max      27.5260

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.044
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_T_min  0.95879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.500
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_source                   'DESY Petra3 P24 beamline'
_diffrn_measurement_device       
'DESY Petra3 P24 beamline, Huber diffractometer, Lambda 7.5M CdTe'
_diffrn_detector_area_resol_mean 18.2
_diffrn_measurement_method       'φ scans'
_diffrn_detector                 
'X-Spectrum Lambda 7.5M CdTe photon-counting detector'
_diffrn_reflns_number            120579
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.812
_diffrn_reflns_theta_max         22.620
_diffrn_reflns_theta_full        17.458
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             22259
_reflns_number_gt                19883
_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       'P24 beamline local software'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr online services'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0879P)²+0.3485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22259
_refine_ls_number_parameters     902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 B 0.48197(6) 0.31199(6) 0.12150(4) 0.01668(12) Uani 1 1 d . . . . .
B2 B 0.63300(6) 0.70145(6) 0.10307(4) 0.01650(12) Uani 1 1 d . . . . .
N1 N 0.87895(5) 0.66578(5) 0.21028(3) 0.01710(10) Uani 1 1 d . . . . .
N2 N 0.72229(5) 0.65894(5) 0.40011(3) 0.01856(10) Uani 1 1 d . . . . .
N3 N 0.86952(6) 1.00689(5) 0.35975(3) 0.01969(11) Uani 1 1 d . . . . .
C11 C 0.69444(6) 0.47433(6) 0.31913(4) 0.01841(11) Uani 1 1 d . . . . .
C12 C 0.64374(6) 0.35876(6) 0.30102(4) 0.02157(13) Uani 1 1 d . . . . .
H12 H 0.647750 0.311998 0.259060 0.026 Uiso 1 1 calc R U . . .
C13 C 0.58828(7) 0.31025(6) 0.34166(4) 0.02463(14) Uani 1 1 d . . . . .
H13 H 0.553864 0.232065 0.327450 0.030 Uiso 1 1 calc R U . . .
C14 C 0.58403(7) 0.37875(7) 0.40400(4) 0.02434(14) Uani 1 1 d . . . . .
H14 H 0.549165 0.346523 0.433379 0.029 Uiso 1 1 calc R U . . .
C15 C 0.62997(6) 0.49286(6) 0.42339(4) 0.02177(13) Uani 1 1 d . . . . .
H15 H 0.626219 0.538329 0.465860 0.026 Uiso 1 1 calc R U . . .
C16 C 0.68243(6) 0.54234(6) 0.38054(4) 0.01840(11) Uani 1 1 d . . . . .
C21 C 0.79394(6) 0.65636(6) 0.30087(3) 0.01723(11) Uani 1 1 d . . . . .
C22 C 0.77020(6) 0.71706(6) 0.36036(4) 0.01760(11) Uani 1 1 d . . . . .
C23 C 0.79684(6) 0.83321(6) 0.38042(4) 0.01935(12) Uani 1 1 d . . . . .
H23 H 0.781348 0.871981 0.420819 0.023 Uiso 1 1 calc R U . . .
C24 C 0.84652(6) 0.89248(6) 0.34079(4) 0.01809(11) Uani 1 1 d . . . . .
C25 C 0.87524(6) 0.83752(6) 0.28163(3) 0.01747(11) Uani 1 1 d . . . . .
C26 C 0.84827(6) 0.72133(6) 0.26532(3) 0.01666(11) Uani 1 1 d . . . . .
C31 C 0.94716(6) 1.02540(6) 0.26249(4) 0.01871(12) Uani 1 1 d . . . . .
C32 C 0.91467(6) 1.07242(6) 0.32165(4) 0.01945(12) Uani 1 1 d . . . . .
C33 C 0.92715(7) 1.18666(6) 0.34406(4) 0.02340(13) Uani 1 1 d . . . . .
H33 H 0.905448 1.217428 0.383884 0.028 Uiso 1 1 calc R U . . .
C34 C 0.97078(7) 1.25458(6) 0.30854(4) 0.02502(14) Uani 1 1 d . . . . .
H34 H 0.979334 1.331678 0.324327 0.030 Uiso 1 1 calc R U . . .
C35 C 1.00228(7) 1.21039(6) 0.24967(4) 0.02385(13) Uani 1 1 d . . . . .
H35 H 1.031756 1.256750 0.225040 0.029 Uiso 1 1 calc R U . . .
C36 C 0.98993(6) 1.09818(6) 0.22775(4) 0.02159(13) Uani 1 1 d . . . . .
H36 H 1.011177 1.068638 0.187495 0.026 Uiso 1 1 calc R U . . .
C41 C 0.81048(6) 0.47778(6) 0.21806(3) 0.01804(11) Uani 1 1 d . . . . .
C42 C 0.86570(6) 0.55313(6) 0.18933(3) 0.01753(11) Uani 1 1 d . . . . .
C43 C 0.91976(6) 0.52906(6) 0.13673(3) 0.01898(12) Uani 1 1 d . . . . .
C44 C 0.91885(7) 0.41995(6) 0.11009(4) 0.02154(12) Uani 1 1 d . . . . .
H44 H 0.953328 0.399329 0.074384 0.026 Uiso 1 1 calc R U . . .
C45 C 0.86569(7) 0.34120(6) 0.13736(4) 0.02248(13) Uani 1 1 d . . . . .
H45 H 0.865096 0.266517 0.119766 0.027 Uiso 1 1 calc R U . . .
C46 C 0.81356(6) 0.36872(6) 0.18953(4) 0.02081(12) Uani 1 1 d . . . . .
H46 H 0.779033 0.312241 0.206363 0.025 Uiso 1 1 calc R U . . .
C51 C 0.96849(6) 0.82934(6) 0.18010(3) 0.01809(11) Uani 1 1 d . . . . .
C52 C 0.93940(6) 0.71606(6) 0.17204(3) 0.01757(11) Uani 1 1 d . . . . .
C53 C 0.96698(6) 0.63402(6) 0.12562(3) 0.01879(11) Uani 1 1 d . . . . .
C54 C 1.02864(6) 0.66781(6) 0.08258(4) 0.02148(12) Uani 1 1 d . . . . .
H54 H 1.049648 0.615903 0.050619 0.026 Uiso 1 1 calc R U . . .
C55 C 1.05903(6) 0.78006(7) 0.08745(4) 0.02237(13) Uani 1 1 d . . . . .
H55 H 1.100637 0.803798 0.057977 0.027 Uiso 1 1 calc R U . . .
C56 C 1.03006(6) 0.85834(6) 0.13435(4) 0.02077(12) Uani 1 1 d . . . . .
H56 H 1.052408 0.933587 0.135598 0.025 Uiso 1 1 calc R U . . .
C111 C 0.70804(6) 0.72127(6) 0.46368(4) 0.01891(12) Uani 1 1 d . . . . .
C112 C 0.61126(7) 0.75571(7) 0.46223(4) 0.02456(14) Uani 1 1 d . . . . .
H112 H 0.555072 0.739209 0.419568 0.029 Uiso 1 1 calc R U . . .
C113 C 0.59773(8) 0.81475(8) 0.52420(5) 0.03093(17) Uani 1 1 d . . . . .
H113 H 0.532822 0.840312 0.523639 0.037 Uiso 1 1 calc R U . . .
C114 C 0.67840(8) 0.83657(7) 0.58682(5) 0.03069(17) Uani 1 1 d . . . . .
H114 H 0.667698 0.875558 0.628913 0.037 Uiso 1 1 calc R U . . .
C115 C 0.77465(8) 0.80141(7) 0.58789(4) 0.02822(15) Uani 1 1 d . . . . .
H115 H 0.829821 0.816269 0.630677 0.034 Uiso 1 1 calc R U . . .
C116 C 0.79012(7) 0.74424(7) 0.52599(4) 0.02317(13) Uani 1 1 d . . . . .
H116 H 0.856455 0.721080 0.526402 0.028 Uiso 1 1 calc R U . . .
C121 C 0.84473(7) 1.06234(6) 0.42126(4) 0.02229(13) Uani 1 1 d . . . . .
C122 C 0.74073(8) 1.08300(8) 0.41652(7) 0.0401(2) Uani 1 1 d . . . . .
H122 H 0.685457 1.061695 0.372843 0.048 Uiso 1 1 calc R U . . .
C123 C 0.71843(12) 1.13611(9) 0.47756(10) 0.0636(5) Uani 1 1 d . . . . .
H123 H 0.647188 1.150480 0.475234 0.076 Uiso 1 1 calc R U . . .
C124 C 0.79975(15) 1.16782(9) 0.54135(8) 0.0601(4) Uani 1 1 d . . . . .
H124 H 0.783601 1.203071 0.582403 0.072 Uiso 1 1 calc R U . . .
C125 C 0.90329(15) 1.14833(9) 0.54519(6) 0.0508(3) Uani 1 1 d . . . . .
H125 H 0.958935 1.170511 0.588816 0.061 Uiso 1 1 calc R U . . .
C126 C 0.92677(9) 1.09602(7) 0.48506(4) 0.03055(17) Uani 1 1 d . . . . .
H126 H 0.998811 1.083323 0.487629 0.037 Uiso 1 1 calc R U . . .
B3 B 0.76315(7) 0.53053(6) 0.27753(4) 0.01773(12) Uani 1 1 d . . . . .
B4 B 0.93171(7) 0.90023(6) 0.23914(4) 0.01788(12) Uani 1 1 d . . . . .
N4 N 0.60223(5) 0.46841(5) 0.06768(3) 0.01596(10) Uani 1 1 d . . . . .
N5 N 0.36952(5) 0.41023(5) 0.21840(3) 0.01768(10) Uani 1 1 d . . . . .
N6 N 0.51747(5) 0.77608(5) 0.20441(3) 0.01790(10) Uani 1 1 d . . . . .
C61 C 0.41098(6) 0.24349(6) 0.15695(3) 0.01731(11) Uani 1 1 d . . . . .
C62 C 0.35668(6) 0.29642(6) 0.20294(4) 0.01741(11) Uani 1 1 d . . . . .
C63 C 0.28854(6) 0.23442(6) 0.23448(4) 0.02062(12) Uani 1 1 d . . . . .
H63 H 0.250686 0.269697 0.264137 0.025 Uiso 1 1 calc R U . . .
C64 C 0.27663(6) 0.12303(6) 0.22249(4) 0.02198(13) Uani 1 1 d . . . . .
H64 H 0.230593 0.082341 0.243973 0.026 Uiso 1 1 calc R U . . .
C65 C 0.33157(7) 0.06955(6) 0.17912(4) 0.02319(13) Uani 1 1 d . . . . .
H65 H 0.324503 -0.006761 0.171558 0.028 Uiso 1 1 calc R U . . .
C66 C 0.39659(6) 0.12997(6) 0.14732(4) 0.02082(12) Uani 1 1 d . . . . .
H66 H 0.433281 0.093067 0.117566 0.025 Uiso 1 1 calc R U . . .
C71 C 0.49152(5) 0.43451(5) 0.14382(3) 0.01590(11) Uani 1 1 d . . . . .
C72 C 0.43738(5) 0.48039(5) 0.19239(3) 0.01614(11) Uani 1 1 d . . . . .
C73 C 0.44843(6) 0.59377(6) 0.21338(3) 0.01743(11) Uani 1 1 d . . . . .
H73 H 0.413372 0.622738 0.247031 0.021 Uiso 1 1 calc R U . . .
C74 C 0.51119(6) 0.66487(5) 0.18483(3) 0.01625(11) Uani 1 1 d . . . . .
C75 C 0.56642(5) 0.62537(5) 0.13514(3) 0.01600(11) Uani 1 1 d . . . . .
C76 C 0.55273(5) 0.51052(5) 0.11692(3) 0.01559(11) Uani 1 1 d . . . . .
C81 C 0.63941(6) 0.82442(6) 0.13118(4) 0.01748(11) Uani 1 1 d . . . . .
C82 C 0.58011(6) 0.85516(6) 0.18038(4) 0.01750(11) Uani 1 1 d . . . . .
C83 C 0.58231(7) 0.96637(6) 0.20584(4) 0.02182(13) Uani 1 1 d . . . . .
H83 H 0.541748 0.986321 0.238295 0.026 Uiso 1 1 calc R U . . .
C84 C 0.64330(7) 1.04686(6) 0.18380(4) 0.02368(13) Uani 1 1 d . . . . .
H84 H 0.644684 1.121758 0.201587 0.028 Uiso 1 1 calc R U . . .
C85 C 0.70269(7) 1.01912(6) 0.13580(4) 0.02364(13) Uani 1 1 d . . . . .
H85 H 0.744442 1.074415 0.120735 0.028 Uiso 1 1 calc R U . . .
C86 C 0.69974(6) 0.90980(6) 0.11055(4) 0.02126(12) Uani 1 1 d . . . . .
H86 H 0.740204 0.891298 0.077784 0.026 Uiso 1 1 calc R U . . .
C91 C 0.54465(6) 0.27425(6) 0.06670(3) 0.01727(11) Uani 1 1 d . . . . .
C92 C 0.59885(6) 0.35854(5) 0.04365(3) 0.01651(11) Uani 1 1 d . . . . .
C93 C 0.65985(6) 0.34778(6) -0.00618(3) 0.01761(11) Uani 1 1 d . . . . .
C94 C 0.67086(6) 0.24404(6) -0.03432(4) 0.02058(12) Uani 1 1 d . . . . .
H94 H 0.712186 0.232659 -0.067441 0.025 Uiso 1 1 calc R U . . .
C95 C 0.61979(7) 0.15647(6) -0.01288(4) 0.02230(13) Uani 1 1 d . . . . .
H95 H 0.627440 0.085318 -0.031716 0.027 Uiso 1 1 calc R U . . .
C96 C 0.55792(6) 0.17058(6) 0.03538(4) 0.02073(12) Uani 1 1 d . . . . .
H96 H 0.523519 0.108233 0.047589 0.025 Uiso 1 1 calc R U . . .
C101 C 0.68458(6) 0.64390(6) 0.04723(3) 0.01669(11) Uani 1 1 d . . . . .
C102 C 0.66358(5) 0.52982(6) 0.03463(3) 0.01616(11) Uani 1 1 d . . . . .
C103 C 0.70047(6) 0.45769(6) -0.01271(3) 0.01744(11) Uani 1 1 d . . . . .
C104 C 0.76262(6) 0.50332(6) -0.05208(4) 0.01987(12) Uani 1 1 d . . . . .
H104 H 0.788285 0.458289 -0.085162 0.024 Uiso 1 1 calc R U . . .
C105 C 0.78627(6) 0.61725(6) -0.04164(4) 0.02072(12) Uani 1 1 d . . . . .
H105 H 0.829173 0.649324 -0.067974 0.025 Uiso 1 1 calc R U . . .
C106 C 0.74892(6) 0.68541(6) 0.00618(4) 0.01934(12) Uani 1 1 d . . . . .
H106 H 0.767374 0.762314 0.011317 0.023 Uiso 1 1 calc R U . . .
C131 C 0.30815(6) 0.45757(6) 0.26318(3) 0.01745(11) Uani 1 1 d . . . . .
C132 C 0.20230(6) 0.46788(6) 0.23451(4) 0.02059(12) Uani 1 1 d . . . . .
H132 H 0.170928 0.444639 0.185671 0.025 Uiso 1 1 calc R U . . .
C133 C 0.14249(7) 0.51248(7) 0.27778(4) 0.02489(14) Uani 1 1 d . . . . .
H133 H 0.070179 0.519768 0.258418 0.030 Uiso 1 1 calc R U . . .
C134 C 0.18837(7) 0.54632(7) 0.34918(4) 0.02751(15) Uani 1 1 d . . . . .
H134 H 0.147251 0.576262 0.378622 0.033 Uiso 1 1 calc R U . . .
C135 C 0.29441(8) 0.53633(8) 0.37746(4) 0.03096(17) Uani 1 1 d . . . . .
H135 H 0.325775 0.559565 0.426293 0.037 Uiso 1 1 calc R U . . .
C136 C 0.35502(7) 0.49235(7) 0.33448(4) 0.02591(14) Uani 1 1 d . . . . .
H136 H 0.427911 0.486226 0.353850 0.031 Uiso 1 1 calc R U . . .
C141 C 0.45215(6) 0.81179(6) 0.24988(4) 0.01857(11) Uani 1 1 d . . . . .
C142 C 0.33735(7) 0.80013(7) 0.22240(4) 0.02528(14) Uani 1 1 d . . . . .
H142 H 0.301341 0.765432 0.174128 0.030 Uiso 1 1 calc R U . . .
C143 C 0.27522(9) 0.83932(9) 0.26568(6) 0.03447(19) Uani 1 1 d . . . . .
H143 H 0.196671 0.831397 0.247047 0.041 Uiso 1 1 calc R U . . .
C144 C 0.32827(10) 0.89011(8) 0.33624(6) 0.0367(2) Uani 1 1 d . . . . .
H144 H 0.286682 0.919266 0.365633 0.044 Uiso 1 1 calc R U . . .
C145 C 0.44169(9) 0.89830(8) 0.36380(5) 0.03349(18) Uani 1 1 d . . . . .
H145 H 0.477062 0.931184 0.412240 0.040 Uiso 1 1 calc R U . . .
C146 C 0.50418(7) 0.85838(6) 0.32063(4) 0.02483(14) Uani 1 1 d . . . . .
H146 H 0.581675 0.863093 0.339539 0.030 Uiso 1 1 calc R U . . .
C1S C 1.06675(7) 0.60321(7) 0.50370(4) 0.02427(13) Uani 1 1 d . . . . .
H1S H 1.112655 0.674100 0.506305 0.029 Uiso 1 1 calc R U . . .
C2S C 0.96641(7) 0.54762(7) 0.44985(4) 0.02357(13) Uani 1 1 d . . . . .
H2S H 0.943715 0.580312 0.415701 0.028 Uiso 1 1 calc R U . . .
C3S C 0.89952(7) 0.44420(7) 0.44616(4) 0.02450(14) Uani 1 1 d . . . . .
H3S H 0.830767 0.405785 0.409448 0.029 Uiso 1 1 calc R U . . .
C4S C 0.10075(8) 0.07857(8) 0.04529(5) 0.03351(19) Uani 1 1 d . . . . .
H4S H 0.169642 0.132243 0.076322 0.040 Uiso 1 1 calc R U . . .
C5S C 0.10507(8) -0.01311(9) -0.00351(5) 0.03401(19) Uani 1 1 d . . . . .
H5S H 0.177090 -0.022340 -0.006139 0.041 Uiso 1 1 calc R U . . .
C6S C 0.00424(10) -0.09194(8) -0.04880(5) 0.03411(18) Uani 1 1 d . . . . .
H6S H 0.007500 -0.155031 -0.082188 0.041 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 C71 1.5191(10) . ?
B1 C61 1.5430(10) . ?
B1 C91 1.5624(10) . ?
B2 C75 1.5224(10) . ?
B2 C81 1.5420(10) . ?
B2 C101 1.5626(10) . ?
N1 C26 1.3735(8) . ?
N1 C42 1.3845(9) . ?
N1 C52 1.3894(8) . ?
N2 C22 1.3942(8) . ?
N2 C16 1.4067(9) . ?
N2 C111 1.4393(9) . ?
N3 C24 1.3881(9) . ?
N3 C32 1.4128(9) . ?
N3 C121 1.4382(9) . ?
C11 C12 1.4089(10) . ?
C11 C16 1.4205(10) . ?
C11 B3 1.5416(10) . ?
C12 C13 1.3855(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.3976(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.3822(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.4118(9) . ?
C15 H15 0.9500 . ?
C21 C26 1.4136(9) . ?
C21 C22 1.4223(9) . ?
C21 B3 1.5193(10) . ?
C22 C23 1.4046(9) . ?
C23 C24 1.4105(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.4234(9) . ?
C25 C26 1.4094(9) . ?
C25 B4 1.5238(10) . ?
C31 C36 1.4127(9) . ?
C31 C32 1.4177(10) . ?
C31 B4 1.5367(10) . ?
C32 C33 1.4072(10) . ?
C33 C34 1.3843(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.3956(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.3820(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.4017(9) . ?
C41 C46 1.4126(10) . ?
C41 B3 1.5601(10) . ?
C42 C43 1.4143(10) . ?
C43 C44 1.3903(10) . ?
C43 C53 1.4585(10) . ?
C44 C45 1.4016(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.3969(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3966(9) . ?
C51 C56 1.4167(9) . ?
C51 B4 1.5646(10) . ?
C52 C53 1.4127(10) . ?
C53 C54 1.3901(10) . ?
C54 C55 1.3989(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.3973(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C111 C112 1.3891(10) . ?
C111 C116 1.3905(10) . ?
C112 C113 1.3931(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.3896(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.3886(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.3946(11) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.3826(12) . ?
C121 C126 1.3914(12) . ?
C122 C123 1.4043(17) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.372(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.3930(13) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
N4 C76 1.3728(8) . ?
N4 C92 1.3840(8) . ?
N4 C102 1.3880(8) . ?
N5 C72 1.3928(8) . ?
N5 C62 1.4031(9) . ?
N5 C131 1.4427(9) . ?
N6 C74 1.3860(8) . ?
N6 C82 1.4088(9) . ?
N6 C141 1.4387(9) . ?
C61 C66 1.4096(9) . ?
C61 C62 1.4221(9) . ?
C62 C63 1.4149(9) . ?
C63 C64 1.3807(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.3965(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.3855(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.4136(9) . ?
C71 C72 1.4210(9) . ?
C72 C73 1.3996(9) . ?
C73 C74 1.4046(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.4208(9) . ?
C75 C76 1.4117(9) . ?
C81 C86 1.4102(9) . ?
C81 C82 1.4211(9) . ?
C82 C83 1.4078(9) . ?
C83 C84 1.3855(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.3946(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.3813(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.4013(9) . ?
C91 C96 1.4128(9) . ?
C92 C93 1.4128(9) . ?
C93 C94 1.3870(9) . ?
C93 C103 1.4594(10) . ?
C94 C95 1.3996(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.3967(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.3972(9) . ?
C101 C106 1.4142(9) . ?
C102 C103 1.4153(9) . ?
C103 C104 1.3922(9) . ?
C104 C105 1.3989(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.3964(10) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C131 C136 1.3878(10) . ?
C131 C132 1.3903(10) . ?
C132 C133 1.3931(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.3889(12) . ?
C133 H133 0.9500 . ?
C134 C135 1.3886(13) . ?
C134 H134 0.9500 . ?
C135 C136 1.3939(11) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.3869(10) . ?
C141 C142 1.3891(10) . ?
C142 C143 1.3905(11) . ?
C142 H142 0.9500 . ?
C143 C144 1.3894(16) . ?
C143 H143 0.9500 . ?
C144 C145 1.3852(16) . ?
C144 H144 0.9500 . ?
C145 C146 1.3957(12) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C1S C2S 1.3885(11) . ?
C1S C3S 1.3906(11) 2_766 ?
C1S H1S 0.9500 . ?
C2S C3S 1.3864(11) . ?
C2S H2S 0.9500 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3814(15) . ?
C4S C6S 1.3831(15) 2 ?
C4S H4S 0.9500 . ?
C5S C6S 1.3909(15) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C71 B1 C61 114.30(6) . . ?
C71 B1 C91 115.89(6) . . ?
C61 B1 C91 129.81(6) . . ?
C75 B2 C81 114.53(6) . . ?
C75 B2 C101 115.61(6) . . ?
C81 B2 C101 129.86(6) . . ?
C26 N1 C42 125.22(6) . . ?
C26 N1 C52 124.91(6) . . ?
C42 N1 C52 109.52(6) . . ?
C22 N2 C16 123.95(6) . . ?
C22 N2 C111 118.40(6) . . ?
C16 N2 C111 117.60(6) . . ?
C24 N3 C32 123.88(6) . . ?
C24 N3 C121 118.36(6) . . ?
C32 N3 C121 117.76(6) . . ?
C12 C11 C16 117.15(6) . . ?
C12 C11 B3 124.32(7) . . ?
C16 C11 B3 118.52(6) . . ?
C13 C12 C11 122.95(7) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 118.60(7) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 120.75(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.48(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 118.78(6) . . ?
N2 C16 C11 121.37(6) . . ?
C15 C16 C11 119.85(6) . . ?
C26 C21 C22 115.31(6) . . ?
C26 C21 B3 122.56(6) . . ?
C22 C21 B3 122.13(6) . . ?
N2 C22 C23 120.04(6) . . ?
N2 C22 C21 118.45(6) . . ?
C23 C22 C21 121.48(6) . . ?
C22 C23 C24 120.24(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N3 C24 C23 119.95(6) . . ?
N3 C24 C25 118.72(6) . . ?
C23 C24 C25 121.32(6) . . ?
C26 C25 C24 115.37(6) . . ?
C26 C25 B4 122.42(6) . . ?
C24 C25 B4 122.22(6) . . ?
N1 C26 C25 117.13(6) . . ?
N1 C26 C21 116.67(6) . . ?
C25 C26 C21 126.19(6) . . ?
C36 C31 C32 116.74(6) . . ?
C36 C31 B4 124.19(6) . . ?
C32 C31 B4 119.05(6) . . ?
C33 C32 N3 118.22(6) . . ?
C33 C32 C31 120.36(6) . . ?
N3 C32 C31 121.42(6) . . ?
C34 C33 C32 120.55(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.35(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.00(7) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C31 122.97(7) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C42 C41 C46 113.11(6) . . ?
C42 C41 B3 114.60(6) . . ?
C46 C41 B3 132.21(6) . . ?
N1 C42 C41 124.53(6) . . ?
N1 C42 C43 108.81(6) . . ?
C41 C42 C43 126.63(6) . . ?
C44 C43 C42 117.63(7) . . ?
C44 C43 C53 135.95(7) . . ?
C42 C43 C53 106.40(6) . . ?
C43 C44 C45 118.19(7) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 122.28(7) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C41 122.16(7) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 H46 118.9 . . ?
C52 C51 C56 112.95(6) . . ?
C52 C51 B4 114.66(6) . . ?
C56 C51 B4 132.34(6) . . ?
N1 C52 C51 124.66(6) . . ?
N1 C52 C53 108.50(6) . . ?
C51 C52 C53 126.83(6) . . ?
C54 C53 C52 117.54(7) . . ?
C54 C53 C43 135.69(7) . . ?
C52 C53 C43 106.77(6) . . ?
C53 C54 C55 118.41(7) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 122.01(7) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C55 C56 C51 122.25(7) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
C112 C111 C116 120.77(7) . . ?
C112 C111 N2 119.64(7) . . ?
C116 C111 N2 119.58(6) . . ?
C111 C112 C113 119.10(8) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.53(8) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C115 C114 C113 120.03(8) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 119.84(8) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C111 C116 C115 119.71(7) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C122 C121 C126 120.62(8) . . ?
C122 C121 N3 119.99(8) . . ?
C126 C121 N3 119.38(7) . . ?
C121 C122 C123 118.69(12) . . ?
C121 C122 H122 120.7 . . ?
C123 C122 H122 120.7 . . ?
C124 C123 C122 120.53(11) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C125 C124 C123 120.17(9) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C126 119.96(12) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 C125 120.01(10) . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C21 B3 C11 114.57(6) . . ?
C21 B3 C41 115.82(6) . . ?
C11 B3 C41 129.52(6) . . ?
C25 B4 C31 114.50(6) . . ?
C25 B4 C51 115.86(6) . . ?
C31 B4 C51 129.61(6) . . ?
C76 N4 C92 125.21(6) . . ?
C76 N4 C102 125.05(6) . . ?
C92 N4 C102 109.74(5) . . ?
C72 N5 C62 123.78(6) . . ?
C72 N5 C131 117.81(6) . . ?
C62 N5 C131 118.41(5) . . ?
C74 N6 C82 124.04(6) . . ?
C74 N6 C141 117.82(6) . . ?
C82 N6 C141 118.09(6) . . ?
C66 C61 C62 116.76(6) . . ?
C66 C61 B1 124.07(6) . . ?
C62 C61 B1 119.17(6) . . ?
N5 C62 C63 118.59(6) . . ?
N5 C62 C61 121.33(6) . . ?
C63 C62 C61 120.08(6) . . ?
C64 C63 C62 120.50(7) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 120.69(7) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 118.69(7) . . ?
C66 C65 H65 120.7 . . ?
C64 C65 H65 120.7 . . ?
C65 C66 C61 123.24(7) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
C76 C71 C72 115.22(6) . . ?
C76 C71 B1 122.60(6) . . ?
C72 C71 B1 122.17(6) . . ?
N5 C72 C73 119.32(6) . . ?
N5 C72 C71 119.08(6) . . ?
C73 C72 C71 121.58(6) . . ?
C72 C73 C74 120.20(6) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
N6 C74 C73 119.26(6) . . ?
N6 C74 C75 118.96(6) . . ?
C73 C74 C75 121.76(6) . . ?
C76 C75 C74 115.00(6) . . ?
C76 C75 B2 122.87(6) . . ?
C74 C75 B2 122.12(6) . . ?
N4 C76 C75 116.86(6) . . ?
N4 C76 C71 116.94(6) . . ?
C75 C76 C71 126.19(6) . . ?
C86 C81 C82 116.97(6) . . ?
C86 C81 B2 124.16(6) . . ?
C82 C81 B2 118.86(6) . . ?
C83 C82 N6 118.48(6) . . ?
C83 C82 C81 120.15(6) . . ?
N6 C82 C81 121.36(6) . . ?
C84 C83 C82 120.35(7) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 120.70(7) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C86 C85 C84 118.82(7) . . ?
C86 C85 H85 120.6 . . ?
C84 C85 H85 120.6 . . ?
C85 C86 C81 123.00(7) . . ?
C85 C86 H86 118.5 . . ?
C81 C86 H86 118.5 . . ?
C92 C91 C96 112.82(6) . . ?
C92 C91 B1 114.75(6) . . ?
C96 C91 B1 132.42(6) . . ?
N4 C92 C91 124.57(6) . . ?
N4 C92 C93 108.54(6) . . ?
C91 C92 C93 126.89(6) . . ?
C94 C93 C92 117.35(6) . . ?
C94 C93 C103 135.83(6) . . ?
C92 C93 C103 106.78(6) . . ?
C93 C94 C95 118.59(6) . . ?
C93 C94 H94 120.7 . . ?
C95 C94 H94 120.7 . . ?
C96 C95 C94 121.96(7) . . ?
C96 C95 H95 119.0 . . ?
C94 C95 H95 119.0 . . ?
C95 C96 C91 122.35(7) . . ?
C95 C96 H96 118.8 . . ?
C91 C96 H96 118.8 . . ?
C102 C101 C106 113.02(6) . . ?
C102 C101 B2 114.89(6) . . ?
C106 C101 B2 132.09(6) . . ?
N4 C102 C101 124.71(6) . . ?
N4 C102 C103 108.53(6) . . ?
C101 C102 C103 126.75(6) . . ?
C104 C103 C102 117.52(6) . . ?
C104 C103 C93 136.08(6) . . ?
C102 C103 C93 106.40(6) . . ?
C103 C104 C105 118.23(6) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C106 C105 C104 122.21(6) . . ?
C106 C105 H105 118.9 . . ?
C104 C105 H105 118.9 . . ?
C105 C106 C101 122.26(6) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
C136 C131 C132 120.49(7) . . ?
C136 C131 N5 119.84(6) . . ?
C132 C131 N5 119.66(6) . . ?
C131 C132 C133 119.64(7) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C134 C133 C132 120.14(7) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C135 C134 C133 119.91(7) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.26(8) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 119.55(7) . . ?
C131 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?
C146 C141 C142 120.43(7) . . ?
C146 C141 N6 119.96(7) . . ?
C142 C141 N6 119.61(6) . . ?
C141 C142 C143 119.88(8) . . ?
C141 C142 H142 120.1 . . ?
C143 C142 H142 120.1 . . ?
C144 C143 C142 119.86(9) . . ?
C144 C143 H143 120.1 . . ?
C142 C143 H143 120.1 . . ?
C145 C144 C143 120.10(8) . . ?
C145 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C145 C146 120.22(8) . . ?
C144 C145 H145 119.9 . . ?
C146 C145 H145 119.9 . . ?
C141 C146 C145 119.43(8) . . ?
C141 C146 H146 120.3 . . ?
C145 C146 H146 120.3 . . ?
C2S C1S C3S 120.44(7) . 2_766 ?
C2S C1S H1S 119.8 . . ?
C3S C1S H1S 119.8 2_766 . ?
C3S C2S C1S 119.69(7) . . ?
C3S C2S H2S 120.2 . . ?
C1S C2S H2S 120.2 . . ?
C2S C3S C1S 119.87(7) . 2_766 ?
C2S C3S H3S 120.1 . . ?
C1S C3S H3S 120.1 2_766 . ?
C5S C4S C6S 119.75(9) . 2 ?
C5S C4S H4S 120.1 . . ?
C6S C4S H4S 120.1 2 . ?
C4S C5S C6S 120.17(9) . . ?
C4S C5S H5S 119.9 . . ?
C6S C5S H5S 119.9 . . ?
C4S C6S C5S 120.08(9) 2 . ?
C4S C6S H6S 120.0 2 . ?
C5S C6S H6S 120.0 . . ?

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
C16 C11 C12 C13 -2.81(11) . . . . ?
B3 C11 C12 C13 176.06(7) . . . . ?
C11 C12 C13 C14 -1.10(12) . . . . ?
C12 C13 C14 C15 2.65(12) . . . . ?
C13 C14 C15 C16 -0.18(12) . . . . ?
C22 N2 C16 C15 -176.67(6) . . . . ?
C111 N2 C16 C15 0.63(9) . . . . ?
C22 N2 C16 C11 3.60(10) . . . . ?
C111 N2 C16 C11 -179.11(6) . . . . ?
C14 C15 C16 N2 176.40(7) . . . . ?
C14 C15 C16 C11 -3.87(11) . . . . ?
C12 C11 C16 N2 -175.05(6) . . . . ?
B3 C11 C16 N2 6.02(10) . . . . ?
C12 C11 C16 C15 5.22(10) . . . . ?
B3 C11 C16 C15 -173.71(6) . . . . ?
C16 N2 C22 C23 173.41(6) . . . . ?
C111 N2 C22 C23 -3.86(10) . . . . ?
C16 N2 C22 C21 -8.34(10) . . . . ?
C111 N2 C22 C21 174.39(6) . . . . ?
C26 C21 C22 N2 -176.62(6) . . . . ?
B3 C21 C22 N2 3.23(10) . . . . ?
C26 C21 C22 C23 1.61(10) . . . . ?
B3 C21 C22 C23 -178.55(6) . . . . ?
N2 C22 C23 C24 179.28(6) . . . . ?
C21 C22 C23 C24 1.08(11) . . . . ?
C32 N3 C24 C23 -177.28(6) . . . . ?
C121 N3 C24 C23 1.87(10) . . . . ?
C32 N3 C24 C25 3.45(10) . . . . ?
C121 N3 C24 C25 -177.40(7) . . . . ?
C22 C23 C24 N3 178.10(6) . . . . ?
C22 C23 C24 C25 -2.65(11) . . . . ?
N3 C24 C25 C26 -179.41(6) . . . . ?
C23 C24 C25 C26 1.33(10) . . . . ?
N3 C24 C25 B4 0.83(10) . . . . ?
C23 C24 C25 B4 -178.43(6) . . . . ?
C42 N1 C26 C25 175.93(6) . . . . ?
C52 N1 C26 C25 3.46(10) . . . . ?
C42 N1 C26 C21 -3.19(10) . . . . ?
C52 N1 C26 C21 -175.67(6) . . . . ?
C24 C25 C26 N1 -177.39(6) . . . . ?
B4 C25 C26 N1 2.37(10) . . . . ?
C24 C25 C26 C21 1.64(10) . . . . ?
B4 C25 C26 C21 -178.60(6) . . . . ?
C22 C21 C26 N1 175.96(6) . . . . ?
B3 C21 C26 N1 -3.89(10) . . . . ?
C22 C21 C26 C25 -3.08(10) . . . . ?
B3 C21 C26 C25 177.08(6) . . . . ?
C24 N3 C32 C33 175.97(7) . . . . ?
C121 N3 C32 C33 -3.18(10) . . . . ?
C24 N3 C32 C31 -4.22(11) . . . . ?
C121 N3 C32 C31 176.63(7) . . . . ?
C36 C31 C32 C33 -0.97(10) . . . . ?
B4 C31 C32 C33 -179.62(7) . . . . ?
C36 C31 C32 N3 179.22(6) . . . . ?
B4 C31 C32 N3 0.57(10) . . . . ?
N3 C32 C33 C34 -179.90(7) . . . . ?
C31 C32 C33 C34 0.28(11) . . . . ?
C32 C33 C34 C35 0.44(12) . . . . ?
C33 C34 C35 C36 -0.43(12) . . . . ?
C34 C35 C36 C31 -0.33(12) . . . . ?
C32 C31 C36 C35 1.01(11) . . . . ?
B4 C31 C36 C35 179.58(7) . . . . ?
C26 N1 C42 C41 5.35(11) . . . . ?
C52 N1 C42 C41 178.81(6) . . . . ?
C26 N1 C42 C43 -172.78(6) . . . . ?
C52 N1 C42 C43 0.68(8) . . . . ?
C46 C41 C42 N1 -177.15(6) . . . . ?
B3 C41 C42 N1 -0.12(10) . . . . ?
C46 C41 C42 C43 0.64(10) . . . . ?
B3 C41 C42 C43 177.68(6) . . . . ?
N1 C42 C43 C44 178.14(6) . . . . ?
C41 C42 C43 C44 0.06(11) . . . . ?
N1 C42 C43 C53 -0.49(7) . . . . ?
C41 C42 C43 C53 -178.58(6) . . . . ?
C42 C43 C44 C45 -0.62(10) . . . . ?
C53 C43 C44 C45 177.50(7) . . . . ?
C43 C44 C45 C46 0.46(11) . . . . ?
C44 C45 C46 C41 0.30(11) . . . . ?
C42 C41 C46 C45 -0.80(10) . . . . ?
B3 C41 C46 C45 -177.16(7) . . . . ?
C26 N1 C52 C51 -6.12(11) . . . . ?
C42 N1 C52 C51 -179.60(6) . . . . ?
C26 N1 C52 C53 172.90(6) . . . . ?
C42 N1 C52 C53 -0.59(7) . . . . ?
C56 C51 C52 N1 -179.90(6) . . . . ?
B4 C51 C52 N1 2.35(10) . . . . ?
C56 C51 C52 C53 1.26(10) . . . . ?
B4 C51 C52 C53 -176.48(6) . . . . ?
N1 C52 C53 C54 -179.61(6) . . . . ?
C51 C52 C53 C54 -0.62(11) . . . . ?
N1 C52 C53 C43 0.27(7) . . . . ?
C51 C52 C53 C43 179.26(7) . . . . ?
C44 C43 C53 C54 1.72(15) . . . . ?
C42 C43 C53 C54 179.98(8) . . . . ?
C44 C43 C53 C52 -178.13(8) . . . . ?
C42 C43 C53 C52 0.14(7) . . . . ?
C52 C53 C54 C55 -0.33(10) . . . . ?
C43 C53 C54 C55 179.84(7) . . . . ?
C53 C54 C55 C56 0.51(11) . . . . ?
C54 C55 C56 C51 0.22(11) . . . . ?
C52 C51 C56 C55 -1.03(10) . . . . ?
B4 C51 C56 C55 176.20(7) . . . . ?
C22 N2 C111 C112 84.35(8) . . . . ?
C16 N2 C111 C112 -93.10(8) . . . . ?
C22 N2 C111 C116 -97.05(8) . . . . ?
C16 N2 C111 C116 85.51(8) . . . . ?
C116 C111 C112 C113 0.59(11) . . . . ?
N2 C111 C112 C113 179.18(7) . . . . ?
C111 C112 C113 C114 -1.61(13) . . . . ?
C112 C113 C114 C115 1.30(13) . . . . ?
C113 C114 C115 C116 0.03(13) . . . . ?
C112 C111 C116 C115 0.72(11) . . . . ?
N2 C111 C116 C115 -177.87(7) . . . . ?
C114 C115 C116 C111 -1.03(12) . . . . ?
C24 N3 C121 C122 -94.17(9) . . . . ?
C32 N3 C121 C122 85.04(9) . . . . ?
C24 N3 C121 C126 86.67(9) . . . . ?
C32 N3 C121 C126 -94.13(9) . . . . ?
C126 C121 C122 C123 -1.59(13) . . . . ?
N3 C121 C122 C123 179.25(8) . . . . ?
C121 C122 C123 C124 0.41(16) . . . . ?
C122 C123 C124 C125 0.59(17) . . . . ?
C123 C124 C125 C126 -0.41(16) . . . . ?
C122 C121 C126 C125 1.79(13) . . . . ?
N3 C121 C126 C125 -179.05(8) . . . . ?
C124 C125 C126 C121 -0.77(15) . . . . ?
C26 C21 B3 C11 -174.59(6) . . . . ?
C22 C21 B3 C11 5.58(9) . . . . ?
C26 C21 B3 C41 8.41(10) . . . . ?
C22 C21 B3 C41 -171.43(6) . . . . ?
C12 C11 B3 C21 171.15(6) . . . . ?
C16 C11 B3 C21 -10.00(9) . . . . ?
C12 C11 B3 C41 -12.35(11) . . . . ?
C16 C11 B3 C41 166.50(7) . . . . ?
C42 C41 B3 C21 -6.10(9) . . . . ?
C46 C41 B3 C21 170.22(7) . . . . ?
C42 C41 B3 C11 177.43(7) . . . . ?
C46 C41 B3 C11 -6.25(12) . . . . ?
C26 C25 B4 C31 176.30(6) . . . . ?
C24 C25 B4 C31 -3.96(10) . . . . ?
C26 C25 B4 C51 -5.43(10) . . . . ?
C24 C25 B4 C51 174.31(6) . . . . ?
C36 C31 B4 C25 -175.36(6) . . . . ?
C32 C31 B4 C25 3.19(9) . . . . ?
C36 C31 B4 C51 6.67(12) . . . . ?
C32 C31 B4 C51 -174.79(7) . . . . ?
C52 C51 B4 C25 2.96(9) . . . . ?
C56 C51 B4 C25 -174.23(7) . . . . ?
C52 C51 B4 C31 -179.08(7) . . . . ?
C56 C51 B4 C31 3.73(13) . . . . ?
C71 B1 C61 C66 -176.01(6) . . . . ?
C91 B1 C61 C66 4.00(11) . . . . ?
C71 B1 C61 C62 3.38(9) . . . . ?
C91 B1 C61 C62 -176.62(7) . . . . ?
C72 N5 C62 C63 177.79(6) . . . . ?
C131 N5 C62 C63 -2.92(9) . . . . ?
C72 N5 C62 C61 -1.87(10) . . . . ?
C131 N5 C62 C61 177.42(6) . . . . ?
C66 C61 C62 N5 177.30(6) . . . . ?
B1 C61 C62 N5 -2.12(10) . . . . ?
C66 C61 C62 C63 -2.35(10) . . . . ?
B1 C61 C62 C63 178.22(6) . . . . ?
N5 C62 C63 C64 -177.88(6) . . . . ?
C61 C62 C63 C64 1.78(11) . . . . ?
C62 C63 C64 C65 0.04(11) . . . . ?
C63 C64 C65 C66 -1.17(11) . . . . ?
C64 C65 C66 C61 0.51(12) . . . . ?
C62 C61 C66 C65 1.24(11) . . . . ?
B1 C61 C66 C65 -179.36(7) . . . . ?
C61 B1 C71 C76 -179.79(6) . . . . ?
C91 B1 C71 C76 0.21(9) . . . . ?
C61 B1 C71 C72 -1.06(9) . . . . ?
C91 B1 C71 C72 178.93(6) . . . . ?
C62 N5 C72 C73 -177.23(6) . . . . ?
C131 N5 C72 C73 3.47(9) . . . . ?
C62 N5 C72 C71 4.29(10) . . . . ?
C131 N5 C72 C71 -175.01(6) . . . . ?
C76 C71 C72 N5 176.19(6) . . . . ?
B1 C71 C72 N5 -2.63(10) . . . . ?
C76 C71 C72 C73 -2.26(9) . . . . ?
B1 C71 C72 C73 178.93(6) . . . . ?
N5 C72 C73 C74 -176.43(6) . . . . ?
C71 C72 C73 C74 2.01(10) . . . . ?
C82 N6 C74 C73 178.42(6) . . . . ?
C141 N6 C74 C73 -4.21(9) . . . . ?
C82 N6 C74 C75 -2.99(10) . . . . ?
C141 N6 C74 C75 174.38(6) . . . . ?
C72 C73 C74 N6 177.60(6) . . . . ?
C72 C73 C74 C75 -0.95(10) . . . . ?
N6 C74 C75 C76 -178.28(6) . . . . ?
C73 C74 C75 C76 0.27(9) . . . . ?
N6 C74 C75 B2 0.44(10) . . . . ?
C73 C74 C75 B2 178.99(6) . . . . ?
C81 B2 C75 C76 -178.95(6) . . . . ?
C101 B2 C75 C76 0.85(9) . . . . ?
C81 B2 C75 C74 2.43(9) . . . . ?
C101 B2 C75 C74 -177.77(6) . . . . ?
C92 N4 C76 C75 179.45(6) . . . . ?
C102 N4 C76 C75 -0.35(9) . . . . ?
C92 N4 C76 C71 -1.44(9) . . . . ?
C102 N4 C76 C71 178.76(6) . . . . ?
C74 C75 C76 N4 178.33(6) . . . . ?
B2 C75 C76 N4 -0.38(9) . . . . ?
C74 C75 C76 C71 -0.68(10) . . . . ?
B2 C75 C76 C71 -179.39(6) . . . . ?
C72 C71 C76 N4 -177.37(6) . . . . ?
B1 C71 C76 N4 1.44(9) . . . . ?
C72 C71 C76 C75 1.65(10) . . . . ?
B1 C71 C76 C75 -179.54(6) . . . . ?
C75 B2 C81 C86 177.82(6) . . . . ?
C101 B2 C81 C86 -1.94(11) . . . . ?
C75 B2 C81 C82 -3.04(9) . . . . ?
C101 B2 C81 C82 177.20(6) . . . . ?
C74 N6 C82 C83 -178.17(6) . . . . ?
C141 N6 C82 C83 4.47(9) . . . . ?
C74 N6 C82 C81 2.31(10) . . . . ?
C141 N6 C82 C81 -175.04(6) . . . . ?
C86 C81 C82 C83 0.60(10) . . . . ?
B2 C81 C82 C83 -178.60(6) . . . . ?
C86 C81 C82 N6 -179.89(6) . . . . ?
B2 C81 C82 N6 0.91(10) . . . . ?
N6 C82 C83 C84 179.70(7) . . . . ?
C81 C82 C83 C84 -0.77(11) . . . . ?
C82 C83 C84 C85 0.48(12) . . . . ?
C83 C84 C85 C86 -0.03(12) . . . . ?
C84 C85 C86 C81 -0.13(12) . . . . ?
C82 C81 C86 C85 -0.15(11) . . . . ?
B2 C81 C86 C85 179.00(7) . . . . ?
C71 B1 C91 C92 -1.89(9) . . . . ?
C61 B1 C91 C92 178.10(6) . . . . ?
C71 B1 C91 C96 177.99(7) . . . . ?
C61 B1 C91 C96 -2.02(12) . . . . ?
C76 N4 C92 C91 -0.45(10) . . . . ?
C102 N4 C92 C91 179.37(6) . . . . ?
C76 N4 C92 C93 -179.60(6) . . . . ?
C102 N4 C92 C93 0.23(7) . . . . ?
C96 C91 C92 N4 -177.79(6) . . . . ?
B1 C91 C92 N4 2.12(9) . . . . ?
C96 C91 C92 C93 1.19(10) . . . . ?
B1 C91 C92 C93 -178.90(6) . . . . ?
N4 C92 C93 C94 177.11(6) . . . . ?
C91 C92 C93 C94 -2.01(10) . . . . ?
N4 C92 C93 C103 -0.80(7) . . . . ?
C91 C92 C93 C103 -179.92(6) . . . . ?
C92 C93 C94 C95 1.08(10) . . . . ?
C103 C93 C94 C95 178.21(7) . . . . ?
C93 C94 C95 C96 0.42(11) . . . . ?
C94 C95 C96 C91 -1.27(12) . . . . ?
C92 C91 C96 C95 0.47(10) . . . . ?
B1 C91 C96 C95 -179.42(7) . . . . ?
C75 B2 C101 C102 -0.63(8) . . . . ?
C81 B2 C101 C102 179.14(6) . . . . ?
C75 B2 C101 C106 179.06(7) . . . . ?
C81 B2 C101 C106 -1.18(12) . . . . ?
C76 N4 C102 C101 0.56(10) . . . . ?
C92 N4 C102 C101 -179.26(6) . . . . ?
C76 N4 C102 C103 -179.71(6) . . . . ?
C92 N4 C102 C103 0.46(7) . . . . ?
C106 C101 C102 N4 -179.76(6) . . . . ?
B2 C101 C102 N4 -0.01(9) . . . . ?
C106 C101 C102 C103 0.56(10) . . . . ?
B2 C101 C102 C103 -179.69(6) . . . . ?
N4 C102 C103 C104 179.12(6) . . . . ?
C101 C102 C103 C104 -1.16(10) . . . . ?
N4 C102 C103 C93 -0.94(7) . . . . ?
C101 C102 C103 C93 178.78(6) . . . . ?
C94 C93 C103 C104 3.65(14) . . . . ?
C92 C93 C103 C104 -179.01(8) . . . . ?
C94 C93 C103 C102 -176.27(8) . . . . ?
C92 C93 C103 C102 1.06(7) . . . . ?
C102 C103 C104 C105 1.07(10) . . . . ?
C93 C103 C104 C105 -178.86(7) . . . . ?
C103 C104 C105 C106 -0.52(11) . . . . ?
C104 C105 C106 C101 -0.07(11) . . . . ?
C102 C101 C106 C105 0.07(10) . . . . ?
B2 C101 C106 C105 -179.62(7) . . . . ?
C72 N5 C131 C136 -95.70(8) . . . . ?
C62 N5 C131 C136 84.96(8) . . . . ?
C72 N5 C131 C132 84.36(8) . . . . ?
C62 N5 C131 C132 -94.98(8) . . . . ?
C136 C131 C132 C133 -0.63(11) . . . . ?
N5 C131 C132 C133 179.30(7) . . . . ?
C131 C132 C133 C134 -0.07(12) . . . . ?
C132 C133 C134 C135 0.42(13) . . . . ?
C133 C134 C135 C136 -0.07(14) . . . . ?
C132 C131 C136 C135 0.99(12) . . . . ?
N5 C131 C136 C135 -178.95(8) . . . . ?
C134 C135 C136 C131 -0.63(14) . . . . ?
C74 N6 C141 C146 96.29(8) . . . . ?
C82 N6 C141 C146 -86.18(8) . . . . ?
C74 N6 C141 C142 -84.24(8) . . . . ?
C82 N6 C141 C142 93.28(8) . . . . ?
C146 C141 C142 C143 2.54(12) . . . . ?
N6 C141 C142 C143 -176.92(7) . . . . ?
C141 C142 C143 C144 0.06(13) . . . . ?
C142 C143 C144 C145 -2.21(14) . . . . ?
C143 C144 C145 C146 1.78(14) . . . . ?
C142 C141 C146 C145 -2.97(11) . . . . ?
N6 C141 C146 C145 176.49(7) . . . . ?
C144 C145 C146 C141 0.81(13) . . . . ?
C3S C1S C2S C3S 0.02(14) 2_766 . . . ?
C1S C2S C3S C1S -0.03(14) . . . 2_766 ?
C6S C4S C5S C6S -0.23(15) 2 . . . ?
C4S C5S C6S C4S 0.23(15) . . . 2 ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_wa3400-P24
_database_code_depnum_ccdc_archive 'CCDC 2338850'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

_vrf_PLAT910_wa3400-P24          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
_vrf_PLAT911_wa3400-P24          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        310 Report
RESPONSE: These reflections are hidden by the beamstop.
;
_vrf_PLAT029_wa3400-P24          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.961 Why?  
RESPONSE: Unfortunately, the P24 beamline setup does not allow to collect 
100% of the data for triclinic crystals due to several simitations for the 
setting angles and quite wide gaps between the chips in the Lambda 7.5M CdTe 
detector.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H36 B3 N3, 2(C H Cl3)'
_chemical_formula_sum            'C53 H38 B3 Cl6 N3'
_chemical_formula_weight         961.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0007 0.0007 '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 0.0003 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0817 0.0785 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7063(9)
_cell_length_b                   13.7794(11)
_cell_length_c                   15.4494(12)
_cell_angle_alpha                114.175(8)
_cell_angle_beta                 101.129(6)
_cell_angle_gamma                103.186(7)
_cell_volume                     2274.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    601
_cell_measurement_theta_min      4.1560
_cell_measurement_theta_max      26.0580

_exptl_crystal_description       'elongated prism'
_exptl_crystal_colour            brownish-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_T_min  0.60582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.500
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device       
'DESY Petra3 P24 beamline, Huber diffractometer, Lambda 7.5M CdTe'
_diffrn_detector_area_resol_mean 18.2
_diffrn_measurement_method       'φ scans'
_diffrn_detector                 
'X-Spectrum Lambda 7.5M CdTe photon-counting detector'
_diffrn_reflns_number            46742
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         17.977
_diffrn_reflns_theta_full        17.458
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             8606
_reflns_number_gt                7127
_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       'P24 beamline local software'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr online tools'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1642P)²+1.8586P] 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         8606
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2472
_refine_ls_wR_factor_gt          0.2399
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_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 B 0.7442(3) 0.2867(3) 0.6962(2) 0.0298(6) Uani 1 1 d . . . . .
B2 B 0.4294(2) 0.3740(2) 0.8347(2) 0.0255(6) Uani 1 1 d . . . . .
B3 B 0.5905(3) 0.5829(2) 0.6580(2) 0.0283(6) Uani 1 1 d . . . . .
N1 N 0.58622(18) 0.41481(18) 0.72744(16) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.32714(19) 0.54258(18) 0.90797(17) 0.0266(5) Uani 1 1 d . . . . .
N3 N 0.4491(2) 0.7152(2) 0.71531(19) 0.0327(5) Uani 1 1 d . . . . .
C11 C 0.6315(2) 0.2433(2) 0.71056(19) 0.0276(5) Uani 1 1 d . . . . .
C12 C 0.5638(2) 0.3145(2) 0.73731(18) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.4764(2) 0.2834(2) 0.77555(19) 0.0244(5) Uani 1 1 d . . . . .
C14 C 0.4408(2) 0.1726(2) 0.7620(2) 0.0283(6) Uani 1 1 d . . . . .
H14 H 0.376081 0.148191 0.779800 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4966(2) 0.0971(2) 0.7236(2) 0.0316(6) Uani 1 1 d . . . . .
H15 H 0.467928 0.020877 0.710717 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5950(2) 0.1365(2) 0.7048(2) 0.0312(6) Uani 1 1 d . . . . .
H16 H 0.639729 0.089280 0.687325 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7608(2) 0.3944(2) 0.6868(2) 0.0319(6) Uani 1 1 d . . . . .
C22 C 0.6762(2) 0.4460(2) 0.6907(2) 0.0274(5) Uani 1 1 d . . . . .
C23 C 0.6834(2) 0.5289(2) 0.6581(2) 0.0310(6) Uani 1 1 d . . . . .
C24 C 0.7821(3) 0.5671(3) 0.6364(3) 0.0401(7) Uani 1 1 d . . . . .
H24 H 0.788868 0.625016 0.617345 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8699(3) 0.5240(3) 0.6416(3) 0.0485(8) Uani 1 1 d . . . . .
H25 H 0.937559 0.554363 0.630008 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8569(3) 0.4371(3) 0.6636(3) 0.0429(7) Uani 1 1 d . . . . .
H26 H 0.914780 0.403864 0.663275 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3646(2) 0.3761(2) 0.90956(19) 0.0261(5) Uani 1 1 d . . . . .
C32 C 0.3160(2) 0.4624(2) 0.94290(19) 0.0251(5) Uani 1 1 d . . . . .
C33 C 0.2560(2) 0.4694(2) 1.0116(2) 0.0292(6) Uani 1 1 d . . . . .
H33 H 0.223743 0.527407 1.033359 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2441(2) 0.3922(2) 1.0472(2) 0.0322(6) Uani 1 1 d . . . . .
H34 H 0.201538 0.395879 1.091993 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2939(3) 0.3086(2) 1.0183(2) 0.0349(6) Uani 1 1 d . . . . .
H35 H 0.286631 0.256376 1.044023 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3537(2) 0.3027(2) 0.9517(2) 0.0303(6) Uani 1 1 d . . . . .
H36 H 0.388944 0.246771 0.933667 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4496(2) 0.4723(2) 0.81336(19) 0.0254(5) Uani 1 1 d . . . . .
C42 C 0.3917(2) 0.5511(2) 0.8469(2) 0.0266(5) Uani 1 1 d . . . . .
C43 C 0.3946(2) 0.6339(2) 0.8173(2) 0.0313(6) Uani 1 1 d . . . . .
H43 H 0.357071 0.686721 0.841775 0.038 Uiso 1 1 calc R U . . .
C44 C 0.4532(2) 0.6379(2) 0.7514(2) 0.0292(6) Uani 1 1 d . . . . .
C45 C 0.5196(2) 0.5669(2) 0.72070(19) 0.0262(5) Uani 1 1 d . . . . .
C46 C 0.5178(2) 0.4856(2) 0.75429(19) 0.0244(5) Uani 1 1 d . . . . .
C51 C 0.5685(2) 0.6580(2) 0.6095(2) 0.0310(6) Uani 1 1 d . . . . .
C52 C 0.4981(2) 0.7222(2) 0.6430(2) 0.0315(6) Uani 1 1 d . . . . .
C53 C 0.4759(3) 0.7939(2) 0.6034(2) 0.0360(6) Uani 1 1 d . . . . .
H53 H 0.427539 0.835579 0.624989 0.043 Uiso 1 1 calc R U . . .
C54 C 0.5237(3) 0.8036(3) 0.5337(2) 0.0394(7) Uani 1 1 d . . . . .
H54 H 0.510471 0.854240 0.509259 0.047 Uiso 1 1 calc R U . . .
C55 C 0.5915(3) 0.7403(3) 0.4984(2) 0.0382(7) Uani 1 1 d . . . . .
H55 H 0.623704 0.746814 0.449582 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6113(3) 0.6680(3) 0.5352(2) 0.0355(6) Uani 1 1 d . . . . .
H56 H 0.655548 0.623142 0.509128 0.043 Uiso 1 1 calc R U . . .
C61 C 0.8391(2) 0.2295(2) 0.6929(2) 0.0303(6) Uani 1 1 d . . . . .
C62 C 0.9328(2) 0.2745(2) 0.7800(2) 0.0300(6) Uani 1 1 d . . . . .
C63 C 1.0210(3) 0.2310(3) 0.7793(2) 0.0350(6) Uani 1 1 d . . . . .
H63 H 1.083372 0.262367 0.839083 0.042 Uiso 1 1 calc R U . . .
C64 C 1.0199(3) 0.1418(3) 0.6922(2) 0.0385(7) Uani 1 1 d . . . . .
C65 C 0.9270(3) 0.0965(3) 0.6062(2) 0.0393(7) Uani 1 1 d . . . . .
H65 H 0.924707 0.035205 0.546589 0.047 Uiso 1 1 calc R U . . .
C66 C 0.8368(3) 0.1386(3) 0.6049(2) 0.0351(6) Uani 1 1 d . . . . .
C67 C 0.9367(3) 0.3695(3) 0.8774(2) 0.0351(6) Uani 1 1 d . . . . .
H67A H 0.871137 0.343707 0.896898 0.053 Uiso 1 1 calc R U . . .
H67B H 0.933927 0.435121 0.868032 0.053 Uiso 1 1 calc R U . . .
H67C H 1.007590 0.390873 0.930131 0.053 Uiso 1 1 calc R U . . .
C68 C 1.1179(3) 0.0972(3) 0.6934(3) 0.0544(10) Uani 1 1 d . . . . .
H68A H 1.181401 0.146843 0.687065 0.082 Uiso 1 1 calc R U . . .
H68B H 1.092937 0.020535 0.637191 0.082 Uiso 1 1 calc R U . . .
H68C H 1.143117 0.095406 0.756599 0.082 Uiso 1 1 calc R U . . .
C69 C 0.7382(3) 0.0871(3) 0.5086(2) 0.0482(8) Uani 1 1 d . . . . .
H69A H 0.761661 0.114799 0.463642 0.072 Uiso 1 1 calc R U . . .
H69B H 0.673074 0.108797 0.523774 0.072 Uiso 1 1 calc R U . . .
H69C H 0.716234 0.004423 0.475942 0.072 Uiso 1 1 calc R U . . .
C71 C 0.2635(2) 0.6196(2) 0.9340(2) 0.0273(5) Uani 1 1 d . . . . .
C72 C 0.1541(2) 0.5886(2) 0.8728(2) 0.0331(6) Uani 1 1 d . . . . .
H72 H 0.118507 0.515484 0.816152 0.040 Uiso 1 1 calc R U . . .
C73 C 0.0958(3) 0.6662(3) 0.8952(2) 0.0401(7) Uani 1 1 d . . . . .
H73 H 0.021027 0.646459 0.852802 0.048 Uiso 1 1 calc R U . . .
C74 C 0.1472(3) 0.7711(3) 0.9787(2) 0.0403(7) Uani 1 1 d . . . . .
H74 H 0.107249 0.823268 0.994035 0.048 Uiso 1 1 calc R U . . .
C75 C 0.2573(3) 0.8013(3) 1.0410(2) 0.0390(7) Uani 1 1 d . . . . .
H75 H 0.292271 0.873753 1.098488 0.047 Uiso 1 1 calc R U . . .
C76 C 0.3160(3) 0.7251(2) 1.0188(2) 0.0329(6) Uani 1 1 d . . . . .
H76 H 0.390906 0.744877 1.061049 0.039 Uiso 1 1 calc R U . . .
C81 C 0.3893(3) 0.7928(3) 0.7549(3) 0.0423(8) Uani 1 1 d . . . . .
C82 C 0.2736(4) 0.7610(4) 0.7105(4) 0.0718(13) Uani 1 1 d . . . . .
H82 H 0.231484 0.688891 0.653887 0.086 Uiso 1 1 calc R U . . .
C83 C 0.2200(5) 0.8399(6) 0.7524(6) 0.096(2) Uani 1 1 d . . . . .
H83 H 0.140288 0.820213 0.722857 0.115 Uiso 1 1 calc R U . . .
C84 C 0.2790(6) 0.9432(5) 0.8339(5) 0.0879(19) Uani 1 1 d . . . . .
H84 H 0.240506 0.994299 0.860583 0.106 Uiso 1 1 calc R U . . .
C85 C 0.3927(6) 0.9729(4) 0.8767(4) 0.0780(17) Uani 1 1 d . . . . .
H85 H 0.433791 1.045045 0.933466 0.094 Uiso 1 1 calc R U . . .
C86 C 0.4510(4) 0.8975(3) 0.8379(3) 0.0514(9) Uani 1 1 d . . . . .
H86 H 0.530731 0.918171 0.867986 0.062 Uiso 1 1 calc R U . . .
C1S C 0.8263(4) -0.1197(3) 0.7977(4) 0.0628(11) Uani 1 1 d . . . . .
H1S H 0.772135 -0.190777 0.737262 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84877(17) -0.01083(12) 0.76555(11) 0.0960(5) Uani 1 1 d . . . . .
Cl2 Cl 0.95229(13) -0.14341(14) 0.83454(14) 0.1069(6) Uani 1 1 d . . . . .
Cl3 Cl 0.76286(14) -0.08865(12) 0.89115(13) 0.0895(5) Uani 1 1 d . . . . .
C2S C 0.0751(4) 0.2959(3) 0.5513(3) 0.0560(9) Uani 1 1 d . . . . .
H2S H 0.010733 0.265076 0.571838 0.067 Uiso 0.55 1 calc R U P A 1
H2SA H 0.047206 0.268770 0.596510 0.067 Uiso 0.45 1 calc R U P B 2
Cl4 Cl 0.0820(4) 0.1899(5) 0.4443(3) 0.0668(10) Uani 0.55 1 d . . P C 1
Cl6 Cl 0.0607(4) 0.4077(3) 0.5343(3) 0.1151(14) Uani 0.55 1 d . . P C 1
Cl8 Cl 0.20949(17) 0.3472(2) 0.64798(14) 0.0740(6) Uani 0.55 1 d . . P C 1
Cl5 Cl -0.0464(3) 0.3026(4) 0.4687(2) 0.1011(12) Uani 0.45 1 d . . P C 2
Cl7 Cl 0.1712(3) 0.4280(2) 0.62141(19) 0.0897(11) Uani 0.45 1 d . . P C 2
Cl9 Cl 0.1189(6) 0.1977(6) 0.4731(6) 0.107(2) Uani 0.45 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.516(4) . ?
B1 C21 1.521(4) . ?
B1 C61 1.582(4) . ?
B2 C41 1.499(4) . ?
B2 C31 1.538(4) . ?
B2 C13 1.538(4) . ?
B3 C45 1.490(4) . ?
B3 C23 1.532(4) . ?
B3 C51 1.548(4) . ?
N1 C12 1.423(3) . ?
N1 C22 1.429(3) . ?
N1 C46 1.440(3) . ?
N2 C42 1.386(3) . ?
N2 C32 1.406(3) . ?
N2 C71 1.453(3) . ?
N3 C44 1.396(3) . ?
N3 C52 1.405(4) . ?
N3 C81 1.454(4) . ?
C11 C16 1.399(4) . ?
C11 C12 1.436(3) . ?
C12 C13 1.417(4) . ?
C13 C14 1.403(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.408(4) . ?
C21 C22 1.416(4) . ?
C22 C23 1.416(4) . ?
C23 C24 1.403(4) . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.357(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.406(4) . ?
C31 C32 1.420(4) . ?
C32 C33 1.406(4) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.409(4) . ?
C41 C42 1.429(3) . ?
C42 C43 1.389(4) . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.430(4) . ?
C45 C46 1.413(4) . ?
C51 C56 1.403(4) . ?
C51 C52 1.419(4) . ?
C52 C53 1.409(4) . ?
C53 C54 1.371(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.405(4) . ?
C61 C66 1.411(4) . ?
C62 C63 1.387(4) . ?
C62 C67 1.519(4) . ?
C63 C64 1.396(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(4) . ?
C64 C68 1.509(4) . ?
C65 C66 1.399(4) . ?
C65 H65 0.9500 . ?
C66 C69 1.515(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.378(4) . ?
C71 C76 1.391(4) . ?
C72 C73 1.403(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.376(6) . ?
C81 C86 1.385(6) . ?
C82 C83 1.413(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.362(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.354(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.414(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C1S Cl3 1.736(5) . ?
C1S Cl2 1.741(4) . ?
C1S Cl1 1.747(5) . ?
C1S H1S 1.0000 . ?
C2S Cl7 1.685(5) . ?
C2S Cl9 1.693(8) . ?
C2S Cl6 1.709(5) . ?
C2S Cl4 1.735(6) . ?
C2S Cl8 1.802(5) . ?
C2S Cl5 1.851(5) . ?
C2S H2S 1.0000 . ?
C2S H2SA 1.0000 . ?

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
C11 B1 C21 113.7(2) . . ?
C11 B1 C61 124.8(3) . . ?
C21 B1 C61 121.5(3) . . ?
C41 B2 C31 117.0(2) . . ?
C41 B2 C13 113.6(2) . . ?
C31 B2 C13 129.3(2) . . ?
C45 B3 C23 113.7(2) . . ?
C45 B3 C51 117.3(2) . . ?
C23 B3 C51 128.8(3) . . ?
C12 N1 C22 120.5(2) . . ?
C12 N1 C46 120.0(2) . . ?
C22 N1 C46 119.5(2) . . ?
C42 N2 C32 124.6(2) . . ?
C42 N2 C71 117.1(2) . . ?
C32 N2 C71 118.3(2) . . ?
C44 N3 C52 124.4(2) . . ?
C44 N3 C81 117.5(2) . . ?
C52 N3 C81 118.1(2) . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 B1 120.8(2) . . ?
C12 C11 B1 120.5(2) . . ?
C13 C12 N1 121.2(2) . . ?
C13 C12 C11 118.3(2) . . ?
N1 C12 C11 120.4(2) . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 B2 122.9(2) . . ?
C12 C13 B2 118.8(2) . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C11 122.4(2) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 B1 119.2(3) . . ?
C22 C21 B1 121.4(3) . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 N1 120.0(2) . . ?
C23 C22 N1 121.2(2) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 B3 121.8(3) . . ?
C22 C23 B3 119.7(2) . . ?
C25 C24 C23 122.8(3) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C21 122.3(3) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C36 C31 C32 116.8(2) . . ?
C36 C31 B2 125.5(2) . . ?
C32 C31 B2 117.7(2) . . ?
N2 C32 C33 118.7(2) . . ?
N2 C32 C31 120.6(2) . . ?
C33 C32 C31 120.6(2) . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C31 122.7(3) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C46 C41 C42 118.0(2) . . ?
C46 C41 B2 122.2(2) . . ?
C42 C41 B2 119.7(2) . . ?
N2 C42 C43 118.6(2) . . ?
N2 C42 C41 119.4(2) . . ?
C43 C42 C41 121.9(2) . . ?
C44 C43 C42 118.7(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 N3 118.9(2) . . ?
C43 C44 C45 122.1(2) . . ?
N3 C44 C45 119.0(2) . . ?
C46 C45 C44 117.9(2) . . ?
C46 C45 B3 122.3(2) . . ?
C44 C45 B3 119.8(2) . . ?
C41 C46 C45 121.0(2) . . ?
C41 C46 N1 119.4(2) . . ?
C45 C46 N1 119.5(2) . . ?
C56 C51 C52 117.1(3) . . ?
C56 C51 B3 126.0(3) . . ?
C52 C51 B3 116.9(3) . . ?
N3 C52 C53 118.9(3) . . ?
N3 C52 C51 121.0(2) . . ?
C53 C52 C51 120.1(3) . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 119.2(3) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C51 122.5(3) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
C62 C61 C66 118.4(2) . . ?
C62 C61 B1 118.7(2) . . ?
C66 C61 B1 122.9(2) . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 C67 119.1(3) . . ?
C61 C62 C67 120.1(2) . . ?
C62 C63 C64 121.2(3) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C65 C64 C63 118.2(3) . . ?
C65 C64 C68 121.8(3) . . ?
C63 C64 C68 120.0(3) . . ?
C64 C65 C66 121.7(3) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 119.7(3) . . ?
C65 C66 C69 119.6(3) . . ?
C61 C66 C69 120.7(3) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C76 121.3(2) . . ?
C72 C71 N2 119.6(2) . . ?
C76 C71 N2 119.1(2) . . ?
C71 C72 C73 119.2(3) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.4(3) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C76 C75 C74 119.9(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C71 C76 C75 119.1(3) . . ?
C71 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C82 C81 C86 121.7(3) . . ?
C82 C81 N3 119.8(3) . . ?
C86 C81 N3 118.6(3) . . ?
C81 C82 C83 117.2(5) . . ?
C81 C82 H82 121.4 . . ?
C83 C82 H82 121.4 . . ?
C84 C83 C82 122.1(6) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C85 C84 C83 119.8(4) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.7(5) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C81 C86 C85 118.6(5) . . ?
C81 C86 H86 120.7 . . ?
C85 C86 H86 120.7 . . ?
Cl3 C1S Cl2 111.1(3) . . ?
Cl3 C1S Cl1 109.5(2) . . ?
Cl2 C1S Cl1 111.9(3) . . ?
Cl3 C1S H1S 108.0 . . ?
Cl2 C1S H1S 108.0 . . ?
Cl1 C1S H1S 108.0 . . ?
Cl7 C2S Cl9 116.6(4) . . ?
Cl6 C2S Cl4 111.6(3) . . ?
Cl6 C2S Cl8 107.2(3) . . ?
Cl4 C2S Cl8 106.8(3) . . ?
Cl7 C2S Cl5 107.7(3) . . ?
Cl9 C2S Cl5 105.1(3) . . ?
Cl6 C2S H2S 110.4 . . ?
Cl4 C2S H2S 110.4 . . ?
Cl8 C2S H2S 110.4 . . ?
Cl7 C2S H2SA 109.1 . . ?
Cl9 C2S H2SA 109.1 . . ?
Cl5 C2S H2SA 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 B1 C11 C16 169.9(2) . . . . ?
C61 B1 C11 C16 -11.1(4) . . . . ?
C21 B1 C11 C12 -14.5(4) . . . . ?
C61 B1 C11 C12 164.4(2) . . . . ?
C22 N1 C12 C13 178.7(2) . . . . ?
C46 N1 C12 C13 -1.5(3) . . . . ?
C22 N1 C12 C11 0.1(3) . . . . ?
C46 N1 C12 C11 179.9(2) . . . . ?
C16 C11 C12 C13 12.2(4) . . . . ?
B1 C11 C12 C13 -163.5(2) . . . . ?
C16 C11 C12 N1 -169.2(2) . . . . ?
B1 C11 C12 N1 15.2(4) . . . . ?
N1 C12 C13 C14 165.4(2) . . . . ?
C11 C12 C13 C14 -15.9(4) . . . . ?
N1 C12 C13 B2 -17.8(3) . . . . ?
C11 C12 C13 B2 160.9(2) . . . . ?
C41 B2 C13 C14 -161.8(2) . . . . ?
C31 B2 C13 C14 17.2(4) . . . . ?
C41 B2 C13 C12 21.6(3) . . . . ?
C31 B2 C13 C12 -159.4(3) . . . . ?
C12 C13 C14 C15 7.8(4) . . . . ?
B2 C13 C14 C15 -168.9(3) . . . . ?
C13 C14 C15 C16 4.4(4) . . . . ?
C14 C15 C16 C11 -8.5(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
B1 C11 C16 C15 175.8(3) . . . . ?
C11 B1 C21 C26 -173.9(3) . . . . ?
C61 B1 C21 C26 7.1(4) . . . . ?
C11 B1 C21 C22 -0.4(4) . . . . ?
C61 B1 C21 C22 -179.4(3) . . . . ?
C26 C21 C22 C23 8.3(4) . . . . ?
B1 C21 C22 C23 -165.2(3) . . . . ?
C26 C21 C22 N1 -171.3(3) . . . . ?
B1 C21 C22 N1 15.2(4) . . . . ?
C12 N1 C22 C21 -15.4(4) . . . . ?
C46 N1 C22 C21 164.8(2) . . . . ?
C12 N1 C22 C23 165.0(2) . . . . ?
C46 N1 C22 C23 -14.8(4) . . . . ?
C21 C22 C23 C24 -8.5(4) . . . . ?
N1 C22 C23 C24 171.1(3) . . . . ?
C21 C22 C23 B3 177.8(3) . . . . ?
N1 C22 C23 B3 -2.6(4) . . . . ?
C45 B3 C23 C24 -156.2(3) . . . . ?
C51 B3 C23 C24 18.3(5) . . . . ?
C45 B3 C23 C22 17.2(4) . . . . ?
C51 B3 C23 C22 -168.3(3) . . . . ?
C22 C23 C24 C25 2.7(5) . . . . ?
B3 C23 C24 C25 176.3(3) . . . . ?
C23 C24 C25 C26 3.5(6) . . . . ?
C24 C25 C26 C21 -3.8(6) . . . . ?
C22 C21 C26 C25 -2.1(5) . . . . ?
B1 C21 C26 C25 171.5(3) . . . . ?
C41 B2 C31 C36 -168.9(2) . . . . ?
C13 B2 C31 C36 12.1(4) . . . . ?
C41 B2 C31 C32 8.0(4) . . . . ?
C13 B2 C31 C32 -171.0(3) . . . . ?
C42 N2 C32 C33 174.5(2) . . . . ?
C71 N2 C32 C33 -8.0(4) . . . . ?
C42 N2 C32 C31 -5.5(4) . . . . ?
C71 N2 C32 C31 172.1(2) . . . . ?
C36 C31 C32 N2 177.3(2) . . . . ?
B2 C31 C32 N2 0.1(4) . . . . ?
C36 C31 C32 C33 -2.7(4) . . . . ?
B2 C31 C32 C33 -179.8(2) . . . . ?
N2 C32 C33 C34 -179.8(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 1.9(4) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C35 C36 C31 -1.6(4) . . . . ?
C32 C31 C36 C35 3.4(4) . . . . ?
B2 C31 C36 C35 -179.7(3) . . . . ?
C31 B2 C41 C46 173.4(2) . . . . ?
C13 B2 C41 C46 -7.5(4) . . . . ?
C31 B2 C41 C42 -11.5(4) . . . . ?
C13 B2 C41 C42 167.6(2) . . . . ?
C32 N2 C42 C43 179.6(2) . . . . ?
C71 N2 C42 C43 2.0(4) . . . . ?
C32 N2 C42 C41 1.9(4) . . . . ?
C71 N2 C42 C41 -175.7(2) . . . . ?
C46 C41 C42 N2 -177.8(2) . . . . ?
B2 C41 C42 N2 6.9(4) . . . . ?
C46 C41 C42 C43 4.6(4) . . . . ?
B2 C41 C42 C43 -170.7(3) . . . . ?
N2 C42 C43 C44 -176.1(3) . . . . ?
C41 C42 C43 C44 1.6(4) . . . . ?
C42 C43 C44 N3 175.1(3) . . . . ?
C42 C43 C44 C45 -6.1(4) . . . . ?
C52 N3 C44 C43 -175.3(3) . . . . ?
C81 N3 C44 C43 4.2(4) . . . . ?
C52 N3 C44 C45 5.8(4) . . . . ?
C81 N3 C44 C45 -174.7(3) . . . . ?
C43 C44 C45 C46 4.3(4) . . . . ?
N3 C44 C45 C46 -176.9(2) . . . . ?
C43 C44 C45 B3 -173.8(3) . . . . ?
N3 C44 C45 B3 5.0(4) . . . . ?
C23 B3 C45 C46 -16.0(4) . . . . ?
C51 B3 C45 C46 168.9(2) . . . . ?
C23 B3 C45 C44 162.0(2) . . . . ?
C51 B3 C45 C44 -13.2(4) . . . . ?
C42 C41 C46 C45 -6.4(4) . . . . ?
B2 C41 C46 C45 168.8(2) . . . . ?
C42 C41 C46 N1 173.9(2) . . . . ?
B2 C41 C46 N1 -10.9(4) . . . . ?
C44 C45 C46 C41 2.2(4) . . . . ?
B3 C45 C46 C41 -179.8(2) . . . . ?
C44 C45 C46 N1 -178.1(2) . . . . ?
B3 C45 C46 N1 -0.1(4) . . . . ?
C12 N1 C46 C41 16.2(3) . . . . ?
C22 N1 C46 C41 -164.0(2) . . . . ?
C12 N1 C46 C45 -163.5(2) . . . . ?
C22 N1 C46 C45 16.3(3) . . . . ?
C45 B3 C51 C56 -168.4(3) . . . . ?
C23 B3 C51 C56 17.3(5) . . . . ?
C45 B3 C51 C52 11.2(4) . . . . ?
C23 B3 C51 C52 -163.1(3) . . . . ?
C44 N3 C52 C53 172.0(3) . . . . ?
C81 N3 C52 C53 -7.5(4) . . . . ?
C44 N3 C52 C51 -7.7(4) . . . . ?
C81 N3 C52 C51 172.8(3) . . . . ?
C56 C51 C52 N3 178.3(3) . . . . ?
B3 C51 C52 N3 -1.3(4) . . . . ?
C56 C51 C52 C53 -1.4(4) . . . . ?
B3 C51 C52 C53 179.0(3) . . . . ?
N3 C52 C53 C54 179.1(3) . . . . ?
C51 C52 C53 C54 -1.2(4) . . . . ?
C52 C53 C54 C55 2.3(5) . . . . ?
C53 C54 C55 C56 -0.7(5) . . . . ?
C54 C55 C56 C51 -2.0(5) . . . . ?
C52 C51 C56 C55 3.0(4) . . . . ?
B3 C51 C56 C55 -177.4(3) . . . . ?
C11 B1 C61 C62 -98.8(3) . . . . ?
C21 B1 C61 C62 80.1(4) . . . . ?
C11 B1 C61 C66 84.3(4) . . . . ?
C21 B1 C61 C66 -96.8(4) . . . . ?
C66 C61 C62 C63 0.3(4) . . . . ?
B1 C61 C62 C63 -176.7(3) . . . . ?
C66 C61 C62 C67 -177.7(3) . . . . ?
B1 C61 C62 C67 5.3(4) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C67 C62 C63 C64 178.4(3) . . . . ?
C62 C63 C64 C65 -0.8(5) . . . . ?
C62 C63 C64 C68 179.2(3) . . . . ?
C63 C64 C65 C66 0.7(5) . . . . ?
C68 C64 C65 C66 -179.3(4) . . . . ?
C64 C65 C66 C61 -0.1(5) . . . . ?
C64 C65 C66 C69 179.2(3) . . . . ?
C62 C61 C66 C65 -0.5(5) . . . . ?
B1 C61 C66 C65 176.4(3) . . . . ?
C62 C61 C66 C69 -179.7(3) . . . . ?
B1 C61 C66 C69 -2.8(5) . . . . ?
C42 N2 C71 C72 89.0(3) . . . . ?
C32 N2 C71 C72 -88.7(3) . . . . ?
C42 N2 C71 C76 -88.8(3) . . . . ?
C32 N2 C71 C76 93.4(3) . . . . ?
C76 C71 C72 C73 1.7(4) . . . . ?
N2 C71 C72 C73 -176.1(3) . . . . ?
C71 C72 C73 C74 -1.4(5) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C76 0.0(5) . . . . ?
C72 C71 C76 C75 -1.2(4) . . . . ?
N2 C71 C76 C75 176.7(3) . . . . ?
C74 C75 C76 C71 0.3(5) . . . . ?
C44 N3 C81 C82 -87.6(4) . . . . ?
C52 N3 C81 C82 92.0(4) . . . . ?
C44 N3 C81 C86 91.8(3) . . . . ?
C52 N3 C81 C86 -88.6(4) . . . . ?
C86 C81 C82 C83 0.5(6) . . . . ?
N3 C81 C82 C83 179.9(4) . . . . ?
C81 C82 C83 C84 -0.4(8) . . . . ?
C82 C83 C84 C85 0.3(8) . . . . ?
C83 C84 C85 C86 -0.1(7) . . . . ?
C82 C81 C86 C85 -0.3(5) . . . . ?
N3 C81 C86 C85 -179.7(3) . . . . ?
C84 C85 C86 C81 0.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C82 H82 Cl5^b 0.95 2.78 3.246(6) 111.3 2_566 yes

_refine_diff_density_max         1.211
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_wa3275
_database_code_depnum_ccdc_archive 'CCDC 2338844'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_vrf_PLAT601_wa3275              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         41 Ang**3
RESPONSE: No any residual electron density might point
to disordered solvent molecule.
;
_vrf_PLAT911_wa3275              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         11 Report
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 N2 Si2'
_chemical_formula_sum            'C34 H32 N2 Si2'
_chemical_formula_weight         524.79

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   33.900(3)
_cell_length_b                   12.1623(7)
_cell_length_c                   15.9963(11)
_cell_angle_alpha                90
_cell_angle_beta                 117.866(8)
_cell_angle_gamma                90
_cell_volume                     5830.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    238(2)
_cell_measurement_reflns_used    4769
_cell_measurement_theta_min      3.1520
_cell_measurement_theta_max      26.8410

_exptl_crystal_description       'elongated plate (plank)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.147
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_T_min  0.69058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      238(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            21123
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5517
_reflns_number_gt                4002
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+3.8455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5517
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Si1 Si 0.57923(2) 0.27882(6) 0.64392(5) 0.0415(2) Uani 1 1 d . . . . .
Si2 Si 0.90112(2) 0.28498(7) 0.76131(5) 0.0509(2) Uani 1 1 d . . . . .
N1 N 0.65927(6) 0.43499(16) 0.66774(13) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.81182(6) 0.41593(17) 0.71635(13) 0.0378(5) Uani 1 1 d . . . . .
C1 C 0.57742(13) 0.1364(3) 0.6013(3) 0.0798(10) Uani 1 1 d . . . . .
H1A H 0.602242 0.124840 0.587941 0.120 Uiso 1 1 calc R U . . .
H1B H 0.549573 0.124769 0.544089 0.120 Uiso 1 1 calc R U . . .
H1C H 0.579513 0.084889 0.649508 0.120 Uiso 1 1 calc R U . . .
C2 C 0.53040(9) 0.3003(3) 0.6656(2) 0.0763(10) Uani 1 1 d . . . . .
H2A H 0.529711 0.242938 0.706978 0.115 Uiso 1 1 calc R U . . .
H2B H 0.503150 0.297807 0.605908 0.115 Uiso 1 1 calc R U . . .
H2C H 0.532890 0.371430 0.695098 0.115 Uiso 1 1 calc R U . . .
C3 C 0.91221(12) 0.1342(3) 0.7812(3) 0.0796(10) Uani 1 1 d . . . . .
H3A H 0.930651 0.120262 0.848139 0.119 Uiso 1 1 calc R U . . .
H3B H 0.927584 0.108868 0.746626 0.119 Uiso 1 1 calc R U . . .
H3C H 0.884151 0.095124 0.759056 0.119 Uiso 1 1 calc R U . . .
C4 C 0.95182(11) 0.3549(4) 0.7732(3) 0.0974(14) Uani 1 1 d . . . . .
H4A H 0.945342 0.431984 0.757148 0.146 Uiso 1 1 calc R U . . .
H4B H 0.961422 0.321067 0.730813 0.146 Uiso 1 1 calc R U . . .
H4C H 0.975332 0.348304 0.837852 0.146 Uiso 1 1 calc R U . . .
C11 C 0.66347(7) 0.38402(19) 0.75094(15) 0.0332(5) Uani 1 1 d . . . . .
C12 C 0.63165(7) 0.31006(19) 0.75160(16) 0.0363(5) Uani 1 1 d . . . . .
C13 C 0.63965(9) 0.2638(2) 0.83798(18) 0.0465(6) Uani 1 1 d . . . . .
H13 H 0.618460 0.214611 0.838895 0.056 Uiso 1 1 calc R U . . .
C14 C 0.67705(9) 0.2866(2) 0.92188(18) 0.0498(7) Uani 1 1 d . . . . .
H14 H 0.681502 0.253208 0.978617 0.060 Uiso 1 1 calc R U . . .
C15 C 0.70758(9) 0.3593(2) 0.92051(17) 0.0465(6) Uani 1 1 d . . . . .
H15 H 0.733310 0.376134 0.977081 0.056 Uiso 1 1 calc R U . . .
C16 C 0.70110(8) 0.4081(2) 0.83743(16) 0.0416(6) Uani 1 1 d . . . . .
H16 H 0.722313 0.458659 0.838512 0.050 Uiso 1 1 calc R U . . .
C21 C 0.62041(7) 0.43792(19) 0.57843(16) 0.0363(5) Uani 1 1 d . . . . .
C22 C 0.58169(7) 0.3783(2) 0.56009(17) 0.0416(6) Uani 1 1 d . . . . .
C23 C 0.54483(9) 0.3898(3) 0.4709(2) 0.0615(8) Uani 1 1 d . . . . .
H23 H 0.518649 0.350812 0.457926 0.074 Uiso 1 1 calc R U . . .
C24 C 0.54503(10) 0.4552(3) 0.4012(2) 0.0730(9) Uani 1 1 d . . . . .
H24 H 0.519385 0.462247 0.342366 0.088 Uiso 1 1 calc R U . . .
C25 C 0.58344(10) 0.5100(3) 0.4194(2) 0.0637(8) Uani 1 1 d . . . . .
H25 H 0.584302 0.554329 0.372131 0.076 Uiso 1 1 calc R U . . .
C26 C 0.62085(9) 0.5010(2) 0.50579(17) 0.0487(6) Uani 1 1 d . . . . .
H26 H 0.647117 0.537938 0.516189 0.058 Uiso 1 1 calc R U . . .
C31 C 0.69829(7) 0.49111(19) 0.67574(15) 0.0330(5) Uani 1 1 d . . . . .
C32 C 0.73455(7) 0.43004(19) 0.68593(15) 0.0346(5) Uani 1 1 d . . . . .
H32 H 0.732968 0.352851 0.684996 0.042 Uiso 1 1 calc R U . . .
C33 C 0.77312(7) 0.48106(19) 0.69749(15) 0.0343(5) Uani 1 1 d . . . . .
C34 C 0.77493(8) 0.5949(2) 0.69486(16) 0.0388(5) Uani 1 1 d . . . . .
H34 H 0.800780 0.630141 0.700694 0.047 Uiso 1 1 calc R U . . .
C35 C 0.73850(8) 0.6559(2) 0.68363(16) 0.0397(5) Uani 1 1 d . . . . .
H35 H 0.739470 0.732997 0.680829 0.048 Uiso 1 1 calc R U . . .
C36 C 0.70058(8) 0.6052(2) 0.67643(16) 0.0386(5) Uani 1 1 d . . . . .
H36 H 0.676487 0.647539 0.672033 0.046 Uiso 1 1 calc R U . . .
C41 C 0.84218(7) 0.39878(19) 0.81305(16) 0.0358(5) Uani 1 1 d . . . . .
C42 C 0.88275(8) 0.3425(2) 0.84355(17) 0.0432(6) Uani 1 1 d . . . . .
C43 C 0.91051(9) 0.3322(3) 0.94080(19) 0.0559(7) Uani 1 1 d . . . . .
H43 H 0.937549 0.293888 0.961505 0.067 Uiso 1 1 calc R U . . .
C44 C 0.90029(9) 0.3753(3) 1.00755(19) 0.0601(8) Uani 1 1 d . . . . .
H44 H 0.920012 0.367546 1.072398 0.072 Uiso 1 1 calc R U . . .
C45 C 0.86040(9) 0.4302(2) 0.97711(18) 0.0505(7) Uani 1 1 d . . . . .
H45 H 0.852693 0.460632 1.021511 0.061 Uiso 1 1 calc R U . . .
C46 C 0.83162(8) 0.4406(2) 0.88149(16) 0.0416(6) Uani 1 1 d . . . . .
H46 H 0.804218 0.476872 0.862024 0.050 Uiso 1 1 calc R U . . .
C51 C 0.81519(7) 0.37349(19) 0.63737(16) 0.0365(5) Uani 1 1 d . . . . .
C52 C 0.85274(8) 0.3153(2) 0.64578(18) 0.0418(6) Uani 1 1 d . . . . .
C53 C 0.85288(9) 0.2793(2) 0.56286(19) 0.0508(7) Uani 1 1 d . . . . .
H53 H 0.877991 0.240993 0.567934 0.061 Uiso 1 1 calc R U . . .
C54 C 0.81807(10) 0.2973(2) 0.47463(19) 0.0523(7) Uani 1 1 d . . . . .
H54 H 0.819451 0.272983 0.420267 0.063 Uiso 1 1 calc R U . . .
C55 C 0.78115(9) 0.3516(2) 0.46744(18) 0.0481(6) Uani 1 1 d . . . . .
H55 H 0.756651 0.362662 0.407457 0.058 Uiso 1 1 calc R U . . .
C56 C 0.77931(8) 0.3903(2) 0.54670(17) 0.0421(6) Uani 1 1 d . . . . .
H56 H 0.753836 0.428277 0.539959 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C22 1.837(3) . ?
Si1 C12 1.846(2) . ?
Si1 C1 1.853(3) . ?
Si1 C2 1.861(3) . ?
Si2 C42 1.836(3) . ?
Si2 C4 1.846(3) . ?
Si2 C52 1.846(3) . ?
Si2 C3 1.869(4) . ?
N1 C11 1.414(3) . ?
N1 C21 1.421(3) . ?
N1 C31 1.440(3) . ?
N2 C41 1.417(3) . ?
N2 C51 1.418(3) . ?
N2 C33 1.439(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C11 C16 1.406(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.369(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.398(3) . ?
C21 C22 1.405(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.367(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C32 1.379(3) . ?
C31 C36 1.389(3) . ?
C32 C33 1.379(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.388(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9400 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C46 1.397(3) . ?
C41 C42 1.404(3) . ?
C42 C43 1.397(4) . ?
C43 C44 1.371(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C51 C56 1.406(3) . ?
C51 C52 1.407(3) . ?
C52 C53 1.399(3) . ?
C53 C54 1.369(4) . ?
C53 H53 0.9400 . ?
C54 C55 1.372(4) . ?
C54 H54 0.9400 . ?
C55 C56 1.381(3) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?

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
C22 Si1 C12 101.13(11) . . ?
C22 Si1 C1 110.64(15) . . ?
C12 Si1 C1 112.81(14) . . ?
C22 Si1 C2 113.02(15) . . ?
C12 Si1 C2 110.46(13) . . ?
C1 Si1 C2 108.70(17) . . ?
C42 Si2 C4 111.23(16) . . ?
C42 Si2 C52 101.60(11) . . ?
C4 Si2 C52 111.09(16) . . ?
C42 Si2 C3 111.12(14) . . ?
C4 Si2 C3 109.32(19) . . ?
C52 Si2 C3 112.34(15) . . ?
C11 N1 C21 126.57(18) . . ?
C11 N1 C31 116.11(17) . . ?
C21 N1 C31 117.31(18) . . ?
C41 N2 C51 126.82(18) . . ?
C41 N2 C33 115.84(18) . . ?
C51 N2 C33 117.32(18) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 N1 118.7(2) . . ?
C12 C11 N1 123.14(19) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 Si1 119.82(18) . . ?
C11 C12 Si1 122.08(17) . . ?
C14 C13 C12 123.2(2) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 N1 119.0(2) . . ?
C22 C21 N1 122.3(2) . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 Si1 119.2(2) . . ?
C21 C22 Si1 122.97(17) . . ?
C24 C23 C22 123.1(3) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C31 C36 119.6(2) . . ?
C32 C31 N1 119.1(2) . . ?
C36 C31 N1 121.3(2) . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 N2 119.7(2) . . ?
C34 C33 N2 120.5(2) . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.5(2) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 N2 118.7(2) . . ?
C42 C41 N2 123.0(2) . . ?
C43 C42 C41 118.1(2) . . ?
C43 C42 Si2 119.09(19) . . ?
C41 C42 Si2 122.81(18) . . ?
C44 C43 C42 123.3(2) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C43 C44 C45 118.3(2) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.8(2) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C56 C51 C52 118.7(2) . . ?
C56 C51 N2 118.4(2) . . ?
C52 C51 N2 123.0(2) . . ?
C53 C52 C51 118.1(2) . . ?
C53 C52 Si2 119.45(19) . . ?
C51 C52 Si2 122.48(18) . . ?
C54 C53 C52 123.0(2) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C53 C54 C55 118.4(2) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C54 C55 C56 121.2(2) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 120.6(2) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?

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
C21 N1 C11 C16 -167.0(2) . . . . ?
C31 N1 C11 C16 11.8(3) . . . . ?
C21 N1 C11 C12 12.9(3) . . . . ?
C31 N1 C11 C12 -168.4(2) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
N1 C11 C12 C13 179.2(2) . . . . ?
C16 C11 C12 Si1 176.06(17) . . . . ?
N1 C11 C12 Si1 -3.8(3) . . . . ?
C22 Si1 C12 C13 169.9(2) . . . . ?
C1 Si1 C12 C13 -71.9(2) . . . . ?
C2 Si1 C12 C13 49.9(3) . . . . ?
C22 Si1 C12 C11 -7.0(2) . . . . ?
C1 Si1 C12 C11 111.2(2) . . . . ?
C2 Si1 C12 C11 -126.9(2) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
Si1 C12 C13 C14 -177.3(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C12 C11 C16 C15 1.5(4) . . . . ?
N1 C11 C16 C15 -178.6(2) . . . . ?
C11 N1 C21 C26 174.0(2) . . . . ?
C31 N1 C21 C26 -4.7(3) . . . . ?
C11 N1 C21 C22 -6.9(3) . . . . ?
C31 N1 C21 C22 174.4(2) . . . . ?
C26 C21 C22 C23 -2.9(4) . . . . ?
N1 C21 C22 C23 177.9(2) . . . . ?
C26 C21 C22 Si1 171.86(19) . . . . ?
N1 C21 C22 Si1 -7.3(3) . . . . ?
C12 Si1 C22 C23 -172.9(2) . . . . ?
C1 Si1 C22 C23 67.4(3) . . . . ?
C2 Si1 C22 C23 -54.8(3) . . . . ?
C12 Si1 C22 C21 12.4(2) . . . . ?
C1 Si1 C22 C21 -107.4(2) . . . . ?
C2 Si1 C22 C21 130.5(2) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
Si1 C22 C23 C24 -174.5(3) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C22 C21 C26 C25 3.5(4) . . . . ?
N1 C21 C26 C25 -177.3(2) . . . . ?
C11 N1 C31 C32 71.2(3) . . . . ?
C21 N1 C31 C32 -110.0(2) . . . . ?
C11 N1 C31 C36 -106.7(2) . . . . ?
C21 N1 C31 C36 72.1(3) . . . . ?
C36 C31 C32 C33 0.5(3) . . . . ?
N1 C31 C32 C33 -177.46(19) . . . . ?
C31 C32 C33 C34 -2.8(3) . . . . ?
C31 C32 C33 N2 174.51(19) . . . . ?
C41 N2 C33 C32 -91.7(3) . . . . ?
C51 N2 C33 C32 86.7(3) . . . . ?
C41 N2 C33 C34 85.5(3) . . . . ?
C51 N2 C33 C34 -96.0(3) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
N2 C33 C34 C35 -175.2(2) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C31 -3.3(3) . . . . ?
C32 C31 C36 C35 2.5(3) . . . . ?
N1 C31 C36 C35 -179.6(2) . . . . ?
C51 N2 C41 C46 -175.3(2) . . . . ?
C33 N2 C41 C46 3.0(3) . . . . ?
C51 N2 C41 C42 5.4(4) . . . . ?
C33 N2 C41 C42 -176.3(2) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?
N2 C41 C42 C43 178.8(2) . . . . ?
C46 C41 C42 Si2 -179.14(18) . . . . ?
N2 C41 C42 Si2 0.2(3) . . . . ?
C4 Si2 C42 C43 -63.8(3) . . . . ?
C52 Si2 C42 C43 177.9(2) . . . . ?
C3 Si2 C42 C43 58.2(3) . . . . ?
C4 Si2 C42 C41 114.8(3) . . . . ?
C52 Si2 C42 C41 -3.5(2) . . . . ?
C3 Si2 C42 C41 -123.2(2) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
Si2 C42 C43 C44 178.0(2) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C41 -1.5(4) . . . . ?
C42 C41 C46 C45 1.6(4) . . . . ?
N2 C41 C46 C45 -177.8(2) . . . . ?
C41 N2 C51 C56 173.5(2) . . . . ?
C33 N2 C51 C56 -4.7(3) . . . . ?
C41 N2 C51 C52 -6.4(4) . . . . ?
C33 N2 C51 C52 175.4(2) . . . . ?
C56 C51 C52 C53 1.5(3) . . . . ?
N2 C51 C52 C53 -178.6(2) . . . . ?
C56 C51 C52 Si2 -178.28(18) . . . . ?
N2 C51 C52 Si2 1.6(3) . . . . ?
C42 Si2 C52 C53 -177.2(2) . . . . ?
C4 Si2 C52 C53 64.4(3) . . . . ?
C3 Si2 C52 C53 -58.4(2) . . . . ?
C42 Si2 C52 C51 2.6(2) . . . . ?
C4 Si2 C52 C51 -115.8(2) . . . . ?
C3 Si2 C52 C51 121.4(2) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
Si2 C52 C53 C54 179.2(2) . . . . ?
C52 C53 C54 C55 -1.0(4) . . . . ?
C53 C54 C55 C56 1.8(4) . . . . ?
C54 C55 C56 C51 -1.0(4) . . . . ?
C52 C51 C56 C55 -0.8(4) . . . . ?
N2 C51 C56 C55 179.3(2) . . . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_ez502-P24
_database_code_depnum_ccdc_archive 'CCDC 2338846'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_ez502-P24           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.965 Why?  
RESPONSE: Unfortunately, the P24 beamline setup does not allow to collect 
100% of the data for triclinic crystals due to several limitations for the 
setting angles and quite wide gaps between the chips in the Lambda 7.5M CdTe 
detector.
;
_vrf_PLAT911_ez502-P24           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        237 Report
RESPONSE: These reflections are hidden by the beamstop.

;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 B2 N2'
_chemical_formula_sum            'C48 H42 B2 N2'
_chemical_formula_weight         668.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.0007 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 '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                   14.4866(2)
_cell_length_b                   9.54883(17)
_cell_length_c                   27.3251(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.5701(15)
_cell_angle_gamma                90
_cell_volume                     3755.05(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13924
_cell_measurement_theta_min      1.5520
_cell_measurement_theta_max      24.1400

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.044
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_T_min  0.85511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56002
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device       
'P24 beamline, Huber diffractometer, Pilatus3 CdTe 1M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measurement_method       'φ scans'
_diffrn_detector                 'photon-counting detector'
_diffrn_reflns_number            47662
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         20.487
_diffrn_reflns_theta_full        19.634
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             7389
_reflns_number_gt                5784
_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       'P24 beamline local software'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+0.3371P] 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         7389
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 B 0.66344(10) 0.27272(14) 0.44414(6) 0.0268(3) Uani 1 1 d . . . . .
B2 B 0.80389(10) 0.28483(13) 0.28158(6) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.48260(7) 0.28872(10) 0.38663(4) 0.0247(2) Uani 1 1 d . . . . .
N2 N 0.61582(7) 0.28567(10) 0.23205(4) 0.0236(2) Uani 1 1 d . . . . .
C11 C 0.65062(8) 0.27343(12) 0.38811(5) 0.0245(3) Uani 1 1 d . . . . .
C12 C 0.56018(8) 0.28192(11) 0.36107(5) 0.0233(3) Uani 1 1 d . . . . .
C13 C 0.54920(8) 0.28316(11) 0.30940(5) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.488625 0.285036 0.291927 0.028 Uiso 1 1 calc R U . . .
C14 C 0.62714(8) 0.28164(11) 0.28348(5) 0.0231(3) Uani 1 1 d . . . . .
C15 C 0.71863(8) 0.27776(11) 0.30910(5) 0.0242(3) Uani 1 1 d . . . . .
C16 C 0.72534(8) 0.27113(12) 0.36036(5) 0.0250(3) Uani 1 1 d . . . . .
H16 H 0.785847 0.264518 0.377736 0.030 Uiso 1 1 calc R U . . .
C21 C 0.57412(9) 0.29372(12) 0.46801(5) 0.0270(3) Uani 1 1 d . . . . .
C22 C 0.48750(9) 0.29645(12) 0.43818(5) 0.0257(3) Uani 1 1 d . . . . .
C23 C 0.40518(9) 0.30711(13) 0.46023(5) 0.0308(3) Uani 1 1 d . . . . .
H23 H 0.346910 0.305723 0.440364 0.037 Uiso 1 1 calc R U . . .
C24 C 0.40834(10) 0.31958(14) 0.51056(5) 0.0343(3) Uani 1 1 d . . . . .
H24 H 0.351883 0.325369 0.525035 0.041 Uiso 1 1 calc R U . . .
C25 C 0.49232(10) 0.32388(14) 0.54065(5) 0.0352(3) Uani 1 1 d . . . . .
H25 H 0.493950 0.335855 0.575252 0.042 Uiso 1 1 calc R U . . .
C26 C 0.57301(9) 0.31037(14) 0.51906(5) 0.0320(3) Uani 1 1 d . . . . .
H26 H 0.630587 0.312374 0.539540 0.038 Uiso 1 1 calc R U . . .
C31 C 0.78366(8) 0.29023(11) 0.22578(5) 0.0249(3) Uani 1 1 d . . . . .
C32 C 0.69025(9) 0.29059(11) 0.20339(5) 0.0242(3) Uani 1 1 d . . . . .
C33 C 0.67256(9) 0.29749(12) 0.15171(5) 0.0273(3) Uani 1 1 d . . . . .
H33 H 0.610363 0.297500 0.136292 0.033 Uiso 1 1 calc R U . . .
C34 C 0.74551(9) 0.30426(13) 0.12339(5) 0.0310(3) Uani 1 1 d . . . . .
H34 H 0.732567 0.310747 0.088584 0.037 Uiso 1 1 calc R U . . .
C35 C 0.83763(9) 0.30181(13) 0.14462(5) 0.0319(3) Uani 1 1 d . . . . .
H35 H 0.887140 0.304649 0.124651 0.038 Uiso 1 1 calc R U . . .
C36 C 0.85539(9) 0.29518(12) 0.19512(5) 0.0283(3) Uani 1 1 d . . . . .
H36 H 0.918091 0.293898 0.209779 0.034 Uiso 1 1 calc R U . . .
C41 C 0.39222(8) 0.29119(12) 0.35797(5) 0.0247(3) Uani 1 1 d . . . . .
C42 C 0.34922(8) 0.16588(13) 0.34322(5) 0.0284(3) Uani 1 1 d . . . . .
H42 H 0.377469 0.079240 0.353352 0.034 Uiso 1 1 calc R U . . .
C43 C 0.26473(9) 0.16768(13) 0.31359(5) 0.0320(3) Uani 1 1 d . . . . .
H43 H 0.235261 0.082104 0.303225 0.038 Uiso 1 1 calc R U . . .
C44 C 0.22338(9) 0.29399(13) 0.29912(5) 0.0322(3) Uani 1 1 d . . . . .
H44 H 0.166196 0.295017 0.278287 0.039 Uiso 1 1 calc R U . . .
C45 C 0.26527(9) 0.41885(13) 0.31498(5) 0.0326(3) Uani 1 1 d . . . . .
H45 H 0.236100 0.505404 0.305603 0.039 Uiso 1 1 calc R U . . .
C46 C 0.34989(8) 0.41772(12) 0.34458(5) 0.0286(3) Uani 1 1 d . . . . .
H46 H 0.378574 0.503309 0.355580 0.034 Uiso 1 1 calc R U . . .
C51 C 0.52200(8) 0.28383(12) 0.20714(5) 0.0242(3) Uani 1 1 d . . . . .
C52 C 0.47797(8) 0.15679(12) 0.19612(5) 0.0266(3) Uani 1 1 d . . . . .
H52 H 0.509383 0.071366 0.204635 0.032 Uiso 1 1 calc R U . . .
C53 C 0.38768(9) 0.15503(13) 0.17255(5) 0.0313(3) Uani 1 1 d . . . . .
H53 H 0.357193 0.068332 0.164958 0.038 Uiso 1 1 calc R U . . .
C54 C 0.34226(9) 0.27988(14) 0.16018(5) 0.0336(3) Uani 1 1 d . . . . .
H54 H 0.280725 0.278492 0.143875 0.040 Uiso 1 1 calc R U . . .
C55 C 0.38593(9) 0.40669(13) 0.17140(5) 0.0328(3) Uani 1 1 d . . . . .
H55 H 0.354301 0.491997 0.162955 0.039 Uiso 1 1 calc R U . . .
C56 C 0.47632(9) 0.40903(12) 0.19509(5) 0.0279(3) Uani 1 1 d . . . . .
H56 H 0.506511 0.495803 0.202947 0.034 Uiso 1 1 calc R U . . .
C61 C 0.76209(9) 0.24768(13) 0.47423(5) 0.0265(3) Uani 1 1 d . . . . .
C62 C 0.83116(9) 0.35224(13) 0.47971(5) 0.0307(3) Uani 1 1 d . . . . .
C63 C 0.91707(9) 0.32447(14) 0.50644(5) 0.0335(3) Uani 1 1 d . . . . .
H63 H 0.962264 0.396901 0.510384 0.040 Uiso 1 1 calc R U . . .
C64 C 0.93876(9) 0.19450(14) 0.52747(5) 0.0308(3) Uani 1 1 d . . . . .
C65 C 0.87162(9) 0.09095(13) 0.52103(5) 0.0310(3) Uani 1 1 d . . . . .
H65 H 0.885321 0.000748 0.534629 0.037 Uiso 1 1 calc R U . . .
C66 C 0.78437(9) 0.11525(13) 0.49512(5) 0.0290(3) Uani 1 1 d . . . . .
C67 C 0.81456(10) 0.49400(14) 0.45577(6) 0.0401(4) Uani 1 1 d . . . . .
H67A H 0.855178 0.505193 0.429711 0.060 Uiso 1 1 calc R U . . .
H67B H 0.828222 0.567548 0.480552 0.060 Uiso 1 1 calc R U . . .
H67C H 0.749520 0.501208 0.441507 0.060 Uiso 1 1 calc R U . . .
C68 C 1.03224(9) 0.16746(16) 0.55650(5) 0.0383(3) Uani 1 1 d . . . . .
H68A H 1.039755 0.228401 0.585535 0.058 Uiso 1 1 calc R U . . .
H68B H 1.081603 0.187136 0.535764 0.058 Uiso 1 1 calc R U . . .
H68C H 1.035971 0.069299 0.567007 0.058 Uiso 1 1 calc R U . . .
C69 C 0.71459(10) -0.00297(14) 0.48916(6) 0.0404(4) Uani 1 1 d . . . . .
H69A H 0.661975 0.019193 0.507377 0.061 Uiso 1 1 calc R U . . .
H69B H 0.744170 -0.089774 0.502068 0.061 Uiso 1 1 calc R U . . .
H69C H 0.692390 -0.014985 0.454170 0.061 Uiso 1 1 calc R U . . .
C71 C 0.90327(9) 0.29078(12) 0.31186(5) 0.0259(3) Uani 1 1 d . . . . .
C72 C 0.95029(9) 0.16712(13) 0.32765(5) 0.0289(3) Uani 1 1 d . . . . .
C73 C 1.03025(9) 0.17375(14) 0.36098(5) 0.0322(3) Uani 1 1 d . . . . .
H73 H 1.061547 0.089464 0.371214 0.039 Uiso 1 1 calc R U . . .
C74 C 1.06546(9) 0.30060(14) 0.37968(5) 0.0319(3) Uani 1 1 d . . . . .
C75 C 1.02117(9) 0.42291(14) 0.36245(5) 0.0329(3) Uani 1 1 d . . . . .
H75 H 1.045875 0.510688 0.373884 0.039 Uiso 1 1 calc R U . . .
C76 C 0.94139(9) 0.41985(13) 0.32882(5) 0.0300(3) Uani 1 1 d . . . . .
C77 C 0.91294(10) 0.02692(14) 0.30865(6) 0.0406(4) Uani 1 1 d . . . . .
H77A H 0.847879 0.017758 0.314788 0.061 Uiso 1 1 calc R U . . .
H77B H 0.949646 -0.048431 0.325679 0.061 Uiso 1 1 calc R U . . .
H77C H 0.917116 0.020645 0.273170 0.061 Uiso 1 1 calc R U . . .
C78 C 1.14896(10) 0.30459(16) 0.41794(6) 0.0416(4) Uani 1 1 d . . . . .
H78A H 1.175629 0.399020 0.419422 0.062 Uiso 1 1 calc R U . . .
H78B H 1.195486 0.237427 0.409142 0.062 Uiso 1 1 calc R U . . .
H78C H 1.130105 0.279904 0.450164 0.062 Uiso 1 1 calc R U . . .
C79 C 0.89534(10) 0.55542(14) 0.31105(6) 0.0431(4) Uani 1 1 d . . . . .
H79A H 0.925490 0.633831 0.329710 0.065 Uiso 1 1 calc R U . . .
H79B H 0.829412 0.552543 0.315974 0.065 Uiso 1 1 calc R U . . .
H79C H 0.901242 0.567819 0.275943 0.065 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 C11 1.5213(19) . ?
B1 C21 1.5275(19) . ?
B1 C61 1.5831(19) . ?
B2 C15 1.5194(19) . ?
B2 C31 1.5201(19) . ?
B2 C71 1.5774(18) . ?
N1 C12 1.3909(16) . ?
N1 C22 1.4044(16) . ?
N1 C41 1.4468(15) . ?
N2 C14 1.3965(16) . ?
N2 C32 1.4041(16) . ?
N2 C51 1.4488(15) . ?
C11 C16 1.3911(18) . ?
C11 C12 1.4308(17) . ?
C12 C13 1.4026(18) . ?
C13 C14 1.4000(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.4269(17) . ?
C15 C16 1.3941(18) . ?
C16 H16 0.9500 . ?
C21 C26 1.4058(19) . ?
C21 C22 1.4162(17) . ?
C22 C23 1.3999(18) . ?
C23 C24 1.3760(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3888(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3743(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.4083(18) . ?
C31 C32 1.4197(17) . ?
C32 C33 1.4078(18) . ?
C33 C34 1.3809(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.3931(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3758(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.3850(17) . ?
C41 C42 1.3874(16) . ?
C42 C43 1.3883(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.3840(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.3847(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.3893(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3876(16) . ?
C51 C56 1.3877(16) . ?
C52 C53 1.3903(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.3847(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.3842(18) . ?
C54 H54 0.9500 . ?
C55 C56 1.3929(17) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.4093(17) . ?
C61 C66 1.4097(18) . ?
C62 C63 1.3943(18) . ?
C62 C67 1.5107(18) . ?
C63 C64 1.3886(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.3839(18) . ?
C64 C68 1.5112(18) . ?
C65 C66 1.3956(17) . ?
C65 H65 0.9500 . ?
C66 C69 1.5117(17) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.4061(17) . ?
C71 C76 1.4072(17) . ?
C72 C73 1.3907(18) . ?
C72 C77 1.5134(18) . ?
C73 C74 1.3887(19) . ?
C73 H73 0.9500 . ?
C74 C75 1.3886(18) . ?
C74 C78 1.5062(18) . ?
C75 C76 1.3923(18) . ?
C75 H75 0.9500 . ?
C76 C79 1.5107(18) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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
C11 B1 C21 114.67(11) . . ?
C11 B1 C61 121.49(12) . . ?
C21 B1 C61 123.82(12) . . ?
C15 B2 C31 115.07(11) . . ?
C15 B2 C71 119.13(12) . . ?
C31 B2 C71 125.77(12) . . ?
C12 N1 C22 123.72(10) . . ?
C12 N1 C41 117.53(10) . . ?
C22 N1 C41 118.74(10) . . ?
C14 N2 C32 123.57(10) . . ?
C14 N2 C51 117.92(10) . . ?
C32 N2 C51 118.51(10) . . ?
C16 C11 C12 116.31(11) . . ?
C16 C11 B1 122.38(11) . . ?
C12 C11 B1 121.27(11) . . ?
N1 C12 C13 120.00(11) . . ?
N1 C12 C11 119.22(11) . . ?
C13 C12 C11 120.78(11) . . ?
C14 C13 C12 120.28(11) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N2 C14 C13 120.02(11) . . ?
N2 C14 C15 119.35(11) . . ?
C13 C14 C15 120.63(12) . . ?
C16 C15 C14 116.64(11) . . ?
C16 C15 B2 122.15(11) . . ?
C14 C15 B2 121.19(12) . . ?
C11 C16 C15 125.28(11) . . ?
C11 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C26 C21 C22 117.32(12) . . ?
C26 C21 B1 123.02(12) . . ?
C22 C21 B1 119.66(12) . . ?
C23 C22 N1 119.19(11) . . ?
C23 C22 C21 119.74(12) . . ?
N1 C22 C21 121.07(11) . . ?
C24 C23 C22 120.25(12) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.40(13) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 118.26(13) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C21 122.92(12) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
C36 C31 C32 118.38(12) . . ?
C36 C31 B2 121.81(11) . . ?
C32 C31 B2 119.81(11) . . ?
N2 C32 C33 119.86(11) . . ?
N2 C32 C31 120.96(11) . . ?
C33 C32 C31 119.18(12) . . ?
C34 C33 C32 120.08(12) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 121.59(13) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 118.61(12) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C31 122.15(12) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
C46 C41 C42 120.34(12) . . ?
C46 C41 N1 120.21(10) . . ?
C42 C41 N1 119.44(10) . . ?
C41 C42 C43 119.69(11) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.09(11) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.07(12) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.09(11) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 119.68(11) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C52 C51 C56 120.44(11) . . ?
C52 C51 N2 119.73(10) . . ?
C56 C51 N2 119.83(10) . . ?
C51 C52 C53 119.73(11) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 119.88(11) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 120.45(12) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.90(11) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.60(11) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C62 C61 C66 117.75(11) . . ?
C62 C61 B1 122.41(11) . . ?
C66 C61 B1 119.80(11) . . ?
C63 C62 C61 120.08(12) . . ?
C63 C62 C67 119.04(12) . . ?
C61 C62 C67 120.85(11) . . ?
C64 C63 C62 122.20(12) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C65 C64 C63 117.61(12) . . ?
C65 C64 C68 121.28(12) . . ?
C63 C64 C68 121.11(12) . . ?
C64 C65 C66 121.89(12) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 120.44(11) . . ?
C65 C66 C69 119.09(11) . . ?
C61 C66 C69 120.46(11) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C76 118.45(12) . . ?
C72 C71 B2 120.78(10) . . ?
C76 C71 B2 120.30(10) . . ?
C73 C72 C71 120.04(11) . . ?
C73 C72 C77 120.22(11) . . ?
C71 C72 C77 119.74(11) . . ?
C74 C73 C72 121.60(12) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C75 C74 C73 118.23(12) . . ?
C75 C74 C78 121.15(12) . . ?
C73 C74 C78 120.62(12) . . ?
C74 C75 C76 121.50(11) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C71 120.04(11) . . ?
C75 C76 C79 119.79(11) . . ?
C71 C76 C79 120.16(11) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 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
C21 B1 C11 C16 172.80(10) . . . . ?
C61 B1 C11 C16 -8.81(17) . . . . ?
C21 B1 C11 C12 -4.78(15) . . . . ?
C61 B1 C11 C12 173.61(10) . . . . ?
C22 N1 C12 C13 -176.06(10) . . . . ?
C41 N1 C12 C13 2.45(14) . . . . ?
C22 N1 C12 C11 4.06(15) . . . . ?
C41 N1 C12 C11 -177.43(9) . . . . ?
C16 C11 C12 N1 -178.15(10) . . . . ?
B1 C11 C12 N1 -0.43(15) . . . . ?
C16 C11 C12 C13 1.98(14) . . . . ?
B1 C11 C12 C13 179.70(10) . . . . ?
N1 C12 C13 C14 177.60(10) . . . . ?
C11 C12 C13 C14 -2.53(15) . . . . ?
C32 N2 C14 C13 177.15(10) . . . . ?
C51 N2 C14 C13 -3.21(14) . . . . ?
C32 N2 C14 C15 -2.08(14) . . . . ?
C51 N2 C14 C15 177.56(9) . . . . ?
C12 C13 C14 N2 -178.74(9) . . . . ?
C12 C13 C14 C15 0.48(15) . . . . ?
N2 C14 C15 C16 -178.81(10) . . . . ?
C13 C14 C15 C16 1.97(14) . . . . ?
N2 C14 C15 B2 2.92(14) . . . . ?
C13 C14 C15 B2 -176.31(10) . . . . ?
C31 B2 C15 C16 179.48(10) . . . . ?
C71 B2 C15 C16 -2.41(16) . . . . ?
C31 B2 C15 C14 -2.34(14) . . . . ?
C71 B2 C15 C14 175.77(10) . . . . ?
C12 C11 C16 C15 0.65(16) . . . . ?
B1 C11 C16 C15 -177.05(11) . . . . ?
C14 C15 C16 C11 -2.58(16) . . . . ?
B2 C15 C16 C11 175.67(10) . . . . ?
C11 B1 C21 C26 -173.37(11) . . . . ?
C61 B1 C21 C26 8.30(18) . . . . ?
C11 B1 C21 C22 6.87(15) . . . . ?
C61 B1 C21 C22 -171.47(11) . . . . ?
C12 N1 C22 C23 178.11(10) . . . . ?
C41 N1 C22 C23 -0.38(15) . . . . ?
C12 N1 C22 C21 -1.84(16) . . . . ?
C41 N1 C22 C21 179.67(10) . . . . ?
C26 C21 C22 C23 -3.66(16) . . . . ?
B1 C21 C22 C23 176.12(11) . . . . ?
C26 C21 C22 N1 176.29(10) . . . . ?
B1 C21 C22 N1 -3.93(16) . . . . ?
N1 C22 C23 C24 -177.80(11) . . . . ?
C21 C22 C23 C24 2.15(17) . . . . ?
C22 C23 C24 C25 0.89(19) . . . . ?
C23 C24 C25 C26 -2.26(19) . . . . ?
C24 C25 C26 C21 0.58(19) . . . . ?
C22 C21 C26 C25 2.34(18) . . . . ?
B1 C21 C26 C25 -177.43(12) . . . . ?
C15 B2 C31 C36 -179.15(10) . . . . ?
C71 B2 C31 C36 2.89(17) . . . . ?
C15 B2 C31 C32 0.95(14) . . . . ?
C71 B2 C31 C32 -177.01(10) . . . . ?
C14 N2 C32 C33 -178.62(10) . . . . ?
C51 N2 C32 C33 1.74(14) . . . . ?
C14 N2 C32 C31 0.69(15) . . . . ?
C51 N2 C32 C31 -178.94(9) . . . . ?
C36 C31 C32 N2 179.94(10) . . . . ?
B2 C31 C32 N2 -0.16(15) . . . . ?
C36 C31 C32 C33 -0.74(15) . . . . ?
B2 C31 C32 C33 179.16(10) . . . . ?
N2 C32 C33 C34 179.13(10) . . . . ?
C31 C32 C33 C34 -0.20(16) . . . . ?
C32 C33 C34 C35 1.23(17) . . . . ?
C33 C34 C35 C36 -1.27(17) . . . . ?
C34 C35 C36 C31 0.28(17) . . . . ?
C32 C31 C36 C35 0.71(16) . . . . ?
B2 C31 C36 C35 -179.19(11) . . . . ?
C12 N1 C41 C46 -92.57(13) . . . . ?
C22 N1 C41 C46 86.02(14) . . . . ?
C12 N1 C41 C42 86.17(14) . . . . ?
C22 N1 C41 C42 -95.25(13) . . . . ?
C46 C41 C42 C43 2.04(19) . . . . ?
N1 C41 C42 C43 -176.69(11) . . . . ?
C41 C42 C43 C44 -0.4(2) . . . . ?
C42 C43 C44 C45 -1.3(2) . . . . ?
C43 C44 C45 C46 1.4(2) . . . . ?
C42 C41 C46 C45 -1.95(19) . . . . ?
N1 C41 C46 C45 176.77(11) . . . . ?
C44 C45 C46 C41 0.2(2) . . . . ?
C14 N2 C51 C52 -87.04(13) . . . . ?
C32 N2 C51 C52 92.61(13) . . . . ?
C14 N2 C51 C56 92.06(13) . . . . ?
C32 N2 C51 C56 -88.28(14) . . . . ?
C56 C51 C52 C53 0.41(19) . . . . ?
N2 C51 C52 C53 179.51(11) . . . . ?
C51 C52 C53 C54 0.1(2) . . . . ?
C52 C53 C54 C55 -0.4(2) . . . . ?
C53 C54 C55 C56 0.3(2) . . . . ?
C52 C51 C56 C55 -0.53(19) . . . . ?
N2 C51 C56 C55 -179.63(11) . . . . ?
C54 C55 C56 C51 0.2(2) . . . . ?
C11 B1 C61 C62 76.12(16) . . . . ?
C21 B1 C61 C62 -105.65(15) . . . . ?
C11 B1 C61 C66 -101.53(14) . . . . ?
C21 B1 C61 C66 76.70(16) . . . . ?
C66 C61 C62 C63 -2.03(19) . . . . ?
B1 C61 C62 C63 -179.73(12) . . . . ?
C66 C61 C62 C67 176.30(12) . . . . ?
B1 C61 C62 C67 -1.40(19) . . . . ?
C61 C62 C63 C64 1.4(2) . . . . ?
C67 C62 C63 C64 -176.92(13) . . . . ?
C62 C63 C64 C65 0.1(2) . . . . ?
C62 C63 C64 C68 -179.67(12) . . . . ?
C63 C64 C65 C66 -1.1(2) . . . . ?
C68 C64 C65 C66 178.75(12) . . . . ?
C64 C65 C66 C61 0.4(2) . . . . ?
C64 C65 C66 C69 179.54(13) . . . . ?
C62 C61 C66 C65 1.15(19) . . . . ?
B1 C61 C66 C65 178.91(12) . . . . ?
C62 C61 C66 C69 -177.98(13) . . . . ?
B1 C61 C66 C69 -0.21(19) . . . . ?
C15 B2 C71 C72 86.51(14) . . . . ?
C31 B2 C71 C72 -95.61(15) . . . . ?
C15 B2 C71 C76 -85.50(14) . . . . ?
C31 B2 C71 C76 92.38(15) . . . . ?
C76 C71 C72 C73 2.82(19) . . . . ?
B2 C71 C72 C73 -169.34(12) . . . . ?
C76 C71 C72 C77 -177.84(12) . . . . ?
B2 C71 C72 C77 10.01(19) . . . . ?
C71 C72 C73 C74 0.3(2) . . . . ?
C77 C72 C73 C74 -179.00(13) . . . . ?
C72 C73 C74 C75 -3.0(2) . . . . ?
C72 C73 C74 C78 176.45(13) . . . . ?
C73 C74 C75 C76 2.5(2) . . . . ?
C78 C74 C75 C76 -176.94(13) . . . . ?
C74 C75 C76 C71 0.6(2) . . . . ?
C74 C75 C76 C79 179.96(13) . . . . ?
C72 C71 C76 C75 -3.30(19) . . . . ?
B2 C71 C76 C75 168.90(12) . . . . ?
C72 C71 C76 C79 177.38(12) . . . . ?
B2 C71 C76 C79 -10.42(19) . . . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.045

