# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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#######################################################################

data_mas195_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2279526'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H19 B'
_chemical_formula_sum            'C34 H19 B'
_chemical_formula_weight         438.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0008 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.6520(17)
_cell_length_b                   4.9020(14)
_cell_length_c                   21.6450(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.110(11)
_cell_angle_gamma                90
_cell_volume                     2070.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19177
_cell_measurement_theta_min      0.910
_cell_measurement_theta_max      27.930

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61992
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5460
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.910
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.727
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             5460
_reflns_number_gt                4883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1467P)²+2.1943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5460
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2818
_refine_ls_wR_factor_gt          0.2748
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14544(13) 0.4903(5) 0.55285(12) 0.0199(5) Uani 1 1 d . . . . .
H1 H 0.162611 0.408228 0.521596 0.024 Uiso 1 1 calc R U . . .
C2 C 0.08377(13) 0.4053(6) 0.55715(13) 0.0225(5) Uani 1 1 d . . . . .
H2 H 0.059057 0.264674 0.529027 0.027 Uiso 1 1 calc R U . . .
C3 C 0.05638(13) 0.5242(6) 0.60296(14) 0.0251(6) Uani 1 1 d . . . . .
H3 H 0.013703 0.463108 0.605576 0.030 Uiso 1 1 calc R U . . .
C4 C 0.09167(14) 0.7273(6) 0.64336(14) 0.0253(6) Uani 1 1 d . . . . .
H4 H 0.073096 0.807410 0.673848 0.030 Uiso 1 1 calc R U . . .
C5 C 0.15607(13) 0.8205(6) 0.64033(13) 0.0211(5) Uani 1 1 d . . . . .
C6 C 0.19186(14) 1.0315(6) 0.68059(13) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.171066 1.125366 0.707608 0.028 Uiso 1 1 calc R U . . .
C7 C 0.25723(14) 1.1072(6) 0.68198(12) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.28907(13) 0.9643(5) 0.64138(12) 0.0195(5) Uani 1 1 d . . . . .
C9 C 0.29316(16) 1.3238(6) 0.72358(13) 0.0254(6) Uani 1 1 d . . . . .
H9 H 0.270988 1.426962 0.747973 0.030 Uiso 1 1 calc R U . . .
C10 C 0.35897(16) 1.3820(6) 0.72820(13) 0.0273(6) Uani 1 1 d . . . . .
H10 H 0.381909 1.531467 0.754159 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39334(15) 1.2210(6) 0.69453(13) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.440273 1.256976 0.700836 0.031 Uiso 1 1 calc R U . . .
C12 C 0.36103(13) 1.0133(6) 0.65282(12) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.39952(13) 0.8322(6) 0.62310(12) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.36311(12) 0.6659(5) 0.56982(12) 0.0186(5) Uani 1 1 d . . . . .
C15 C 0.47117(14) 0.8160(6) 0.64704(14) 0.0250(6) Uani 1 1 d . . . . .
H15 H 0.496377 0.929315 0.682317 0.030 Uiso 1 1 calc R U . . .
C16 C 0.50529(13) 0.6355(7) 0.61946(13) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.553866 0.625165 0.636478 0.031 Uiso 1 1 calc R U . . .
C17 C 0.47005(13) 0.4689(6) 0.56740(14) 0.0242(5) Uani 1 1 d . . . . .
H17 H 0.494393 0.344610 0.549449 0.029 Uiso 1 1 calc R U . . .
C18 C 0.39837(13) 0.4848(6) 0.54143(12) 0.0198(5) Uani 1 1 d . . . . .
C19 C 0.35964(13) 0.3250(5) 0.48326(12) 0.0193(5) Uani 1 1 d . . . . .
C20 C 0.29065(12) 0.4077(5) 0.44566(12) 0.0179(5) Uani 1 1 d . . . . .
C21 C 0.38966(13) 0.1131(6) 0.46102(14) 0.0230(5) Uani 1 1 d . . . . .
H21 H 0.433624 0.051456 0.487438 0.028 Uiso 1 1 calc R U . . .
C22 C 0.35758(14) -0.0165(6) 0.40035(14) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.378943 -0.167713 0.387436 0.030 Uiso 1 1 calc R U . . .
C23 C 0.29613(14) 0.0760(6) 0.36064(13) 0.0226(5) Uani 1 1 d . . . . .
H23 H 0.276083 -0.002351 0.318530 0.027 Uiso 1 1 calc R U . . .
C24 C 0.26145(13) 0.2897(5) 0.38159(12) 0.0191(5) Uani 1 1 d . . . . .
C25 C 0.19876(13) 0.3866(6) 0.34018(12) 0.0199(5) Uani 1 1 d . . . . .
H25 H 0.179870 0.310081 0.297732 0.024 Uiso 1 1 calc R U . . .
C26 C 0.16319(12) 0.5927(5) 0.35952(12) 0.0185(5) Uani 1 1 d . . . . .
C27 C 0.10046(13) 0.6983(6) 0.31586(13) 0.0226(5) Uani 1 1 d . . . . .
H27 H 0.082735 0.628290 0.272647 0.027 Uiso 1 1 calc R U . . .
C28 C 0.06562(13) 0.8989(6) 0.33557(13) 0.0239(5) Uani 1 1 d . . . . .
H28 H 0.023753 0.967011 0.306237 0.029 Uiso 1 1 calc R U . . .
C29 C 0.09204(13) 1.0051(6) 0.39977(13) 0.0226(5) Uani 1 1 d . . . . .
H29 H 0.068057 1.146829 0.412966 0.027 Uiso 1 1 calc R U . . .
C30 C 0.15135(13) 0.9069(5) 0.44290(12) 0.0195(5) Uani 1 1 d . . . . .
H30 H 0.167688 0.980821 0.485810 0.023 Uiso 1 1 calc R U . . .
C31 C 0.18957(12) 0.6959(5) 0.42530(12) 0.0173(5) Uani 1 1 d . . . . .
C32 C 0.25254(12) 0.5956(5) 0.46949(12) 0.0170(5) Uani 1 1 d . . . . .
C33 C 0.25001(12) 0.7802(5) 0.59293(12) 0.0182(5) Uani 1 1 d . . . . .
C34 C 0.18427(12) 0.6999(5) 0.59451(12) 0.0182(5) Uani 1 1 d . . . . .
B1 B 0.28443(14) 0.6804(6) 0.54261(14) 0.0177(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(4) . ?
C1 C34 1.428(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(4) . ?
C5 C34 1.432(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.432(4) . ?
C7 C8 1.440(4) . ?
C8 C33 1.418(3) . ?
C8 C12 1.444(4) . ?
C9 C10 1.360(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.473(4) . ?
C13 C15 1.401(4) . ?
C13 C14 1.411(4) . ?
C14 C18 1.410(4) . ?
C14 B1 1.538(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.476(4) . ?
C19 C21 1.375(4) . ?
C19 C20 1.448(3) . ?
C20 C32 1.414(3) . ?
C20 C24 1.440(3) . ?
C21 C22 1.413(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.357(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.427(3) . ?
C26 C31 1.439(3) . ?
C27 C28 1.367(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.426(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.426(3) . ?
C32 B1 1.559(4) . ?
C33 C34 1.425(3) . ?
C33 B1 1.561(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C34 121.2(2) . . ?
C2 C1 H1 119.4 . . ?
C34 C1 H1 119.4 . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 C34 119.0(2) . . ?
C4 C5 C34 119.7(3) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C9 120.7(3) . . ?
C6 C7 C8 119.4(2) . . ?
C9 C7 C8 119.9(3) . . ?
C33 C8 C7 119.9(2) . . ?
C33 C8 C12 122.5(2) . . ?
C7 C8 C12 117.7(2) . . ?
C10 C9 C7 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C7 C9 H9 120.0 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C8 119.0(3) . . ?
C11 C12 C13 121.1(2) . . ?
C8 C12 C13 119.8(2) . . ?
C15 C13 C14 119.0(3) . . ?
C15 C13 C12 121.9(2) . . ?
C14 C13 C12 119.1(2) . . ?
C18 C14 C13 120.4(2) . . ?
C18 C14 B1 119.6(2) . . ?
C13 C14 B1 120.0(2) . . ?
C16 C15 C13 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C13 C15 H15 119.9 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C14 119.2(2) . . ?
C17 C18 C19 121.2(2) . . ?
C14 C18 C19 119.5(2) . . ?
C21 C19 C20 119.2(2) . . ?
C21 C19 C18 121.3(2) . . ?
C20 C19 C18 119.3(2) . . ?
C32 C20 C24 120.3(2) . . ?
C32 C20 C19 122.7(2) . . ?
C24 C20 C19 117.0(2) . . ?
C19 C21 C22 122.5(2) . . ?
C19 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 C20 119.3(2) . . ?
C23 C24 C20 120.4(2) . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 C31 119.1(2) . . ?
C27 C26 C31 119.7(2) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.7(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 122.3(2) . . ?
C32 C31 C26 120.6(2) . . ?
C30 C31 C26 117.1(2) . . ?
C20 C32 C31 118.3(2) . . ?
C20 C32 B1 116.3(2) . . ?
C31 C32 B1 125.3(2) . . ?
C8 C33 C34 118.3(2) . . ?
C8 C33 B1 115.9(2) . . ?
C34 C33 B1 125.8(2) . . ?
C33 C34 C1 121.8(2) . . ?
C33 C34 C5 120.6(2) . . ?
C1 C34 C5 117.6(2) . . ?
C14 B1 C32 114.8(2) . . ?
C14 B1 C33 114.4(2) . . ?
C32 B1 C33 130.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 C1 C2 C3 0.4(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C3 C4 C5 C34 -0.1(4) . . . . ?
C4 C5 C6 C7 174.3(2) . . . . ?
C34 C5 C6 C7 -6.8(4) . . . . ?
C5 C6 C7 C9 -180.0(2) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C33 10.3(4) . . . . ?
C9 C7 C8 C33 -170.1(2) . . . . ?
C6 C7 C8 C12 -168.8(2) . . . . ?
C9 C7 C8 C12 10.8(4) . . . . ?
C6 C7 C9 C10 175.0(3) . . . . ?
C8 C7 C9 C10 -4.6(4) . . . . ?
C7 C9 C10 C11 -3.1(4) . . . . ?
C9 C10 C11 C12 4.4(4) . . . . ?
C10 C11 C12 C8 2.1(4) . . . . ?
C10 C11 C12 C13 -174.3(3) . . . . ?
C33 C8 C12 C11 171.4(2) . . . . ?
C7 C8 C12 C11 -9.5(4) . . . . ?
C33 C8 C12 C13 -12.1(4) . . . . ?
C7 C8 C12 C13 166.9(2) . . . . ?
C11 C12 C13 C15 15.9(4) . . . . ?
C8 C12 C13 C15 -160.4(3) . . . . ?
C11 C12 C13 C14 -165.4(3) . . . . ?
C8 C12 C13 C14 18.2(4) . . . . ?
C15 C13 C14 C18 0.4(4) . . . . ?
C12 C13 C14 C18 -178.3(2) . . . . ?
C15 C13 C14 B1 -179.9(2) . . . . ?
C12 C13 C14 B1 1.4(4) . . . . ?
C14 C13 C15 C16 -1.2(4) . . . . ?
C12 C13 C15 C16 177.4(3) . . . . ?
C13 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C14 -1.5(4) . . . . ?
C16 C17 C18 C19 175.7(3) . . . . ?
C13 C14 C18 C17 0.9(4) . . . . ?
B1 C14 C18 C17 -178.7(2) . . . . ?
C13 C14 C18 C19 -176.3(2) . . . . ?
B1 C14 C18 C19 4.0(4) . . . . ?
C17 C18 C19 C21 14.4(4) . . . . ?
C14 C18 C19 C21 -168.4(2) . . . . ?
C17 C18 C19 C20 -160.2(3) . . . . ?
C14 C18 C19 C20 17.0(4) . . . . ?
C21 C19 C20 C32 170.6(2) . . . . ?
C18 C19 C20 C32 -14.6(4) . . . . ?
C21 C19 C20 C24 -9.5(4) . . . . ?
C18 C19 C20 C24 165.3(2) . . . . ?
C20 C19 C21 C22 4.4(4) . . . . ?
C18 C19 C21 C22 -170.2(3) . . . . ?
C19 C21 C22 C23 2.8(4) . . . . ?
C21 C22 C23 C24 -4.5(4) . . . . ?
C22 C23 C24 C25 179.1(3) . . . . ?
C22 C23 C24 C20 -1.0(4) . . . . ?
C32 C20 C24 C25 7.7(4) . . . . ?
C19 C20 C24 C25 -172.2(2) . . . . ?
C32 C20 C24 C23 -172.2(2) . . . . ?
C19 C20 C24 C23 7.9(4) . . . . ?
C23 C24 C25 C26 179.2(2) . . . . ?
C20 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 177.4(3) . . . . ?
C24 C25 C26 C31 -4.1(4) . . . . ?
C25 C26 C27 C28 179.4(3) . . . . ?
C31 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 178.5(3) . . . . ?
C29 C30 C31 C26 0.7(4) . . . . ?
C25 C26 C31 C32 2.2(4) . . . . ?
C27 C26 C31 C32 -179.3(2) . . . . ?
C25 C26 C31 C30 -179.9(2) . . . . ?
C27 C26 C31 C30 -1.4(4) . . . . ?
C24 C20 C32 C31 -9.4(4) . . . . ?
C19 C20 C32 C31 170.4(2) . . . . ?
C24 C20 C32 B1 171.8(2) . . . . ?
C19 C20 C32 B1 -8.3(4) . . . . ?
C30 C31 C32 C20 -173.2(2) . . . . ?
C26 C31 C32 C20 4.5(4) . . . . ?
C30 C31 C32 B1 5.4(4) . . . . ?
C26 C31 C32 B1 -176.8(2) . . . . ?
C7 C8 C33 C34 -12.6(4) . . . . ?
C12 C8 C33 C34 166.5(2) . . . . ?
C7 C8 C33 B1 168.2(2) . . . . ?
C12 C8 C33 B1 -12.7(4) . . . . ?
C8 C33 C34 C1 -172.0(2) . . . . ?
B1 C33 C34 C1 7.1(4) . . . . ?
C8 C33 C34 C5 5.4(4) . . . . ?
B1 C33 C34 C5 -175.5(2) . . . . ?
C2 C1 C34 C33 176.7(2) . . . . ?
C2 C1 C34 C5 -0.8(4) . . . . ?
C6 C5 C34 C33 4.3(4) . . . . ?
C4 C5 C34 C33 -176.8(2) . . . . ?
C6 C5 C34 C1 -178.2(2) . . . . ?
C4 C5 C34 C1 0.7(4) . . . . ?
C18 C14 B1 C32 -25.9(3) . . . . ?
C13 C14 B1 C32 154.4(2) . . . . ?
C18 C14 B1 C33 154.6(2) . . . . ?
C13 C14 B1 C33 -25.1(3) . . . . ?
C20 C32 B1 C14 27.7(3) . . . . ?
C31 C32 B1 C14 -151.0(2) . . . . ?
C20 C32 B1 C33 -152.9(3) . . . . ?
C31 C32 B1 C33 28.5(4) . . . . ?
C8 C33 B1 C14 30.3(3) . . . . ?
C34 C33 B1 C14 -148.8(2) . . . . ?
C8 C33 B1 C32 -149.2(3) . . . . ?
C34 C33 B1 C32 31.7(4) . . . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_mas195m-phcl-mecn_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2279527'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H19 B'
_chemical_formula_sum            'C34 H19 B'
_chemical_formula_weight         438.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0008 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   34.6300(19)
_cell_length_b                   34.6300(19)
_cell_length_c                   4.8030(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4988.2(7)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20110
_cell_measurement_theta_min      1.026
_cell_measurement_theta_max      27.811

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30905
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.026
_diffrn_reflns_theta_max         27.811
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6301
_reflns_number_gt                5735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.775
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+1.0667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6301
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.78455(7) 0.50742(8) 0.6865(5) 0.0367(4) Uani 1 1 d . . . . .
H1 H 0.767985 0.519444 0.770186 0.044 Uiso 1 1 calc R U . . .
C2 C 0.77653(8) 0.46616(8) 0.7671(5) 0.0417(5) Uani 1 1 d . . . . .
H2 H 0.754932 0.450351 0.907204 0.050 Uiso 1 1 calc R U . . .
C3 C 0.79987(9) 0.44671(8) 0.6453(6) 0.0442(5) Uani 1 1 d . . . . .
H3 H 0.793699 0.417845 0.700772 0.053 Uiso 1 1 calc R U . . .
C4 C 0.83147(8) 0.46984(8) 0.4465(5) 0.0406(5) Uani 1 1 d . . . . .
H4 H 0.847313 0.456873 0.364888 0.049 Uiso 1 1 calc R U . . .
C5 C 0.84092(7) 0.51303(7) 0.3605(5) 0.0347(4) Uani 1 1 d . . . . .
C6 C 0.87244(7) 0.53624(8) 0.1542(5) 0.0366(4) Uani 1 1 d . . . . .
H6 H 0.886089 0.521978 0.060684 0.044 Uiso 1 1 calc R U . . .
C7 C 0.88446(7) 0.57966(8) 0.0813(5) 0.0351(4) Uani 1 1 d . . . . .
C8 C 0.86375(7) 0.60132(7) 0.2217(4) 0.0334(4) Uani 1 1 d . . . . .
C9 C 0.91714(7) 0.60261(8) -0.1282(5) 0.0396(5) Uani 1 1 d . . . . .
H9 H 0.929019 0.587382 -0.229862 0.048 Uiso 1 1 calc R U . . .
C10 C 0.93141(8) 0.64613(8) -0.1836(5) 0.0409(5) Uani 1 1 d . . . . .
H10 H 0.952549 0.661107 -0.327466 0.049 Uiso 1 1 calc R U . . .
C11 C 0.91469(7) 0.66909(8) -0.0265(5) 0.0393(5) Uani 1 1 d . . . . .
H11 H 0.926400 0.700008 -0.060000 0.047 Uiso 1 1 calc R U . . .
C12 C 0.88209(7) 0.64847(7) 0.1734(5) 0.0345(4) Uani 1 1 d . . . . .
C13 C 0.86838(7) 0.67411(8) 0.3513(5) 0.0362(4) Uani 1 1 d . . . . .
C14 C 0.82947(7) 0.65113(7) 0.5158(5) 0.0353(4) Uani 1 1 d . . . . .
C15 C 0.89359(8) 0.72069(8) 0.3658(5) 0.0407(5) Uani 1 1 d . . . . .
H15 H 0.919289 0.736535 0.252122 0.049 Uiso 1 1 calc R U . . .
C16 C 0.88094(9) 0.74364(8) 0.5465(6) 0.0447(5) Uani 1 1 d . . . . .
H16 H 0.898551 0.775194 0.557727 0.054 Uiso 1 1 calc R U . . .
C17 C 0.84328(9) 0.72157(9) 0.7104(5) 0.0437(5) Uani 1 1 d . . . . .
H17 H 0.835469 0.737923 0.834515 0.052 Uiso 1 1 calc R U . . .
C18 C 0.81662(8) 0.67514(8) 0.6940(5) 0.0385(4) Uani 1 1 d . . . . .
C19 C 0.77428(8) 0.65090(8) 0.8489(5) 0.0387(5) Uani 1 1 d . . . . .
C20 C 0.74120(8) 0.60664(8) 0.7648(5) 0.0373(4) Uani 1 1 d . . . . .
C21 C 0.76406(10) 0.67145(10) 1.0597(5) 0.0457(5) Uani 1 1 d . . . . .
H21 H 0.786528 0.699811 1.124457 0.055 Uiso 1 1 calc R U . . .
C22 C 0.72125(10) 0.65165(10) 1.1819(5) 0.0486(6) Uani 1 1 d . . . . .
H22 H 0.715636 0.666272 1.330578 0.058 Uiso 1 1 calc R U . . .
C23 C 0.68838(10) 0.61211(10) 1.0885(5) 0.0471(6) Uani 1 1 d . . . . .
H23 H 0.659260 0.599801 1.164678 0.056 Uiso 1 1 calc R U . . .
C24 C 0.69692(8) 0.58852(9) 0.8756(5) 0.0411(5) Uani 1 1 d . . . . .
C25 C 0.66273(8) 0.54815(9) 0.7757(5) 0.0423(5) Uani 1 1 d . . . . .
H25 H 0.633517 0.536566 0.848911 0.051 Uiso 1 1 calc R U . . .
C26 C 0.67034(8) 0.52426(8) 0.5706(5) 0.0388(5) Uani 1 1 d . . . . .
C27 C 0.63482(8) 0.48345(9) 0.4625(5) 0.0451(5) Uani 1 1 d . . . . .
H27 H 0.605465 0.472268 0.532397 0.054 Uiso 1 1 calc R U . . .
C28 C 0.64231(8) 0.46035(9) 0.2613(6) 0.0449(5) Uani 1 1 d . . . . .
H28 H 0.618387 0.433156 0.192524 0.054 Uiso 1 1 calc R U . . .
C29 C 0.68596(8) 0.47701(9) 0.1548(5) 0.0412(5) Uani 1 1 d . . . . .
H29 H 0.691112 0.461318 0.010834 0.049 Uiso 1 1 calc R U . . .
C30 C 0.72055(7) 0.51540(8) 0.2577(5) 0.0372(4) Uani 1 1 d . . . . .
H30 H 0.749558 0.525831 0.183834 0.045 Uiso 1 1 calc R U . . .
C31 C 0.71478(7) 0.54041(8) 0.4718(4) 0.0354(4) Uani 1 1 d . . . . .
C32 C 0.75097(7) 0.58100(7) 0.5763(4) 0.0342(4) Uani 1 1 d . . . . .
C33 C 0.82705(7) 0.57654(7) 0.4023(5) 0.0329(4) Uani 1 1 d . . . . .
C34 C 0.81709(7) 0.53291(7) 0.4801(4) 0.0333(4) Uani 1 1 d . . . . .
B1 B 0.80109(8) 0.60037(8) 0.4981(5) 0.0338(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.368(3) . ?
C1 C34 1.427(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.412(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 C34 1.433(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C9 1.423(3) . ?
C7 C8 1.439(3) . ?
C8 C33 1.419(3) . ?
C8 C12 1.445(3) . ?
C9 C10 1.357(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.471(3) . ?
C13 C15 1.400(3) . ?
C13 C14 1.415(3) . ?
C14 C18 1.411(3) . ?
C14 B1 1.528(3) . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.476(3) . ?
C19 C21 1.382(3) . ?
C19 C20 1.438(3) . ?
C20 C32 1.422(3) . ?
C20 C24 1.437(3) . ?
C21 C22 1.413(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.347(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.429(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.429(4) . ?
C26 C31 1.430(3) . ?
C27 C28 1.359(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.417(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.422(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.427(3) . ?
C32 B1 1.562(3) . ?
C33 C34 1.422(3) . ?
C33 B1 1.563(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C34 121.8(2) . . ?
C2 C1 H1 119.1 . . ?
C34 C1 H1 119.1 . . ?
C1 C2 C3 121.0(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 C34 118.8(2) . . ?
C4 C5 C34 120.2(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C9 120.5(2) . . ?
C6 C7 C8 119.2(2) . . ?
C9 C7 C8 120.3(2) . . ?
C33 C8 C7 120.05(19) . . ?
C33 C8 C12 122.42(19) . . ?
C7 C8 C12 117.53(19) . . ?
C10 C9 C7 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C7 C9 H9 119.8 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 122.7(2) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C8 118.7(2) . . ?
C11 C12 C13 121.3(2) . . ?
C8 C12 C13 119.79(19) . . ?
C15 C13 C14 119.4(2) . . ?
C15 C13 C12 121.4(2) . . ?
C14 C13 C12 119.26(19) . . ?
C18 C14 C13 120.0(2) . . ?
C18 C14 B1 120.0(2) . . ?
C13 C14 B1 120.0(2) . . ?
C16 C15 C13 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C13 C15 H15 120.1 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C14 119.3(2) . . ?
C17 C18 C19 121.5(2) . . ?
C14 C18 C19 119.1(2) . . ?
C21 C19 C20 118.8(2) . . ?
C21 C19 C18 120.9(2) . . ?
C20 C19 C18 120.0(2) . . ?
C32 C20 C24 119.9(2) . . ?
C32 C20 C19 122.2(2) . . ?
C24 C20 C19 118.0(2) . . ?
C19 C21 C22 122.1(3) . . ?
C19 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 C20 119.9(2) . . ?
C23 C24 C20 119.7(2) . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 121.3(2) . . ?
C25 C26 C31 119.2(2) . . ?
C27 C26 C31 119.5(2) . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 122.3(2) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C32 122.2(2) . . ?
C30 C31 C26 117.0(2) . . ?
C32 C31 C26 120.8(2) . . ?
C20 C32 C31 118.2(2) . . ?
C20 C32 B1 116.4(2) . . ?
C31 C32 B1 125.35(19) . . ?
C8 C33 C34 118.11(19) . . ?
C8 C33 B1 116.01(19) . . ?
C34 C33 B1 125.87(19) . . ?
C33 C34 C1 122.5(2) . . ?
C33 C34 C5 120.89(19) . . ?
C1 C34 C5 116.61(19) . . ?
C14 B1 C32 114.71(19) . . ?
C14 B1 C33 114.52(19) . . ?
C32 B1 C33 130.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 C1 C2 C3 -1.0(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -178.7(2) . . . . ?
C3 C4 C5 C34 -0.5(4) . . . . ?
C4 C5 C6 C7 -175.3(2) . . . . ?
C34 C5 C6 C7 6.5(3) . . . . ?
C5 C6 C7 C9 179.3(2) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C33 -9.1(3) . . . . ?
C9 C7 C8 C33 171.4(2) . . . . ?
C6 C7 C8 C12 170.19(19) . . . . ?
C9 C7 C8 C12 -9.3(3) . . . . ?
C6 C7 C9 C10 -174.7(2) . . . . ?
C8 C7 C9 C10 4.8(3) . . . . ?
C7 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 C12 -3.9(4) . . . . ?
C10 C11 C12 C8 -0.9(3) . . . . ?
C10 C11 C12 C13 174.2(2) . . . . ?
C33 C8 C12 C11 -173.4(2) . . . . ?
C7 C8 C12 C11 7.4(3) . . . . ?
C33 C8 C12 C13 11.4(3) . . . . ?
C7 C8 C12 C13 -167.89(19) . . . . ?
C11 C12 C13 C15 -13.3(3) . . . . ?
C8 C12 C13 C15 161.9(2) . . . . ?
C11 C12 C13 C14 168.2(2) . . . . ?
C8 C12 C13 C14 -16.7(3) . . . . ?
C15 C13 C14 C18 -0.5(3) . . . . ?
C12 C13 C14 C18 178.06(19) . . . . ?
C15 C13 C14 B1 178.8(2) . . . . ?
C12 C13 C14 B1 -2.6(3) . . . . ?
C14 C13 C15 C16 1.9(3) . . . . ?
C12 C13 C15 C16 -176.7(2) . . . . ?
C13 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C14 2.2(3) . . . . ?
C16 C17 C18 C19 -175.0(2) . . . . ?
C13 C14 C18 C17 -1.5(3) . . . . ?
B1 C14 C18 C17 179.2(2) . . . . ?
C13 C14 C18 C19 175.72(19) . . . . ?
B1 C14 C18 C19 -3.6(3) . . . . ?
C17 C18 C19 C21 -14.0(3) . . . . ?
C14 C18 C19 C21 168.8(2) . . . . ?
C17 C18 C19 C20 160.3(2) . . . . ?
C14 C18 C19 C20 -16.9(3) . . . . ?
C21 C19 C20 C32 -171.6(2) . . . . ?
C18 C19 C20 C32 14.0(3) . . . . ?
C21 C19 C20 C24 9.0(3) . . . . ?
C18 C19 C20 C24 -165.43(19) . . . . ?
C20 C19 C21 C22 -4.4(3) . . . . ?
C18 C19 C21 C22 170.0(2) . . . . ?
C19 C21 C22 C23 -2.0(4) . . . . ?
C21 C22 C23 C24 3.5(4) . . . . ?
C22 C23 C24 C25 -178.7(2) . . . . ?
C22 C23 C24 C20 1.4(3) . . . . ?
C32 C20 C24 C25 -6.9(3) . . . . ?
C19 C20 C24 C25 172.5(2) . . . . ?
C32 C20 C24 C23 172.9(2) . . . . ?
C19 C20 C24 C23 -7.6(3) . . . . ?
C23 C24 C25 C26 -179.2(2) . . . . ?
C20 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C27 -178.1(2) . . . . ?
C24 C25 C26 C31 3.5(3) . . . . ?
C25 C26 C27 C28 179.7(2) . . . . ?
C31 C26 C27 C28 -1.9(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C30 1.6(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 -179.0(2) . . . . ?
C29 C30 C31 C26 -2.0(3) . . . . ?
C25 C26 C31 C30 -178.5(2) . . . . ?
C27 C26 C31 C30 3.1(3) . . . . ?
C25 C26 C31 C32 -1.4(3) . . . . ?
C27 C26 C31 C32 -179.8(2) . . . . ?
C24 C20 C32 C31 8.8(3) . . . . ?
C19 C20 C32 C31 -170.6(2) . . . . ?
C24 C20 C32 B1 -171.87(19) . . . . ?
C19 C20 C32 B1 8.7(3) . . . . ?
C30 C31 C32 C20 172.2(2) . . . . ?
C26 C31 C32 C20 -4.8(3) . . . . ?
C30 C31 C32 B1 -7.0(3) . . . . ?
C26 C31 C32 B1 176.0(2) . . . . ?
C7 C8 C33 C34 11.7(3) . . . . ?
C12 C8 C33 C34 -167.56(19) . . . . ?
C7 C8 C33 B1 -168.40(19) . . . . ?
C12 C8 C33 B1 12.4(3) . . . . ?
C8 C33 C34 C1 172.1(2) . . . . ?
B1 C33 C34 C1 -7.8(3) . . . . ?
C8 C33 C34 C5 -5.4(3) . . . . ?
B1 C33 C34 C5 174.7(2) . . . . ?
C2 C1 C34 C33 -177.4(2) . . . . ?
C2 C1 C34 C5 0.2(3) . . . . ?
C6 C5 C34 C33 -3.6(3) . . . . ?
C4 C5 C34 C33 178.2(2) . . . . ?
C6 C5 C34 C1 178.8(2) . . . . ?
C4 C5 C34 C1 0.5(3) . . . . ?
C18 C14 B1 C32 25.1(3) . . . . ?
C13 C14 B1 C32 -154.20(19) . . . . ?
C18 C14 B1 C33 -155.4(2) . . . . ?
C13 C14 B1 C33 25.3(3) . . . . ?
C20 C32 B1 C14 -27.3(3) . . . . ?
C31 C32 B1 C14 151.9(2) . . . . ?
C20 C32 B1 C33 153.3(2) . . . . ?
C31 C32 B1 C33 -27.5(4) . . . . ?
C8 C33 B1 C14 -29.8(3) . . . . ?
C34 C33 B1 C14 150.2(2) . . . . ?
C8 C33 B1 C32 149.6(2) . . . . ?
C34 C33 B1 C32 -30.4(4) . . . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050




####################################################################### 
# 
# 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_MAS223X_a
_database_code_depnum_ccdc_archive 'CCDC 2279528'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H45 N3 O4, C34 H19 B'
_chemical_formula_sum            'C88 H64 B N3 O4'
_chemical_formula_weight         1238.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0008 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 '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                   26.86(2)
_cell_length_b                   14.399(15)
_cell_length_c                   16.935(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.99(11)
_cell_angle_gamma                90
_cell_volume                     6264(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4226
_cell_measurement_theta_min      1.414
_cell_measurement_theta_max      23.099

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91085
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_av_R_equivalents  0.2593
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         23.099
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             12534
_reflns_number_gt                2705
_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       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1427P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12534
_refine_ls_number_parameters     873
_refine_ls_number_restraints     882
_refine_ls_R_factor_all          0.3558
_refine_ls_R_factor_gt           0.1427
_refine_ls_wR_factor_ref         0.4546
_refine_ls_wR_factor_gt          0.3528
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.1318(5) 0.2896(10) 0.6604(6) 0.149(4) Uani 1 1 d . . . . .
H1_1 H 0.155372 0.249805 0.644357 0.179 Uiso 1 1 calc R U . . .
C2_1 C 0.0801(4) 0.2677(11) 0.6428(6) 0.166(5) Uani 1 1 d . . . . .
H2_1 H 0.067594 0.214022 0.610476 0.200 Uiso 1 1 calc R U . . .
C3_1 C 0.0450(5) 0.3206(12) 0.6703(7) 0.164(5) Uani 1 1 d . . . . .
H3_1 H 0.009817 0.301258 0.658863 0.197 Uiso 1 1 calc R U . . .
C4_1 C 0.0614(5) 0.3999(12) 0.7135(7) 0.172(5) Uani 1 1 d . . . . .
H4_1 H 0.037609 0.438269 0.730334 0.207 Uiso 1 1 calc R U . . .
C5_1 C 0.1145(5) 0.4240(11) 0.7329(6) 0.145(4) Uani 1 1 d . . . . .
C6_1 C 0.1302(5) 0.5079(11) 0.7780(6) 0.158(4) Uani 1 1 d . . . . .
H6_1 H 0.105574 0.549602 0.788625 0.189 Uiso 1 1 calc R U . . .
C7_1 C 0.1849(5) 0.5262(10) 0.8064(6) 0.137(4) Uani 1 1 d . . . . .
C8_1 C 0.2213(5) 0.4787(10) 0.7826(5) 0.146(4) Uani 1 1 d . . . . .
C9_1 C 0.1989(5) 0.6129(10) 0.8533(6) 0.148(4) Uani 1 1 d . . . . .
H9_1 H 0.173650 0.653982 0.863062 0.178 Uiso 1 1 calc R U . . .
C10_1 C 0.2510(5) 0.6296(10) 0.8818(5) 0.150(4) Uani 1 1 d . . . . .
H10_1 H 0.262358 0.683049 0.915066 0.180 Uiso 1 1 calc R U . . .
C11_1 C 0.2880(5) 0.5734(11) 0.8649(6) 0.150(4) Uani 1 1 d . . . . .
H11_1 H 0.323587 0.591197 0.884528 0.180 Uiso 1 1 calc R U . . .
C12_1 C 0.2751(5) 0.4899(11) 0.8193(6) 0.140(4) Uani 1 1 d . . . . .
C13_1 C 0.3144(5) 0.4301(10) 0.8073(6) 0.139(4) Uani 1 1 d . . . . .
C14_1 C 0.2999(4) 0.3606(9) 0.7433(5) 0.130(3) Uani 1 1 d . . . . .
C15_1 C 0.3655(5) 0.4310(9) 0.8577(5) 0.147(4) Uani 1 1 d . . . . .
H15_1 H 0.374752 0.473672 0.902340 0.176 Uiso 1 1 calc R U . . .
C16_1 C 0.4037(5) 0.3725(11) 0.8458(6) 0.167(5) Uani 1 1 d . . . . .
H16_1 H 0.438729 0.376613 0.879659 0.200 Uiso 1 1 calc R U . . .
C17_1 C 0.3890(4) 0.3088(9) 0.7837(6) 0.141(4) Uani 1 1 d . . . . .
H17_1 H 0.414481 0.267220 0.775332 0.169 Uiso 1 1 calc R U . . .
C18_1 C 0.3382(5) 0.3022(10) 0.7320(6) 0.142(4) Uani 1 1 d . . . . .
C19_1 C 0.3228(5) 0.2310(12) 0.6682(7) 0.151(4) Uani 1 1 d . . . . .
C20_1 C 0.2737(5) 0.2426(11) 0.5990(6) 0.150(4) Uani 1 1 d . . . . .
C21_1 C 0.3519(5) 0.1548(11) 0.6650(7) 0.164(5) Uani 1 1 d . . . . .
H21_1 H 0.382146 0.145485 0.710271 0.196 Uiso 1 1 calc R U . . .
C22_1 C 0.3422(5) 0.0905(10) 0.6038(7) 0.159(5) Uani 1 1 d . . . . .
H22_1 H 0.364609 0.038592 0.607709 0.190 Uiso 1 1 calc R U . . .
C23_1 C 0.2986(5) 0.1018(11) 0.5348(7) 0.160(5) Uani 1 1 d . . . . .
H23_1 H 0.290857 0.057533 0.491318 0.192 Uiso 1 1 calc R U . . .
C24_1 C 0.2667(5) 0.1798(11) 0.5312(7) 0.144(4) Uani 1 1 d . . . . .
C25_1 C 0.2241(5) 0.1981(12) 0.4622(7) 0.169(5) Uani 1 1 d . . . . .
H25_1 H 0.217539 0.157247 0.416173 0.203 Uiso 1 1 calc R U . . .
C26_1 C 0.1912(5) 0.2729(12) 0.4581(6) 0.148(4) Uani 1 1 d . . . . .
C27_1 C 0.1490(5) 0.2917(13) 0.3827(7) 0.170(5) Uani 1 1 d . . . . .
H27_1 H 0.143442 0.252739 0.335652 0.204 Uiso 1 1 calc R U . . .
C28_1 C 0.1189(5) 0.3642(12) 0.3820(7) 0.166(5) Uani 1 1 d . . . . .
H28_1 H 0.092248 0.377550 0.332462 0.199 Uiso 1 1 calc R U . . .
C29_1 C 0.1238(4) 0.4237(10) 0.4510(6) 0.162(5) Uani 1 1 d . . . . .
H29_1 H 0.100195 0.473788 0.447226 0.195 Uiso 1 1 calc R U . . .
C30_1 C 0.1622(4) 0.4088(10) 0.5221(6) 0.151(4) Uani 1 1 d . . . . .
H30_1 H 0.166255 0.449509 0.567722 0.181 Uiso 1 1 calc R U . . .
C31_1 C 0.1969(5) 0.3313(10) 0.5284(6) 0.142(4) Uani 1 1 d . . . . .
C32_1 C 0.2375(5) 0.3132(10) 0.6017(5) 0.142(4) Uani 1 1 d . . . . .
C33_1 C 0.2029(4) 0.3962(9) 0.7259(6) 0.138(4) Uani 1 1 d . . . . .
C36_1 C 0.1500(5) 0.3787(11) 0.7057(6) 0.144(4) Uani 1 1 d . . . . .
B1_1 B 0.2457(5) 0.3603(10) 0.6890(7) 0.127(4) Uani 1 1 d . . . . .
O1_2 O 0.1737(3) 0.7765(6) 0.6925(4) 0.155(3) Uani 1 1 d . . . . .
O2_2 O 0.0774(3) 0.7904(7) 0.4236(4) 0.162(3) Uani 1 1 d . . . . .
O3_2 O 0.5355(3) 0.2223(7) 0.6859(4) 0.149(3) Uani 1 1 d . . . . .
O4_2 O 0.5368(3) 0.5104(7) 0.7917(4) 0.156(3) Uani 1 1 d . . . . .
N1_2 N 0.3076(3) 0.5036(7) 0.5350(4) 0.127(3) Uani 1 1 d . . . . .
N2_2 N 0.1239(3) 0.7782(8) 0.5587(4) 0.144(3) Uani 1 1 d . . . . .
N3_2 N 0.5347(4) 0.3646(9) 0.7383(5) 0.135(3) Uani 1 1 d . . . . .
C1_2 C 0.2774(4) 0.5858(9) 0.6401(5) 0.144(4) Uani 1 1 d . . . . .
H1_2 H 0.305156 0.559204 0.682478 0.173 Uiso 1 1 calc R U . . .
C2_2 C 0.2419(4) 0.6482(9) 0.6580(5) 0.146(4) Uani 1 1 d . . . . .
H2_2 H 0.246988 0.667726 0.713413 0.175 Uiso 1 1 calc R U . . .
C3_2 C 0.2012(4) 0.6806(10) 0.5989(5) 0.145(4) Uani 1 1 d . . . . .
C4_2 C 0.1918(4) 0.6594(10) 0.5161(5) 0.143(4) Uani 1 1 d . . . . .
C5_2 C 0.2275(4) 0.5922(9) 0.4950(5) 0.138(4) Uani 1 1 d . . . . .
C6_2 C 0.1510(4) 0.6912(10) 0.4551(5) 0.145(4) Uani 1 1 d . . . . .
C7_2 C 0.1416(4) 0.6660(9) 0.3712(5) 0.145(4) Uani 1 1 d . . . . .
H7_2 H 0.113760 0.692697 0.329226 0.175 Uiso 1 1 calc R U . . .
C8_2 C 0.1744(4) 0.6013(10) 0.3526(5) 0.146(4) Uani 1 1 d . . . . .
H8_2 H 0.167916 0.581705 0.296944 0.175 Uiso 1 1 calc R U . . .
C9_2 C 0.2165(4) 0.5639(10) 0.4125(5) 0.147(4) Uani 1 1 d . . . . .
C10_2 C 0.2450(4) 0.4796(10) 0.3975(5) 0.135(4) Uani 1 1 d . . . . .
C11_2 C 0.2894(4) 0.4586(11) 0.4596(5) 0.139(4) Uani 1 1 d . . . . .
C12_2 C 0.2304(4) 0.4325(11) 0.3249(6) 0.154(5) Uani 1 1 d . . . . .
H12_2 H 0.201858 0.454511 0.281196 0.184 Uiso 1 1 calc R U . . .
C13_2 C 0.2566(4) 0.3519(10) 0.3134(6) 0.146(4) Uani 1 1 d . . . . .
H13_2 H 0.244603 0.315509 0.264707 0.176 Uiso 1 1 calc R U . . .
C14_2 C 0.3001(4) 0.3280(9) 0.3748(5) 0.144(4) Uani 1 1 d . . . . .
H14_2 H 0.320578 0.277650 0.365485 0.173 Uiso 1 1 calc R U . . .
C15_2 C 0.3158(4) 0.3729(10) 0.4494(5) 0.136(4) Uani 1 1 d . . . . .
C16_2 C 0.3649(4) 0.3515(10) 0.5140(6) 0.129(4) Uani 1 1 d . . . . .
C17_2 C 0.3847(4) 0.4100(10) 0.5757(6) 0.133(4) Uani 1 1 d . . . . .
C18_2 C 0.3887(5) 0.2623(10) 0.5126(6) 0.137(4) Uani 1 1 d . . . . .
H18_2 H 0.372768 0.215069 0.474452 0.165 Uiso 1 1 calc R U . . .
C19_2 C 0.4372(4) 0.2500(9) 0.5715(6) 0.134(4) Uani 1 1 d . . . . .
H19_2 H 0.454738 0.193010 0.570533 0.161 Uiso 1 1 calc R U . . .
C20_2 C 0.4596(4) 0.3094(10) 0.6266(6) 0.130(4) Uani 1 1 d . . . . .
C21_2 C 0.4376(5) 0.3997(11) 0.6323(5) 0.136(4) Uani 1 1 d . . . . .
C22_2 C 0.4587(5) 0.4647(11) 0.6863(6) 0.132(4) Uani 1 1 d . . . . .
C23_2 C 0.4356(4) 0.5517(10) 0.6910(5) 0.131(4) Uani 1 1 d . . . . .
H23_2 H 0.453283 0.600139 0.726299 0.158 Uiso 1 1 calc R U . . .
C24_2 C 0.3843(4) 0.5611(9) 0.6390(5) 0.138(4) Uani 1 1 d . . . . .
H24_2 H 0.365888 0.615984 0.644242 0.165 Uiso 1 1 calc R U . . .
C25_2 C 0.3601(5) 0.5002(10) 0.5842(5) 0.124(3) Uani 1 1 d . . . . .
C26_2 C 0.2698(4) 0.5647(9) 0.5563(5) 0.135(4) Uani 1 1 d . . . . .
C27_2 C 0.1660(4) 0.7494(10) 0.6204(6) 0.151(4) Uani 1 1 d . . . . .
C28_2 C 0.1142(5) 0.7608(10) 0.4751(6) 0.146(4) Uani 1 1 d . . . . .
C29_2 C 0.5147(6) 0.2984(13) 0.6887(7) 0.145(4) Uani 1 1 d . . . . .
C30_2 C 0.5147(5) 0.4577(13) 0.7440(7) 0.139(4) Uani 1 1 d . . . . .
C31_2 C 0.0896(5) 0.8437(12) 0.5810(6) 0.140(4) Uani 1 1 d . . . . .
C32_2 C 0.0943(5) 0.9397(12) 0.5699(7) 0.154(4) Uani 1 1 d . . . . .
C33_2 C 0.0639(6) 0.9965(12) 0.5966(9) 0.222(7) Uani 1 1 d . . . . .
H33_2 H 0.068917 1.061443 0.592619 0.267 Uiso 1 1 calc R U . . .
C34_2 C 0.0257(6) 0.9677(14) 0.6295(9) 0.206(7) Uani 1 1 d . . . . .
H34_2 H 0.002581 1.010761 0.642959 0.248 Uiso 1 1 calc R U . . .
C35_2 C 0.0219(6) 0.8716(14) 0.6428(8) 0.182(6) Uani 1 1 d . . . . .
H35_2 H -0.001673 0.850082 0.671136 0.219 Uiso 1 1 calc R U . . .
C36_2 C 0.0509(5) 0.8099(12) 0.6162(6) 0.150(4) Uani 1 1 d . . . . .
C37_2 C 0.1359(5) 0.9759(11) 0.5349(8) 0.172(5) Uani 1 1 d . . . . .
H37_2 H 0.146934 0.923194 0.505452 0.206 Uiso 1 1 calc R U . . .
C38_2 C 0.1837(5) 1.0058(11) 0.6054(8) 0.194(6) Uani 1 1 d . . . . .
H38A_2 H 0.212648 1.019359 0.582973 0.291 Uiso 1 1 calc R U . . .
H38B_2 H 0.193656 0.955546 0.645981 0.291 Uiso 1 1 calc R U . . .
H38C_2 H 0.175183 1.061503 0.632070 0.291 Uiso 1 1 calc R U . . .
C39_2 C 0.1197(5) 1.0537(10) 0.4746(7) 0.190(6) Uani 1 1 d . . . . .
H39A_2 H 0.147574 1.066810 0.449661 0.285 Uiso 1 1 calc R U . . .
H39B_2 H 0.112856 1.109245 0.503250 0.285 Uiso 1 1 calc R U . . .
H39C_2 H 0.088011 1.036120 0.431370 0.285 Uiso 1 1 calc R U . . .
C40_2 C 0.0472(4) 0.7038(11) 0.6280(6) 0.151(4) Uani 1 1 d . . . . .
H40_2 H 0.082922 0.676447 0.640605 0.181 Uiso 1 1 calc R U . . .
C41_2 C 0.0245(4) 0.6806(10) 0.6984(5) 0.165(5) Uani 1 1 d . . . . .
H41A_2 H -0.010199 0.708116 0.687046 0.248 Uiso 1 1 calc R U . . .
H41B_2 H 0.047230 0.705642 0.750233 0.248 Uiso 1 1 calc R U . . .
H41C_2 H 0.022022 0.613000 0.703006 0.248 Uiso 1 1 calc R U . . .
C42_2 C 0.0130(5) 0.6611(12) 0.5491(6) 0.234(8) Uani 1 1 d . . . . .
H42A_2 H 0.026233 0.678421 0.502906 0.351 Uiso 1 1 calc R U . . .
H42B_2 H -0.022692 0.683817 0.538561 0.351 Uiso 1 1 calc R U . . .
H42C_2 H 0.013458 0.593302 0.554577 0.351 Uiso 1 1 calc R U . . .
C43_2 C 0.5858(4) 0.3517(9) 0.7937(5) 0.139(4) Uani 1 1 d . . . . .
C44_2 C 0.6304(4) 0.3541(8) 0.7649(6) 0.129(4) Uani 1 1 d . . . . .
C45_2 C 0.6778(4) 0.3418(8) 0.8183(6) 0.134(4) Uani 1 1 d . . . . .
H45_2 H 0.707376 0.346204 0.798539 0.161 Uiso 1 1 calc R U . . .
C46_2 C 0.6854(4) 0.3229(8) 0.9011(6) 0.139(4) Uani 1 1 d . . . . .
H46_2 H 0.719123 0.313192 0.938158 0.167 Uiso 1 1 calc R U . . .
C47_2 C 0.6410(4) 0.3190(8) 0.9268(5) 0.135(4) Uani 1 1 d . . . . .
H47_2 H 0.645543 0.308932 0.983964 0.162 Uiso 1 1 calc R U . . .
C48_2 C 0.5933(4) 0.3281(8) 0.8789(5) 0.119(3) Uani 1 1 d . . . . .
C49_2 C 0.6223(4) 0.3780(9) 0.6720(5) 0.126(4) Uani 1 1 d . . . . .
H49_2 H 0.588150 0.351602 0.638747 0.151 Uiso 1 1 calc R U . . .
C50_2 C 0.6654(4) 0.3355(9) 0.6414(6) 0.161(4) Uani 1 1 d . . . . .
H50A_2 H 0.656333 0.341750 0.581294 0.242 Uiso 1 1 calc R U . . .
H50B_2 H 0.669200 0.269555 0.656403 0.242 Uiso 1 1 calc R U . . .
H50C_2 H 0.698224 0.367844 0.667042 0.242 Uiso 1 1 calc R U . . .
C51_2 C 0.6204(4) 0.4841(9) 0.6614(6) 0.149(4) Uani 1 1 d . . . . .
H51A_2 H 0.609259 0.499450 0.602487 0.223 Uiso 1 1 calc R U . . .
H51B_2 H 0.655100 0.510043 0.687089 0.223 Uiso 1 1 calc R U . . .
H51C_2 H 0.595680 0.510295 0.687959 0.223 Uiso 1 1 calc R U . . .
C52_2 C 0.5457(4) 0.3267(9) 0.9109(5) 0.127(4) Uani 1 1 d . . . . .
H52_2 H 0.514740 0.342523 0.863445 0.153 Uiso 1 1 calc R U . . .
C53_2 C 0.5365(4) 0.2306(9) 0.9407(7) 0.155(4) Uani 1 1 d . . . . .
H53A_2 H 0.503938 0.230348 0.955645 0.233 Uiso 1 1 calc R U . . .
H53B_2 H 0.565479 0.214039 0.989091 0.233 Uiso 1 1 calc R U . . .
H53C_2 H 0.534265 0.185286 0.896583 0.233 Uiso 1 1 calc R U . . .
C54_2 C 0.5495(4) 0.4001(10) 0.9783(6) 0.168(5) Uani 1 1 d . . . . .
H54A_2 H 0.555358 0.461348 0.957338 0.252 Uiso 1 1 calc R U . . .
H54B_2 H 0.578475 0.384848 1.026956 0.252 Uiso 1 1 calc R U . . .
H54C_2 H 0.516927 0.401030 0.993396 0.252 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
C1_1 C2_1 1.370(13) . ?
C1_1 C36_1 1.502(16) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.392(15) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.358(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.410(14) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C36_1 1.343(15) . ?
C5_1 C6_1 1.425(16) . ?
C6_1 C7_1 1.428(14) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.349(14) . ?
C7_1 C9_1 1.468(16) . ?
C8_1 C12_1 1.406(13) . ?
C8_1 C33_1 1.517(15) . ?
C9_1 C10_1 1.361(13) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.377(14) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.415(16) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.422(15) . ?
C13_1 C15_1 1.388(13) . ?
C13_1 C14_1 1.442(15) . ?
C14_1 C18_1 1.384(14) . ?
C14_1 B1_1 1.478(14) . ?
C15_1 C16_1 1.386(14) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.364(15) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.394(13) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.459(17) . ?
C19_1 C21_1 1.358(17) . ?
C19_1 C20_1 1.496(15) . ?
C20_1 C32_1 1.416(15) . ?
C20_1 C24_1 1.430(16) . ?
C21_1 C22_1 1.357(16) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.400(14) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.404(15) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.402(15) . ?
C25_1 C26_1 1.383(16) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C31_1 1.428(15) . ?
C26_1 C27_1 1.464(15) . ?
C27_1 C28_1 1.319(17) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.424(16) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.354(12) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.437(15) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.416(14) . ?
C32_1 B1_1 1.583(15) . ?
C33_1 C36_1 1.383(13) . ?
C33_1 B1_1 1.549(14) . ?
O1_2 C27_2 1.240(10) . ?
O2_2 C28_2 1.189(12) . ?
O3_2 C29_2 1.237(15) . ?
O4_2 C30_2 1.141(14) . ?
N1_2 C11_2 1.388(12) . ?
N1_2 C25_2 1.413(12) . ?
N1_2 C26_2 1.466(12) . ?
N2_2 C27_2 1.361(12) . ?
N2_2 C28_2 1.386(11) . ?
N2_2 C31_2 1.443(14) . ?
N3_2 C29_2 1.280(16) . ?
N3_2 C43_2 1.429(12) . ?
N3_2 C30_2 1.459(16) . ?
C1_2 C26_2 1.407(12) . ?
C1_2 C2_2 1.408(13) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.333(12) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.384(12) . ?
C3_2 C27_2 1.486(15) . ?
C4_2 C6_2 1.348(13) . ?
C4_2 C5_2 1.476(14) . ?
C5_2 C26_2 1.355(12) . ?
C5_2 C9_2 1.402(12) . ?
C6_2 C7_2 1.416(12) . ?
C6_2 C28_2 1.513(15) . ?
C7_2 C8_2 1.380(13) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.389(13) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.495(15) . ?
C10_2 C12_2 1.358(14) . ?
C10_2 C11_2 1.373(13) . ?
C11_2 C15_2 1.458(15) . ?
C12_2 C13_2 1.400(15) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.362(12) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.371(13) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.480(14) . ?
C16_2 C17_2 1.326(14) . ?
C16_2 C18_2 1.438(14) . ?
C17_2 C21_2 1.471(14) . ?
C17_2 C25_2 1.484(14) . ?
C18_2 C19_2 1.400(13) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.279(13) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.444(15) . ?
C20_2 C29_2 1.553(16) . ?
C21_2 C22_2 1.315(15) . ?
C22_2 C23_2 1.410(14) . ?
C22_2 C30_2 1.538(16) . ?
C23_2 C24_2 1.409(12) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.304(13) . ?
C24_2 H24_2 0.9500 . ?
C31_2 C32_2 1.406(16) . ?
C31_2 C36_2 1.427(16) . ?
C32_2 C33_2 1.325(16) . ?
C32_2 C37_2 1.503(16) . ?
C33_2 C34_2 1.367(17) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.411(18) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.344(17) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C40_2 1.547(16) . ?
C37_2 C39_2 1.493(16) . ?
C37_2 C38_2 1.537(15) . ?
C37_2 H37_2 1.0000 . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C40_2 C42_2 1.515(14) . ?
C40_2 C41_2 1.525(12) . ?
C40_2 H40_2 1.0000 . ?
C41_2 H41A_2 0.9800 . ?
C41_2 H41B_2 0.9800 . ?
C41_2 H41C_2 0.9800 . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 C44_2 1.418(13) . ?
C43_2 C48_2 1.439(12) . ?
C44_2 C45_2 1.342(12) . ?
C44_2 C49_2 1.563(12) . ?
C45_2 C46_2 1.383(12) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.386(12) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.307(11) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C52_2 1.528(12) . ?
C49_2 C50_2 1.527(12) . ?
C49_2 C51_2 1.537(14) . ?
C49_2 H49_2 1.0000 . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
C51_2 H51A_2 0.9800 . ?
C51_2 H51B_2 0.9800 . ?
C51_2 H51C_2 0.9800 . ?
C52_2 C53_2 1.517(14) . ?
C52_2 C54_2 1.537(13) . ?
C52_2 H52_2 1.0000 . ?
C53_2 H53A_2 0.9800 . ?
C53_2 H53B_2 0.9800 . ?
C53_2 H53C_2 0.9800 . ?
C54_2 H54A_2 0.9800 . ?
C54_2 H54B_2 0.9800 . ?
C54_2 H54C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C36_1 117.8(13) . . ?
C2_1 C1_1 H1_1 121.1 . . ?
C36_1 C1_1 H1_1 121.1 . . ?
C1_1 C2_1 C3_1 122.9(14) . . ?
C1_1 C2_1 H2_1 118.5 . . ?
C3_1 C2_1 H2_1 118.5 . . ?
C4_1 C3_1 C2_1 119.7(14) . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C3_1 C4_1 C5_1 118.6(15) . . ?
C3_1 C4_1 H4_1 120.7 . . ?
C5_1 C4_1 H4_1 120.7 . . ?
C36_1 C5_1 C4_1 124.8(15) . . ?
C36_1 C5_1 C6_1 117.8(13) . . ?
C4_1 C5_1 C6_1 117.1(13) . . ?
C5_1 C6_1 C7_1 116.8(13) . . ?
C5_1 C6_1 H6_1 121.6 . . ?
C7_1 C6_1 H6_1 121.6 . . ?
C8_1 C7_1 C6_1 124.7(14) . . ?
C8_1 C7_1 C9_1 119.9(13) . . ?
C6_1 C7_1 C9_1 114.6(13) . . ?
C7_1 C8_1 C12_1 123.5(13) . . ?
C7_1 C8_1 C33_1 117.1(12) . . ?
C12_1 C8_1 C33_1 118.2(12) . . ?
C10_1 C9_1 C7_1 114.6(13) . . ?
C10_1 C9_1 H9_1 122.7 . . ?
C7_1 C9_1 H9_1 122.7 . . ?
C9_1 C10_1 C11_1 123.6(14) . . ?
C9_1 C10_1 H10_1 118.2 . . ?
C11_1 C10_1 H10_1 118.2 . . ?
C10_1 C11_1 C12_1 122.4(13) . . ?
C10_1 C11_1 H11_1 118.8 . . ?
C12_1 C11_1 H11_1 118.8 . . ?
C8_1 C12_1 C11_1 113.3(13) . . ?
C8_1 C12_1 C13_1 125.3(13) . . ?
C11_1 C12_1 C13_1 121.2(13) . . ?
C15_1 C13_1 C12_1 123.3(12) . . ?
C15_1 C13_1 C14_1 118.0(12) . . ?
C12_1 C13_1 C14_1 118.6(11) . . ?
C18_1 C14_1 C13_1 118.4(11) . . ?
C18_1 C14_1 B1_1 123.3(11) . . ?
C13_1 C14_1 B1_1 118.1(12) . . ?
C16_1 C15_1 C13_1 123.1(12) . . ?
C16_1 C15_1 H15_1 118.5 . . ?
C13_1 C15_1 H15_1 118.5 . . ?
C17_1 C16_1 C15_1 117.4(12) . . ?
C17_1 C16_1 H16_1 121.3 . . ?
C15_1 C16_1 H16_1 121.3 . . ?
C16_1 C17_1 C18_1 122.6(13) . . ?
C16_1 C17_1 H17_1 118.7 . . ?
C18_1 C17_1 H17_1 118.7 . . ?
C14_1 C18_1 C17_1 120.2(12) . . ?
C14_1 C18_1 C19_1 117.9(12) . . ?
C17_1 C18_1 C19_1 121.7(13) . . ?
C21_1 C19_1 C18_1 123.8(13) . . ?
C21_1 C19_1 C20_1 116.4(13) . . ?
C18_1 C19_1 C20_1 119.7(14) . . ?
C32_1 C20_1 C24_1 123.4(12) . . ?
C32_1 C20_1 C19_1 120.7(12) . . ?
C24_1 C20_1 C19_1 115.9(13) . . ?
C22_1 C21_1 C19_1 126.7(14) . . ?
C22_1 C21_1 H21_1 116.6 . . ?
C19_1 C21_1 H21_1 116.6 . . ?
C21_1 C22_1 C23_1 119.0(14) . . ?
C21_1 C22_1 H22_1 120.5 . . ?
C23_1 C22_1 H22_1 120.5 . . ?
C22_1 C23_1 C24_1 118.7(13) . . ?
C22_1 C23_1 H23_1 120.7 . . ?
C24_1 C23_1 H23_1 120.7 . . ?
C25_1 C24_1 C23_1 121.7(13) . . ?
C25_1 C24_1 C20_1 115.8(14) . . ?
C23_1 C24_1 C20_1 122.5(13) . . ?
C26_1 C25_1 C24_1 122.8(13) . . ?
C26_1 C25_1 H25_1 118.6 . . ?
C24_1 C25_1 H25_1 118.6 . . ?
C25_1 C26_1 C31_1 120.4(12) . . ?
C25_1 C26_1 C27_1 120.5(13) . . ?
C31_1 C26_1 C27_1 119.1(14) . . ?
C28_1 C27_1 C26_1 118.0(15) . . ?
C28_1 C27_1 H27_1 121.0 . . ?
C26_1 C27_1 H27_1 121.0 . . ?
C27_1 C28_1 C29_1 124.0(14) . . ?
C27_1 C28_1 H28_1 118.0 . . ?
C29_1 C28_1 H28_1 118.0 . . ?
C30_1 C29_1 C28_1 119.9(13) . . ?
C30_1 C29_1 H29_1 120.1 . . ?
C28_1 C29_1 H29_1 120.1 . . ?
C29_1 C30_1 C31_1 119.8(12) . . ?
C29_1 C30_1 H30_1 120.1 . . ?
C31_1 C30_1 H30_1 120.1 . . ?
C32_1 C31_1 C26_1 119.3(13) . . ?
C32_1 C31_1 C30_1 121.6(11) . . ?
C26_1 C31_1 C30_1 119.1(12) . . ?
C20_1 C32_1 C31_1 117.7(11) . . ?
C20_1 C32_1 B1_1 115.4(10) . . ?
C31_1 C32_1 B1_1 126.9(12) . . ?
C36_1 C33_1 C8_1 114.9(11) . . ?
C36_1 C33_1 B1_1 132.0(12) . . ?
C8_1 C33_1 B1_1 111.9(10) . . ?
C5_1 C36_1 C33_1 127.4(14) . . ?
C5_1 C36_1 C1_1 115.7(13) . . ?
C33_1 C36_1 C1_1 116.0(12) . . ?
C14_1 B1_1 C33_1 117.4(10) . . ?
C14_1 B1_1 C32_1 115.2(10) . . ?
C33_1 B1_1 C32_1 127.2(10) . . ?
C11_2 N1_2 C25_2 123.3(10) . . ?
C11_2 N1_2 C26_2 115.0(9) . . ?
C25_2 N1_2 C26_2 121.3(9) . . ?
C27_2 N2_2 C28_2 126.6(11) . . ?
C27_2 N2_2 C31_2 116.6(9) . . ?
C28_2 N2_2 C31_2 116.2(10) . . ?
C29_2 N3_2 C43_2 118.2(14) . . ?
C29_2 N3_2 C30_2 129.4(14) . . ?
C43_2 N3_2 C30_2 112.2(11) . . ?
C26_2 C1_2 C2_2 116.5(10) . . ?
C26_2 C1_2 H1_2 121.8 . . ?
C2_2 C1_2 H1_2 121.8 . . ?
C3_2 C2_2 C1_2 121.4(9) . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C2_2 C3_2 C4_2 123.4(11) . . ?
C2_2 C3_2 C27_2 119.3(10) . . ?
C4_2 C3_2 C27_2 117.1(10) . . ?
C6_2 C4_2 C3_2 124.5(11) . . ?
C6_2 C4_2 C5_2 118.5(9) . . ?
C3_2 C4_2 C5_2 116.8(10) . . ?
C26_2 C5_2 C9_2 124.2(11) . . ?
C26_2 C5_2 C4_2 117.7(9) . . ?
C9_2 C5_2 C4_2 118.0(10) . . ?
C4_2 C6_2 C7_2 123.2(12) . . ?
C4_2 C6_2 C28_2 119.5(10) . . ?
C7_2 C6_2 C28_2 117.3(10) . . ?
C8_2 C7_2 C6_2 117.7(11) . . ?
C8_2 C7_2 H7_2 121.2 . . ?
C6_2 C7_2 H7_2 121.2 . . ?
C7_2 C8_2 C9_2 122.2(10) . . ?
C7_2 C8_2 H8_2 118.9 . . ?
C9_2 C8_2 H8_2 118.9 . . ?
C8_2 C9_2 C5_2 120.2(12) . . ?
C8_2 C9_2 C10_2 122.6(10) . . ?
C5_2 C9_2 C10_2 116.0(10) . . ?
C12_2 C10_2 C11_2 122.7(13) . . ?
C12_2 C10_2 C9_2 122.2(11) . . ?
C11_2 C10_2 C9_2 114.9(11) . . ?
C10_2 C11_2 N1_2 126.5(13) . . ?
C10_2 C11_2 C15_2 116.1(11) . . ?
N1_2 C11_2 C15_2 116.8(10) . . ?
C10_2 C12_2 C13_2 121.0(12) . . ?
C10_2 C12_2 H12_2 119.5 . . ?
C13_2 C12_2 H12_2 119.5 . . ?
C14_2 C13_2 C12_2 117.3(11) . . ?
C14_2 C13_2 H13_2 121.4 . . ?
C12_2 C13_2 H13_2 121.4 . . ?
C13_2 C14_2 C15_2 123.2(13) . . ?
C13_2 C14_2 H14_2 118.4 . . ?
C15_2 C14_2 H14_2 118.4 . . ?
C14_2 C15_2 C11_2 118.6(11) . . ?
C14_2 C15_2 C16_2 123.4(13) . . ?
C11_2 C15_2 C16_2 116.6(11) . . ?
C17_2 C16_2 C18_2 120.1(13) . . ?
C17_2 C16_2 C15_2 121.1(14) . . ?
C18_2 C16_2 C15_2 118.6(12) . . ?
C16_2 C17_2 C21_2 122.6(13) . . ?
C16_2 C17_2 C25_2 123.0(12) . . ?
C21_2 C17_2 C25_2 113.4(12) . . ?
C19_2 C18_2 C16_2 115.2(12) . . ?
C19_2 C18_2 H18_2 122.4 . . ?
C16_2 C18_2 H18_2 122.4 . . ?
C20_2 C19_2 C18_2 125.3(13) . . ?
C20_2 C19_2 H19_2 117.4 . . ?
C18_2 C19_2 H19_2 117.4 . . ?
C19_2 C20_2 C21_2 122.4(13) . . ?
C19_2 C20_2 C29_2 125.4(14) . . ?
C21_2 C20_2 C29_2 112.0(12) . . ?
C22_2 C21_2 C20_2 125.8(13) . . ?
C22_2 C21_2 C17_2 121.3(14) . . ?
C20_2 C21_2 C17_2 112.6(12) . . ?
C21_2 C22_2 C23_2 124.3(14) . . ?
C21_2 C22_2 C30_2 122.5(14) . . ?
C23_2 C22_2 C30_2 112.7(13) . . ?
C24_2 C23_2 C22_2 114.5(12) . . ?
C24_2 C23_2 H23_2 122.7 . . ?
C22_2 C23_2 H23_2 122.7 . . ?
C25_2 C24_2 C23_2 125.0(13) . . ?
C25_2 C24_2 H24_2 117.5 . . ?
C23_2 C24_2 H24_2 117.5 . . ?
C24_2 C25_2 N1_2 126.9(13) . . ?
C24_2 C25_2 C17_2 120.9(12) . . ?
N1_2 C25_2 C17_2 111.6(11) . . ?
C5_2 C26_2 C1_2 123.5(11) . . ?
C5_2 C26_2 N1_2 118.3(9) . . ?
C1_2 C26_2 N1_2 118.0(9) . . ?
O1_2 C27_2 N2_2 121.5(12) . . ?
O1_2 C27_2 C3_2 121.2(11) . . ?
N2_2 C27_2 C3_2 117.3(9) . . ?
O2_2 C28_2 N2_2 123.6(12) . . ?
O2_2 C28_2 C6_2 122.0(9) . . ?
N2_2 C28_2 C6_2 114.1(11) . . ?
O3_2 C29_2 N3_2 125.3(16) . . ?
O3_2 C29_2 C20_2 114.5(15) . . ?
N3_2 C29_2 C20_2 120.2(15) . . ?
O4_2 C30_2 N3_2 122.2(15) . . ?
O4_2 C30_2 C22_2 128.0(16) . . ?
N3_2 C30_2 C22_2 109.3(13) . . ?
C32_2 C31_2 C36_2 119.7(14) . . ?
C32_2 C31_2 N2_2 121.2(12) . . ?
C36_2 C31_2 N2_2 119.1(14) . . ?
C33_2 C32_2 C31_2 118.3(14) . . ?
C33_2 C32_2 C37_2 121.6(16) . . ?
C31_2 C32_2 C37_2 119.9(14) . . ?
C32_2 C33_2 C34_2 124.2(18) . . ?
C32_2 C33_2 H33_2 117.9 . . ?
C34_2 C33_2 H33_2 117.9 . . ?
C33_2 C34_2 C35_2 117.4(17) . . ?
C33_2 C34_2 H34_2 121.3 . . ?
C35_2 C34_2 H34_2 121.3 . . ?
C36_2 C35_2 C34_2 121.3(17) . . ?
C36_2 C35_2 H35_2 119.4 . . ?
C34_2 C35_2 H35_2 119.4 . . ?
C35_2 C36_2 C31_2 118.7(17) . . ?
C35_2 C36_2 C40_2 123.0(14) . . ?
C31_2 C36_2 C40_2 118.2(13) . . ?
C39_2 C37_2 C32_2 115.4(12) . . ?
C39_2 C37_2 C38_2 109.3(13) . . ?
C32_2 C37_2 C38_2 109.9(10) . . ?
C39_2 C37_2 H37_2 107.3 . . ?
C32_2 C37_2 H37_2 107.3 . . ?
C38_2 C37_2 H37_2 107.3 . . ?
C37_2 C38_2 H38A_2 109.5 . . ?
C37_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C37_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C37_2 C39_2 H39A_2 109.5 . . ?
C37_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C37_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C42_2 C40_2 C41_2 108.8(9) . . ?
C42_2 C40_2 C36_2 109.4(11) . . ?
C41_2 C40_2 C36_2 111.9(12) . . ?
C42_2 C40_2 H40_2 108.9 . . ?
C41_2 C40_2 H40_2 108.9 . . ?
C36_2 C40_2 H40_2 108.9 . . ?
C40_2 C41_2 H41A_2 109.5 . . ?
C40_2 C41_2 H41B_2 109.5 . . ?
H41A_2 C41_2 H41B_2 109.5 . . ?
C40_2 C41_2 H41C_2 109.5 . . ?
H41A_2 C41_2 H41C_2 109.5 . . ?
H41B_2 C41_2 H41C_2 109.5 . . ?
C40_2 C42_2 H42A_2 109.5 . . ?
C40_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C40_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C44_2 C43_2 N3_2 121.1(8) . . ?
C44_2 C43_2 C48_2 117.7(10) . . ?
N3_2 C43_2 C48_2 121.0(9) . . ?
C45_2 C44_2 C43_2 119.8(9) . . ?
C45_2 C44_2 C49_2 122.2(9) . . ?
C43_2 C44_2 C49_2 117.9(9) . . ?
C44_2 C45_2 C46_2 122.6(10) . . ?
C44_2 C45_2 H45_2 118.7 . . ?
C46_2 C45_2 H45_2 118.7 . . ?
C45_2 C46_2 C47_2 116.2(10) . . ?
C45_2 C46_2 H46_2 121.9 . . ?
C47_2 C46_2 H46_2 121.9 . . ?
C48_2 C47_2 C46_2 125.2(9) . . ?
C48_2 C47_2 H47_2 117.4 . . ?
C46_2 C47_2 H47_2 117.4 . . ?
C47_2 C48_2 C43_2 118.2(9) . . ?
C47_2 C48_2 C52_2 123.2(8) . . ?
C43_2 C48_2 C52_2 118.2(9) . . ?
C50_2 C49_2 C51_2 111.2(9) . . ?
C50_2 C49_2 C44_2 110.9(8) . . ?
C51_2 C49_2 C44_2 109.0(9) . . ?
C50_2 C49_2 H49_2 108.6 . . ?
C51_2 C49_2 H49_2 108.6 . . ?
C44_2 C49_2 H49_2 108.6 . . ?
C49_2 C50_2 H50A_2 109.5 . . ?
C49_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C49_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C49_2 C51_2 H51A_2 109.5 . . ?
C49_2 C51_2 H51B_2 109.5 . . ?
H51A_2 C51_2 H51B_2 109.5 . . ?
C49_2 C51_2 H51C_2 109.5 . . ?
H51A_2 C51_2 H51C_2 109.5 . . ?
H51B_2 C51_2 H51C_2 109.5 . . ?
C53_2 C52_2 C48_2 111.4(9) . . ?
C53_2 C52_2 C54_2 111.3(9) . . ?
C48_2 C52_2 C54_2 112.0(9) . . ?
C53_2 C52_2 H52_2 107.3 . . ?
C48_2 C52_2 H52_2 107.3 . . ?
C54_2 C52_2 H52_2 107.3 . . ?
C52_2 C53_2 H53A_2 109.5 . . ?
C52_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C52_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C52_2 C54_2 H54A_2 109.5 . . ?
C52_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
C52_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?

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
C36_1 C1_1 C2_1 C3_1 -4.8(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 2.9(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 -3.1(19) . . . . ?
C3_1 C4_1 C5_1 C36_1 6.1(19) . . . . ?
C3_1 C4_1 C5_1 C6_1 179.8(12) . . . . ?
C36_1 C5_1 C6_1 C7_1 -13.5(15) . . . . ?
C4_1 C5_1 C6_1 C7_1 172.4(9) . . . . ?
C5_1 C6_1 C7_1 C8_1 11.2(16) . . . . ?
C5_1 C6_1 C7_1 C9_1 -179.3(9) . . . . ?
C6_1 C7_1 C8_1 C12_1 -171.4(11) . . . . ?
C9_1 C7_1 C8_1 C12_1 19.7(17) . . . . ?
C6_1 C7_1 C8_1 C33_1 -4.1(16) . . . . ?
C9_1 C7_1 C8_1 C33_1 -173.0(9) . . . . ?
C8_1 C7_1 C9_1 C10_1 -11.1(15) . . . . ?
C6_1 C7_1 C9_1 C10_1 178.8(9) . . . . ?
C7_1 C9_1 C10_1 C11_1 3.3(15) . . . . ?
C9_1 C10_1 C11_1 C12_1 -3.2(16) . . . . ?
C7_1 C8_1 C12_1 C11_1 -18.2(15) . . . . ?
C33_1 C8_1 C12_1 C11_1 174.7(9) . . . . ?
C7_1 C8_1 C12_1 C13_1 167.7(11) . . . . ?
C33_1 C8_1 C12_1 C13_1 0.5(15) . . . . ?
C10_1 C11_1 C12_1 C8_1 9.6(14) . . . . ?
C10_1 C11_1 C12_1 C13_1 -175.9(9) . . . . ?
C8_1 C12_1 C13_1 C15_1 -165.2(10) . . . . ?
C11_1 C12_1 C13_1 C15_1 21.0(15) . . . . ?
C8_1 C12_1 C13_1 C14_1 10.3(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 -163.4(9) . . . . ?
C15_1 C13_1 C14_1 C18_1 -3.9(14) . . . . ?
C12_1 C13_1 C14_1 C18_1 -179.7(9) . . . . ?
C15_1 C13_1 C14_1 B1_1 -179.3(9) . . . . ?
C12_1 C13_1 C14_1 B1_1 4.9(14) . . . . ?
C12_1 C13_1 C15_1 C16_1 179.9(11) . . . . ?
C14_1 C13_1 C15_1 C16_1 4.3(16) . . . . ?
C13_1 C15_1 C16_1 C17_1 -3.0(17) . . . . ?
C15_1 C16_1 C17_1 C18_1 1.3(17) . . . . ?
C13_1 C14_1 C18_1 C17_1 2.3(15) . . . . ?
B1_1 C14_1 C18_1 C17_1 177.5(10) . . . . ?
C13_1 C14_1 C18_1 C19_1 178.8(9) . . . . ?
B1_1 C14_1 C18_1 C19_1 -6.1(15) . . . . ?
C16_1 C17_1 C18_1 C14_1 -1.0(16) . . . . ?
C16_1 C17_1 C18_1 C19_1 -177.4(10) . . . . ?
C14_1 C18_1 C19_1 C21_1 -161.4(10) . . . . ?
C17_1 C18_1 C19_1 C21_1 15.0(16) . . . . ?
C14_1 C18_1 C19_1 C20_1 21.8(14) . . . . ?
C17_1 C18_1 C19_1 C20_1 -161.8(9) . . . . ?
C21_1 C19_1 C20_1 C32_1 172.2(11) . . . . ?
C18_1 C19_1 C20_1 C32_1 -10.7(16) . . . . ?
C21_1 C19_1 C20_1 C24_1 -8.9(15) . . . . ?
C18_1 C19_1 C20_1 C24_1 168.2(10) . . . . ?
C18_1 C19_1 C21_1 C22_1 -173.8(10) . . . . ?
C20_1 C19_1 C21_1 C22_1 3.2(18) . . . . ?
C19_1 C21_1 C22_1 C23_1 1.3(18) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.4(16) . . . . ?
C22_1 C23_1 C24_1 C25_1 176.6(10) . . . . ?
C22_1 C23_1 C24_1 C20_1 -7.0(18) . . . . ?
C32_1 C20_1 C24_1 C25_1 6.6(17) . . . . ?
C19_1 C20_1 C24_1 C25_1 -172.3(10) . . . . ?
C32_1 C20_1 C24_1 C23_1 -170.1(12) . . . . ?
C19_1 C20_1 C24_1 C23_1 11.0(17) . . . . ?
C23_1 C24_1 C25_1 C26_1 178.1(13) . . . . ?
C20_1 C24_1 C25_1 C26_1 1.4(18) . . . . ?
C24_1 C25_1 C26_1 C31_1 -5(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 176.6(11) . . . . ?
C25_1 C26_1 C27_1 C28_1 -179.7(15) . . . . ?
C31_1 C26_1 C27_1 C28_1 2.3(19) . . . . ?
C26_1 C27_1 C28_1 C29_1 -2(2) . . . . ?
C27_1 C28_1 C29_1 C30_1 2(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 -1.9(17) . . . . ?
C25_1 C26_1 C31_1 C32_1 1.7(18) . . . . ?
C27_1 C26_1 C31_1 C32_1 179.7(11) . . . . ?
C25_1 C26_1 C31_1 C30_1 179.7(12) . . . . ?
C27_1 C26_1 C31_1 C30_1 -2.3(16) . . . . ?
C29_1 C30_1 C31_1 C32_1 -179.9(10) . . . . ?
C29_1 C30_1 C31_1 C26_1 2.1(17) . . . . ?
C24_1 C20_1 C32_1 C31_1 -10.1(18) . . . . ?
C19_1 C20_1 C32_1 C31_1 168.7(10) . . . . ?
C24_1 C20_1 C32_1 B1_1 166.9(10) . . . . ?
C19_1 C20_1 C32_1 B1_1 -14.2(17) . . . . ?
C26_1 C31_1 C32_1 C20_1 5.7(16) . . . . ?
C30_1 C31_1 C32_1 C20_1 -172.3(11) . . . . ?
C26_1 C31_1 C32_1 B1_1 -171.0(11) . . . . ?
C30_1 C31_1 C32_1 B1_1 11.1(18) . . . . ?
C7_1 C8_1 C33_1 C36_1 -0.7(14) . . . . ?
C12_1 C8_1 C33_1 C36_1 167.3(9) . . . . ?
C7_1 C8_1 C33_1 B1_1 168.2(9) . . . . ?
C12_1 C8_1 C33_1 B1_1 -23.8(13) . . . . ?
C4_1 C5_1 C36_1 C33_1 -176.4(12) . . . . ?
C6_1 C5_1 C36_1 C33_1 10.0(18) . . . . ?
C4_1 C5_1 C36_1 C1_1 -7.8(17) . . . . ?
C6_1 C5_1 C36_1 C1_1 178.6(10) . . . . ?
C8_1 C33_1 C36_1 C5_1 -2.6(17) . . . . ?
B1_1 C33_1 C36_1 C5_1 -168.7(12) . . . . ?
C8_1 C33_1 C36_1 C1_1 -171.2(9) . . . . ?
B1_1 C33_1 C36_1 C1_1 22.7(17) . . . . ?
C2_1 C1_1 C36_1 C5_1 6.9(15) . . . . ?
C2_1 C1_1 C36_1 C33_1 176.9(9) . . . . ?
C18_1 C14_1 B1_1 C33_1 155.3(11) . . . . ?
C13_1 C14_1 B1_1 C33_1 -29.5(15) . . . . ?
C18_1 C14_1 B1_1 C32_1 -18.7(16) . . . . ?
C13_1 C14_1 B1_1 C32_1 156.5(10) . . . . ?
C36_1 C33_1 B1_1 C14_1 -155.5(12) . . . . ?
C8_1 C33_1 B1_1 C14_1 38.1(15) . . . . ?
C36_1 C33_1 B1_1 C32_1 18(2) . . . . ?
C8_1 C33_1 B1_1 C32_1 -148.7(12) . . . . ?
C20_1 C32_1 B1_1 C14_1 28.3(16) . . . . ?
C31_1 C32_1 B1_1 C14_1 -155.0(11) . . . . ?
C20_1 C32_1 B1_1 C33_1 -145.1(13) . . . . ?
C31_1 C32_1 B1_1 C33_1 32(2) . . . . ?
C26_2 C1_2 C2_2 C3_2 4.3(17) . . . . ?
C1_2 C2_2 C3_2 C4_2 -2.9(19) . . . . ?
C1_2 C2_2 C3_2 C27_2 -177.5(11) . . . . ?
C2_2 C3_2 C4_2 C6_2 180.0(12) . . . . ?
C27_2 C3_2 C4_2 C6_2 -5.3(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 4.2(18) . . . . ?
C27_2 C3_2 C4_2 C5_2 179.0(10) . . . . ?
C6_2 C4_2 C5_2 C26_2 176.7(11) . . . . ?
C3_2 C4_2 C5_2 C26_2 -7.3(16) . . . . ?
C6_2 C4_2 C5_2 C9_2 -0.9(16) . . . . ?
C3_2 C4_2 C5_2 C9_2 175.1(11) . . . . ?
C3_2 C4_2 C6_2 C7_2 -178.1(12) . . . . ?
C5_2 C4_2 C6_2 C7_2 -2.4(18) . . . . ?
C3_2 C4_2 C6_2 C28_2 4.9(19) . . . . ?
C5_2 C4_2 C6_2 C28_2 -179.4(10) . . . . ?
C4_2 C6_2 C7_2 C8_2 4.1(18) . . . . ?
C28_2 C6_2 C7_2 C8_2 -178.9(11) . . . . ?
C6_2 C7_2 C8_2 C9_2 -2.4(18) . . . . ?
C7_2 C8_2 C9_2 C5_2 -0.8(19) . . . . ?
C7_2 C8_2 C9_2 C10_2 166.0(11) . . . . ?
C26_2 C5_2 C9_2 C8_2 -174.9(11) . . . . ?
C4_2 C5_2 C9_2 C8_2 2.5(17) . . . . ?
C26_2 C5_2 C9_2 C10_2 17.4(17) . . . . ?
C4_2 C5_2 C9_2 C10_2 -165.2(10) . . . . ?
C8_2 C9_2 C10_2 C12_2 -2.2(17) . . . . ?
C5_2 C9_2 C10_2 C12_2 165.2(10) . . . . ?
C8_2 C9_2 C10_2 C11_2 172.5(10) . . . . ?
C5_2 C9_2 C10_2 C11_2 -20.2(14) . . . . ?
C12_2 C10_2 C11_2 N1_2 179.2(10) . . . . ?
C9_2 C10_2 C11_2 N1_2 4.5(16) . . . . ?
C12_2 C10_2 C11_2 C15_2 -9.8(16) . . . . ?
C9_2 C10_2 C11_2 C15_2 175.5(9) . . . . ?
C25_2 N1_2 C11_2 C10_2 -158.6(11) . . . . ?
C26_2 N1_2 C11_2 C10_2 14.4(16) . . . . ?
C25_2 N1_2 C11_2 C15_2 30.5(15) . . . . ?
C26_2 N1_2 C11_2 C15_2 -156.5(9) . . . . ?
C11_2 C10_2 C12_2 C13_2 8.0(18) . . . . ?
C9_2 C10_2 C12_2 C13_2 -177.8(10) . . . . ?
C10_2 C12_2 C13_2 C14_2 -5.9(17) . . . . ?
C12_2 C13_2 C14_2 C15_2 6.9(17) . . . . ?
C13_2 C14_2 C15_2 C11_2 -9.3(17) . . . . ?
C13_2 C14_2 C15_2 C16_2 -175.5(10) . . . . ?
C10_2 C11_2 C15_2 C14_2 10.3(15) . . . . ?
N1_2 C11_2 C15_2 C14_2 -177.9(8) . . . . ?
C10_2 C11_2 C15_2 C16_2 177.4(8) . . . . ?
N1_2 C11_2 C15_2 C16_2 -10.7(15) . . . . ?
C14_2 C15_2 C16_2 C17_2 163.5(10) . . . . ?
C11_2 C15_2 C16_2 C17_2 -3.0(15) . . . . ?
C14_2 C15_2 C16_2 C18_2 -21.6(16) . . . . ?
C11_2 C15_2 C16_2 C18_2 172.0(10) . . . . ?
C18_2 C16_2 C17_2 C21_2 16.4(16) . . . . ?
C15_2 C16_2 C17_2 C21_2 -168.7(9) . . . . ?
C18_2 C16_2 C17_2 C25_2 -175.6(9) . . . . ?
C15_2 C16_2 C17_2 C25_2 -0.7(15) . . . . ?
C17_2 C16_2 C18_2 C19_2 -10.0(14) . . . . ?
C15_2 C16_2 C18_2 C19_2 175.0(8) . . . . ?
C16_2 C18_2 C19_2 C20_2 3.0(14) . . . . ?
C18_2 C19_2 C20_2 C21_2 -2.2(15) . . . . ?
C18_2 C19_2 C20_2 C29_2 -176.2(9) . . . . ?
C19_2 C20_2 C21_2 C22_2 -178.9(9) . . . . ?
C29_2 C20_2 C21_2 C22_2 -4.2(14) . . . . ?
C19_2 C20_2 C21_2 C17_2 7.1(13) . . . . ?
C29_2 C20_2 C21_2 C17_2 -178.2(8) . . . . ?
C16_2 C17_2 C21_2 C22_2 171.3(10) . . . . ?
C25_2 C17_2 C21_2 C22_2 2.3(13) . . . . ?
C16_2 C17_2 C21_2 C20_2 -14.4(14) . . . . ?
C25_2 C17_2 C21_2 C20_2 176.5(8) . . . . ?
C20_2 C21_2 C22_2 C23_2 -179.0(9) . . . . ?
C17_2 C21_2 C22_2 C23_2 -5.5(16) . . . . ?
C20_2 C21_2 C22_2 C30_2 9.0(16) . . . . ?
C17_2 C21_2 C22_2 C30_2 -177.5(9) . . . . ?
C21_2 C22_2 C23_2 C24_2 7.2(14) . . . . ?
C30_2 C22_2 C23_2 C24_2 180.0(7) . . . . ?
C22_2 C23_2 C24_2 C25_2 -6.5(14) . . . . ?
C23_2 C24_2 C25_2 N1_2 175.1(9) . . . . ?
C23_2 C24_2 C25_2 C17_2 4.0(14) . . . . ?
C11_2 N1_2 C25_2 C24_2 155.4(11) . . . . ?
C26_2 N1_2 C25_2 C24_2 -17.1(14) . . . . ?
C11_2 N1_2 C25_2 C17_2 -32.8(13) . . . . ?
C26_2 N1_2 C25_2 C17_2 154.7(8) . . . . ?
C16_2 C17_2 C25_2 C24_2 -170.5(9) . . . . ?
C21_2 C17_2 C25_2 C24_2 -1.5(13) . . . . ?
C16_2 C17_2 C25_2 N1_2 17.1(13) . . . . ?
C21_2 C17_2 C25_2 N1_2 -173.9(7) . . . . ?
C9_2 C5_2 C26_2 C1_2 -173.0(11) . . . . ?
C4_2 C5_2 C26_2 C1_2 9.6(18) . . . . ?
C9_2 C5_2 C26_2 N1_2 2.0(17) . . . . ?
C4_2 C5_2 C26_2 N1_2 -175.5(9) . . . . ?
C2_2 C1_2 C26_2 C5_2 -8.0(18) . . . . ?
C2_2 C1_2 C26_2 N1_2 177.0(10) . . . . ?
C11_2 N1_2 C26_2 C5_2 -17.7(14) . . . . ?
C25_2 N1_2 C26_2 C5_2 155.4(10) . . . . ?
C11_2 N1_2 C26_2 C1_2 157.5(10) . . . . ?
C25_2 N1_2 C26_2 C1_2 -29.4(14) . . . . ?
C28_2 N2_2 C27_2 O1_2 172.7(11) . . . . ?
C31_2 N2_2 C27_2 O1_2 1.6(18) . . . . ?
C28_2 N2_2 C27_2 C3_2 -10.2(18) . . . . ?
C31_2 N2_2 C27_2 C3_2 178.8(11) . . . . ?
C2_2 C3_2 C27_2 O1_2 -0.6(18) . . . . ?
C4_2 C3_2 C27_2 O1_2 -175.5(11) . . . . ?
C2_2 C3_2 C27_2 N2_2 -177.8(11) . . . . ?
C4_2 C3_2 C27_2 N2_2 7.3(17) . . . . ?
C27_2 N2_2 C28_2 O2_2 -177.5(13) . . . . ?
C31_2 N2_2 C28_2 O2_2 -6.5(19) . . . . ?
C27_2 N2_2 C28_2 C6_2 9.4(18) . . . . ?
C31_2 N2_2 C28_2 C6_2 -179.5(11) . . . . ?
C4_2 C6_2 C28_2 O2_2 -179.5(12) . . . . ?
C7_2 C6_2 C28_2 O2_2 3.4(19) . . . . ?
C4_2 C6_2 C28_2 N2_2 -6.3(17) . . . . ?
C7_2 C6_2 C28_2 N2_2 176.6(10) . . . . ?
C43_2 N3_2 C29_2 O3_2 2.1(18) . . . . ?
C30_2 N3_2 C29_2 O3_2 177.0(11) . . . . ?
C43_2 N3_2 C29_2 C20_2 -179.3(8) . . . . ?
C30_2 N3_2 C29_2 C20_2 -4.3(17) . . . . ?
C19_2 C20_2 C29_2 O3_2 -5.1(16) . . . . ?
C21_2 C20_2 C29_2 O3_2 -179.7(10) . . . . ?
C19_2 C20_2 C29_2 N3_2 176.0(10) . . . . ?
C21_2 C20_2 C29_2 N3_2 1.5(14) . . . . ?
C29_2 N3_2 C30_2 O4_2 -179.9(11) . . . . ?
C43_2 N3_2 C30_2 O4_2 -4.8(14) . . . . ?
C29_2 N3_2 C30_2 C22_2 7.8(15) . . . . ?
C43_2 N3_2 C30_2 C22_2 -177.0(7) . . . . ?
C21_2 C22_2 C30_2 O4_2 178.6(12) . . . . ?
C23_2 C22_2 C30_2 O4_2 5.8(15) . . . . ?
C21_2 C22_2 C30_2 N3_2 -9.7(13) . . . . ?
C23_2 C22_2 C30_2 N3_2 177.4(8) . . . . ?
C27_2 N2_2 C31_2 C32_2 96.3(13) . . . . ?
C28_2 N2_2 C31_2 C32_2 -75.7(15) . . . . ?
C27_2 N2_2 C31_2 C36_2 -82.7(13) . . . . ?
C28_2 N2_2 C31_2 C36_2 105.3(12) . . . . ?
C36_2 C31_2 C32_2 C33_2 3.4(19) . . . . ?
N2_2 C31_2 C32_2 C33_2 -175.7(12) . . . . ?
C36_2 C31_2 C32_2 C37_2 178.5(10) . . . . ?
N2_2 C31_2 C32_2 C37_2 -0.6(18) . . . . ?
C31_2 C32_2 C33_2 C34_2 -5(2) . . . . ?
C37_2 C32_2 C33_2 C34_2 -179.5(14) . . . . ?
C32_2 C33_2 C34_2 C35_2 6(3) . . . . ?
C33_2 C34_2 C35_2 C36_2 -7(3) . . . . ?
C34_2 C35_2 C36_2 C31_2 6(2) . . . . ?
C34_2 C35_2 C36_2 C40_2 -178.9(14) . . . . ?
C32_2 C31_2 C36_2 C35_2 -4.3(17) . . . . ?
N2_2 C31_2 C36_2 C35_2 174.8(10) . . . . ?
C32_2 C31_2 C36_2 C40_2 -179.5(10) . . . . ?
N2_2 C31_2 C36_2 C40_2 -0.5(14) . . . . ?
C33_2 C32_2 C37_2 C39_2 -45.5(19) . . . . ?
C31_2 C32_2 C37_2 C39_2 139.6(13) . . . . ?
C33_2 C32_2 C37_2 C38_2 78.7(18) . . . . ?
C31_2 C32_2 C37_2 C38_2 -96.3(15) . . . . ?
C35_2 C36_2 C40_2 C42_2 99.0(14) . . . . ?
C31_2 C36_2 C40_2 C42_2 -86.0(12) . . . . ?
C35_2 C36_2 C40_2 C41_2 -21.7(16) . . . . ?
C31_2 C36_2 C40_2 C41_2 153.4(9) . . . . ?
C29_2 N3_2 C43_2 C44_2 73.3(15) . . . . ?
C30_2 N3_2 C43_2 C44_2 -102.5(12) . . . . ?
C29_2 N3_2 C43_2 C48_2 -101.3(13) . . . . ?
C30_2 N3_2 C43_2 C48_2 82.9(13) . . . . ?
N3_2 C43_2 C44_2 C45_2 180.0(12) . . . . ?
C48_2 C43_2 C44_2 C45_2 -5.2(18) . . . . ?
N3_2 C43_2 C44_2 C49_2 4.1(18) . . . . ?
C48_2 C43_2 C44_2 C49_2 178.9(11) . . . . ?
C43_2 C44_2 C45_2 C46_2 2.7(19) . . . . ?
C49_2 C44_2 C45_2 C46_2 178.4(11) . . . . ?
C44_2 C45_2 C46_2 C47_2 -1.2(19) . . . . ?
C45_2 C46_2 C47_2 C48_2 2.8(19) . . . . ?
C46_2 C47_2 C48_2 C43_2 -5.5(19) . . . . ?
C46_2 C47_2 C48_2 C52_2 -177.8(12) . . . . ?
C44_2 C43_2 C48_2 C47_2 6.5(18) . . . . ?
N3_2 C43_2 C48_2 C47_2 -178.7(11) . . . . ?
C44_2 C43_2 C48_2 C52_2 179.2(10) . . . . ?
N3_2 C43_2 C48_2 C52_2 -6.1(18) . . . . ?
C45_2 C44_2 C49_2 C50_2 30.7(16) . . . . ?
C43_2 C44_2 C49_2 C50_2 -153.5(11) . . . . ?
C45_2 C44_2 C49_2 C51_2 -92.0(13) . . . . ?
C43_2 C44_2 C49_2 C51_2 83.7(13) . . . . ?
C47_2 C48_2 C52_2 C53_2 -69.5(14) . . . . ?
C43_2 C48_2 C52_2 C53_2 118.2(11) . . . . ?
C47_2 C48_2 C52_2 C54_2 55.8(16) . . . . ?
C43_2 C48_2 C52_2 C54_2 -116.5(11) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.066



