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

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

data_wa2850
_database_code_depnum_ccdc_archive 'CCDC 2058862'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C27 H29 B O'
_chemical_formula_sum            'C27 H29 B O'
_chemical_formula_weight         380.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 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'

_cell_length_a                   16.9020(7)
_cell_length_b                   9.4331(5)
_cell_length_c                   15.2863(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.371(3)
_cell_angle_gamma                90
_cell_volume                     2237.26(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    23881
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23881
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.400
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             9440
_reflns_number_gt                8216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.827
_reflns_Friedel_fraction_full    0.859

_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0747P)²+0.4003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3069 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9440
_refine_ls_number_parameters     537
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.8326(2) 0.0809(4) 0.8082(3) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.78864(18) 0.0551(3) 0.71443(18) 0.0482(6) Uani 1 1 d . . . . .
H1 H 0.730(4) 0.052(5) 0.702(4) 0.063(14) Uiso 1 1 d . . . . .
C1 C 0.9344(2) 0.0741(3) 0.8475(2) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.9780(2) -0.0566(4) 0.8651(2) 0.0403(8) Uani 1 1 d . . . . .
C3 C 1.0681(3) -0.0581(4) 0.8997(3) 0.0474(9) Uani 1 1 d . . . . .
H3 H 1.097311 -0.146580 0.910900 0.057 Uiso 1 1 calc R U . . .
C4 C 1.1157(2) 0.0661(5) 0.9179(3) 0.0469(9) Uani 1 1 d . . . . .
C5 C 1.0721(2) 0.1941(4) 0.9002(3) 0.0423(8) Uani 1 1 d . . . . .
H5 H 1.103981 0.279995 0.911735 0.051 Uiso 1 1 calc R U . . .
C6 C 0.9826(2) 0.1994(4) 0.8659(2) 0.0350(7) Uani 1 1 d . . . . .
C7 C 0.9290(3) -0.1956(4) 0.8489(3) 0.0578(11) Uani 1 1 d . . . . .
H7A H 0.944007 -0.244536 0.909933 0.087 Uiso 1 1 calc R U . . .
H7B H 0.944562 -0.255383 0.805701 0.087 Uiso 1 1 calc R U . . .
H7C H 0.866946 -0.176638 0.820573 0.087 Uiso 1 1 calc R U . . .
C8 C 1.2125(3) 0.0632(7) 0.9525(4) 0.0705(14) Uani 1 1 d . . . . .
H8A H 1.228808 0.068980 0.897833 0.106 Uiso 1 1 calc R U . . .
H8B H 1.234611 -0.025266 0.987229 0.106 Uiso 1 1 calc R U . . .
H8C H 1.237001 0.143994 0.994959 0.106 Uiso 1 1 calc R U . . .
C9 C 0.9385(2) 0.3428(4) 0.8473(3) 0.0466(9) Uani 1 1 d . . . . .
H9A H 0.964829 0.404127 0.814493 0.070 Uiso 1 1 calc R U . . .
H9B H 0.945140 0.386287 0.908032 0.070 Uiso 1 1 calc R U . . .
H9C H 0.877115 0.330720 0.807362 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7864(2) 0.1179(3) 0.8770(2) 0.0307(6) Uani 1 1 d . . . . .
C12 C 0.6973(2) 0.1472(3) 0.8481(2) 0.0302(6) Uani 1 1 d . . . . .
C13 C 0.6638(2) 0.1849(3) 0.9149(3) 0.0391(7) Uani 1 1 d . . . . .
H13 H 0.604397 0.207422 0.894246 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7165(3) 0.1897(4) 1.0113(3) 0.0431(8) Uani 1 1 d . . . . .
H14 H 0.693232 0.214934 1.056377 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8030(3) 0.1576(4) 1.0413(3) 0.0433(8) Uani 1 1 d . . . . .
H15 H 0.839098 0.158309 1.107367 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8369(2) 0.1244(3) 0.9749(2) 0.0355(7) Uani 1 1 d . . . . .
H16 H 0.896848 0.105271 0.996715 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6379(2) 0.1398(3) 0.7490(3) 0.0344(7) Uani 1 1 d . . . . .
C18 C 0.5881(2) 0.1320(3) 0.6678(3) 0.0346(7) Uani 1 1 d . . . . .
C21 C 0.5299(2) 0.1254(3) 0.5686(2) 0.0341(7) Uani 1 1 d . . . . .
C22 C 0.4428(2) 0.1575(4) 0.5413(3) 0.0384(7) Uani 1 1 d . . . . .
H22 H 0.421152 0.181064 0.588100 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3877(2) 0.1551(4) 0.4454(2) 0.0386(7) Uani 1 1 d . . . . .
H23 H 0.328702 0.178870 0.427733 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4164(2) 0.1188(3) 0.3741(2) 0.0338(7) Uani 1 1 d . . . . .
C25 C 0.5038(2) 0.0858(3) 0.4039(3) 0.0391(7) Uani 1 1 d . . . . .
H25 H 0.525679 0.059771 0.357747 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5592(2) 0.0900(3) 0.4989(3) 0.0377(7) Uani 1 1 d . . . . .
H26 H 0.618411 0.068343 0.516597 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3554(2) 0.1103(4) 0.2691(3) 0.0387(8) Uani 1 1 d . . . . .
C28 C 0.3366(3) -0.0467(4) 0.2429(3) 0.0496(9) Uani 1 1 d . . . . .
H28A H 0.390911 -0.097031 0.256199 0.074 Uiso 1 1 calc R U . . .
H28B H 0.307342 -0.088365 0.280677 0.074 Uiso 1 1 calc R U . . .
H28C H 0.299595 -0.055059 0.174927 0.074 Uiso 1 1 calc R U . . .
C29 C 0.2706(3) 0.1875(5) 0.2481(3) 0.0547(10) Uani 1 1 d . . . . .
H29A H 0.242320 0.147613 0.287452 0.082 Uiso 1 1 calc R U . . .
H29B H 0.281957 0.288539 0.262661 0.082 Uiso 1 1 calc R U . . .
H29C H 0.232891 0.176147 0.180562 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3974(3) 0.1753(5) 0.2065(3) 0.0589(12) Uani 1 1 d . . . . .
H30A H 0.452156 0.127314 0.218743 0.088 Uiso 1 1 calc R U . . .
H30B H 0.358892 0.163997 0.139277 0.088 Uiso 1 1 calc R U . . .
H30C H 0.407957 0.276388 0.221376 0.088 Uiso 1 1 calc R U . . .
B1A B 0.1614(2) 0.3731(4) 0.6915(3) 0.0325(7) Uani 1 1 d . . . . .
O1A O 0.20518(17) 0.3499(3) 0.78631(18) 0.0473(6) Uani 1 1 d . . . . .
H1A H 0.261(4) 0.365(6) 0.810(4) 0.085(18) Uiso 1 1 d . . . . .
C1A C 0.0600(2) 0.3643(3) 0.6518(2) 0.0330(7) Uani 1 1 d . . . . .
C2A C 0.0187(2) 0.2317(4) 0.6388(2) 0.0346(7) Uani 1 1 d . . . . .
C3A C -0.0708(2) 0.2261(4) 0.6057(2) 0.0395(7) Uani 1 1 d . . . . .
H3A H -0.098336 0.136396 0.597255 0.047 Uiso 1 1 calc R U . . .
C4A C -0.1206(2) 0.3473(4) 0.5847(2) 0.0417(8) Uani 1 1 d . . . . .
C5A C -0.0797(2) 0.4781(4) 0.5962(3) 0.0437(8) Uani 1 1 d . . . . .
H5A H -0.113369 0.562213 0.580559 0.052 Uiso 1 1 calc R U . . .
C6A C 0.0096(2) 0.4879(4) 0.6301(3) 0.0395(7) Uani 1 1 d . . . . .
C7A C 0.0690(3) 0.0958(4) 0.6588(3) 0.0463(9) Uani 1 1 d . . . . .
H7A1 H 0.113198 0.097692 0.723992 0.069 Uiso 1 1 calc R U . . .
H7A2 H 0.096654 0.085220 0.613687 0.069 Uiso 1 1 calc R U . . .
H7A3 H 0.029989 0.015747 0.651854 0.069 Uiso 1 1 calc R U . . .
C8A C -0.2180(3) 0.3385(6) 0.5514(3) 0.0608(12) Uani 1 1 d . . . . .
H8A1 H -0.232929 0.326617 0.606765 0.091 Uiso 1 1 calc R U . . .
H8A2 H -0.239621 0.257253 0.508531 0.091 Uiso 1 1 calc R U . . .
H8A3 H -0.244247 0.425771 0.517633 0.091 Uiso 1 1 calc R U . . .
C9A C 0.0512(3) 0.6326(4) 0.6442(4) 0.0565(11) Uani 1 1 d . . . . .
H9A1 H 0.008476 0.705229 0.640380 0.085 Uiso 1 1 calc R U . . .
H9A2 H 0.072908 0.649562 0.594456 0.085 Uiso 1 1 calc R U . . .
H9A3 H 0.099087 0.636755 0.706892 0.085 Uiso 1 1 calc R U . . .
C11A C 0.20958(19) 0.4048(3) 0.6237(2) 0.0282(6) Uani 1 1 d . . . . .
C12A C 0.2999(2) 0.4273(3) 0.6539(2) 0.0306(6) Uani 1 1 d . . . . .
C13A C 0.3357(2) 0.4580(4) 0.5882(2) 0.0378(7) Uani 1 1 d . . . . .
H13A H 0.395951 0.474239 0.609784 0.045 Uiso 1 1 calc R U . . .
C14A C 0.2844(2) 0.4653(4) 0.4917(3) 0.0427(8) Uani 1 1 d . . . . .
H14A H 0.309494 0.484899 0.447310 0.051 Uiso 1 1 calc R U . . .
C15A C 0.1962(2) 0.4438(4) 0.4600(2) 0.0400(8) Uani 1 1 d . . . . .
H15A H 0.160712 0.448703 0.393857 0.048 Uiso 1 1 calc R U . . .
C16A C 0.1603(2) 0.4152(3) 0.5251(2) 0.0346(7) Uani 1 1 d . . . . .
H16A H 0.099713 0.401907 0.502260 0.042 Uiso 1 1 calc R U . . .
C17A C 0.35713(19) 0.4190(3) 0.7532(2) 0.0315(7) Uani 1 1 d . . . . .
C18A C 0.4079(2) 0.4120(3) 0.8350(2) 0.0314(7) Uani 1 1 d . . . . .
C21A C 0.46744(19) 0.4029(3) 0.9329(2) 0.0284(6) Uani 1 1 d . . . . .
C22A C 0.51925(19) 0.5193(3) 0.9780(2) 0.0320(6) Uani 1 1 d . . . . .
H22A H 0.515332 0.604413 0.943308 0.038 Uiso 1 1 calc R U . . .
C23A C 0.5756(2) 0.5114(3) 1.0719(2) 0.0318(6) Uani 1 1 d . . . . .
H23A H 0.610186 0.591517 1.100640 0.038 Uiso 1 1 calc R U . . .
C24A C 0.58373(18) 0.3891(3) 1.1265(2) 0.0274(6) Uani 1 1 d . . . . .
C25A C 0.5316(2) 0.2738(3) 1.0811(2) 0.0328(6) Uani 1 1 d . . . . .
H25A H 0.535442 0.188869 1.115944 0.039 Uiso 1 1 calc R U . . .
C26A C 0.4746(2) 0.2804(3) 0.9864(2) 0.0353(7) Uani 1 1 d . . . . .
H26A H 0.439871 0.200414 0.957613 0.042 Uiso 1 1 calc R U . . .
C27A C 0.6440(2) 0.3874(3) 1.2327(2) 0.0311(6) Uani 1 1 d . . . . .
C28A C 0.5984(2) 0.4650(4) 1.2877(3) 0.0421(8) Uani 1 1 d . . . . .
H28D H 0.584870 0.562098 1.263617 0.063 Uiso 1 1 calc R U . . .
H28E H 0.544964 0.415031 1.279026 0.063 Uiso 1 1 calc R U . . .
H28F H 0.636226 0.467376 1.355614 0.063 Uiso 1 1 calc R U . . .
C29A C 0.6651(3) 0.2357(4) 1.2705(3) 0.0433(8) Uani 1 1 d . . . . .
H29D H 0.694258 0.185856 1.235426 0.065 Uiso 1 1 calc R U . . .
H29E H 0.702876 0.238190 1.338406 0.065 Uiso 1 1 calc R U . . .
H29F H 0.611614 0.185846 1.261819 0.065 Uiso 1 1 calc R U . . .
C30A C 0.7295(2) 0.4630(4) 1.2496(3) 0.0461(8) Uani 1 1 d . . . . .
H30D H 0.717687 0.560545 1.225892 0.069 Uiso 1 1 calc R U . . .
H30E H 0.765808 0.464130 1.317955 0.069 Uiso 1 1 calc R U . . .
H30F H 0.759456 0.412491 1.215655 0.069 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 O1 1.349(5) . ?
B1 C11 1.578(5) . ?
B1 C1 1.582(5) . ?
O1 H1 0.93(5) . ?
C1 C6 1.399(5) . ?
C1 C2 1.407(5) . ?
C2 C3 1.400(5) . ?
C2 C7 1.517(6) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 C8 1.507(6) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.516(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.399(4) . ?
C11 C12 1.419(4) . ?
C12 C13 1.396(5) . ?
C12 C17 1.450(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.193(5) . ?
C18 C21 1.445(5) . ?
C21 C26 1.383(5) . ?
C21 C22 1.395(5) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(5) . ?
C24 C27 1.527(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.525(5) . ?
C27 C30 1.527(6) . ?
C27 C28 1.534(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1A O1A 1.358(4) . ?
B1A C1A 1.577(5) . ?
B1A C11A 1.580(5) . ?
O1A H1A 0.88(7) . ?
C1A C6A 1.405(5) . ?
C1A C2A 1.408(5) . ?
C2A C3A 1.392(5) . ?
C2A C7A 1.502(5) . ?
C3A C4A 1.380(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.390(6) . ?
C4A C8A 1.520(5) . ?
C5A C6A 1.391(5) . ?
C5A H5A 0.9500 . ?
C6A C9A 1.511(5) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C11A C16A 1.407(4) . ?
C11A C12A 1.425(4) . ?
C12A C13A 1.394(5) . ?
C12A C17A 1.442(4) . ?
C13A C14A 1.385(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.387(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.383(5) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.206(5) . ?
C18A C21A 1.436(4) . ?
C21A C26A 1.393(5) . ?
C21A C22A 1.403(4) . ?
C22A C23A 1.374(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.398(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.398(4) . ?
C24A C27A 1.536(4) . ?
C25A C26A 1.386(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C29A 1.531(4) . ?
C27A C28A 1.534(5) . ?
C27A C30A 1.538(5) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C11 122.6(3) . . ?
O1 B1 C1 117.0(3) . . ?
C11 B1 C1 120.4(3) . . ?
B1 O1 H1 109(3) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 B1 120.1(3) . . ?
C2 C1 B1 121.0(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 119.6(3) . . ?
C1 C2 C7 121.1(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C8 120.2(4) . . ?
C3 C4 C8 121.2(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C9 118.9(3) . . ?
C1 C6 C9 120.8(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 116.5(3) . . ?
C16 C11 B1 118.0(3) . . ?
C12 C11 B1 125.5(3) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 C17 117.6(3) . . ?
C11 C12 C17 121.8(3) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 122.7(3) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
C18 C17 C12 178.9(4) . . ?
C17 C18 C21 178.0(4) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C18 121.1(3) . . ?
C22 C21 C18 120.2(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 122.0(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 116.6(3) . . ?
C25 C24 C27 121.1(3) . . ?
C23 C24 C27 122.2(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C29 C27 C30 107.9(3) . . ?
C29 C27 C24 112.5(3) . . ?
C30 C27 C24 110.5(3) . . ?
C29 C27 C28 109.1(3) . . ?
C30 C27 C28 108.9(4) . . ?
C24 C27 C28 108.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1A B1A C1A 116.8(3) . . ?
O1A B1A C11A 121.7(3) . . ?
C1A B1A C11A 121.5(3) . . ?
B1A O1A H1A 117(4) . . ?
C6A C1A C2A 118.9(3) . . ?
C6A C1A B1A 120.8(3) . . ?
C2A C1A B1A 120.3(3) . . ?
C3A C2A C1A 119.4(3) . . ?
C3A C2A C7A 119.2(3) . . ?
C1A C2A C7A 121.3(3) . . ?
C4A C3A C2A 121.9(3) . . ?
C4A C3A H3A 119.1 . . ?
C2A C3A H3A 119.1 . . ?
C3A C4A C5A 118.6(3) . . ?
C3A C4A C8A 120.8(4) . . ?
C5A C4A C8A 120.6(4) . . ?
C4A C5A C6A 121.2(3) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C5A C6A C1A 120.0(3) . . ?
C5A C6A C9A 119.2(3) . . ?
C1A C6A C9A 120.8(3) . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C4A C8A H8A1 109.5 . . ?
C4A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C4A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C6A C9A H9A1 109.5 . . ?
C6A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C6A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C16A C11A C12A 116.1(3) . . ?
C16A C11A B1A 118.4(3) . . ?
C12A C11A B1A 125.5(3) . . ?
C13A C12A C11A 120.9(3) . . ?
C13A C12A C17A 117.9(3) . . ?
C11A C12A C17A 121.2(3) . . ?
C14A C13A C12A 120.7(3) . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C13A C14A C15A 119.8(3) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C16A C15A C14A 119.7(3) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C15A C16A C11A 122.8(3) . . ?
C15A C16A H16A 118.6 . . ?
C11A C16A H16A 118.6 . . ?
C18A C17A C12A 177.2(3) . . ?
C17A C18A C21A 179.2(4) . . ?
C26A C21A C22A 117.9(3) . . ?
C26A C21A C18A 121.5(3) . . ?
C22A C21A C18A 120.6(3) . . ?
C23A C22A C21A 120.6(3) . . ?
C23A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C22A C23A C24A 122.1(3) . . ?
C22A C23A H23A 118.9 . . ?
C24A C23A H23A 118.9 . . ?
C23A C24A C25A 116.9(3) . . ?
C23A C24A C27A 120.4(3) . . ?
C25A C24A C27A 122.6(3) . . ?
C26A C25A C24A 121.6(3) . . ?
C26A C25A H25A 119.2 . . ?
C24A C25A H25A 119.2 . . ?
C25A C26A C21A 120.9(3) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C29A C27A C28A 109.3(3) . . ?
C29A C27A C24A 111.5(3) . . ?
C28A C27A C24A 107.9(3) . . ?
C29A C27A C30A 107.9(3) . . ?
C28A C27A C30A 109.2(3) . . ?
C24A C27A C30A 111.0(3) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B1 C1 C6 102.7(4) . . . . ?
C11 B1 C1 C6 -76.7(4) . . . . ?
O1 B1 C1 C2 -77.7(4) . . . . ?
C11 B1 C1 C2 102.9(4) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
B1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C7 178.4(3) . . . . ?
B1 C1 C2 C7 -1.2(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C7 C2 C3 C4 -178.3(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C4 C8 -178.3(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C8 C4 C5 C6 178.3(4) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C9 -179.7(4) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
B1 C1 C6 C5 -179.8(3) . . . . ?
C2 C1 C6 C9 179.6(3) . . . . ?
B1 C1 C6 C9 -0.8(5) . . . . ?
O1 B1 C11 C16 171.7(3) . . . . ?
C1 B1 C11 C16 -8.9(4) . . . . ?
O1 B1 C11 C12 -9.0(5) . . . . ?
C1 B1 C11 C12 170.3(3) . . . . ?
C16 C11 C12 C13 2.0(4) . . . . ?
B1 C11 C12 C13 -177.2(3) . . . . ?
C16 C11 C12 C17 -178.1(3) . . . . ?
B1 C11 C12 C17 2.7(5) . . . . ?
C11 C12 C13 C14 -2.2(5) . . . . ?
C17 C12 C13 C14 177.9(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C16 1.6(5) . . . . ?
C14 C15 C16 C11 -1.8(5) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
B1 C11 C16 C15 179.3(3) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?
C18 C21 C22 C23 178.0(3) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C22 C23 C24 C27 177.5(3) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C27 C24 C25 C26 -178.6(3) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
C18 C21 C26 C25 -179.0(3) . . . . ?
C25 C24 C27 C29 -164.3(3) . . . . ?
C23 C24 C27 C29 17.8(5) . . . . ?
C25 C24 C27 C30 -43.7(4) . . . . ?
C23 C24 C27 C30 138.4(4) . . . . ?
C25 C24 C27 C28 75.3(4) . . . . ?
C23 C24 C27 C28 -102.6(4) . . . . ?
O1A B1A C1A C6A 103.4(4) . . . . ?
C11A B1A C1A C6A -77.6(4) . . . . ?
O1A B1A C1A C2A -75.7(4) . . . . ?
C11A B1A C1A C2A 103.2(4) . . . . ?
C6A C1A C2A C3A -0.6(5) . . . . ?
B1A C1A C2A C3A 178.6(3) . . . . ?
C6A C1A C2A C7A 178.7(3) . . . . ?
B1A C1A C2A C7A -2.1(5) . . . . ?
C1A C2A C3A C4A 0.3(5) . . . . ?
C7A C2A C3A C4A -179.0(3) . . . . ?
C2A C3A C4A C5A 0.7(5) . . . . ?
C2A C3A C4A C8A -178.1(3) . . . . ?
C3A C4A C5A C6A -1.4(5) . . . . ?
C8A C4A C5A C6A 177.4(4) . . . . ?
C4A C5A C6A C1A 1.1(5) . . . . ?
C4A C5A C6A C9A -178.1(4) . . . . ?
C2A C1A C6A C5A -0.1(5) . . . . ?
B1A C1A C6A C5A -179.3(3) . . . . ?
C2A C1A C6A C9A 179.1(4) . . . . ?
B1A C1A C6A C9A 0.0(5) . . . . ?
O1A B1A C11A C16A 174.4(3) . . . . ?
C1A B1A C11A C16A -4.5(4) . . . . ?
O1A B1A C11A C12A -7.0(5) . . . . ?
C1A B1A C11A C12A 174.1(3) . . . . ?
C16A C11A C12A C13A 0.2(4) . . . . ?
B1A C11A C12A C13A -178.4(3) . . . . ?
C16A C11A C12A C17A -179.8(3) . . . . ?
B1A C11A C12A C17A 1.6(5) . . . . ?
C11A C12A C13A C14A -1.1(5) . . . . ?
C17A C12A C13A C14A 179.0(3) . . . . ?
C12A C13A C14A C15A 1.0(6) . . . . ?
C13A C14A C15A C16A -0.1(6) . . . . ?
C14A C15A C16A C11A -0.8(5) . . . . ?
C12A C11A C16A C15A 0.7(5) . . . . ?
B1A C11A C16A C15A 179.4(3) . . . . ?
C26A C21A C22A C23A 0.5(5) . . . . ?
C18A C21A C22A C23A 179.3(3) . . . . ?
C21A C22A C23A C24A -0.3(5) . . . . ?
C22A C23A C24A C25A 0.1(5) . . . . ?
C22A C23A C24A C27A -176.8(3) . . . . ?
C23A C24A C25A C26A -0.1(4) . . . . ?
C27A C24A C25A C26A 176.7(3) . . . . ?
C24A C25A C26A C21A 0.3(5) . . . . ?
C22A C21A C26A C25A -0.5(5) . . . . ?
C18A C21A C26A C25A -179.3(3) . . . . ?
C23A C24A C27A C29A -162.2(3) . . . . ?
C25A C24A C27A C29A 21.2(4) . . . . ?
C23A C24A C27A C28A 77.8(4) . . . . ?
C25A C24A C27A C28A -98.9(3) . . . . ?
C23A C24A C27A C30A -41.8(4) . . . . ?
C25A C24A C27A C30A 141.5(3) . . . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038


####################################################################### 
# 
# 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_wa2862
_database_code_depnum_ccdc_archive 'CCDC 2058866'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C28 H32 B N'
_chemical_formula_sum            'C28 H32 B N'
_chemical_formula_weight         393.35

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.3999(4)
_cell_length_b                   11.8608(7)
_cell_length_c                   20.7807(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2316.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16025
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      26.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16025
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.390
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.000
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4083
_reflns_number_gt                3825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0468P)²+1.8350P] 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_abs_structure_details 
; 
 Flack x determined using 1430 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   2.9(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4083
_refine_ls_number_parameters     303
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.281
_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 0.5172(5) 0.5351(4) 0.5693(2) 0.0242(10) Uani 1 1 d . . . . .
N1 N 0.5143(4) 0.5906(3) 0.50892(15) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.4788(4) 0.7051(3) 0.50355(19) 0.0252(9) Uani 1 1 d . . . . .
C2 C 0.4497(4) 0.7676(3) 0.55653(19) 0.0265(9) Uani 1 1 d . . . . .
H2 H 0.425664 0.844798 0.550896 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4534(4) 0.7230(3) 0.62079(18) 0.0245(9) Uani 1 1 d . . . . .
C4 C 0.4250(5) 0.7904(4) 0.6749(2) 0.0339(10) Uani 1 1 d . . . . .
H4 H 0.403400 0.868077 0.669415 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4281(5) 0.7447(4) 0.7358(2) 0.0362(11) Uani 1 1 d . . . . .
H5 H 0.410801 0.791423 0.772137 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4563(5) 0.6313(4) 0.74446(19) 0.0326(10) Uani 1 1 d . . . . .
H6 H 0.456895 0.600211 0.786581 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4835(5) 0.5633(4) 0.69213(19) 0.0304(10) Uani 1 1 d . . . . .
H7 H 0.502720 0.485468 0.698608 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4833(4) 0.6073(3) 0.62921(18) 0.0239(9) Uani 1 1 d . . . . .
C9 C 0.5522(6) 0.5315(4) 0.4487(2) 0.0376(11) Uani 1 1 d . . . . .
H9A H 0.474266 0.538993 0.417694 0.056 Uiso 1 1 calc R U . . .
H9B H 0.568601 0.451452 0.457860 0.056 Uiso 1 1 calc R U . . .
H9C H 0.638914 0.564719 0.430664 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5529(5) 0.4035(3) 0.57378(17) 0.0259(9) Uani 1 1 d . . . . .
C12 C 0.6929(5) 0.3636(3) 0.56808(19) 0.0294(9) Uani 1 1 d . . . . .
C13 C 0.7188(5) 0.2482(4) 0.5705(2) 0.0337(10) Uani 1 1 d . . . . .
H13 H 0.814016 0.222004 0.566890 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6101(5) 0.1700(4) 0.5779(2) 0.0326(10) Uani 1 1 d . . . . .
C15 C 0.4727(5) 0.2103(3) 0.58433(19) 0.0322(10) Uani 1 1 d . . . . .
H15 H 0.397168 0.157996 0.590183 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4415(5) 0.3253(3) 0.58247(18) 0.0285(9) Uani 1 1 d . . . . .
C17 C 0.8161(5) 0.4430(4) 0.5591(2) 0.0376(11) Uani 1 1 d . . . . .
H17A H 0.905175 0.400045 0.558619 0.056 Uiso 1 1 calc R U . . .
H17B H 0.818138 0.497323 0.594645 0.056 Uiso 1 1 calc R U . . .
H17C H 0.805316 0.483373 0.518267 0.056 Uiso 1 1 calc R U . . .
C18 C 0.6413(7) 0.0446(4) 0.5777(3) 0.0474(13) Uani 1 1 d . . . . .
H18A H 0.712275 0.027416 0.610828 0.071 Uiso 1 1 calc R U . . .
H18B H 0.678191 0.022480 0.535429 0.071 Uiso 1 1 calc R U . . .
H18C H 0.553622 0.002745 0.586700 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2898(5) 0.3638(4) 0.5910(2) 0.0390(11) Uani 1 1 d . . . . .
H19A H 0.269958 0.374637 0.636844 0.058 Uiso 1 1 calc R U . . .
H19B H 0.225184 0.306657 0.573480 0.058 Uiso 1 1 calc R U . . .
H19C H 0.275593 0.435184 0.568070 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4723(5) 0.7572(3) 0.43797(19) 0.0254(9) Uani 1 1 d . . . . .
C22 C 0.3523(5) 0.7489(4) 0.3996(2) 0.0303(10) Uani 1 1 d . . . . .
H22 H 0.271386 0.709122 0.414929 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3488(5) 0.7979(4) 0.3389(2) 0.0297(10) Uani 1 1 d . . . . .
H23 H 0.265392 0.790524 0.313413 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4637(5) 0.8572(4) 0.31453(19) 0.0272(9) Uani 1 1 d . . . . .
C25 C 0.5835(5) 0.8652(4) 0.3532(2) 0.0355(11) Uani 1 1 d . . . . .
H25 H 0.664509 0.904791 0.337851 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5875(5) 0.8167(4) 0.4139(2) 0.0331(10) Uani 1 1 d . . . . .
H26 H 0.670737 0.824295 0.439447 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4590(5) 0.9137(4) 0.2479(2) 0.0345(10) Uani 1 1 d . . . . .
C28 C 0.3569(14) 1.0153(11) 0.2534(6) 0.069(4) Uani 0.579(13) 1 d . U P A 1
H28A H 0.394290 1.068982 0.284995 0.104 Uiso 0.579(13) 1 calc R U P A 1
H28B H 0.348505 1.052323 0.211434 0.104 Uiso 0.579(13) 1 calc R U P A 1
H28C H 0.262949 0.988913 0.267318 0.104 Uiso 0.579(13) 1 calc R U P A 1
C29 C 0.6011(13) 0.9589(18) 0.2278(6) 0.089(6) Uani 0.579(13) 1 d . U P A 1
H29A H 0.637768 1.009243 0.261315 0.134 Uiso 0.579(13) 1 calc R U P A 1
H29B H 0.667515 0.896112 0.221564 0.134 Uiso 0.579(13) 1 calc R U P A 1
H29C H 0.591020 1.000762 0.187423 0.134 Uiso 0.579(13) 1 calc R U P A 1
C30 C 0.396(2) 0.8366(11) 0.1997(5) 0.088(5) Uani 0.579(13) 1 d . U P A 1
H30A H 0.303754 0.809694 0.215181 0.131 Uiso 0.579(13) 1 calc R U P A 1
H30B H 0.383334 0.876874 0.158926 0.131 Uiso 0.579(13) 1 calc R U P A 1
H30C H 0.459830 0.772224 0.193067 0.131 Uiso 0.579(13) 1 calc R U P A 1
C28' C 0.533(3) 1.0225(14) 0.2471(9) 0.087(7) Uani 0.421(13) 1 d . U P A 2
H28D H 0.628145 1.013604 0.265867 0.130 Uiso 0.421(13) 1 calc R U P A 2
H28E H 0.542001 1.049036 0.202595 0.130 Uiso 0.421(13) 1 calc R U P A 2
H28F H 0.478944 1.077624 0.272243 0.130 Uiso 0.421(13) 1 calc R U P A 2
C29' C 0.543(2) 0.8357(15) 0.2003(7) 0.071(6) Uani 0.421(13) 1 d . U P A 2
H29D H 0.497802 0.761267 0.198837 0.106 Uiso 0.421(13) 1 calc R U P A 2
H29E H 0.541943 0.869186 0.157149 0.106 Uiso 0.421(13) 1 calc R U P A 2
H29F H 0.641440 0.827913 0.215029 0.106 Uiso 0.421(13) 1 calc R U P A 2
C30' C 0.309(2) 0.916(2) 0.2198(9) 0.092(7) Uani 0.421(13) 1 d . U P A 2
H30D H 0.267365 0.840900 0.222127 0.138 Uiso 0.421(13) 1 calc R U P A 2
H30E H 0.250600 0.969364 0.244419 0.138 Uiso 0.421(13) 1 calc R U P A 2
H30F H 0.313657 0.940777 0.174771 0.138 Uiso 0.421(13) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.417(5) . ?
B1 C8 1.545(6) . ?
B1 C11 1.599(6) . ?
N1 C1 1.403(5) . ?
N1 C9 1.478(5) . ?
C1 C2 1.356(6) . ?
C1 C21 1.498(5) . ?
C2 C3 1.437(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(6) . ?
C3 C8 1.412(6) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(6) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.404(6) . ?
C11 C16 1.410(6) . ?
C12 C13 1.391(6) . ?
C12 C17 1.504(6) . ?
C13 C14 1.389(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 C18 1.517(6) . ?
C15 C16 1.397(6) . ?
C15 H15 0.9500 . ?
C16 C19 1.508(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.385(6) . ?
C21 C26 1.386(6) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C24 C27 1.539(5) . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28' 1.467(16) . ?
C27 C30 1.479(13) . ?
C27 C29 1.498(13) . ?
C27 C30' 1.524(19) . ?
C27 C28 1.545(11) . ?
C27 C29' 1.568(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 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
N1 B1 C8 116.9(3) . . ?
N1 B1 C11 120.6(4) . . ?
C8 B1 C11 122.5(3) . . ?
C1 N1 B1 121.7(3) . . ?
C1 N1 C9 116.7(3) . . ?
B1 N1 C9 121.6(3) . . ?
C2 C1 N1 120.9(4) . . ?
C2 C1 C21 120.3(3) . . ?
N1 C1 C21 118.8(3) . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C8 119.4(4) . . ?
C4 C3 C2 122.0(4) . . ?
C8 C3 C2 118.6(3) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 118.4(4) . . ?
C7 C8 B1 122.9(4) . . ?
C3 C8 B1 118.7(3) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 B1 121.4(4) . . ?
C16 C11 B1 119.6(4) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 C17 119.1(4) . . ?
C11 C12 C17 121.4(4) . . ?
C14 C13 C12 122.1(4) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 117.9(4) . . ?
C15 C14 C18 121.3(4) . . ?
C13 C14 C18 120.8(5) . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 119.4(4) . . ?
C15 C16 C19 119.4(4) . . ?
C11 C16 C19 121.2(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 117.7(4) . . ?
C22 C21 C1 121.9(4) . . ?
C26 C21 C1 120.4(4) . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.1(4) . . ?
C23 C24 C27 121.9(4) . . ?
C25 C24 C27 121.0(4) . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C21 C26 C25 121.2(4) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C30 C27 C29 112.9(10) . . ?
C28' C27 C30' 114.6(14) . . ?
C28' C27 C24 112.3(7) . . ?
C30 C27 C24 110.5(5) . . ?
C29 C27 C24 112.4(5) . . ?
C30' C27 C24 112.3(7) . . ?
C30 C27 C28 106.5(10) . . ?
C29 C27 C28 107.2(9) . . ?
C24 C27 C28 106.9(5) . . ?
C28' C27 C29' 105.8(13) . . ?
C30' C27 C29' 103.6(13) . . ?
C24 C27 C29' 107.3(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 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
C8 B1 N1 C1 -1.6(6) . . . . ?
C11 B1 N1 C1 177.9(4) . . . . ?
C8 B1 N1 C9 176.8(4) . . . . ?
C11 B1 N1 C9 -3.7(6) . . . . ?
B1 N1 C1 C2 1.9(6) . . . . ?
C9 N1 C1 C2 -176.6(4) . . . . ?
B1 N1 C1 C21 -177.6(4) . . . . ?
C9 N1 C1 C21 3.9(6) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
C21 C1 C2 C3 179.8(4) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C1 C2 C3 C8 -2.6(6) . . . . ?
C8 C3 C4 C5 1.0(7) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C3 -0.5(6) . . . . ?
C6 C7 C8 B1 178.3(4) . . . . ?
C4 C3 C8 C7 0.0(6) . . . . ?
C2 C3 C8 C7 -178.5(4) . . . . ?
C4 C3 C8 B1 -178.8(4) . . . . ?
C2 C3 C8 B1 2.7(6) . . . . ?
N1 B1 C8 C7 -179.5(4) . . . . ?
C11 B1 C8 C7 1.0(6) . . . . ?
N1 B1 C8 C3 -0.7(6) . . . . ?
C11 B1 C8 C3 179.8(4) . . . . ?
N1 B1 C11 C12 77.0(5) . . . . ?
C8 B1 C11 C12 -103.5(5) . . . . ?
N1 B1 C11 C16 -101.8(5) . . . . ?
C8 B1 C11 C16 77.7(5) . . . . ?
C16 C11 C12 C13 0.6(6) . . . . ?
B1 C11 C12 C13 -178.2(4) . . . . ?
C16 C11 C12 C17 -179.6(4) . . . . ?
B1 C11 C12 C17 1.6(6) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C17 C12 C13 C14 -179.3(4) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C12 C13 C14 C18 177.6(4) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C18 C14 C15 C16 -177.8(4) . . . . ?
C14 C15 C16 C11 0.0(6) . . . . ?
C14 C15 C16 C19 -178.9(4) . . . . ?
C12 C11 C16 C15 -0.9(6) . . . . ?
B1 C11 C16 C15 178.0(4) . . . . ?
C12 C11 C16 C19 178.0(4) . . . . ?
B1 C11 C16 C19 -3.1(5) . . . . ?
C2 C1 C21 C22 -96.0(5) . . . . ?
N1 C1 C21 C22 83.5(5) . . . . ?
C2 C1 C21 C26 83.5(5) . . . . ?
N1 C1 C21 C26 -96.9(5) . . . . ?
C26 C21 C22 C23 0.5(6) . . . . ?
C1 C21 C22 C23 -180.0(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C22 C23 C24 C27 -178.7(4) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C27 C24 C25 C26 178.6(4) . . . . ?
C22 C21 C26 C25 -0.6(7) . . . . ?
C1 C21 C26 C25 179.8(4) . . . . ?
C24 C25 C26 C21 0.7(7) . . . . ?
C23 C24 C27 C28' 142.3(13) . . . . ?
C25 C24 C27 C28' -36.8(14) . . . . ?
C23 C24 C27 C30 -44.9(10) . . . . ?
C25 C24 C27 C30 136.1(10) . . . . ?
C23 C24 C27 C29 -171.9(10) . . . . ?
C25 C24 C27 C29 9.0(11) . . . . ?
C23 C24 C27 C30' 11.3(13) . . . . ?
C25 C24 C27 C30' -167.7(13) . . . . ?
C23 C24 C27 C28 70.7(8) . . . . ?
C25 C24 C27 C28 -108.4(7) . . . . ?
C23 C24 C27 C29' -101.8(10) . . . . ?
C25 C24 C27 C29' 79.1(10) . . . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.065


####################################################################### 
# 
# 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_wa2899
_database_code_depnum_ccdc_archive 'CCDC 2068160'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-17 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         'C16 H10 B2 O2'
_chemical_formula_sum            'C16 H10 B2 O2'
_chemical_formula_weight         255.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.9871(13)
_cell_length_b                   4.6704(5)
_cell_length_c                   16.324(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.395(12)
_cell_angle_gamma                90
_cell_volume                     596.93(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3067
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      25.97

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3067
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.176
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_full        25.000
_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             1050
_reflns_number_gt                775
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+1.6103P] 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         1050
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.1063
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_restrained_S_all      1.342
_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 0.3347(7) 0.8529(12) 0.4873(3) 0.0288(12) Uani 1 1 d . . . . .
O1 O 0.1790(4) 0.7131(8) 0.4754(2) 0.0411(10) Uani 1 1 d . . . . .
C1 C 0.4578(6) 0.7869(10) 0.4299(3) 0.0267(10) Uani 1 1 d . . . . .
C2 C 0.6208(6) 0.9242(10) 0.4400(3) 0.0321(12) Uani 1 1 d . . . . .
C3 C 0.7287(6) 0.8516(10) 0.3859(3) 0.0324(12) Uani 1 1 d . . . . .
H3 H 0.837927 0.938898 0.391975 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6763(7) 0.6501(11) 0.3228(3) 0.0402(14) Uani 1 1 d . . . . .
H4 H 0.750810 0.603786 0.286034 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5201(7) 0.5169(11) 0.3124(3) 0.0391(13) Uani 1 1 d . . . . .
H5 H 0.487668 0.379974 0.269109 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4096(6) 0.5847(10) 0.3659(3) 0.0306(11) Uani 1 1 d . . . . .
C7 C 0.2432(7) 0.4509(12) 0.3593(3) 0.0428(14) Uani 1 1 d . . . . .
H7 H 0.206534 0.314579 0.316245 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1408(7) 0.5143(11) 0.4119(3) 0.0404(13) Uani 1 1 d . . . . .
H8 H 0.034672 0.416593 0.405240 0.049 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 O1 1.384(6) . ?
B1 C1 1.519(7) . ?
B1 C2 1.566(7) 3_676 ?
O1 C8 1.381(6) . ?
C1 C6 1.404(6) . ?
C1 C2 1.431(7) . ?
C2 C3 1.392(6) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(7) . ?
C7 C8 1.331(7) . ?
C7 H7 0.9500 . ?
C8 H8 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
O1 B1 C1 119.4(5) . . ?
O1 B1 C2 118.9(4) . 3_676 ?
C1 B1 C2 121.7(4) . 3_676 ?
C8 O1 B1 118.8(4) . . ?
C6 C1 C2 119.8(4) . . ?
C6 C1 B1 118.7(4) . . ?
C2 C1 B1 121.5(4) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 B1 124.4(4) . 3_676 ?
C1 C2 B1 116.8(4) . 3_676 ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 122.5(5) . . ?
C1 C6 C7 117.2(4) . . ?
C8 C7 C6 121.7(5) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 O1 124.2(5) . . ?
C7 C8 H8 117.9 . . ?
O1 C8 H8 117.9 . . ?

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 B1 O1 C8 0.7(6) . . . . ?
C2 B1 O1 C8 -179.3(4) 3_676 . . . ?
O1 B1 C1 C6 0.0(6) . . . . ?
C2 B1 C1 C6 -180.0(4) 3_676 . . . ?
O1 B1 C1 C2 -179.5(4) . . . . ?
C2 B1 C1 C2 0.5(7) 3_676 . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
B1 C1 C2 C3 179.2(5) . . . . ?
C6 C1 C2 B1 180.0(4) . . . 3_676 ?
B1 C1 C2 B1 -0.5(7) . . . 3_676 ?
C1 C2 C3 C4 0.6(7) . . . . ?
B1 C2 C3 C4 -179.8(5) 3_676 . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C7 -179.4(5) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
B1 C1 C6 C5 -179.5(5) . . . . ?
C2 C1 C6 C7 179.5(5) . . . . ?
B1 C1 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 C8 178.7(5) . . . . ?
C1 C6 C7 C8 -0.6(7) . . . . ?
C6 C7 C8 O1 1.5(8) . . . . ?
B1 O1 C8 C7 -1.5(7) . . . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.054


####################################################################### 
# 
# 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_wa2905
_database_code_depnum_ccdc_archive 'CCDC 2058864'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C48 H52 B2 O2, C3 H6 O'
_chemical_formula_sum            'C51 H58 B2 O3'
_chemical_formula_weight         740.59

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'
O O 0.0106 0.0060 '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                   33.3265(16)
_cell_length_b                   6.9745(2)
_cell_length_c                   23.9282(12)
_cell_angle_alpha                90
_cell_angle_beta                 125.567(3)
_cell_angle_gamma                90
_cell_volume                     4524.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    27192
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      27.89

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35502
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.413
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5184
_reflns_number_gt                4289
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0820P)²+5.1192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5184
_refine_ls_number_parameters     290
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.074
_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 0.46453(7) 0.3538(3) 0.58267(9) 0.0254(4) Uani 1 1 d . . . . .
O1 O 0.49773(5) 0.3827(2) 0.65119(6) 0.0341(3) Uani 1 1 d . . . . .
H1 H 0.4921(9) 0.313(4) 0.6778(13) 0.054(7) Uiso 1 1 d . . . . .
C1 C 0.48095(6) 0.4373(2) 0.53739(8) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.44900(6) 0.4854(2) 0.46705(8) 0.0245(3) Uani 1 1 d . . . . .
C3 C 0.46844(6) 0.5450(2) 0.43134(8) 0.0250(3) Uani 1 1 d . . . . .
H3 H 0.446250 0.574504 0.383863 0.030 Uiso 1 1 calc R U . . .
C4 C 0.39622(6) 0.4843(3) 0.43020(8) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.35219(6) 0.4964(3) 0.39679(9) 0.0324(4) Uani 1 1 d . . . . .
C11 C 0.41646(6) 0.2312(3) 0.55381(8) 0.0270(3) Uani 1 1 d . . . . .
C12 C 0.38095(7) 0.2863(3) 0.56500(9) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.33966(7) 0.1711(3) 0.54036(10) 0.0396(5) Uani 1 1 d . . . . .
H13 H 0.315810 0.209897 0.547837 0.048 Uiso 1 1 calc R U . . .
C14 C 0.33235(8) 0.0024(3) 0.50540(11) 0.0440(5) Uani 1 1 d . . . . .
C15 C 0.36755(8) -0.0523(3) 0.49503(10) 0.0404(5) Uani 1 1 d . . . . .
H15 H 0.363097 -0.168229 0.471195 0.048 Uiso 1 1 calc R U . . .
C16 C 0.40927(7) 0.0587(3) 0.51874(9) 0.0321(4) Uani 1 1 d . . . . .
C17 C 0.38635(9) 0.4702(3) 0.60213(13) 0.0471(5) Uani 1 1 d . . . . .
H17A H 0.355029 0.500644 0.595172 0.071 Uiso 1 1 calc R U . . .
H17B H 0.395331 0.574674 0.583973 0.071 Uiso 1 1 calc R U . . .
H17C H 0.412206 0.454605 0.651335 0.071 Uiso 1 1 calc R U . . .
C18 C 0.28653(10) -0.1173(5) 0.47778(17) 0.0737(9) Uani 1 1 d . . . . .
H18A H 0.273151 -0.089993 0.504148 0.111 Uiso 1 1 calc R U . . .
H18B H 0.294984 -0.253588 0.481992 0.111 Uiso 1 1 calc R U . . .
H18C H 0.261800 -0.085684 0.429332 0.111 Uiso 1 1 calc R U . . .
C19 C 0.44719(9) -0.0132(3) 0.50827(12) 0.0443(5) Uani 1 1 d . . . . .
H19A H 0.436679 -0.137527 0.484852 0.067 Uiso 1 1 calc R U . . .
H19B H 0.479058 -0.027576 0.552959 0.067 Uiso 1 1 calc R U . . .
H19C H 0.450446 0.078906 0.480192 0.067 Uiso 1 1 calc R U . . .
C21 C 0.29950(6) 0.5088(3) 0.35940(9) 0.0318(4) Uani 1 1 d . . . . .
C22 C 0.27273(7) 0.6487(4) 0.31027(12) 0.0489(6) Uani 1 1 d . . . . .
H22 H 0.289172 0.737798 0.300041 0.059 Uiso 1 1 calc R U . . .
C23 C 0.22194(8) 0.6598(4) 0.27580(12) 0.0516(6) Uani 1 1 d . . . . .
H23 H 0.204179 0.756745 0.242121 0.062 Uiso 1 1 calc R U . . .
C24 C 0.19644(7) 0.5331(3) 0.28920(9) 0.0392(5) Uani 1 1 d . . . . .
C25 C 0.22348(7) 0.3934(4) 0.33749(11) 0.0499(6) Uani 1 1 d . . . . .
H25 H 0.206981 0.303881 0.347495 0.060 Uiso 1 1 calc R U . . .
C26 C 0.27422(7) 0.3793(4) 0.37211(11) 0.0473(5) Uani 1 1 d . . . . .
H26 H 0.291756 0.279845 0.404809 0.057 Uiso 1 1 calc R U . . .
C27 C 0.14013(7) 0.5511(4) 0.24994(11) 0.0526(6) Uani 1 1 d D . . . .
C28 C 0.1198(3) 0.3735(16) 0.2662(4) 0.067(3) Uani 0.54(2) 1 d D U P A 1
H28A H 0.127287 0.256127 0.251368 0.101 Uiso 0.54(2) 1 calc R U P A 1
H28B H 0.135485 0.367272 0.315778 0.101 Uiso 0.54(2) 1 calc R U P A 1
H28C H 0.084050 0.385810 0.241734 0.101 Uiso 0.54(2) 1 calc R U P A 1
C29 C 0.1157(6) 0.555(3) 0.1749(5) 0.104(5) Uani 0.54(2) 1 d D U P A 1
H29A H 0.124647 0.439327 0.161136 0.156 Uiso 0.54(2) 1 calc R U P A 1
H29B H 0.079847 0.558913 0.150957 0.156 Uiso 0.54(2) 1 calc R U P A 1
H29C H 0.126418 0.668676 0.162885 0.156 Uiso 0.54(2) 1 calc R U P A 1
C30 C 0.1276(5) 0.725(2) 0.2737(11) 0.135(6) Uani 0.54(2) 1 d D U P A 1
H30A H 0.144393 0.717845 0.323550 0.203 Uiso 0.54(2) 1 calc R U P A 1
H30B H 0.138462 0.840340 0.262593 0.203 Uiso 0.54(2) 1 calc R U P A 1
H30C H 0.091891 0.730577 0.250666 0.203 Uiso 0.54(2) 1 calc R U P A 1
C28' C 0.1186(5) 0.436(3) 0.2781(10) 0.136(7) Uani 0.46(2) 1 d D U P A 2
H28D H 0.082835 0.455980 0.250123 0.203 Uiso 0.46(2) 1 calc R U P A 2
H28E H 0.125625 0.300020 0.277282 0.203 Uiso 0.46(2) 1 calc R U P A 2
H28F H 0.133056 0.475716 0.325487 0.203 Uiso 0.46(2) 1 calc R U P A 2
C29' C 0.1163(4) 0.5160(18) 0.1739(4) 0.046(2) Uani 0.46(2) 1 d D U P A 2
H29D H 0.132312 0.596737 0.158650 0.069 Uiso 0.46(2) 1 calc R U P A 2
H29E H 0.120090 0.380826 0.166659 0.069 Uiso 0.46(2) 1 calc R U P A 2
H29F H 0.081128 0.548018 0.147331 0.069 Uiso 0.46(2) 1 calc R U P A 2
C30' C 0.1294(4) 0.7676(16) 0.2527(6) 0.090(4) Uani 0.46(2) 1 d D U P A 2
H30D H 0.143575 0.845406 0.234139 0.135 Uiso 0.46(2) 1 calc R U P A 2
H30E H 0.093680 0.788310 0.225354 0.135 Uiso 0.46(2) 1 calc R U P A 2
H30F H 0.144243 0.804777 0.300500 0.135 Uiso 0.46(2) 1 calc R U P A 2
O31 O 0.500000 0.1582(3) 0.750000 0.0317(4) Uani 1 2 d S T P . .
C31 C 0.500000 -0.0164(4) 0.750000 0.0314(5) Uani 1 2 d S T P . .
C32 C 0.48057(13) -0.1271(4) 0.68626(13) 0.0707(9) Uani 1 1 d . . . . .
H32A H 0.487447 -0.057680 0.657077 0.106 Uiso 1 1 calc R U . . .
H32B H 0.444864 -0.143652 0.661537 0.106 Uiso 1 1 calc R U . . .
H32C H 0.496534 -0.253052 0.697967 0.106 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 O1 1.357(2) . ?
B1 C11 1.577(2) . ?
B1 C1 1.582(2) . ?
O1 H1 0.91(3) . ?
C1 C3 1.397(2) 5_666 ?
C1 C2 1.412(2) . ?
C2 C3 1.402(2) . ?
C2 C4 1.438(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.198(2) . ?
C5 C21 1.437(2) . ?
C11 C16 1.405(2) . ?
C11 C12 1.410(2) . ?
C12 C13 1.394(3) . ?
C12 C17 1.510(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 C18 1.513(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.510(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.382(3) . ?
C21 C26 1.384(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(3) . ?
C24 C27 1.539(3) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.498(8) . ?
C27 C29 1.479(10) . ?
C27 C28' 1.474(10) . ?
C27 C28 1.565(8) . ?
C27 C29' 1.524(7) . ?
C27 C30' 1.562(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
O31 C31 1.218(3) . ?
C31 C32 1.480(3) 6_657 ?
C31 C32 1.480(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C11 121.05(14) . . ?
O1 B1 C1 114.15(14) . . ?
C11 B1 C1 124.59(14) . . ?
B1 O1 H1 114.4(17) . . ?
C3 C1 C2 117.11(14) 5_666 . ?
C3 C1 B1 117.16(14) 5_666 . ?
C2 C1 B1 125.62(14) . . ?
C3 C2 C1 120.09(14) . . ?
C3 C2 C4 117.50(15) . . ?
C1 C2 C4 122.35(14) . . ?
C1 C3 C2 122.79(15) 5_666 . ?
C1 C3 H3 118.6 5_666 . ?
C2 C3 H3 118.6 . . ?
C5 C4 C2 174.70(19) . . ?
C4 C5 C21 177.45(19) . . ?
C16 C11 C12 118.45(16) . . ?
C16 C11 B1 120.18(15) . . ?
C12 C11 B1 121.31(16) . . ?
C13 C12 C11 119.56(18) . . ?
C13 C12 C17 119.28(17) . . ?
C11 C12 C17 121.15(16) . . ?
C14 C13 C12 122.04(18) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.24(17) . . ?
C13 C14 C18 120.8(2) . . ?
C15 C14 C18 120.9(2) . . ?
C14 C15 C16 121.52(19) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 120.18(17) . . ?
C15 C16 C19 118.80(18) . . ?
C11 C16 C19 120.98(16) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 118.26(17) . . ?
C22 C21 C5 121.50(17) . . ?
C26 C21 C5 120.24(17) . . ?
C21 C22 C23 120.35(19) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 117.15(17) . . ?
C25 C24 C27 122.81(19) . . ?
C23 C24 C27 120.03(19) . . ?
C24 C25 C26 121.88(19) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 120.56(19) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C30 C27 C29 111.6(9) . . ?
C30 C27 C24 110.1(5) . . ?
C29 C27 C24 110.9(6) . . ?
C28' C27 C24 114.9(6) . . ?
C30 C27 C28 106.9(8) . . ?
C29 C27 C28 107.7(7) . . ?
C24 C27 C28 109.5(4) . . ?
C28' C27 C29' 113.8(10) . . ?
C24 C27 C29' 108.6(5) . . ?
C28' C27 C30' 108.8(8) . . ?
C24 C27 C30' 106.3(5) . . ?
C29' C27 C30' 103.5(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O31 C31 C32 121.41(14) . 6_657 ?
O31 C31 C32 121.41(14) . . ?
C32 C31 C32 117.2(3) 6_657 . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B1 C1 C3 26.1(2) . . . 5_666 ?
C11 B1 C1 C3 -148.67(17) . . . 5_666 ?
O1 B1 C1 C2 -157.62(16) . . . . ?
C11 B1 C1 C2 27.6(3) . . . . ?
C3 C1 C2 C3 1.0(3) 5_666 . . . ?
B1 C1 C2 C3 -175.25(16) . . . . ?
C3 C1 C2 C4 -176.12(16) 5_666 . . . ?
B1 C1 C2 C4 7.6(3) . . . . ?
C1 C2 C3 C1 -1.0(3) . . . 5_666 ?
C4 C2 C3 C1 176.20(16) . . . 5_666 ?
O1 B1 C11 C16 -116.02(19) . . . . ?
C1 B1 C11 C16 58.4(2) . . . . ?
O1 B1 C11 C12 61.1(2) . . . . ?
C1 B1 C11 C12 -124.40(19) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
B1 C11 C12 C13 -178.15(16) . . . . ?
C16 C11 C12 C17 -179.82(18) . . . . ?
B1 C11 C12 C17 3.0(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C17 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C13 C14 C18 -178.5(2) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C18 C14 C15 C16 178.5(2) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C14 C15 C16 C19 177.53(19) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
B1 C11 C16 C15 178.13(17) . . . . ?
C12 C11 C16 C19 -176.92(17) . . . . ?
B1 C11 C16 C19 0.3(3) . . . . ?
C26 C21 C22 C23 1.1(4) . . . . ?
C5 C21 C22 C23 -178.8(2) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 C27 179.8(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C27 C24 C25 C26 179.7(2) . . . . ?
C22 C21 C26 C25 -1.6(3) . . . . ?
C5 C21 C26 C25 178.3(2) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C25 C24 C27 C30 109.2(11) . . . . ?
C23 C24 C27 C30 -71.6(11) . . . . ?
C25 C24 C27 C29 -126.7(9) . . . . ?
C23 C24 C27 C29 52.5(9) . . . . ?
C25 C24 C27 C28' 12.8(12) . . . . ?
C23 C24 C27 C28' -168.0(12) . . . . ?
C25 C24 C27 C28 -8.0(5) . . . . ?
C23 C24 C27 C28 171.2(5) . . . . ?
C25 C24 C27 C29' -116.0(6) . . . . ?
C23 C24 C27 C29' 63.2(6) . . . . ?
C25 C24 C27 C30' 133.2(5) . . . . ?
C23 C24 C27 C30' -47.6(6) . . . . ?

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
O1 H1 O31 0.91(3) 1.92(3) 2.7998(17) 164(2) . yes

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.047


####################################################################### 
# 
# 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_wa2898
_database_code_depnum_ccdc_archive 'CCDC 2068161'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-17 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         'C28 H32 B4 O6'
_chemical_formula_sum            'C28 H32 B4 O6'
_chemical_formula_weight         507.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

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

_cell_length_a                   19.5614(14)
_cell_length_b                   19.5614(14)
_cell_length_c                   6.7125(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2568.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6894
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      26.16

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12813
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2266
_reflns_number_gt                1422
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+14.8542P] 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         2266
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.2140
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_restrained_S_all      1.265
_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 0.3162(3) 0.7141(3) 0.5187(10) 0.0159(13) Uani 1 1 d . . . . .
B2 B 0.5051(3) 0.6752(3) 0.5131(11) 0.0227(15) Uani 1 1 d . . . . .
O1 O 0.37858(18) 0.68105(19) 0.5174(6) 0.0214(9) Uani 1 1 d . . . . .
O2 O 0.56871(19) 0.70450(19) 0.4920(8) 0.0317(11) Uani 1 1 d . . . . .
O3 O 0.50809(19) 0.60553(19) 0.5347(6) 0.0248(10) Uani 1 1 d . . . . .
C1 C 0.3141(3) 0.7926(3) 0.5164(8) 0.0153(11) Uani 1 1 d . . . . .
C2 C 0.2510(3) 0.8296(3) 0.5179(8) 0.0165(12) Uani 1 1 d . . . . .
C3 C 0.2535(3) 0.9002(3) 0.5177(9) 0.0199(12) Uani 1 1 d . . . . .
H3 H 0.212000 0.925364 0.518939 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3160(3) 0.9356(3) 0.5155(9) 0.0245(14) Uani 1 1 d . . . . .
H4 H 0.316428 0.984171 0.515741 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3770(3) 0.8997(3) 0.5131(9) 0.0222(13) Uani 1 1 d . . . . .
H5 H 0.419112 0.923834 0.510671 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3770(3) 0.8279(3) 0.5143(9) 0.0192(12) Uani 1 1 d . . . . .
C7 C 0.4389(3) 0.7868(3) 0.5125(9) 0.0200(12) Uani 1 1 d . . . . .
H7 H 0.481658 0.809780 0.509450 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4390(3) 0.7182(3) 0.5148(9) 0.0216(13) Uani 1 1 d . . . . .
C9 C 0.6194(3) 0.6516(3) 0.5375(11) 0.0295(15) Uani 1 1 d . . . . .
C10 C 0.5788(3) 0.5840(3) 0.4994(11) 0.0282(14) Uani 1 1 d . . . . .
C11 C 0.6388(4) 0.6601(4) 0.7526(11) 0.0405(18) Uani 1 1 d . . . . .
H11A H 0.672778 0.625512 0.788912 0.061 Uiso 1 1 calc R U . . .
H11B H 0.658141 0.705820 0.773070 0.061 Uiso 1 1 calc R U . . .
H11C H 0.598087 0.654671 0.836275 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6798(3) 0.6618(4) 0.4014(12) 0.049(2) Uani 1 1 d . . . . .
H12A H 0.714416 0.626932 0.429350 0.074 Uiso 1 1 calc R U . . .
H12B H 0.664893 0.657947 0.262489 0.074 Uiso 1 1 calc R U . . .
H12C H 0.699350 0.707321 0.423900 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5966(4) 0.5267(3) 0.6349(11) 0.0411(18) Uani 1 1 d . . . . .
H13A H 0.643915 0.512567 0.610654 0.062 Uiso 1 1 calc R U . . .
H13B H 0.591783 0.541746 0.773531 0.062 Uiso 1 1 calc R U . . .
H13C H 0.565843 0.488118 0.610128 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5816(4) 0.5600(4) 0.2837(11) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.628158 0.544893 0.252061 0.075 Uiso 1 1 calc R U . . .
H14B H 0.549795 0.521821 0.265057 0.075 Uiso 1 1 calc R U . . .
H14C H 0.568794 0.597713 0.195327 0.075 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 O1 1.380(7) . ?
B1 C1 1.536(8) . ?
B1 C2 1.570(8) 2_565 ?
B2 O3 1.372(8) . ?
B2 O2 1.377(7) . ?
B2 C8 1.542(8) . ?
O1 C8 1.389(6) . ?
O2 C9 1.465(7) . ?
O3 C10 1.464(7) . ?
C1 C6 1.411(7) . ?
C1 C2 1.431(7) . ?
C2 C3 1.381(7) . ?
C3 C4 1.405(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(7) . ?
C7 C8 1.341(8) . ?
C7 H7 0.9500 . ?
C9 C11 1.502(10) . ?
C9 C12 1.507(9) . ?
C9 C10 1.564(8) . ?
C10 C13 1.485(9) . ?
C10 C14 1.523(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C1 119.4(5) . . ?
O1 B1 C2 119.1(5) . 2_565 ?
C1 B1 C2 121.5(5) . 2_565 ?
O3 B2 O2 112.7(5) . . ?
O3 B2 C8 125.3(5) . . ?
O2 B2 C8 122.1(5) . . ?
B1 O1 C8 120.5(4) . . ?
B2 O2 C9 107.2(4) . . ?
B2 O3 C10 108.0(4) . . ?
C6 C1 C2 120.3(5) . . ?
C6 C1 B1 117.7(5) . . ?
C2 C1 B1 122.0(5) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 B1 125.0(5) . 2_565 ?
C1 C2 B1 116.5(5) . 2_565 ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 123.6(5) . . ?
C1 C6 C7 117.1(5) . . ?
C8 C7 C6 123.7(5) . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C7 C8 O1 121.5(5) . . ?
C7 C8 B2 123.2(5) . . ?
O1 C8 B2 115.3(5) . . ?
O2 C9 C11 107.0(5) . . ?
O2 C9 C12 108.1(5) . . ?
C11 C9 C12 111.7(6) . . ?
O2 C9 C10 102.7(4) . . ?
C11 C9 C10 112.3(6) . . ?
C12 C9 C10 114.3(6) . . ?
O3 C10 C13 109.8(5) . . ?
O3 C10 C14 106.1(5) . . ?
C13 C10 C14 109.9(6) . . ?
O3 C10 C9 102.1(4) . . ?
C13 C10 C9 114.7(6) . . ?
C14 C10 C9 113.5(6) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 B1 O1 C8 0.2(8) . . . . ?
C2 B1 O1 C8 179.0(5) 2_565 . . . ?
O3 B2 O2 C9 -10.5(8) . . . . ?
C8 B2 O2 C9 168.7(6) . . . . ?
O2 B2 O3 C10 -8.0(7) . . . . ?
C8 B2 O3 C10 172.9(6) . . . . ?
O1 B1 C1 C6 -0.4(8) . . . . ?
C2 B1 C1 C6 -179.1(5) 2_565 . . . ?
O1 B1 C1 C2 -179.9(5) . . . . ?
C2 B1 C1 C2 1.4(8) 2_565 . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
B1 C1 C2 C3 179.4(5) . . . . ?
C6 C1 C2 B1 179.6(5) . . . 2_565 ?
B1 C1 C2 B1 -0.9(7) . . . 2_565 ?
C1 C2 C3 C4 0.1(9) . . . . ?
B1 C2 C3 C4 -179.5(6) 2_565 . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C4 C5 C6 C7 -179.8(6) . . . . ?
C2 C1 C6 C5 -0.2(9) . . . . ?
B1 C1 C6 C5 -179.7(6) . . . . ?
C2 C1 C6 C7 -179.9(5) . . . . ?
B1 C1 C6 C7 0.6(8) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
C1 C6 C7 C8 -0.7(9) . . . . ?
C6 C7 C8 O1 0.6(10) . . . . ?
C6 C7 C8 B2 -179.9(6) . . . . ?
B1 O1 C8 C7 -0.3(9) . . . . ?
B1 O1 C8 B2 -179.9(6) . . . . ?
O3 B2 C8 C7 173.4(6) . . . . ?
O2 B2 C8 C7 -5.7(10) . . . . ?
O3 B2 C8 O1 -7.1(9) . . . . ?
O2 B2 C8 O1 173.9(6) . . . . ?
B2 O2 C9 C11 -95.6(6) . . . . ?
B2 O2 C9 C12 144.0(6) . . . . ?
B2 O2 C9 C10 22.8(7) . . . . ?
B2 O3 C10 C13 143.5(6) . . . . ?
B2 O3 C10 C14 -97.7(6) . . . . ?
B2 O3 C10 C9 21.4(6) . . . . ?
O2 C9 C10 O3 -26.4(6) . . . . ?
C11 C9 C10 O3 88.2(6) . . . . ?
C12 C9 C10 O3 -143.2(5) . . . . ?
O2 C9 C10 C13 -145.2(6) . . . . ?
C11 C9 C10 C13 -30.6(8) . . . . ?
C12 C9 C10 C13 98.0(7) . . . . ?
O2 C9 C10 C14 87.3(6) . . . . ?
C11 C9 C10 C14 -158.1(6) . . . . ?
C12 C9 C10 C14 -29.5(8) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_wa2920
_database_code_depnum_ccdc_archive 'CCDC 2058863'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         '2(C31 H31 B O), 0.5(C6 H14)'
_chemical_formula_sum            'C32.50 H34.50 B O'
_chemical_formula_weight         451.91

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'
O O 0.0106 0.0060 '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                   12.8766(8)
_cell_length_b                   14.0599(9)
_cell_length_c                   15.4098(10)
_cell_angle_alpha                96.874(5)
_cell_angle_beta                 102.280(5)
_cell_angle_gamma                90.643(5)
_cell_volume                     2704.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    27209
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      25.94

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36720
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.251
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_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             9551
_reflns_number_gt                6818
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0512P)²+2.7670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9551
_refine_ls_number_parameters     636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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 0.5155(4) 0.2420(3) 0.2653(3) 0.0486(11) Uani 1 1 d . . . . .
O1 O 0.5281(4) 0.2903(3) 0.3482(2) 0.1002(15) Uani 1 1 d . . . . .
H1 H 0.568(5) 0.268(4) 0.389(4) 0.11(2) Uiso 1 1 d . . . . .
C1 C 0.4417(3) 0.2885(2) 0.1875(2) 0.0397(8) Uani 1 1 d . . . . .
C2 C 0.3316(3) 0.2686(2) 0.1676(2) 0.0425(8) Uani 1 1 d . . . . .
C3 C 0.2662(3) 0.3100(3) 0.0998(2) 0.0449(9) Uani 1 1 d . . . . .
H3 H 0.191947 0.294771 0.086415 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3057(3) 0.3726(3) 0.0511(2) 0.0427(9) Uani 1 1 d . . . . .
C5 C 0.4141(3) 0.3927(2) 0.0716(2) 0.0430(8) Uani 1 1 d . . . . .
H5 H 0.442698 0.435595 0.038769 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4829(3) 0.3522(2) 0.1386(2) 0.0413(8) Uani 1 1 d . . . . .
C7 C 0.2844(4) 0.2036(3) 0.2215(3) 0.0690(12) Uani 1 1 d . . . . .
H7A H 0.290341 0.235539 0.282509 0.103 Uiso 1 1 calc R U . . .
H7B H 0.322998 0.143883 0.223408 0.103 Uiso 1 1 calc R U . . .
H7C H 0.209329 0.188982 0.193441 0.103 Uiso 1 1 calc R U . . .
C8 C 0.2338(3) 0.4178(3) -0.0220(3) 0.0619(12) Uani 1 1 d . . . . .
H8A H 0.271112 0.473141 -0.036091 0.093 Uiso 1 1 calc R U . . .
H8B H 0.169528 0.438744 -0.001952 0.093 Uiso 1 1 calc R U . . .
H8C H 0.213998 0.370733 -0.075653 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6003(3) 0.3785(3) 0.1586(3) 0.0639(11) Uani 1 1 d . . . . .
H9A H 0.611884 0.435497 0.130520 0.096 Uiso 1 1 calc R U . . .
H9B H 0.638443 0.325007 0.134727 0.096 Uiso 1 1 calc R U . . .
H9C H 0.626726 0.391895 0.223487 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5755(3) 0.1473(2) 0.2467(2) 0.0366(8) Uani 1 1 d . . . . .
C12 C 0.6322(3) 0.0939(2) 0.3152(2) 0.0380(8) Uani 1 1 d . . . . .
C13 C 0.6925(3) 0.0186(2) 0.2934(2) 0.0405(8) Uani 1 1 d . . . . .
H13 H 0.730565 -0.014655 0.339679 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6995(3) -0.0109(2) 0.2040(2) 0.0369(8) Uani 1 1 d . . . . .
C15 C 0.7616(3) -0.0883(3) 0.1805(3) 0.0464(9) Uani 1 1 d . . . . .
H15 H 0.803373 -0.120288 0.225988 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7617(3) -0.1172(3) 0.0929(3) 0.0494(9) Uani 1 1 d . . . . .
H16 H 0.803018 -0.169630 0.077762 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7017(3) -0.0705(3) 0.0250(2) 0.0444(9) Uani 1 1 d . . . . .
H17 H 0.702195 -0.091900 -0.035743 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6424(3) 0.0055(2) 0.0454(2) 0.0395(8) Uani 1 1 d . . . . .
H18 H 0.602214 0.036816 -0.001319 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6403(2) 0.0380(2) 0.1351(2) 0.0336(7) Uani 1 1 d . . . . .
C20 C 0.5805(2) 0.1160(2) 0.1599(2) 0.0353(7) Uani 1 1 d . . . . .
H20 H 0.541244 0.148719 0.113773 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6249(3) 0.1184(3) 0.4070(2) 0.0448(9) Uani 1 1 d . . . . .
C22 C 0.6141(3) 0.1393(3) 0.4822(2) 0.0481(9) Uani 1 1 d . . . . .
C31 C 0.5955(3) 0.1684(3) 0.5701(2) 0.0441(8) Uani 1 1 d . . . . .
C32 C 0.5828(3) 0.2648(3) 0.5974(2) 0.0461(9) Uani 1 1 d . . . . .
H32 H 0.589412 0.311239 0.558708 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5608(3) 0.2933(3) 0.6801(2) 0.0433(8) Uani 1 1 d . . . . .
H33 H 0.552217 0.359394 0.697261 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5508(2) 0.2278(2) 0.7396(2) 0.0368(8) Uani 1 1 d . . . . .
C35 C 0.5626(3) 0.1322(3) 0.7108(3) 0.0517(10) Uani 1 1 d . . . . .
H35 H 0.555570 0.085673 0.749341 0.062 Uiso 1 1 calc R U . . .
C36 C 0.5843(3) 0.1022(3) 0.6282(3) 0.0564(10) Uani 1 1 d . . . . .
H36 H 0.591582 0.035906 0.610718 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5247(3) 0.2632(2) 0.8297(2) 0.0381(8) Uani 1 1 d . . . . .
C38 C 0.5329(3) 0.1846(3) 0.8910(3) 0.0543(10) Uani 1 1 d . . . . .
H38A H 0.484571 0.130487 0.861446 0.081 Uiso 1 1 calc R U . . .
H38B H 0.606088 0.163027 0.903719 0.081 Uiso 1 1 calc R U . . .
H38C H 0.513390 0.209981 0.947182 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6008(3) 0.3451(3) 0.8783(3) 0.0603(11) Uani 1 1 d . . . . .
H39A H 0.582916 0.367027 0.935966 0.091 Uiso 1 1 calc R U . . .
H39B H 0.673790 0.323082 0.888395 0.091 Uiso 1 1 calc R U . . .
H39C H 0.594726 0.398226 0.841902 0.091 Uiso 1 1 calc R U . . .
C40 C 0.4103(3) 0.2985(4) 0.8131(3) 0.0683(13) Uani 1 1 d . . . . .
H40A H 0.361010 0.245686 0.781675 0.102 Uiso 1 1 calc R U . . .
H40B H 0.392111 0.320830 0.870493 0.102 Uiso 1 1 calc R U . . .
H40C H 0.404963 0.351297 0.776427 0.102 Uiso 1 1 calc R U . . .
B1A B -0.0092(3) 0.7097(3) 0.2640(3) 0.0382(9) Uani 1 1 d . . . . .
O1A O -0.0432(2) 0.7393(2) 0.18290(18) 0.0542(7) Uani 1 1 d . . . . .
H1A H -0.001(4) 0.721(4) 0.149(4) 0.10(2) Uiso 1 1 d . . . . .
C1A C -0.0742(3) 0.7447(2) 0.3363(2) 0.0369(8) Uani 1 1 d . . . . .
C2A C -0.0544(3) 0.8376(3) 0.3829(2) 0.0465(9) Uani 1 1 d . . . . .
C3A C -0.1202(3) 0.8719(3) 0.4393(2) 0.0536(10) Uani 1 1 d . . . . .
H3A H -0.106647 0.934812 0.470445 0.064 Uiso 1 1 calc R U . . .
C4A C -0.2045(3) 0.8175(3) 0.4516(2) 0.0530(10) Uani 1 1 d . . . . .
C5A C -0.2213(3) 0.7258(3) 0.4076(2) 0.0502(10) Uani 1 1 d . . . . .
H5A H -0.278316 0.687044 0.415992 0.060 Uiso 1 1 calc R U . . .
C6A C -0.1570(3) 0.6888(3) 0.3512(2) 0.0405(8) Uani 1 1 d . . . . .
C7A C 0.0355(4) 0.8994(3) 0.3697(3) 0.0775(14) Uani 1 1 d . . . . .
H7A1 H 0.038675 0.961110 0.407439 0.116 Uiso 1 1 calc R U . . .
H7A2 H 0.023841 0.910193 0.306758 0.116 Uiso 1 1 calc R U . . .
H7A3 H 0.102681 0.867272 0.386372 0.116 Uiso 1 1 calc R U . . .
C8A C -0.2763(4) 0.8580(4) 0.5119(3) 0.0799(15) Uani 1 1 d . . . . .
H8A1 H -0.237174 0.908274 0.556810 0.120 Uiso 1 1 calc R U . . .
H8A2 H -0.299895 0.806703 0.541884 0.120 Uiso 1 1 calc R U . . .
H8A3 H -0.338363 0.885101 0.475883 0.120 Uiso 1 1 calc R U . . .
C9A C -0.1779(3) 0.5870(3) 0.3045(3) 0.0549(10) Uani 1 1 d . . . . .
H9A1 H -0.181048 0.586577 0.240386 0.082 Uiso 1 1 calc R U . . .
H9A2 H -0.245829 0.561890 0.313222 0.082 Uiso 1 1 calc R U . . .
H9A3 H -0.120504 0.546620 0.329826 0.082 Uiso 1 1 calc R U . . .
C11A C 0.0883(2) 0.6428(2) 0.2845(2) 0.0329(7) Uani 1 1 d . . . . .
C12A C 0.1440(2) 0.6002(2) 0.2188(2) 0.0324(7) Uani 1 1 d . . . . .
C13A C 0.2237(3) 0.5382(2) 0.2413(2) 0.0341(7) Uani 1 1 d . . . . .
H13A H 0.256843 0.508295 0.196196 0.041 Uiso 1 1 calc R U . . .
C14A C 0.2577(2) 0.5177(2) 0.3305(2) 0.0313(7) Uani 1 1 d . . . . .
C15A C 0.3438(3) 0.4574(2) 0.3559(2) 0.0390(8) Uani 1 1 d . . . . .
H15A H 0.377426 0.426117 0.311661 0.047 Uiso 1 1 calc R U . . .
C16A C 0.3783(3) 0.4443(3) 0.4429(2) 0.0467(9) Uani 1 1 d . . . . .
H16A H 0.435953 0.403847 0.459102 0.056 Uiso 1 1 calc R U . . .
C17A C 0.3303(3) 0.4894(3) 0.5089(2) 0.0482(9) Uani 1 1 d . . . . .
H17A H 0.356588 0.480706 0.569775 0.058 Uiso 1 1 calc R U . . .
C18A C 0.2457(3) 0.5459(3) 0.4867(2) 0.0438(9) Uani 1 1 d . . . . .
H18A H 0.212249 0.574829 0.532012 0.053 Uiso 1 1 calc R U . . .
C19A C 0.2074(2) 0.5616(2) 0.3967(2) 0.0333(7) Uani 1 1 d . . . . .
C20A C 0.1218(2) 0.6219(2) 0.3707(2) 0.0349(7) Uani 1 1 d . . . . .
H20A H 0.085951 0.649253 0.414942 0.042 Uiso 1 1 calc R U . . .
C21A C 0.1182(3) 0.6227(2) 0.1276(2) 0.0351(7) Uani 1 1 d . . . . .
C22A C 0.1040(3) 0.6413(2) 0.0518(2) 0.0368(8) Uani 1 1 d . . . . .
C31A C 0.0882(2) 0.6643(2) -0.0385(2) 0.0338(7) Uani 1 1 d . . . . .
C32A C 0.1413(3) 0.7432(3) -0.0580(2) 0.0489(9) Uani 1 1 d . . . . .
H32A H 0.188647 0.782278 -0.011323 0.059 Uiso 1 1 calc R U . . .
C33A C 0.1257(3) 0.7648(3) -0.1447(2) 0.0472(9) Uani 1 1 d . . . . .
H33A H 0.163170 0.818742 -0.156516 0.057 Uiso 1 1 calc R U . . .
C34A C 0.0569(2) 0.7103(2) -0.2153(2) 0.0341(7) Uani 1 1 d . . . . .
C35A C 0.0059(3) 0.6317(3) -0.1951(2) 0.0418(8) Uani 1 1 d . . . . .
H35A H -0.041010 0.592288 -0.241883 0.050 Uiso 1 1 calc R U . . .
C36A C 0.0212(3) 0.6087(3) -0.1082(2) 0.0433(8) Uani 1 1 d . . . . .
H36A H -0.015054 0.553916 -0.096726 0.052 Uiso 1 1 calc R U . . .
C37A C 0.0435(3) 0.7367(2) -0.3106(2) 0.0395(8) Uani 1 1 d . . . . .
C38A C -0.0366(3) 0.6696(3) -0.3784(2) 0.0595(11) Uani 1 1 d . . . . .
H38D H -0.106258 0.673186 -0.362256 0.089 Uiso 1 1 calc R U . . .
H38E H -0.042455 0.688833 -0.438238 0.089 Uiso 1 1 calc R U . . .
H38F H -0.012678 0.603708 -0.378161 0.089 Uiso 1 1 calc R U . . .
C39A C 0.1507(3) 0.7297(3) -0.3372(3) 0.0604(11) Uani 1 1 d . . . . .
H39D H 0.174715 0.663946 -0.335685 0.091 Uiso 1 1 calc R U . . .
H39E H 0.143699 0.747175 -0.397800 0.091 Uiso 1 1 calc R U . . .
H39F H 0.202789 0.773654 -0.295134 0.091 Uiso 1 1 calc R U . . .
C40A C 0.0069(4) 0.8393(3) -0.3131(3) 0.0636(12) Uani 1 1 d . . . . .
H40D H -0.062096 0.844268 -0.296096 0.095 Uiso 1 1 calc R U . . .
H40E H 0.059258 0.882975 -0.271143 0.095 Uiso 1 1 calc R U . . .
H40F H 0.000168 0.856496 -0.373809 0.095 Uiso 1 1 calc R U . . .
C41 C 0.1636(4) 0.9312(5) 0.1660(4) 0.0962(18) Uani 1 1 d . . . . .
H41A H 0.150485 0.906078 0.219506 0.144 Uiso 1 1 calc R U . . .
H41B H 0.199943 0.883448 0.132704 0.144 Uiso 1 1 calc R U . . .
H41C H 0.208315 0.990131 0.183914 0.144 Uiso 1 1 calc R U . . .
C42 C 0.0614(6) 0.9523(10) 0.1087(6) 0.209(6) Uani 1 1 d . . . . .
H42A H 0.018143 0.891621 0.096510 0.250 Uiso 1 1 calc R U . . .
H42B H 0.026423 0.997128 0.147155 0.250 Uiso 1 1 calc R U . . .
C43 C 0.0475(4) 0.9882(5) 0.0290(4) 0.0975(18) Uani 1 1 d . . . . .
H43A H 0.081918 0.942320 -0.008937 0.117 Uiso 1 1 calc R U . . .
H43B H 0.092867 1.047608 0.041740 0.117 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 O1 1.351(5) . ?
B1 C11 1.574(5) . ?
B1 C1 1.576(5) . ?
O1 H1 0.82(6) . ?
C1 C2 1.403(5) . ?
C1 C6 1.404(5) . ?
C2 C3 1.386(5) . ?
C2 C7 1.509(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 C8 1.507(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.509(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C20 1.372(5) . ?
C11 C12 1.444(5) . ?
C12 C13 1.372(5) . ?
C12 C21 1.438(5) . ?
C13 C14 1.413(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(5) . ?
C14 C19 1.422(4) . ?
C15 C16 1.363(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.199(5) . ?
C22 C31 1.438(5) . ?
C31 C32 1.391(5) . ?
C31 C36 1.393(5) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 C37 1.526(5) . ?
C35 C36 1.380(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C39 1.518(5) . ?
C37 C38 1.528(5) . ?
C37 C40 1.538(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
B1A O1A 1.350(5) . ?
B1A C1A 1.569(5) . ?
B1A C11A 1.578(5) . ?
O1A H1A 0.85(6) . ?
C1A C6A 1.391(5) . ?
C1A C2A 1.406(5) . ?
C2A C3A 1.388(5) . ?
C2A C7A 1.502(6) . ?
C3A C4A 1.379(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.374(6) . ?
C4A C8A 1.514(5) . ?
C5A C6A 1.385(5) . ?
C5A H5A 0.9500 . ?
C6A C9A 1.517(5) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C11A C20A 1.374(4) . ?
C11A C12A 1.440(4) . ?
C12A C13A 1.369(4) . ?
C12A C21A 1.448(4) . ?
C13A C14A 1.416(4) . ?
C13A H13A 0.9500 . ?
C14A C19A 1.408(4) . ?
C14A C15A 1.420(4) . ?
C15A C16A 1.355(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.393(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.364(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.415(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.417(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.205(4) . ?
C22A C31A 1.438(4) . ?
C31A C36A 1.379(5) . ?
C31A C32A 1.392(5) . ?
C32A C33A 1.380(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.389(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.380(5) . ?
C34A C37A 1.532(4) . ?
C35A C36A 1.389(5) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C39A 1.523(5) . ?
C37A C40A 1.524(5) . ?
C37A C38A 1.526(5) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.476(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.361(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C43 1.420(11) 2_575 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C11 121.9(4) . . ?
O1 B1 C1 116.2(3) . . ?
C11 B1 C1 121.9(3) . . ?
B1 O1 H1 117(4) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 B1 119.8(3) . . ?
C6 C1 B1 121.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C7 120.1(4) . . ?
C1 C2 C7 119.8(3) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C8 121.5(4) . . ?
C5 C4 C8 120.7(4) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C9 119.6(3) . . ?
C1 C6 C9 120.9(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C11 C12 117.1(3) . . ?
C20 C11 B1 118.2(3) . . ?
C12 C11 B1 124.6(3) . . ?
C13 C12 C21 119.2(3) . . ?
C13 C12 C11 120.4(3) . . ?
C21 C12 C11 120.4(3) . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 C19 118.6(3) . . ?
C15 C14 C19 119.0(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 122.9(3) . . ?
C20 C19 C14 118.3(3) . . ?
C18 C19 C14 118.8(3) . . ?
C11 C20 C19 123.8(3) . . ?
C11 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C22 C21 C12 177.1(4) . . ?
C21 C22 C31 176.1(4) . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 C22 119.8(3) . . ?
C36 C31 C22 121.9(4) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 122.0(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 C37 123.6(3) . . ?
C33 C34 C37 119.7(3) . . ?
C36 C35 C34 122.2(3) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C39 C37 C34 110.5(3) . . ?
C39 C37 C38 107.4(3) . . ?
C34 C37 C38 112.3(3) . . ?
C39 C37 C40 109.3(3) . . ?
C34 C37 C40 108.5(3) . . ?
C38 C37 C40 108.7(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1A B1A C1A 115.6(3) . . ?
O1A B1A C11A 122.4(3) . . ?
C1A B1A C11A 122.0(3) . . ?
B1A O1A H1A 109(4) . . ?
C6A C1A C2A 118.6(3) . . ?
C6A C1A B1A 121.6(3) . . ?
C2A C1A B1A 119.6(3) . . ?
C3A C2A C1A 119.3(4) . . ?
C3A C2A C7A 120.7(4) . . ?
C1A C2A C7A 120.0(3) . . ?
C4A C3A C2A 122.1(4) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C5A C4A C3A 118.1(4) . . ?
C5A C4A C8A 121.1(4) . . ?
C3A C4A C8A 120.7(4) . . ?
C4A C5A C6A 121.5(4) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A C1A 120.4(3) . . ?
C5A C6A C9A 119.7(4) . . ?
C1A C6A C9A 119.9(3) . . ?
C2A C7A H7A1 109.5 . . ?
C2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C4A C8A H8A1 109.5 . . ?
C4A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C4A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C6A C9A H9A1 109.5 . . ?
C6A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C6A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C20A C11A C12A 117.1(3) . . ?
C20A C11A B1A 118.2(3) . . ?
C12A C11A B1A 124.6(3) . . ?
C13A C12A C11A 120.8(3) . . ?
C13A C12A C21A 118.3(3) . . ?
C11A C12A C21A 120.9(3) . . ?
C12A C13A C14A 121.3(3) . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A H13A 119.3 . . ?
C19A C14A C13A 118.9(3) . . ?
C19A C14A C15A 119.0(3) . . ?
C13A C14A C15A 122.0(3) . . ?
C16A C15A C14A 120.2(3) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C15A C16A C17A 120.9(3) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C18A C17A C16A 120.4(3) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C17A C18A C19A 120.5(3) . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A H18A 119.8 . . ?
C14A C19A C18A 118.9(3) . . ?
C14A C19A C20A 118.5(3) . . ?
C18A C19A C20A 122.6(3) . . ?
C11A C20A C19A 123.2(3) . . ?
C11A C20A H20A 118.4 . . ?
C19A C20A H20A 118.4 . . ?
C22A C21A C12A 175.6(3) . . ?
C21A C22A C31A 179.2(4) . . ?
C36A C31A C32A 118.0(3) . . ?
C36A C31A C22A 121.3(3) . . ?
C32A C31A C22A 120.8(3) . . ?
C33A C32A C31A 120.4(3) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 122.1(3) . . ?
C32A C33A H33A 118.9 . . ?
C34A C33A H33A 118.9 . . ?
C35A C34A C33A 116.8(3) . . ?
C35A C34A C37A 123.1(3) . . ?
C33A C34A C37A 120.1(3) . . ?
C34A C35A C36A 121.7(3) . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A H35A 119.1 . . ?
C31A C36A C35A 120.9(3) . . ?
C31A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
C39A C37A C40A 109.0(3) . . ?
C39A C37A C38A 108.4(3) . . ?
C40A C37A C38A 109.1(3) . . ?
C39A C37A C34A 108.4(3) . . ?
C40A C37A C34A 109.6(3) . . ?
C38A C37A C34A 112.3(3) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 126.6(6) . . ?
C43 C42 H42A 105.7 . . ?
C41 C42 H42A 105.7 . . ?
C43 C42 H42B 105.7 . . ?
C41 C42 H42B 105.7 . . ?
H42A C42 H42B 106.1 . . ?
C42 C43 C43 129.9(7) . 2_575 ?
C42 C43 H43A 104.8 . . ?
C43 C43 H43A 104.8 2_575 . ?
C42 C43 H43B 104.8 . . ?
C43 C43 H43B 104.8 2_575 . ?
H43A C43 H43B 105.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B1 C1 C2 -86.9(5) . . . . ?
C11 B1 C1 C2 96.0(4) . . . . ?
O1 B1 C1 C6 91.1(5) . . . . ?
C11 B1 C1 C6 -85.9(5) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
B1 C1 C2 C3 179.4(3) . . . . ?
C6 C1 C2 C7 -177.5(3) . . . . ?
B1 C1 C2 C7 0.5(5) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C7 C2 C3 C4 177.6(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C8 -179.5(3) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C8 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C5 C6 C9 -179.0(3) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
B1 C1 C6 C5 -178.9(3) . . . . ?
C2 C1 C6 C9 178.3(3) . . . . ?
B1 C1 C6 C9 0.3(5) . . . . ?
O1 B1 C11 C20 -163.7(4) . . . . ?
C1 B1 C11 C20 13.2(6) . . . . ?
O1 B1 C11 C12 12.0(6) . . . . ?
C1 B1 C11 C12 -171.1(3) . . . . ?
C20 C11 C12 C13 3.4(5) . . . . ?
B1 C11 C12 C13 -172.4(3) . . . . ?
C20 C11 C12 C21 -175.7(3) . . . . ?
B1 C11 C12 C21 8.5(5) . . . . ?
C21 C12 C13 C14 177.7(3) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C13 C14 C15 179.8(3) . . . . ?
C12 C13 C14 C19 -1.4(5) . . . . ?
C13 C14 C15 C16 176.7(3) . . . . ?
C19 C14 C15 C16 -2.1(5) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C20 -179.9(3) . . . . ?
C17 C18 C19 C14 -1.2(5) . . . . ?
C13 C14 C19 C20 2.3(5) . . . . ?
C15 C14 C19 C20 -178.9(3) . . . . ?
C13 C14 C19 C18 -176.5(3) . . . . ?
C15 C14 C19 C18 2.3(5) . . . . ?
C12 C11 C20 C19 -2.5(5) . . . . ?
B1 C11 C20 C19 173.5(3) . . . . ?
C18 C19 C20 C11 178.5(3) . . . . ?
C14 C19 C20 C11 -0.3(5) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
C22 C31 C32 C33 177.5(4) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C32 C33 C34 C37 -179.0(3) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C37 C34 C35 C36 178.7(4) . . . . ?
C34 C35 C36 C31 0.2(6) . . . . ?
C32 C31 C36 C35 -0.9(6) . . . . ?
C22 C31 C36 C35 -177.6(4) . . . . ?
C35 C34 C37 C39 130.3(4) . . . . ?
C33 C34 C37 C39 -51.6(4) . . . . ?
C35 C34 C37 C38 10.4(5) . . . . ?
C33 C34 C37 C38 -171.6(3) . . . . ?
C35 C34 C37 C40 -109.8(4) . . . . ?
C33 C34 C37 C40 68.2(4) . . . . ?
O1A B1A C1A C6A 94.4(4) . . . . ?
C11A B1A C1A C6A -84.6(4) . . . . ?
O1A B1A C1A C2A -80.7(4) . . . . ?
C11A B1A C1A C2A 100.4(4) . . . . ?
C6A C1A C2A C3A -2.4(5) . . . . ?
B1A C1A C2A C3A 172.8(3) . . . . ?
C6A C1A C2A C7A 178.9(4) . . . . ?
B1A C1A C2A C7A -5.9(5) . . . . ?
C1A C2A C3A C4A 0.2(5) . . . . ?
C7A C2A C3A C4A 178.9(4) . . . . ?
C2A C3A C4A C5A 1.5(5) . . . . ?
C2A C3A C4A C8A -178.5(3) . . . . ?
C3A C4A C5A C6A -1.0(5) . . . . ?
C8A C4A C5A C6A 179.0(3) . . . . ?
C4A C5A C6A C1A -1.2(5) . . . . ?
C4A C5A C6A C9A 179.5(3) . . . . ?
C2A C1A C6A C5A 2.9(5) . . . . ?
B1A C1A C6A C5A -172.2(3) . . . . ?
C2A C1A C6A C9A -177.8(3) . . . . ?
B1A C1A C6A C9A 7.1(5) . . . . ?
O1A B1A C11A C20A 175.4(3) . . . . ?
C1A B1A C11A C20A -5.7(5) . . . . ?
O1A B1A C11A C12A -5.7(5) . . . . ?
C1A B1A C11A C12A 173.2(3) . . . . ?
C20A C11A C12A C13A 2.9(5) . . . . ?
B1A C11A C12A C13A -176.0(3) . . . . ?
C20A C11A C12A C21A -176.3(3) . . . . ?
B1A C11A C12A C21A 4.9(5) . . . . ?
C11A C12A C13A C14A -3.3(5) . . . . ?
C21A C12A C13A C14A 175.9(3) . . . . ?
C12A C13A C14A C19A 0.6(5) . . . . ?
C12A C13A C14A C15A -176.7(3) . . . . ?
C19A C14A C15A C16A -1.5(5) . . . . ?
C13A C14A C15A C16A 175.9(3) . . . . ?
C14A C15A C16A C17A 0.0(6) . . . . ?
C15A C16A C17A C18A 1.6(6) . . . . ?
C16A C17A C18A C19A -1.7(6) . . . . ?
C13A C14A C19A C18A -176.1(3) . . . . ?
C15A C14A C19A C18A 1.3(5) . . . . ?
C13A C14A C19A C20A 2.3(5) . . . . ?
C15A C14A C19A C20A 179.7(3) . . . . ?
C17A C18A C19A C14A 0.3(5) . . . . ?
C17A C18A C19A C20A -178.1(3) . . . . ?
C12A C11A C20A C19A 0.1(5) . . . . ?
B1A C11A C20A C19A 179.1(3) . . . . ?
C14A C19A C20A C11A -2.7(5) . . . . ?
C18A C19A C20A C11A 175.7(3) . . . . ?
C36A C31A C32A C33A 0.7(6) . . . . ?
C22A C31A C32A C33A -179.9(3) . . . . ?
C31A C32A C33A C34A 0.4(6) . . . . ?
C32A C33A C34A C35A -1.2(6) . . . . ?
C32A C33A C34A C37A -179.2(3) . . . . ?
C33A C34A C35A C36A 0.9(5) . . . . ?
C37A C34A C35A C36A 178.8(3) . . . . ?
C32A C31A C36A C35A -1.0(5) . . . . ?
C22A C31A C36A C35A 179.6(3) . . . . ?
C34A C35A C36A C31A 0.2(6) . . . . ?
C35A C34A C37A C39A -116.6(4) . . . . ?
C33A C34A C37A C39A 61.3(4) . . . . ?
C35A C34A C37A C40A 124.5(4) . . . . ?
C33A C34A C37A C40A -57.6(4) . . . . ?
C35A C34A C37A C38A 3.1(5) . . . . ?
C33A C34A C37A C38A -179.0(3) . . . . ?
C41 C42 C43 C43 -178.8(10) . . . 2_575 ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.048


####################################################################### 
# 
# 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_wa3032
_database_code_depnum_ccdc_archive 'CCDC 2058870'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;


# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 1.033 0.250 281 40 ' '
2 0.500 0.533 0.250 281 40 ' '
3 -0.000 -0.033 0.750 281 40 ' '
4 0.500 0.467 0.750 281 40 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H30 B F3 O2'
_chemical_formula_sum            'C31 H30 B F3 O2'
_chemical_formula_weight         502.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   35.674(2)
_cell_length_b                   10.7160(5)
_cell_length_c                   29.670(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.307(5)
_cell_angle_gamma                90
_cell_volume                     11223.3(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11028
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22811
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         25.692
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             10274
_reflns_number_gt                4978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0821P)²+4.3338P] 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         10274
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.44539(11) 0.4849(4) 0.54922(14) 0.0293(10) Uani 1 1 d . . . . .
O1 O 0.43686(6) 0.5606(2) 0.58403(8) 0.0335(6) Uani 1 1 d . . . . .
O2 O 0.47751(6) 0.4136(2) 0.55679(7) 0.0321(6) Uani 1 1 d . . . . .
F1 F 0.36420(7) 0.5205(3) 0.34551(8) 0.0890(10) Uani 1 1 d . . . . .
F2 F 0.34063(8) 0.3501(2) 0.36290(8) 0.0751(9) Uani 1 1 d . . . . .
F3 F 0.31497(7) 0.5188(3) 0.37727(8) 0.0756(9) Uani 1 1 d . . . . .
C8 C 0.42009(9) 0.4812(3) 0.50446(11) 0.0278(8) Uani 1 1 d . . . . .
C7 C 0.42968(9) 0.4019(3) 0.47047(11) 0.0289(8) Uani 1 1 d . . . . .
C6 C 0.40566(9) 0.3970(3) 0.42869(11) 0.0323(9) Uani 1 1 d . . . . .
H6 H 0.411605 0.345216 0.404717 0.039 Uiso 1 1 calc R U . . .
C5 C 0.37293(9) 0.4695(3) 0.42301(11) 0.0289(8) Uani 1 1 d . . . . .
C4 C 0.36340(10) 0.5491(3) 0.45650(11) 0.0318(9) Uani 1 1 d . . . . .
H4 H 0.340879 0.597460 0.451276 0.038 Uiso 1 1 calc R U . . .
C3 C 0.38762(9) 0.5570(3) 0.49836(11) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.38141(9) 0.6340(3) 0.53653(11) 0.0296(8) Uani 1 1 d . . . . .
H2 H 0.359887 0.687140 0.533306 0.036 Uiso 1 1 calc R U . . .
C1 C 0.40470(9) 0.6338(3) 0.57644(11) 0.0302(9) Uani 1 1 d . . . . .
C9 C 0.46422(10) 0.3310(3) 0.48169(12) 0.0345(9) Uani 1 1 d . . . . .
H9 H 0.471760 0.277467 0.459103 0.041 Uiso 1 1 calc R U . . .
C10 C 0.48623(9) 0.3369(3) 0.52239(12) 0.0316(9) Uani 1 1 d . . . . .
C11 C 0.34817(11) 0.4652(4) 0.37768(13) 0.0389(10) Uani 1 1 d . . . . .
C21 C 0.39707(9) 0.6997(3) 0.61757(11) 0.0286(8) Uani 1 1 d . . . . .
C22 C 0.40726(9) 0.6463(4) 0.66030(11) 0.0332(9) Uani 1 1 d . . . . .
H22 H 0.421073 0.570187 0.662983 0.040 Uiso 1 1 calc R U . . .
C23 C 0.39746(10) 0.7029(4) 0.69924(12) 0.0354(9) Uani 1 1 d . . . . .
H23 H 0.404431 0.663798 0.727967 0.042 Uiso 1 1 calc R U . . .
C24 C 0.37776(9) 0.8150(4) 0.69708(12) 0.0330(9) Uani 1 1 d . . . . .
C25 C 0.36832(9) 0.8683(4) 0.65400(12) 0.0364(9) Uani 1 1 d . . . . .
H25 H 0.355044 0.945374 0.651314 0.044 Uiso 1 1 calc R U . . .
C26 C 0.37766(9) 0.8125(3) 0.61516(12) 0.0345(9) Uani 1 1 d . . . . .
H26 H 0.370733 0.851776 0.586452 0.041 Uiso 1 1 calc R U . . .
C27 C 0.36595(10) 0.8774(4) 0.73942(13) 0.0427(10) Uani 1 1 d . . . . .
C28 C 0.37917(12) 1.0135(4) 0.74175(14) 0.0514(11) Uani 1 1 d . . . . .
H28A H 0.368296 1.056995 0.713856 0.077 Uiso 1 1 calc R U . . .
H28B H 0.370807 1.054249 0.768138 0.077 Uiso 1 1 calc R U . . .
H28C H 0.406880 1.016253 0.744755 0.077 Uiso 1 1 calc R U . . .
C29 C 0.38343(15) 0.8137(5) 0.78322(14) 0.0736(15) Uani 1 1 d . . . . .
H29A H 0.375427 0.726163 0.782680 0.110 Uiso 1 1 calc R U . . .
H29B H 0.411108 0.817926 0.785927 0.110 Uiso 1 1 calc R U . . .
H29C H 0.375035 0.855922 0.809309 0.110 Uiso 1 1 calc R U . . .
C30 C 0.32252(11) 0.8748(5) 0.73544(17) 0.0772(17) Uani 1 1 d . . . . .
H30A H 0.311487 0.916060 0.707122 0.116 Uiso 1 1 calc R U . . .
H30B H 0.313795 0.788068 0.735177 0.116 Uiso 1 1 calc R U . . .
H30C H 0.314586 0.918659 0.761463 0.116 Uiso 1 1 calc R U . . .
C31 C 0.52149(9) 0.2657(3) 0.53606(12) 0.0306(9) Uani 1 1 d . . . . .
C32 C 0.54631(10) 0.2987(4) 0.57450(12) 0.0370(9) Uani 1 1 d . . . . .
H32 H 0.540360 0.367433 0.592424 0.044 Uiso 1 1 calc R U . . .
C33 C 0.57985(9) 0.2329(3) 0.58734(12) 0.0332(9) Uani 1 1 d . . . . .
H33 H 0.596243 0.257505 0.613974 0.040 Uiso 1 1 calc R U . . .
C34 C 0.58981(9) 0.1329(3) 0.56226(12) 0.0322(9) Uani 1 1 d . . . . .
C35 C 0.56444(11) 0.1011(4) 0.52421(14) 0.0539(12) Uani 1 1 d . . . . .
H35 H 0.570232 0.032212 0.506274 0.065 Uiso 1 1 calc R U . . .
C36 C 0.53122(11) 0.1649(4) 0.51127(13) 0.0512(12) Uani 1 1 d . . . . .
H36 H 0.514713 0.139219 0.484876 0.061 Uiso 1 1 calc R U . . .
C37 C 0.62619(9) 0.0573(4) 0.57532(13) 0.0355(9) Uani 1 1 d . . . . .
C38 C 0.61638(11) -0.0789(4) 0.58163(14) 0.0484(11) Uani 1 1 d . . . . .
H38A H 0.601302 -0.110299 0.553694 0.073 Uiso 1 1 calc R U . . .
H38B H 0.639749 -0.127776 0.588249 0.073 Uiso 1 1 calc R U . . .
H38C H 0.601746 -0.086620 0.607024 0.073 Uiso 1 1 calc R U . . .
C39 C 0.65049(10) 0.0679(4) 0.53624(14) 0.0465(11) Uani 1 1 d . . . . .
H39A H 0.656924 0.155580 0.531984 0.070 Uiso 1 1 calc R U . . .
H39B H 0.673796 0.019264 0.543990 0.070 Uiso 1 1 calc R U . . .
H39C H 0.636114 0.035447 0.508028 0.070 Uiso 1 1 calc R U . . .
C40 C 0.64964(11) 0.1043(4) 0.61916(14) 0.0528(12) Uani 1 1 d . . . . .
H40A H 0.656174 0.192204 0.615548 0.079 Uiso 1 1 calc R U . . .
H40B H 0.634898 0.095994 0.644426 0.079 Uiso 1 1 calc R U . . .
H40C H 0.672901 0.054838 0.625651 0.079 Uiso 1 1 calc R U . . .
B1A B 0.68453(10) 0.6888(4) 0.48908(14) 0.0288(10) Uani 1 1 d . . . . .
O1A O 0.65290(6) 0.7496(2) 0.46792(7) 0.0329(6) Uani 1 1 d . . . . .
O2A O 0.70082(6) 0.7289(2) 0.53186(7) 0.0311(6) Uani 1 1 d . . . . .
F1A F 0.75047(9) 0.2849(3) 0.36381(9) 0.0917(10) Uani 1 1 d . . . . .
F2A F 0.71781(7) 0.1694(2) 0.40102(10) 0.0744(9) Uani 1 1 d . . . . .
F3A F 0.77413(6) 0.2139(2) 0.42835(8) 0.0565(7) Uani 1 1 d . . . . .
C8A C 0.70038(9) 0.5792(3) 0.46667(11) 0.0267(8) Uani 1 1 d . . . . .
C7A C 0.73247(9) 0.5190(3) 0.48975(12) 0.0300(9) Uani 1 1 d . . . . .
C6A C 0.74649(9) 0.4146(3) 0.46943(12) 0.0316(9) Uani 1 1 d . . . . .
H6A H 0.768205 0.372029 0.484205 0.038 Uiso 1 1 calc R U . . .
C5A C 0.72834(9) 0.3736(3) 0.42726(12) 0.0314(9) Uani 1 1 d . . . . .
C4A C 0.69668(9) 0.4345(3) 0.40451(12) 0.0305(9) Uani 1 1 d . . . . .
H4A H 0.684898 0.405230 0.375681 0.037 Uiso 1 1 calc R U . . .
C3A C 0.68248(9) 0.5383(3) 0.42433(12) 0.0290(8) Uani 1 1 d . . . . .
C2A C 0.64958(9) 0.6093(3) 0.40470(12) 0.0311(9) Uani 1 1 d . . . . .
H2A H 0.636880 0.584841 0.375683 0.037 Uiso 1 1 calc R U . . .
C1A C 0.63606(9) 0.7075(3) 0.42519(11) 0.0297(8) Uani 1 1 d . . . . .
C9A C 0.74840(10) 0.5712(3) 0.53335(12) 0.0326(9) Uani 1 1 d . . . . .
H9A H 0.770987 0.535236 0.548886 0.039 Uiso 1 1 calc R U . . .
C10A C 0.73294(9) 0.6677(3) 0.55304(11) 0.0302(8) Uani 1 1 d . . . . .
C11A C 0.74256(11) 0.2624(4) 0.40529(13) 0.0397(10) Uani 1 1 d . . . . .
C21A C 0.60328(9) 0.7827(3) 0.40606(12) 0.0310(9) Uani 1 1 d . . . . .
C22A C 0.58403(10) 0.8550(4) 0.43344(12) 0.0432(11) Uani 1 1 d . . . . .
H22A H 0.592271 0.856891 0.465346 0.052 Uiso 1 1 calc R U . . .
C23A C 0.55268(10) 0.9256(4) 0.41522(13) 0.0481(11) Uani 1 1 d . . . . .
H23A H 0.540015 0.974736 0.435001 0.058 Uiso 1 1 calc R U . . .
C24A C 0.53947(9) 0.9258(4) 0.36877(12) 0.0317(9) Uani 1 1 d . . . . .
C25A C 0.55886(10) 0.8512(4) 0.34218(13) 0.0464(11) Uani 1 1 d . . . . .
H25A H 0.550423 0.847851 0.310336 0.056 Uiso 1 1 calc R U . . .
C26A C 0.58993(11) 0.7814(4) 0.35976(12) 0.0451(11) Uani 1 1 d . . . . .
H26A H 0.602391 0.731630 0.339956 0.054 Uiso 1 1 calc R U . . .
C27A C 0.50573(10) 1.0044(4) 0.34750(12) 0.0393(10) Uani 1 1 d . . . . .
C28A C 0.51866(11) 1.0934(4) 0.31227(14) 0.0499(11) Uani 1 1 d . . . . .
H28D H 0.538378 1.149073 0.327370 0.075 Uiso 1 1 calc R U . . .
H28E H 0.528810 1.044909 0.288772 0.075 Uiso 1 1 calc R U . . .
H28F H 0.497036 1.143113 0.298159 0.075 Uiso 1 1 calc R U . . .
C29A C 0.47514(11) 0.9187(4) 0.32356(17) 0.0682(15) Uani 1 1 d . . . . .
H29D H 0.485675 0.868323 0.300839 0.102 Uiso 1 1 calc R U . . .
H29E H 0.466003 0.863603 0.345987 0.102 Uiso 1 1 calc R U . . .
H29F H 0.454046 0.968986 0.308438 0.102 Uiso 1 1 calc R U . . .
C30A C 0.48922(12) 1.0824(5) 0.38273(14) 0.0704(16) Uani 1 1 d . . . . .
H30D H 0.508854 1.137764 0.398227 0.106 Uiso 1 1 calc R U . . .
H30E H 0.468115 1.132553 0.367559 0.106 Uiso 1 1 calc R U . . .
H30F H 0.480071 1.027169 0.405108 0.106 Uiso 1 1 calc R U . . .
C31A C 0.74791(9) 0.7214(3) 0.59783(11) 0.0288(8) Uani 1 1 d . . . . .
C32A C 0.73395(9) 0.8310(4) 0.61325(12) 0.0340(9) Uani 1 1 d . . . . .
H32A H 0.713688 0.872222 0.594812 0.041 Uiso 1 1 calc R U . . .
C33A C 0.74871(9) 0.8830(4) 0.65507(12) 0.0354(9) Uani 1 1 d . . . . .
H33A H 0.738279 0.958638 0.664398 0.043 Uiso 1 1 calc R U . . .
C34A C 0.77806(10) 0.8273(3) 0.68328(12) 0.0338(9) Uani 1 1 d . . . . .
C35A C 0.79112(12) 0.7154(4) 0.66764(14) 0.0541(12) Uani 1 1 d . . . . .
H35A H 0.810920 0.672917 0.686415 0.065 Uiso 1 1 calc R U . . .
C36A C 0.77690(12) 0.6631(4) 0.62651(14) 0.0544(12) Uani 1 1 d . . . . .
H36A H 0.786961 0.586383 0.617568 0.065 Uiso 1 1 calc R U . . .
C37A C 0.79598(10) 0.8813(4) 0.72937(12) 0.0342(9) Uani 1 1 d . . . . .
C38A C 0.79065(12) 0.7889(4) 0.76771(13) 0.0533(12) Uani 1 1 d . . . . .
H38D H 0.801811 0.708230 0.761589 0.080 Uiso 1 1 calc R U . . .
H38E H 0.803182 0.821626 0.796888 0.080 Uiso 1 1 calc R U . . .
H38F H 0.763548 0.778173 0.769042 0.080 Uiso 1 1 calc R U . . .
C39A C 0.77848(12) 1.0049(4) 0.73974(14) 0.0525(12) Uani 1 1 d . . . . .
H39D H 0.751292 0.993628 0.740304 0.079 Uiso 1 1 calc R U . . .
H39E H 0.790559 1.035359 0.769476 0.079 Uiso 1 1 calc R U . . .
H39F H 0.782270 1.065786 0.716159 0.079 Uiso 1 1 calc R U . . .
C40A C 0.83847(10) 0.9014(5) 0.72868(14) 0.0557(13) Uani 1 1 d . . . . .
H40D H 0.850228 0.822179 0.721996 0.084 Uiso 1 1 calc R U . . .
H40E H 0.842025 0.962700 0.705138 0.084 Uiso 1 1 calc R U . . .
H40F H 0.850314 0.932274 0.758455 0.084 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 O2 1.368(4) . ?
B1 O1 1.381(5) . ?
B1 C8 1.495(5) . ?
O1 C1 1.381(4) . ?
O2 C10 1.381(4) . ?
F1 C11 1.322(4) . ?
F2 C11 1.324(4) . ?
F3 C11 1.315(4) . ?
C8 C7 1.399(5) . ?
C8 C3 1.405(4) . ?
C7 C6 1.402(4) . ?
C7 C9 1.445(5) . ?
C6 C5 1.392(5) . ?
C6 H6 0.9500 . ?
C5 C4 1.388(5) . ?
C5 C11 1.500(5) . ?
C4 C3 1.409(4) . ?
C4 H4 0.9500 . ?
C3 C2 1.444(5) . ?
C2 C1 1.345(4) . ?
C2 H2 0.9500 . ?
C1 C21 1.469(5) . ?
C9 C10 1.344(5) . ?
C9 H9 0.9500 . ?
C10 C31 1.477(5) . ?
C21 C26 1.390(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(5) . ?
C24 C27 1.535(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.520(6) . ?
C27 C28 1.531(5) . ?
C27 C30 1.537(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.379(5) . ?
C31 C32 1.385(5) . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 C37 1.532(5) . ?
C35 C36 1.374(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.520(5) . ?
C37 C40 1.527(5) . ?
C37 C39 1.549(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
B1A O1A 1.374(4) . ?
B1A O2A 1.386(4) . ?
B1A C8A 1.500(5) . ?
O1A C1A 1.397(4) . ?
O2A C10A 1.389(4) . ?
F1A C11A 1.324(4) . ?
F2A C11A 1.325(4) . ?
F3A C11A 1.336(4) . ?
C8A C3A 1.395(5) . ?
C8A C7A 1.403(4) . ?
C7A C6A 1.397(5) . ?
C7A C9A 1.448(5) . ?
C6A C5A 1.394(5) . ?
C6A H6A 0.9500 . ?
C5A C4A 1.391(5) . ?
C5A C11A 1.483(5) . ?
C4A C3A 1.388(5) . ?
C4A H4A 0.9500 . ?
C3A C2A 1.448(5) . ?
C2A C1A 1.340(5) . ?
C2A H2A 0.9500 . ?
C1A C21A 1.466(5) . ?
C9A C10A 1.345(5) . ?
C9A H9A 0.9500 . ?
C10A C31A 1.476(5) . ?
C21A C22A 1.376(5) . ?
C21A C26A 1.387(5) . ?
C22A C23A 1.393(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.391(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.377(5) . ?
C24A C27A 1.529(5) . ?
C25A C26A 1.376(5) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C29A 1.522(5) . ?
C27A C30A 1.522(5) . ?
C27A C28A 1.534(5) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C32A 1.379(5) . ?
C31A C36A 1.389(5) . ?
C32A C33A 1.392(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.378(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.391(5) . ?
C34A C37A 1.536(5) . ?
C35A C36A 1.372(5) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C39A 1.515(5) . ?
C37A C40A 1.534(5) . ?
C37A C38A 1.540(5) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 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
O2 B1 O1 118.4(3) . . ?
O2 B1 C8 121.0(3) . . ?
O1 B1 C8 120.7(3) . . ?
B1 O1 C1 118.6(3) . . ?
B1 O2 C10 118.9(3) . . ?
C7 C8 C3 122.8(3) . . ?
C7 C8 B1 118.5(3) . . ?
C3 C8 B1 118.7(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C9 116.3(3) . . ?
C6 C7 C9 125.2(3) . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 C11 119.2(3) . . ?
C6 C5 C11 117.8(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C8 C3 C4 117.9(3) . . ?
C8 C3 C2 116.5(3) . . ?
C4 C3 C2 125.6(3) . . ?
C1 C2 C3 123.0(3) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C1 O1 122.5(3) . . ?
C2 C1 C21 124.5(3) . . ?
O1 C1 C21 112.8(3) . . ?
C10 C9 C7 123.4(3) . . ?
C10 C9 H9 118.3 . . ?
C7 C9 H9 118.3 . . ?
C9 C10 O2 121.8(3) . . ?
C9 C10 C31 125.9(3) . . ?
O2 C10 C31 112.2(3) . . ?
F3 C11 F1 106.3(3) . . ?
F3 C11 F2 105.4(3) . . ?
F1 C11 F2 105.5(3) . . ?
F3 C11 C5 114.1(3) . . ?
F1 C11 C5 111.9(3) . . ?
F2 C11 C5 113.0(3) . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 C1 121.7(3) . . ?
C22 C21 C1 120.3(3) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 116.7(3) . . ?
C23 C24 C27 122.4(3) . . ?
C25 C24 C27 120.9(3) . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C29 C27 C28 107.7(3) . . ?
C29 C27 C24 112.1(3) . . ?
C28 C27 C24 109.4(3) . . ?
C29 C27 C30 110.0(4) . . ?
C28 C27 C30 108.7(4) . . ?
C24 C27 C30 108.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.3(3) . . ?
C36 C31 C10 121.9(3) . . ?
C32 C31 C10 120.8(3) . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 116.3(3) . . ?
C33 C34 C37 123.3(3) . . ?
C35 C34 C37 120.4(3) . . ?
C36 C35 C34 122.8(4) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 C40 108.6(3) . . ?
C38 C37 C34 109.7(3) . . ?
C40 C37 C34 112.4(3) . . ?
C38 C37 C39 109.0(3) . . ?
C40 C37 C39 108.5(3) . . ?
C34 C37 C39 108.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1A B1A O2A 118.6(3) . . ?
O1A B1A C8A 120.4(3) . . ?
O2A B1A C8A 120.9(3) . . ?
B1A O1A C1A 118.6(3) . . ?
B1A O2A C10A 118.5(3) . . ?
C3A C8A C7A 122.0(3) . . ?
C3A C8A B1A 119.5(3) . . ?
C7A C8A B1A 118.5(3) . . ?
C6A C7A C8A 118.4(3) . . ?
C6A C7A C9A 125.2(3) . . ?
C8A C7A C9A 116.5(3) . . ?
C5A C6A C7A 119.4(3) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A H6A 120.3 . . ?
C4A C5A C6A 121.8(3) . . ?
C4A C5A C11A 118.0(3) . . ?
C6A C5A C11A 120.3(3) . . ?
C3A C4A C5A 119.4(3) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C4A C3A C8A 119.1(3) . . ?
C4A C3A C2A 125.1(3) . . ?
C8A C3A C2A 115.8(3) . . ?
C1A C2A C3A 123.7(3) . . ?
C1A C2A H2A 118.2 . . ?
C3A C2A H2A 118.2 . . ?
C2A C1A O1A 122.0(3) . . ?
C2A C1A C21A 125.2(3) . . ?
O1A C1A C21A 112.9(3) . . ?
C10A C9A C7A 123.5(3) . . ?
C10A C9A H9A 118.2 . . ?
C7A C9A H9A 118.2 . . ?
C9A C10A O2A 122.0(3) . . ?
C9A C10A C31A 125.0(3) . . ?
O2A C10A C31A 113.0(3) . . ?
F1A C11A F2A 106.1(3) . . ?
F1A C11A F3A 105.7(3) . . ?
F2A C11A F3A 105.0(3) . . ?
F1A C11A C5A 113.2(3) . . ?
F2A C11A C5A 112.4(3) . . ?
F3A C11A C5A 113.8(3) . . ?
C22A C21A C26A 117.5(3) . . ?
C22A C21A C1A 121.3(3) . . ?
C26A C21A C1A 121.2(3) . . ?
C21A C22A C23A 121.2(3) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C24A C23A C22A 121.6(4) . . ?
C24A C23A H23A 119.2 . . ?
C22A C23A H23A 119.2 . . ?
C25A C24A C23A 116.1(3) . . ?
C25A C24A C27A 120.9(3) . . ?
C23A C24A C27A 122.9(3) . . ?
C26A C25A C24A 122.8(4) . . ?
C26A C25A H25A 118.6 . . ?
C24A C25A H25A 118.6 . . ?
C25A C26A C21A 120.8(4) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C29A C27A C30A 109.2(3) . . ?
C29A C27A C24A 109.2(3) . . ?
C30A C27A C24A 112.3(3) . . ?
C29A C27A C28A 108.8(3) . . ?
C30A C27A C28A 108.1(4) . . ?
C24A C27A C28A 109.1(3) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32A C31A C36A 116.9(3) . . ?
C32A C31A C10A 122.0(3) . . ?
C36A C31A C10A 121.1(3) . . ?
C31A C32A C33A 121.9(3) . . ?
C31A C32A H32A 119.1 . . ?
C33A C32A H32A 119.1 . . ?
C34A C33A C32A 121.7(4) . . ?
C34A C33A H33A 119.2 . . ?
C32A C33A H33A 119.2 . . ?
C33A C34A C35A 115.6(3) . . ?
C33A C34A C37A 124.0(3) . . ?
C35A C34A C37A 120.3(3) . . ?
C36A C35A C34A 123.4(4) . . ?
C36A C35A H35A 118.3 . . ?
C34A C35A H35A 118.3 . . ?
C35A C36A C31A 120.5(4) . . ?
C35A C36A H36A 119.7 . . ?
C31A C36A H36A 119.7 . . ?
C39A C37A C40A 108.5(3) . . ?
C39A C37A C34A 112.3(3) . . ?
C40A C37A C34A 109.0(3) . . ?
C39A C37A C38A 108.3(3) . . ?
C40A C37A C38A 109.1(3) . . ?
C34A C37A C38A 109.6(3) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 B1 O1 C1 179.3(3) . . . . ?
C8 B1 O1 C1 -0.7(5) . . . . ?
O1 B1 O2 C10 179.5(3) . . . . ?
C8 B1 O2 C10 -0.5(5) . . . . ?
O2 B1 C8 C7 0.8(5) . . . . ?
O1 B1 C8 C7 -179.2(3) . . . . ?
O2 B1 C8 C3 -179.5(3) . . . . ?
O1 B1 C8 C3 0.5(5) . . . . ?
C3 C8 C7 C6 -0.6(5) . . . . ?
B1 C8 C7 C6 179.1(3) . . . . ?
C3 C8 C7 C9 179.2(3) . . . . ?
B1 C8 C7 C9 -1.1(5) . . . . ?
C8 C7 C6 C5 -1.1(5) . . . . ?
C9 C7 C6 C5 179.1(3) . . . . ?
C7 C6 C5 C4 1.6(5) . . . . ?
C7 C6 C5 C11 178.6(3) . . . . ?
C6 C5 C4 C3 -0.4(5) . . . . ?
C11 C5 C4 C3 -177.2(3) . . . . ?
C7 C8 C3 C4 1.8(5) . . . . ?
B1 C8 C3 C4 -177.8(3) . . . . ?
C7 C8 C3 C2 179.9(3) . . . . ?
B1 C8 C3 C2 0.3(5) . . . . ?
C5 C4 C3 C8 -1.3(5) . . . . ?
C5 C4 C3 C2 -179.3(3) . . . . ?
C8 C3 C2 C1 -0.9(5) . . . . ?
C4 C3 C2 C1 177.0(3) . . . . ?
C3 C2 C1 O1 0.7(6) . . . . ?
C3 C2 C1 C21 -172.7(3) . . . . ?
B1 O1 C1 C2 0.1(5) . . . . ?
B1 O1 C1 C21 174.3(3) . . . . ?
C8 C7 C9 C10 1.2(5) . . . . ?
C6 C7 C9 C10 -179.0(4) . . . . ?
C7 C9 C10 O2 -0.9(6) . . . . ?
C7 C9 C10 C31 179.2(3) . . . . ?
B1 O2 C10 C9 0.5(5) . . . . ?
B1 O2 C10 C31 -179.6(3) . . . . ?
C4 C5 C11 F3 -13.8(5) . . . . ?
C6 C5 C11 F3 169.2(3) . . . . ?
C4 C5 C11 F1 106.9(4) . . . . ?
C6 C5 C11 F1 -70.1(5) . . . . ?
C4 C5 C11 F2 -134.1(4) . . . . ?
C6 C5 C11 F2 48.8(5) . . . . ?
C2 C1 C21 C26 -33.6(5) . . . . ?
O1 C1 C21 C26 152.4(3) . . . . ?
C2 C1 C21 C22 142.5(4) . . . . ?
O1 C1 C21 C22 -31.5(5) . . . . ?
C26 C21 C22 C23 1.5(5) . . . . ?
C1 C21 C22 C23 -174.7(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C24 C27 178.6(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C27 C24 C25 C26 -178.2(3) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C1 C21 C26 C25 175.1(3) . . . . ?
C23 C24 C27 C29 8.9(5) . . . . ?
C25 C24 C27 C29 -172.5(4) . . . . ?
C23 C24 C27 C28 128.3(4) . . . . ?
C25 C24 C27 C28 -53.1(4) . . . . ?
C23 C24 C27 C30 -113.1(4) . . . . ?
C25 C24 C27 C30 65.6(5) . . . . ?
C9 C10 C31 C36 -14.3(6) . . . . ?
O2 C10 C31 C36 165.7(4) . . . . ?
C9 C10 C31 C32 165.3(4) . . . . ?
O2 C10 C31 C32 -14.6(5) . . . . ?
C36 C31 C32 C33 0.4(6) . . . . ?
C10 C31 C32 C33 -179.3(3) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C32 C33 C34 C37 -179.5(3) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C37 C34 C35 C36 179.3(4) . . . . ?
C34 C35 C36 C31 0.1(7) . . . . ?
C32 C31 C36 C35 -0.6(6) . . . . ?
C10 C31 C36 C35 179.0(4) . . . . ?
C33 C34 C37 C38 121.6(4) . . . . ?
C35 C34 C37 C38 -57.0(5) . . . . ?
C33 C34 C37 C40 0.7(5) . . . . ?
C35 C34 C37 C40 -178.0(4) . . . . ?
C33 C34 C37 C39 -119.3(4) . . . . ?
C35 C34 C37 C39 62.1(5) . . . . ?
O2A B1A O1A C1A -178.8(3) . . . . ?
C8A B1A O1A C1A -0.3(5) . . . . ?
O1A B1A O2A C10A -179.6(3) . . . . ?
C8A B1A O2A C10A 1.9(5) . . . . ?
O1A B1A C8A C3A -0.8(5) . . . . ?
O2A B1A C8A C3A 177.6(3) . . . . ?
O1A B1A C8A C7A -179.3(3) . . . . ?
O2A B1A C8A C7A -0.8(5) . . . . ?
C3A C8A C7A C6A -0.4(5) . . . . ?
B1A C8A C7A C6A 178.1(3) . . . . ?
C3A C8A C7A C9A 179.8(3) . . . . ?
B1A C8A C7A C9A -1.8(5) . . . . ?
C8A C7A C6A C5A -0.1(5) . . . . ?
C9A C7A C6A C5A 179.8(3) . . . . ?
C7A C6A C5A C4A 0.6(5) . . . . ?
C7A C6A C5A C11A -179.5(3) . . . . ?
C6A C5A C4A C3A -0.5(5) . . . . ?
C11A C5A C4A C3A 179.5(3) . . . . ?
C5A C4A C3A C8A 0.1(5) . . . . ?
C5A C4A C3A C2A -179.2(3) . . . . ?
C7A C8A C3A C4A 0.4(5) . . . . ?
B1A C8A C3A C4A -178.0(3) . . . . ?
C7A C8A C3A C2A 179.7(3) . . . . ?
B1A C8A C3A C2A 1.3(5) . . . . ?
C4A C3A C2A C1A 178.4(3) . . . . ?
C8A C3A C2A C1A -0.9(5) . . . . ?
C3A C2A C1A O1A -0.2(5) . . . . ?
C3A C2A C1A C21A 178.9(3) . . . . ?
B1A O1A C1A C2A 0.8(5) . . . . ?
B1A O1A C1A C21A -178.4(3) . . . . ?
C6A C7A C9A C10A -176.3(3) . . . . ?
C8A C7A C9A C10A 3.6(5) . . . . ?
C7A C9A C10A O2A -2.6(5) . . . . ?
C7A C9A C10A C31A 178.6(3) . . . . ?
B1A O2A C10A C9A -0.3(5) . . . . ?
B1A O2A C10A C31A 178.7(3) . . . . ?
C4A C5A C11A F1A 56.0(5) . . . . ?
C6A C5A C11A F1A -124.0(4) . . . . ?
C4A C5A C11A F2A -64.2(4) . . . . ?
C6A C5A C11A F2A 115.8(4) . . . . ?
C4A C5A C11A F3A 176.7(3) . . . . ?
C6A C5A C11A F3A -3.3(5) . . . . ?
C2A C1A C21A C22A 159.5(4) . . . . ?
O1A C1A C21A C22A -21.3(5) . . . . ?
C2A C1A C21A C26A -18.9(6) . . . . ?
O1A C1A C21A C26A 160.3(3) . . . . ?
C26A C21A C22A C23A -0.9(6) . . . . ?
C1A C21A C22A C23A -179.4(4) . . . . ?
C21A C22A C23A C24A 0.1(7) . . . . ?
C22A C23A C24A C25A 0.8(6) . . . . ?
C22A C23A C24A C27A -178.5(4) . . . . ?
C23A C24A C25A C26A -1.0(6) . . . . ?
C27A C24A C25A C26A 178.4(4) . . . . ?
C24A C25A C26A C21A 0.2(7) . . . . ?
C22A C21A C26A C25A 0.8(6) . . . . ?
C1A C21A C26A C25A 179.2(4) . . . . ?
C25A C24A C27A C29A 60.3(5) . . . . ?
C23A C24A C27A C29A -120.3(4) . . . . ?
C25A C24A C27A C30A -178.4(4) . . . . ?
C23A C24A C27A C30A 1.0(6) . . . . ?
C25A C24A C27A C28A -58.5(5) . . . . ?
C23A C24A C27A C28A 120.8(4) . . . . ?
C9A C10A C31A C32A 170.7(3) . . . . ?
O2A C10A C31A C32A -8.2(5) . . . . ?
C9A C10A C31A C36A -9.4(6) . . . . ?
O2A C10A C31A C36A 171.7(3) . . . . ?
C36A C31A C32A C33A 1.6(5) . . . . ?
C10A C31A C32A C33A -178.5(3) . . . . ?
C31A C32A C33A C34A -0.1(6) . . . . ?
C32A C33A C34A C35A -1.5(5) . . . . ?
C32A C33A C34A C37A 178.9(3) . . . . ?
C33A C34A C35A C36A 1.5(6) . . . . ?
C37A C34A C35A C36A -178.8(4) . . . . ?
C34A C35A C36A C31A -0.1(7) . . . . ?
C32A C31A C36A C35A -1.5(6) . . . . ?
C10A C31A C36A C35A 178.6(4) . . . . ?
C33A C34A C37A C39A -1.7(5) . . . . ?
C35A C34A C37A C39A 178.7(4) . . . . ?
C33A C34A C37A C40A -121.9(4) . . . . ?
C35A C34A C37A C40A 58.4(5) . . . . ?
C33A C34A C37A C38A 118.7(4) . . . . ?
C35A C34A C37A C38A -61.0(5) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_wa2849
_database_code_depnum_ccdc_archive 'CCDC 2058872'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C31 H28 Br F3'
_chemical_formula_sum            'C31 H28 Br F3'
_chemical_formula_weight         537.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   19.2423(12)
_cell_length_b                   10.9228(5)
_cell_length_c                   26.3907(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5546.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14742
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.518
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20775
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5072
_reflns_number_gt                3483
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_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)+(0.0607P)²+2.7777P] 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         5072
_refine_ls_number_parameters     329
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.060
_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 0.33032(2) 0.53009(5) 0.70653(2) 0.05754(17) Uani 1 1 d . . . . .
F1 F -0.01841(18) 0.4856(5) 0.67125(13) 0.1248(16) Uani 1 1 d . . . . .
F2 F -0.01488(15) 0.6132(3) 0.73033(16) 0.1046(12) Uani 1 1 d . . . . .
F3 F -0.01311(14) 0.4230(3) 0.74675(13) 0.0848(9) Uani 1 1 d . . . . .
C1 C 0.23265(19) 0.5187(4) 0.70710(14) 0.0390(8) Uani 1 1 d . . . . .
C2 C 0.1934(2) 0.6037(4) 0.67973(14) 0.0389(9) Uani 1 1 d . . . . .
C3 C 0.1212(2) 0.5963(4) 0.68275(15) 0.0442(9) Uani 1 1 d . . . . .
H3 H 0.093547 0.654275 0.665084 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0892(2) 0.5056(4) 0.71110(15) 0.0447(10) Uani 1 1 d . . . . .
C5 C 0.1284(2) 0.4197(4) 0.73683(14) 0.0424(9) Uani 1 1 d . . . . .
H5 H 0.106048 0.356761 0.755553 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2014(2) 0.4253(3) 0.73537(14) 0.0385(9) Uani 1 1 d . . . . .
C7 C 0.0120(3) 0.5024(5) 0.7144(2) 0.0696(15) Uani 1 1 d . . . . .
C11 C 0.2245(2) 0.6972(4) 0.64923(15) 0.0450(9) Uani 1 1 d . . . . .
C12 C 0.2479(2) 0.7725(4) 0.62157(14) 0.0471(10) Uani 1 1 d . . . . .
C21 C 0.2763(2) 0.8605(4) 0.58671(14) 0.0457(10) Uani 1 1 d . . . . .
C22 C 0.2357(2) 0.9537(4) 0.56726(15) 0.0474(10) Uani 1 1 d . . . . .
H22 H 0.188737 0.961213 0.577863 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2624(2) 1.0360(4) 0.53261(14) 0.0477(10) Uani 1 1 d . . . . .
H23 H 0.233162 1.098641 0.519615 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3307(2) 1.0296(4) 0.51637(13) 0.0455(9) Uani 1 1 d . . . . .
C25 C 0.3712(3) 0.9364(5) 0.53692(19) 0.0655(13) Uani 1 1 d . . . . .
H25 H 0.418323 0.929389 0.526705 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3451(2) 0.8539(5) 0.57163(19) 0.0640(13) Uani 1 1 d . . . . .
H26 H 0.374457 0.792288 0.585247 0.077 Uiso 1 1 calc R U . . .
C27 C 0.3626(2) 1.1188(4) 0.47830(15) 0.0522(11) Uani 1 1 d . . . . .
C28 C 0.4212(3) 1.1893(6) 0.5043(2) 0.094(2) Uani 1 1 d . . . . .
H28A H 0.402658 1.233345 0.533678 0.141 Uiso 1 1 calc R U . . .
H28B H 0.457179 1.131804 0.515493 0.141 Uiso 1 1 calc R U . . .
H28C H 0.441442 1.247992 0.480379 0.141 Uiso 1 1 calc R U . . .
C29 C 0.3888(4) 1.0493(6) 0.4327(2) 0.101(2) Uani 1 1 d . . . . .
H29A H 0.409199 1.106881 0.408380 0.152 Uiso 1 1 calc R U . . .
H29B H 0.424167 0.990194 0.443389 0.152 Uiso 1 1 calc R U . . .
H29C H 0.350037 1.005876 0.416675 0.152 Uiso 1 1 calc R U . . .
C30 C 0.3098(3) 1.2149(5) 0.46005(17) 0.0682(14) Uani 1 1 d . . . . .
H30A H 0.292205 1.261021 0.489195 0.102 Uiso 1 1 calc R U . . .
H30B H 0.332532 1.271161 0.436327 0.102 Uiso 1 1 calc R U . . .
H30C H 0.271081 1.173755 0.442984 0.102 Uiso 1 1 calc R U . . .
C31 C 0.2411(2) 0.3386(4) 0.76425(14) 0.0426(9) Uani 1 1 d . . . . .
C32 C 0.2729(2) 0.2673(4) 0.78896(14) 0.0426(9) Uani 1 1 d . . . . .
C41 C 0.31442(19) 0.1821(3) 0.81770(14) 0.0374(9) Uani 1 1 d . . . . .
C42 C 0.3858(2) 0.1968(4) 0.82040(15) 0.0472(10) Uani 1 1 d . . . . .
H42 H 0.406957 0.264086 0.803560 0.057 Uiso 1 1 calc R U . . .
C43 C 0.4269(2) 0.1154(4) 0.84717(16) 0.0496(10) Uani 1 1 d . . . . .
H43 H 0.475731 0.128024 0.848533 0.060 Uiso 1 1 calc R U . . .
C44 C 0.3981(2) 0.0156(4) 0.87206(14) 0.0442(10) Uani 1 1 d . . . . .
C45 C 0.3268(2) 0.0024(3) 0.86915(14) 0.0449(10) Uani 1 1 d . . . . .
H45 H 0.305562 -0.064871 0.885908 0.054 Uiso 1 1 calc R U . . .
C46 C 0.2851(2) 0.0836(4) 0.84272(14) 0.0444(9) Uani 1 1 d . . . . .
H46 H 0.236221 0.071613 0.841771 0.053 Uiso 1 1 calc R U . . .
C47 C 0.4428(2) -0.0770(4) 0.90159(16) 0.0556(11) Uani 1 1 d D . . . .
C48 C 0.5194(3) -0.0375(8) 0.9041(3) 0.109(3) Uani 0.920(10) 1 d D . P A 1
H48A H 0.522821 0.042170 0.921025 0.164 Uiso 0.920(10) 1 calc R U P A 1
H48B H 0.546009 -0.098426 0.923303 0.164 Uiso 0.920(10) 1 calc R U P A 1
H48C H 0.538200 -0.031149 0.869735 0.164 Uiso 0.920(10) 1 calc R U P A 1
C49 C 0.4168(3) -0.0869(6) 0.95551(19) 0.075(2) Uani 0.920(10) 1 d D . P A 1
H49A H 0.419709 -0.006665 0.971956 0.113 Uiso 0.920(10) 1 calc R U P A 1
H49B H 0.368376 -0.114747 0.955367 0.113 Uiso 0.920(10) 1 calc R U P A 1
H49C H 0.445455 -0.145880 0.974145 0.113 Uiso 0.920(10) 1 calc R U P A 1
C50 C 0.4388(5) -0.1995(6) 0.8755(2) 0.108(3) Uani 0.920(10) 1 d D . P A 1
H50A H 0.455788 -0.191662 0.840683 0.161 Uiso 0.920(10) 1 calc R U P A 1
H50B H 0.467530 -0.258879 0.893880 0.161 Uiso 0.920(10) 1 calc R U P A 1
H50C H 0.390451 -0.227745 0.875102 0.161 Uiso 0.920(10) 1 calc R U P A 1
C48' C 0.506(2) -0.115(5) 0.8718(18) 0.050(16) Uiso 0.080(10) 1 d D . P A 2
H48D H 0.491650 -0.146883 0.838634 0.075 Uiso 0.080(10) 1 calc R U P A 2
H48E H 0.536767 -0.044642 0.866996 0.075 Uiso 0.080(10) 1 calc R U P A 2
H48F H 0.531053 -0.179530 0.890299 0.075 Uiso 0.080(10) 1 calc R U P A 2
C49' C 0.463(4) -0.028(7) 0.9530(15) 0.10(3) Uiso 0.080(10) 1 d D . P A 2
H49D H 0.421305 -0.003484 0.971654 0.145 Uiso 0.080(10) 1 calc R U P A 2
H49E H 0.487836 -0.091393 0.972058 0.145 Uiso 0.080(10) 1 calc R U P A 2
H49F H 0.493550 0.043494 0.948755 0.145 Uiso 0.080(10) 1 calc R U P A 2
C50' C 0.396(4) -0.188(5) 0.909(3) 0.15(5) Uiso 0.080(10) 1 d D . P A 2
H50D H 0.354494 -0.163996 0.927870 0.220 Uiso 0.080(10) 1 calc R U P A 2
H50E H 0.381682 -0.218981 0.875274 0.220 Uiso 0.080(10) 1 calc R U P A 2
H50F H 0.421034 -0.251859 0.926934 0.220 Uiso 0.080(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.884(4) . ?
F1 C7 1.293(6) . ?
F2 C7 1.381(6) . ?
F3 C7 1.309(6) . ?
C1 C2 1.397(5) . ?
C1 C6 1.400(5) . ?
C2 C3 1.394(5) . ?
C2 C11 1.432(5) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 C7 1.488(6) . ?
C5 C6 1.405(5) . ?
C5 H5 0.9500 . ?
C6 C31 1.435(5) . ?
C11 C12 1.188(5) . ?
C12 C21 1.438(6) . ?
C21 C22 1.381(6) . ?
C21 C26 1.384(6) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(6) . ?
C24 C27 1.528(5) . ?
C25 C26 1.380(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.510(7) . ?
C27 C28 1.528(7) . ?
C27 C30 1.538(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.186(5) . ?
C32 C41 1.442(5) . ?
C41 C46 1.383(5) . ?
C41 C42 1.385(6) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(6) . ?
C44 C47 1.539(6) . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C50 1.507(7) . ?
C47 C48' 1.510(16) . ?
C47 C49' 1.512(16) . ?
C47 C49 1.512(6) . ?
C47 C50' 1.522(16) . ?
C47 C48 1.537(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 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 C1 C6 121.8(4) . . ?
C2 C1 Br1 119.4(3) . . ?
C6 C1 Br1 118.8(3) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C11 119.4(4) . . ?
C1 C2 C11 122.6(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 C7 120.1(4) . . ?
C3 C4 C7 119.5(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C31 122.3(4) . . ?
C5 C6 C31 119.2(4) . . ?
F1 C7 F3 108.3(4) . . ?
F1 C7 F2 102.9(4) . . ?
F3 C7 F2 104.1(5) . . ?
F1 C7 C4 113.8(5) . . ?
F3 C7 C4 114.9(4) . . ?
F2 C7 C4 111.7(4) . . ?
C12 C11 C2 176.0(4) . . ?
C11 C12 C21 178.0(4) . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 C12 121.1(4) . . ?
C26 C21 C12 120.8(4) . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 C27 123.5(4) . . ?
C25 C24 C27 119.9(4) . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C29 C27 C24 109.7(4) . . ?
C29 C27 C28 111.4(5) . . ?
C24 C27 C28 108.8(4) . . ?
C29 C27 C30 108.3(4) . . ?
C24 C27 C30 112.1(4) . . ?
C28 C27 C30 106.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C6 178.6(4) . . ?
C31 C32 C41 177.3(5) . . ?
C46 C41 C42 118.1(4) . . ?
C46 C41 C32 121.8(4) . . ?
C42 C41 C32 120.1(4) . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 121.2(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 116.9(4) . . ?
C45 C44 C47 121.0(4) . . ?
C43 C44 C47 122.2(4) . . ?
C44 C45 C46 122.5(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C41 C46 C45 120.2(4) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48' C47 C49' 111(2) . . ?
C50 C47 C49 110.4(5) . . ?
C48' C47 C50' 109(2) . . ?
C49' C47 C50' 109(2) . . ?
C50 C47 C48 108.5(5) . . ?
C49 C47 C48 107.2(5) . . ?
C50 C47 C44 108.9(4) . . ?
C48' C47 C44 112(2) . . ?
C49' C47 C44 111(3) . . ?
C49 C47 C44 109.8(4) . . ?
C50' C47 C44 105(4) . . ?
C48 C47 C44 111.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.5(6) . . . . ?
Br1 C1 C2 C3 -177.1(3) . . . . ?
C6 C1 C2 C11 -177.8(4) . . . . ?
Br1 C1 C2 C11 2.6(5) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C11 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C7 178.6(4) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C7 C4 C5 C6 -177.6(4) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
Br1 C1 C6 C5 178.1(3) . . . . ?
C2 C1 C6 C31 -179.0(3) . . . . ?
Br1 C1 C6 C31 0.6(5) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 C31 177.1(4) . . . . ?
C5 C4 C7 F1 -118.8(5) . . . . ?
C3 C4 C7 F1 62.2(6) . . . . ?
C5 C4 C7 F3 6.9(7) . . . . ?
C3 C4 C7 F3 -172.1(4) . . . . ?
C5 C4 C7 F2 125.2(4) . . . . ?
C3 C4 C7 F2 -53.8(6) . . . . ?
C26 C21 C22 C23 1.8(6) . . . . ?
C12 C21 C22 C23 -178.1(4) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C22 C23 C24 C27 -179.8(4) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C27 C24 C25 C26 179.6(4) . . . . ?
C24 C25 C26 C21 1.0(8) . . . . ?
C22 C21 C26 C25 -1.9(7) . . . . ?
C12 C21 C26 C25 177.9(4) . . . . ?
C23 C24 C27 C29 -120.9(5) . . . . ?
C25 C24 C27 C29 59.7(6) . . . . ?
C23 C24 C27 C28 117.0(5) . . . . ?
C25 C24 C27 C28 -62.4(6) . . . . ?
C23 C24 C27 C30 -0.6(6) . . . . ?
C25 C24 C27 C30 -180.0(4) . . . . ?
C46 C41 C42 C43 0.2(6) . . . . ?
C32 C41 C42 C43 -179.1(4) . . . . ?
C41 C42 C43 C44 0.4(6) . . . . ?
C42 C43 C44 C45 -0.6(6) . . . . ?
C42 C43 C44 C47 179.3(4) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C47 C44 C45 C46 -179.7(4) . . . . ?
C42 C41 C46 C45 -0.5(6) . . . . ?
C32 C41 C46 C45 178.8(3) . . . . ?
C44 C45 C46 C41 0.3(6) . . . . ?
C45 C44 C47 C50 65.6(6) . . . . ?
C43 C44 C47 C50 -114.3(6) . . . . ?
C45 C44 C47 C48' 134(2) . . . . ?
C43 C44 C47 C48' -46(3) . . . . ?
C45 C44 C47 C49' -101(3) . . . . ?
C43 C44 C47 C49' 79(3) . . . . ?
C45 C44 C47 C49 -55.4(6) . . . . ?
C43 C44 C47 C49 124.7(5) . . . . ?
C45 C44 C47 C50' 17(3) . . . . ?
C43 C44 C47 C50' -163(3) . . . . ?
C45 C44 C47 C48 -174.4(5) . . . . ?
C43 C44 C47 C48 5.7(7) . . . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_wa2919
_database_code_depnum_ccdc_archive 'CCDC 2058869'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C37 H42 B F3 O2'
_chemical_formula_sum            'C37 H42 B F3 O2'
_chemical_formula_weight         586.51

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   32.1592(13)
_cell_length_b                   9.1287(2)
_cell_length_c                   24.8768(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.858(3)
_cell_angle_gamma                90
_cell_volume                     6729.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    40358
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40358
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         26.015
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6547
_reflns_number_gt                5531
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0593P)²+3.6161P] 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         6547
_refine_ls_number_parameters     473
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.110
_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 0.20534(6) 0.6748(2) 0.64184(8) 0.0331(4) Uani 1 1 d . . . . .
O1 O 0.21762(4) 0.71794(13) 0.69787(5) 0.0381(3) Uani 1 1 d . . . . .
O2 O 0.22350(4) 0.55312(13) 0.62873(5) 0.0415(3) Uani 1 1 d . . . . .
F1 F 0.0399(3) 1.1183(13) 0.5005(4) 0.063(2) Uani 0.462(3) 1 d . U P A 1
F2 F 0.0413(4) 0.9946(11) 0.4304(3) 0.082(3) Uani 0.462(3) 1 d . U P A 1
F3 F 0.0849(2) 1.1766(13) 0.4602(8) 0.097(3) Uani 0.462(3) 1 d . U P A 1
F1' F 0.0565(8) 1.1681(19) 0.4969(5) 0.079(4) Uani 0.273(3) 1 d . U P A 2
F2' F 0.0250(4) 0.9773(19) 0.4474(9) 0.080(4) Uani 0.273(3) 1 d . U P A 2
F3' F 0.0760(5) 1.099(3) 0.4306(8) 0.078(4) Uani 0.273(3) 1 d . U P A 2
F1" F 0.0815(5) 1.2036(10) 0.4874(5) 0.058(3) Uani 0.265(3) 1 d . U P A 3
F2" F 0.0289(4) 1.055(2) 0.4813(11) 0.083(4) Uani 0.265(3) 1 d . U P A 3
F3" F 0.0616(6) 1.0358(16) 0.4232(4) 0.058(3) Uani 0.265(3) 1 d . U P A 3
C1 C 0.16841(5) 0.77626(17) 0.59500(6) 0.0320(3) Uani 1 1 d . . . . .
C2 C 0.12262(5) 0.75982(17) 0.58585(7) 0.0337(3) Uani 1 1 d . . . . .
C3 C 0.08978(5) 0.85324(18) 0.54803(7) 0.0370(4) Uani 1 1 d . . . . .
H3 H 0.059035 0.842148 0.542594 0.044 Uiso 1 1 calc R U . . .
C4 C 0.10239(5) 0.96222(18) 0.51851(7) 0.0373(4) Uani 1 1 d . . . . .
C5 C 0.14686(6) 0.97982(17) 0.52611(7) 0.0362(3) Uani 1 1 d . . . . .
H5 H 0.155048 1.054685 0.505550 0.043 Uiso 1 1 calc R U . . .
C6 C 0.18011(5) 0.88704(17) 0.56427(6) 0.0322(3) Uani 1 1 d . . . . .
C7 C 0.06705(6) 1.0596(2) 0.47659(8) 0.0486(4) Uani 1 1 d . . . . .
C11 C 0.24742(6) 0.6306(2) 0.74615(7) 0.0423(4) Uani 1 1 d . . . . .
H11 H 0.253277 0.534086 0.731392 0.051 Uiso 1 1 calc R U . . .
C12 C 0.29076(8) 0.7105(3) 0.77561(14) 0.0922(9) Uani 1 1 d . . . . .
H12A H 0.310999 0.651748 0.808282 0.138 Uiso 1 1 calc R U . . .
H12B H 0.304931 0.727603 0.747691 0.138 Uiso 1 1 calc R U . . .
H12C H 0.284880 0.804603 0.790248 0.138 Uiso 1 1 calc R U . . .
C13 C 0.22404(10) 0.6071(4) 0.78656(12) 0.0954(10) Uani 1 1 d . . . . .
H13A H 0.243245 0.548233 0.819896 0.143 Uiso 1 1 calc R U . . .
H13B H 0.217966 0.702045 0.800432 0.143 Uiso 1 1 calc R U . . .
H13C H 0.195497 0.555658 0.765988 0.143 Uiso 1 1 calc R U . . .
C14 C 0.11029(5) 0.64149(19) 0.61498(7) 0.0377(4) Uani 1 1 d . . . . .
C15 C 0.10427(5) 0.53565(19) 0.63945(7) 0.0375(4) Uani 1 1 d . . . . .
C21 C 0.21302(6) 0.5022(2) 0.56989(7) 0.0442(4) Uani 1 1 d . . . . .
H21 H 0.204965 0.588319 0.542927 0.053 Uiso 1 1 calc R U . . .
C22 C 0.17365(8) 0.3994(3) 0.55200(10) 0.0685(6) Uani 1 1 d . . . . .
H22A H 0.166726 0.365345 0.512091 0.103 Uiso 1 1 calc R U . . .
H22B H 0.181114 0.315293 0.578538 0.103 Uiso 1 1 calc R U . . .
H22C H 0.147365 0.450437 0.553666 0.103 Uiso 1 1 calc R U . . .
C23 C 0.25505(8) 0.4323(3) 0.56906(10) 0.0647(6) Uani 1 1 d . . . . .
H23A H 0.249247 0.396294 0.529687 0.097 Uiso 1 1 calc R U . . .
H23B H 0.279424 0.504861 0.580324 0.097 Uiso 1 1 calc R U . . .
H23C H 0.263908 0.350305 0.596620 0.097 Uiso 1 1 calc R U . . .
C24 C 0.22639(5) 0.90358(17) 0.57139(7) 0.0347(3) Uani 1 1 d . . . . .
C25 C 0.26539(5) 0.91421(18) 0.57850(7) 0.0367(4) Uani 1 1 d . . . . .
C31 C 0.09948(5) 0.40284(18) 0.66758(7) 0.0362(4) Uani 1 1 d . . . . .
C32 C 0.08984(6) 0.2716(2) 0.63657(8) 0.0443(4) Uani 1 1 d . . . . .
H32 H 0.084588 0.271565 0.596258 0.053 Uiso 1 1 calc R U . . .
C33 C 0.08782(6) 0.1419(2) 0.66372(8) 0.0449(4) Uani 1 1 d . . . . .
H33 H 0.081265 0.053911 0.641605 0.054 Uiso 1 1 calc R U . . .
C34 C 0.09515(5) 0.13597(18) 0.72281(7) 0.0371(4) Uani 1 1 d . . . . .
C35 C 0.10375(5) 0.26833(18) 0.75315(7) 0.0364(3) Uani 1 1 d . . . . .
H35 H 0.108192 0.268558 0.793201 0.044 Uiso 1 1 calc R U . . .
C36 C 0.10600(5) 0.39946(18) 0.72643(7) 0.0361(3) Uani 1 1 d . . . . .
H36 H 0.112028 0.487820 0.748307 0.043 Uiso 1 1 calc R U . . .
C37 C 0.09446(7) -0.01067(19) 0.75220(8) 0.0471(4) Uani 1 1 d . . . . .
C38 C 0.09610(18) 0.0062(3) 0.81340(15) 0.0725(12) Uani 0.766(6) 1 d . . P B 1
H38A H 0.122874 0.062923 0.836884 0.109 Uiso 0.766(6) 1 calc R U P B 1
H38B H 0.068932 0.057329 0.812087 0.109 Uiso 0.766(6) 1 calc R U P B 1
H38C H 0.097556 -0.090829 0.830921 0.109 Uiso 0.766(6) 1 calc R U P B 1
C39 C 0.13649(15) -0.0994(4) 0.75612(19) 0.0762(12) Uani 0.766(6) 1 d . . P B 1
H39A H 0.136353 -0.112111 0.716939 0.114 Uiso 0.766(6) 1 calc R U P B 1
H39B H 0.163841 -0.046641 0.780632 0.114 Uiso 0.766(6) 1 calc R U P B 1
H39C H 0.135930 -0.195614 0.773288 0.114 Uiso 0.766(6) 1 calc R U P B 1
C40 C 0.05316(14) -0.0985(4) 0.71468(18) 0.0885(16) Uani 0.766(6) 1 d . . P B 1
H40A H 0.052656 -0.108296 0.675208 0.133 Uiso 0.766(6) 1 calc R U P B 1
H40B H 0.054416 -0.195985 0.731756 0.133 Uiso 0.766(6) 1 calc R U P B 1
H40C H 0.025792 -0.047826 0.712922 0.133 Uiso 0.766(6) 1 calc R U P B 1
C38' C 0.1313(8) -0.0131(17) 0.8131(7) 0.126(7) Uani 0.234(6) 1 d . U P B 2
H38D H 0.127838 0.071839 0.835103 0.189 Uiso 0.234(6) 1 calc R U P B 2
H38E H 0.128852 -0.103296 0.833021 0.189 Uiso 0.234(6) 1 calc R U P B 2
H38F H 0.160847 -0.009351 0.810391 0.189 Uiso 0.234(6) 1 calc R U P B 2
C39' C 0.1015(5) -0.1391(11) 0.7220(6) 0.073(4) Uani 0.234(6) 1 d . U P B 2
H39D H 0.078341 -0.142077 0.682244 0.110 Uiso 0.234(6) 1 calc R U P B 2
H39E H 0.131418 -0.133877 0.720377 0.110 Uiso 0.234(6) 1 calc R U P B 2
H39F H 0.099424 -0.227822 0.743007 0.110 Uiso 0.234(6) 1 calc R U P B 2
C40' C 0.0451(4) -0.0249(14) 0.7502(8) 0.093(5) Uani 0.234(6) 1 d . U P B 2
H40D H 0.038419 0.059163 0.770043 0.139 Uiso 0.234(6) 1 calc R U P B 2
H40E H 0.023527 -0.027335 0.709497 0.139 Uiso 0.234(6) 1 calc R U P B 2
H40F H 0.042474 -0.115541 0.769818 0.139 Uiso 0.234(6) 1 calc R U P B 2
C41 C 0.31224(5) 0.92791(18) 0.58814(6) 0.0345(3) Uani 1 1 d . . . . .
C42 C 0.33441(5) 0.81666(18) 0.57121(7) 0.0368(4) Uani 1 1 d . . . . .
H42 H 0.318301 0.731299 0.552689 0.044 Uiso 1 1 calc R U . . .
C43 C 0.37946(5) 0.82984(18) 0.58119(7) 0.0372(4) Uani 1 1 d . . . . .
H43 H 0.393735 0.753456 0.568762 0.045 Uiso 1 1 calc R U . . .
C44 C 0.40490(5) 0.95243(17) 0.60909(7) 0.0343(3) Uani 1 1 d . . . . .
C45 C 0.38228(5) 1.06305(18) 0.62498(7) 0.0391(4) Uani 1 1 d . . . . .
H45 H 0.398376 1.148497 0.643419 0.047 Uiso 1 1 calc R U . . .
C46 C 0.33692(6) 1.05204(19) 0.61465(8) 0.0408(4) Uani 1 1 d . . . . .
H46 H 0.322398 1.130092 0.625766 0.049 Uiso 1 1 calc R U . . .
C47 C 0.45545(5) 0.95815(19) 0.62165(7) 0.0393(4) Uani 1 1 d . . . . .
C48 C 0.47856(6) 0.8239(2) 0.65857(10) 0.0541(5) Uani 1 1 d . . . . .
H48A H 0.464596 0.734229 0.637681 0.081 Uiso 1 1 calc R U . . .
H48B H 0.510723 0.824488 0.665564 0.081 Uiso 1 1 calc R U . . .
H48C H 0.475071 0.827474 0.695969 0.081 Uiso 1 1 calc R U . . .
C49 C 0.46231(6) 0.9550(2) 0.56405(9) 0.0536(5) Uani 1 1 d . . . . .
H49A H 0.447827 0.867570 0.541814 0.080 Uiso 1 1 calc R U . . .
H49B H 0.448826 1.042825 0.541273 0.080 Uiso 1 1 calc R U . . .
H49C H 0.494674 0.952739 0.572223 0.080 Uiso 1 1 calc R U . . .
C50 C 0.47825(6) 1.0953(2) 0.65583(9) 0.0536(5) Uani 1 1 d . . . . .
H50A H 0.510405 1.094003 0.662784 0.080 Uiso 1 1 calc R U . . .
H50B H 0.464129 1.182757 0.633311 0.080 Uiso 1 1 calc R U . . .
H50C H 0.474812 1.096810 0.693281 0.080 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 O1 1.351(2) . ?
B1 O2 1.352(2) . ?
B1 C1 1.597(2) . ?
O1 C11 1.450(2) . ?
O2 C21 1.445(2) . ?
F1 C7 1.345(8) . ?
F2 C7 1.272(7) . ?
F3 C7 1.349(6) . ?
F1' C7 1.218(10) . ?
F2' C7 1.468(13) . ?
F3' C7 1.335(10) . ?
F1" C7 1.385(11) . ?
F2" C7 1.277(10) . ?
F3" C7 1.288(11) . ?
C1 C6 1.404(2) . ?
C1 C2 1.408(2) . ?
C2 C3 1.398(2) . ?
C2 C14 1.440(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(2) . ?
C4 C7 1.500(2) . ?
C5 C6 1.405(2) . ?
C5 H5 0.9500 . ?
C6 C24 1.437(2) . ?
C11 C13 1.486(3) . ?
C11 C12 1.489(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.197(2) . ?
C15 C31 1.438(2) . ?
C21 C22 1.498(3) . ?
C21 C23 1.502(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.201(2) . ?
C25 C41 1.436(2) . ?
C31 C32 1.393(2) . ?
C31 C36 1.396(2) . ?
C32 C33 1.377(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(2) . ?
C34 C37 1.530(2) . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C39' 1.457(11) . ?
C37 C38 1.510(4) . ?
C37 C38' 1.517(15) . ?
C37 C40 1.522(4) . ?
C37 C39 1.546(4) . ?
C37 C40' 1.576(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.394(2) . ?
C41 C42 1.397(2) . ?
C42 C43 1.377(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(2) . ?
C44 C47 1.533(2) . ?
C45 C46 1.383(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C50 1.531(2) . ?
C47 C49 1.533(3) . ?
C47 C48 1.539(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 O2 120.51(15) . . ?
O1 B1 C1 114.83(14) . . ?
O2 B1 C1 124.66(14) . . ?
B1 O1 C11 121.89(13) . . ?
B1 O2 C21 123.76(13) . . ?
C6 C1 C2 118.24(14) . . ?
C6 C1 B1 122.30(14) . . ?
C2 C1 B1 119.39(13) . . ?
C3 C2 C1 120.86(14) . . ?
C3 C2 C14 120.83(14) . . ?
C1 C2 C14 118.28(14) . . ?
C4 C3 C2 119.59(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.82(15) . . ?
C5 C4 C7 119.51(15) . . ?
C3 C4 C7 119.65(15) . . ?
C4 C5 C6 119.98(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.50(14) . . ?
C1 C6 C24 119.48(14) . . ?
C5 C6 C24 120.00(14) . . ?
F2" C7 F3" 109.7(8) . . ?
F1' C7 F3' 108.8(7) . . ?
F2 C7 F1 106.2(5) . . ?
F2 C7 F3 107.5(5) . . ?
F1 C7 F3 104.1(5) . . ?
F2" C7 F1" 105.9(8) . . ?
F3" C7 F1" 105.1(6) . . ?
F1' C7 F2' 105.7(8) . . ?
F3' C7 F2' 100.3(7) . . ?
F1' C7 C4 116.9(5) . . ?
F2 C7 C4 113.8(3) . . ?
F2" C7 C4 114.4(4) . . ?
F3" C7 C4 112.3(5) . . ?
F3' C7 C4 113.6(4) . . ?
F1 C7 C4 112.1(4) . . ?
F3 C7 C4 112.5(3) . . ?
F1" C7 C4 108.7(5) . . ?
F2' C7 C4 110.1(5) . . ?
O1 C11 C13 107.11(16) . . ?
O1 C11 C12 109.23(17) . . ?
C13 C11 C12 111.1(2) . . ?
O1 C11 H11 109.8 . . ?
C13 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C2 172.81(17) . . ?
C14 C15 C31 175.68(17) . . ?
O2 C21 C22 109.89(15) . . ?
O2 C21 C23 107.06(15) . . ?
C22 C21 C23 113.03(18) . . ?
O2 C21 H21 108.9 . . ?
C22 C21 H21 108.9 . . ?
C23 C21 H21 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C6 178.12(17) . . ?
C24 C25 C41 178.88(18) . . ?
C32 C31 C36 118.16(15) . . ?
C32 C31 C15 119.91(15) . . ?
C36 C31 C15 121.88(15) . . ?
C33 C32 C31 120.70(16) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 121.94(16) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 116.93(15) . . ?
C35 C34 C37 122.44(15) . . ?
C33 C34 C37 120.63(15) . . ?
C36 C35 C34 121.72(15) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 120.52(15) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C39' C37 C38' 106.6(10) . . ?
C38 C37 C40 110.6(3) . . ?
C39' C37 C34 115.1(4) . . ?
C38 C37 C34 113.04(17) . . ?
C38' C37 C34 109.8(6) . . ?
C40 C37 C34 109.83(19) . . ?
C38 C37 C39 107.6(2) . . ?
C40 C37 C39 107.2(3) . . ?
C34 C37 C39 108.30(18) . . ?
C39' C37 C40' 105.9(8) . . ?
C38' C37 C40' 114.6(11) . . ?
C34 C37 C40' 105.0(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 118.06(14) . . ?
C46 C41 C25 121.16(15) . . ?
C42 C41 C25 120.78(15) . . ?
C43 C42 C41 120.45(15) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 122.01(15) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 116.89(14) . . ?
C45 C44 C47 123.28(14) . . ?
C43 C44 C47 119.82(14) . . ?
C46 C45 C44 121.71(15) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C41 120.84(15) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C50 C47 C44 112.48(14) . . ?
C50 C47 C49 108.83(16) . . ?
C44 C47 C49 109.59(14) . . ?
C50 C47 C48 107.68(15) . . ?
C44 C47 C48 108.82(14) . . ?
C49 C47 C48 109.38(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 B1 O1 C11 -5.3(2) . . . . ?
C1 B1 O1 C11 173.92(13) . . . . ?
O1 B1 O2 C21 -178.26(15) . . . . ?
C1 B1 O2 C21 2.6(2) . . . . ?
O1 B1 C1 C6 97.06(18) . . . . ?
O2 B1 C1 C6 -83.7(2) . . . . ?
O1 B1 C1 C2 -79.82(19) . . . . ?
O2 B1 C1 C2 99.39(19) . . . . ?
C6 C1 C2 C3 -1.3(2) . . . . ?
B1 C1 C2 C3 175.75(14) . . . . ?
C6 C1 C2 C14 176.80(14) . . . . ?
B1 C1 C2 C14 -6.2(2) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C14 C2 C3 C4 -177.08(15) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C2 C3 C4 C7 178.18(15) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C7 C4 C5 C6 -178.55(15) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
B1 C1 C6 C5 -176.04(14) . . . . ?
C2 C1 C6 C24 -178.14(14) . . . . ?
B1 C1 C6 C24 4.9(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C24 178.84(15) . . . . ?
C5 C4 C7 F1' -94.9(16) . . . . ?
C3 C4 C7 F1' 86.7(16) . . . . ?
C5 C4 C7 F2 108.8(9) . . . . ?
C3 C4 C7 F2 -69.6(9) . . . . ?
C5 C4 C7 F2" -166.5(16) . . . . ?
C3 C4 C7 F2" 15.1(16) . . . . ?
C5 C4 C7 F3" 67.6(11) . . . . ?
C3 C4 C7 F3" -110.8(11) . . . . ?
C5 C4 C7 F3' 33.0(14) . . . . ?
C3 C4 C7 F3' -145.4(14) . . . . ?
C5 C4 C7 F1 -130.7(7) . . . . ?
C3 C4 C7 F1 50.9(7) . . . . ?
C5 C4 C7 F3 -13.7(10) . . . . ?
C3 C4 C7 F3 167.9(10) . . . . ?
C5 C4 C7 F1" -48.3(8) . . . . ?
C3 C4 C7 F1" 133.3(8) . . . . ?
C5 C4 C7 F2' 144.5(11) . . . . ?
C3 C4 C7 F2' -33.9(11) . . . . ?
B1 O1 C11 C13 -126.1(2) . . . . ?
B1 O1 C11 C12 113.5(2) . . . . ?
B1 O2 C21 C22 -90.2(2) . . . . ?
B1 O2 C21 C23 146.69(17) . . . . ?
C36 C31 C32 C33 -1.4(3) . . . . ?
C15 C31 C32 C33 176.05(16) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C32 C33 C34 C37 -177.64(17) . . . . ?
C33 C34 C35 C36 -1.4(2) . . . . ?
C37 C34 C35 C36 177.43(15) . . . . ?
C34 C35 C36 C31 0.2(2) . . . . ?
C32 C31 C36 C35 1.2(2) . . . . ?
C15 C31 C36 C35 -176.19(15) . . . . ?
C35 C34 C37 C39' -158.5(7) . . . . ?
C33 C34 C37 C39' 20.3(7) . . . . ?
C35 C34 C37 C38 9.7(3) . . . . ?
C33 C34 C37 C38 -171.5(3) . . . . ?
C35 C34 C37 C38' -38.2(12) . . . . ?
C33 C34 C37 C38' 140.6(12) . . . . ?
C35 C34 C37 C40 133.8(3) . . . . ?
C33 C34 C37 C40 -47.4(3) . . . . ?
C35 C34 C37 C39 -109.4(3) . . . . ?
C33 C34 C37 C39 69.4(3) . . . . ?
C35 C34 C37 C40' 85.5(7) . . . . ?
C33 C34 C37 C40' -95.7(7) . . . . ?
C46 C41 C42 C43 0.6(2) . . . . ?
C25 C41 C42 C43 -179.27(15) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C42 C43 C44 C45 -1.8(2) . . . . ?
C42 C43 C44 C47 177.12(15) . . . . ?
C43 C44 C45 C46 1.0(2) . . . . ?
C47 C44 C45 C46 -177.83(16) . . . . ?
C44 C45 C46 C41 0.5(3) . . . . ?
C42 C41 C46 C45 -1.4(2) . . . . ?
C25 C41 C46 C45 178.54(15) . . . . ?
C45 C44 C47 C50 2.6(2) . . . . ?
C43 C44 C47 C50 -176.22(16) . . . . ?
C45 C44 C47 C49 -118.62(18) . . . . ?
C43 C44 C47 C49 62.6(2) . . . . ?
C45 C44 C47 C48 121.82(18) . . . . ?
C43 C44 C47 C48 -57.0(2) . . . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.034


####################################################################### 
# 
# 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_wa2969
_database_code_depnum_ccdc_archive 'CCDC 2058867'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C32 H34 B N'
_chemical_formula_sum            'C32 H34 B N'
_chemical_formula_weight         443.41

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

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

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

_cell_length_a                   14.4318(18)
_cell_length_b                   9.4346(18)
_cell_length_c                   19.482(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.219(9)
_cell_angle_gamma                90
_cell_volume                     2652.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6452
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      25.76

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15836
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.302
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4667
_reflns_number_gt                1938
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0482P)²+6.7532P] 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         4667
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_gt           0.1032
_refine_ls_wR_factor_ref         0.2519
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.5580(4) 0.3355(8) 0.3101(3) 0.0444(18) Uani 1 1 d . . . . .
N1 N 0.6560(3) 0.3407(6) 0.3237(2) 0.0458(13) Uani 1 1 d . . . . .
C1 C 0.7198(3) 0.3543(6) 0.2704(3) 0.0405(14) Uani 1 1 d . . . . .
C2 C 0.6919(3) 0.3628(6) 0.2052(3) 0.0358(13) Uani 1 1 d . . . . .
H2 H 0.737609 0.373470 0.171178 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5957(3) 0.3567(6) 0.1830(3) 0.0363(13) Uani 1 1 d . . . . .
C4 C 0.5688(3) 0.3598(6) 0.1149(3) 0.0438(15) Uani 1 1 d . . . . .
H4 H 0.614909 0.367725 0.081061 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4744(4) 0.3515(6) 0.0935(3) 0.0406(14) Uani 1 1 d . . . . .
C6 C 0.4467(4) 0.3531(7) 0.0236(3) 0.0595(18) Uani 1 1 d . . . . .
H6 H 0.492356 0.358210 -0.010775 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3560(5) 0.3475(8) 0.0048(3) 0.071(2) Uani 1 1 d . . . . .
H7 H 0.338536 0.349502 -0.042466 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2877(4) 0.3389(8) 0.0547(3) 0.0633(19) Uani 1 1 d . . . . .
H8 H 0.224239 0.332973 0.041049 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3115(4) 0.3388(7) 0.1220(3) 0.0523(17) Uani 1 1 d . . . . .
H9 H 0.264180 0.334526 0.155088 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4056(3) 0.3450(6) 0.1446(3) 0.0388(14) Uani 1 1 d . . . . .
C11 C 0.4337(3) 0.3413(6) 0.2140(3) 0.0412(14) Uani 1 1 d . . . . .
H11 H 0.387684 0.335144 0.247980 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5265(3) 0.3462(6) 0.2348(2) 0.0346(13) Uani 1 1 d . . . . .
C13 C 0.6933(4) 0.3231(9) 0.3941(3) 0.086(3) Uani 1 1 d . . . . .
H13A H 0.726571 0.232749 0.397664 0.130 Uiso 1 1 calc R U . . .
H13B H 0.642180 0.323610 0.426419 0.130 Uiso 1 1 calc R U . . .
H13C H 0.735893 0.401110 0.405048 0.130 Uiso 1 1 calc R U . . .
C21 C 0.4887(4) 0.3107(8) 0.3708(3) 0.0494(16) Uani 1 1 d . . . . .
C22 C 0.4454(4) 0.4281(9) 0.4021(3) 0.061(2) Uani 1 1 d . . . . .
C23 C 0.3871(4) 0.4015(10) 0.4582(3) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.357205 0.479055 0.479589 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3725(4) 0.2668(12) 0.4827(4) 0.079(3) Uani 1 1 d . . . . .
C25 C 0.4151(4) 0.1522(10) 0.4514(3) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.404779 0.059316 0.468447 0.090 Uiso 1 1 calc R U . . .
C26 C 0.4733(4) 0.1711(9) 0.3949(3) 0.063(2) Uani 1 1 d . . . . .
C27 C 0.4591(4) 0.5759(8) 0.3774(3) 0.071(2) Uani 1 1 d . . . . .
H27A H 0.522010 0.586284 0.360156 0.106 Uiso 1 1 calc R U . . .
H27B H 0.450066 0.642254 0.415361 0.106 Uiso 1 1 calc R U . . .
H27C H 0.414038 0.596535 0.340325 0.106 Uiso 1 1 calc R U . . .
C28 C 0.3103(5) 0.2420(11) 0.5443(4) 0.116(4) Uani 1 1 d . . . . .
H28A H 0.345238 0.261939 0.586845 0.174 Uiso 1 1 calc R U . . .
H28B H 0.289359 0.143161 0.544416 0.174 Uiso 1 1 calc R U . . .
H28C H 0.256350 0.304985 0.540954 0.174 Uiso 1 1 calc R U . . .
C29 C 0.5181(5) 0.0446(9) 0.3629(4) 0.088(2) Uani 1 1 d . . . . .
H29A H 0.497531 -0.041776 0.385971 0.132 Uiso 1 1 calc R U . . .
H29B H 0.585627 0.052970 0.367723 0.132 Uiso 1 1 calc R U . . .
H29C H 0.500515 0.040005 0.314086 0.132 Uiso 1 1 calc R U . . .
C31 C 0.8214(3) 0.3565(6) 0.2908(3) 0.0379(13) Uani 1 1 d . . . . .
C32 C 0.8635(4) 0.4800(7) 0.3130(3) 0.0529(17) Uani 1 1 d . . . . .
H32 H 0.828425 0.564971 0.315131 0.063 Uiso 1 1 calc R U . . .
C33 C 0.9573(4) 0.4815(7) 0.3325(3) 0.0572(18) Uani 1 1 d . . . . .
H33 H 0.984994 0.567883 0.347321 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0106(3) 0.3595(7) 0.3306(3) 0.0439(15) Uani 1 1 d . . . . .
C35 C 0.9679(4) 0.2377(7) 0.3084(3) 0.0557(18) Uani 1 1 d . . . . .
H35 H 1.002887 0.152468 0.307186 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8736(4) 0.2346(7) 0.2872(3) 0.0565(18) Uani 1 1 d . . . . .
H36 H 0.846497 0.149099 0.270730 0.068 Uiso 1 1 calc R U . . .
C37 C 1.1130(3) 0.3663(7) 0.3539(3) 0.0496(16) Uani 1 1 d . . . . .
C38 C 1.1651(4) 0.4559(8) 0.3015(4) 0.077(2) Uani 1 1 d . . . . .
H38A H 1.137316 0.550594 0.298748 0.115 Uiso 1 1 calc R U . . .
H38B H 1.230330 0.464085 0.315935 0.115 Uiso 1 1 calc R U . . .
H38C H 1.160852 0.410333 0.256339 0.115 Uiso 1 1 calc R U . . .
C39 C 1.1215(4) 0.4380(8) 0.4242(4) 0.077(2) Uani 1 1 d . . . . .
H39A H 1.093368 0.532499 0.421695 0.116 Uiso 1 1 calc R U . . .
H39B H 1.089428 0.380810 0.458278 0.116 Uiso 1 1 calc R U . . .
H39C H 1.187087 0.446774 0.437546 0.116 Uiso 1 1 calc R U . . .
C40 C 1.1566(4) 0.2202(7) 0.3577(4) 0.083(2) Uani 1 1 d . . . . .
H40A H 1.151150 0.174201 0.312700 0.124 Uiso 1 1 calc R U . . .
H40B H 1.222152 0.228902 0.371098 0.124 Uiso 1 1 calc R U . . .
H40C H 1.124493 0.162938 0.391830 0.124 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 N1 1.435(7) . ?
B1 C12 1.530(8) . ?
B1 C21 1.582(8) . ?
N1 C1 1.408(6) . ?
N1 C13 1.471(7) . ?
C1 C2 1.328(7) . ?
C1 C31 1.510(7) . ?
C2 C3 1.447(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(7) . ?
C3 C12 1.438(6) . ?
C4 C5 1.418(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(7) . ?
C5 C10 1.421(7) . ?
C6 C7 1.352(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.348(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(7) . ?
C11 C12 1.392(7) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.415(9) . ?
C21 C26 1.418(9) . ?
C22 C23 1.417(8) . ?
C22 C27 1.490(9) . ?
C23 C24 1.375(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(11) . ?
C24 C28 1.533(9) . ?
C25 C26 1.410(9) . ?
C25 H25 0.9500 . ?
C26 C29 1.499(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C36 1.378(8) . ?
C31 C32 1.380(7) . ?
C32 C33 1.397(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(8) . ?
C34 C37 1.538(7) . ?
C35 C36 1.414(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C40 1.516(8) . ?
C37 C39 1.530(8) . ?
C37 C38 1.534(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N1 B1 C12 116.5(5) . . ?
N1 B1 C21 120.2(5) . . ?
C12 B1 C21 123.2(5) . . ?
C1 N1 B1 121.6(4) . . ?
C1 N1 C13 117.8(4) . . ?
B1 N1 C13 120.5(5) . . ?
C2 C1 N1 121.5(4) . . ?
C2 C1 C31 121.5(5) . . ?
N1 C1 C31 117.0(4) . . ?
C1 C2 C3 123.6(5) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C12 119.5(4) . . ?
C4 C3 C2 122.5(5) . . ?
C12 C3 C2 118.0(4) . . ?
C3 C4 C5 122.1(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 122.2(5) . . ?
C6 C5 C10 119.3(5) . . ?
C4 C5 C10 118.5(5) . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.6(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 123.5(5) . . ?
C11 C10 C5 118.9(4) . . ?
C9 C10 C5 117.5(5) . . ?
C12 C11 C10 122.4(5) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C3 118.4(5) . . ?
C11 C12 B1 122.8(5) . . ?
C3 C12 B1 118.8(4) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C21 C26 120.7(6) . . ?
C22 C21 B1 119.8(6) . . ?
C26 C21 B1 119.4(6) . . ?
C21 C22 C23 117.9(7) . . ?
C21 C22 C27 122.1(5) . . ?
C23 C22 C27 120.0(7) . . ?
C24 C23 C22 121.9(8) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 C28 120.6(8) . . ?
C25 C24 C28 119.7(8) . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 118.4(7) . . ?
C25 C26 C29 119.6(7) . . ?
C21 C26 C29 122.0(6) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 118.8(5) . . ?
C36 C31 C1 120.3(5) . . ?
C32 C31 C1 120.9(5) . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 117.3(5) . . ?
C35 C34 C37 123.4(5) . . ?
C33 C34 C37 119.2(5) . . ?
C34 C35 C36 122.2(6) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 119.5(6) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C40 C37 C39 109.5(6) . . ?
C40 C37 C38 109.0(5) . . ?
C39 C37 C38 108.7(6) . . ?
C40 C37 C34 111.8(5) . . ?
C39 C37 C34 109.9(5) . . ?
C38 C37 C34 107.9(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C12 B1 N1 C1 -0.2(9) . . . . ?
C21 B1 N1 C1 176.3(6) . . . . ?
C12 B1 N1 C13 -176.5(6) . . . . ?
C21 B1 N1 C13 0.0(10) . . . . ?
B1 N1 C1 C2 -0.1(9) . . . . ?
C13 N1 C1 C2 176.3(6) . . . . ?
B1 N1 C1 C31 -179.2(6) . . . . ?
C13 N1 C1 C31 -2.8(8) . . . . ?
N1 C1 C2 C3 -1.0(9) . . . . ?
C31 C1 C2 C3 178.0(6) . . . . ?
C1 C2 C3 C4 -177.2(6) . . . . ?
C1 C2 C3 C12 2.4(9) . . . . ?
C12 C3 C4 C5 -0.6(9) . . . . ?
C2 C3 C4 C5 179.0(6) . . . . ?
C3 C4 C5 C6 -179.3(6) . . . . ?
C3 C4 C5 C10 2.3(9) . . . . ?
C4 C5 C6 C7 -178.9(7) . . . . ?
C10 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C8 -0.5(12) . . . . ?
C6 C7 C8 C9 1.3(12) . . . . ?
C7 C8 C9 C10 -1.1(11) . . . . ?
C8 C9 C10 C11 -178.2(6) . . . . ?
C8 C9 C10 C5 0.1(10) . . . . ?
C6 C5 C10 C11 179.0(6) . . . . ?
C4 C5 C10 C11 -2.6(9) . . . . ?
C6 C5 C10 C9 0.7(9) . . . . ?
C4 C5 C10 C9 179.1(6) . . . . ?
C9 C10 C11 C12 179.4(6) . . . . ?
C5 C10 C11 C12 1.2(9) . . . . ?
C10 C11 C12 C3 0.5(9) . . . . ?
C10 C11 C12 B1 -177.2(6) . . . . ?
C4 C3 C12 C11 -0.8(9) . . . . ?
C2 C3 C12 C11 179.5(5) . . . . ?
C4 C3 C12 B1 177.0(6) . . . . ?
C2 C3 C12 B1 -2.6(8) . . . . ?
N1 B1 C12 C11 179.4(6) . . . . ?
C21 B1 C12 C11 3.0(10) . . . . ?
N1 B1 C12 C3 1.6(9) . . . . ?
C21 B1 C12 C3 -174.8(6) . . . . ?
N1 B1 C21 C22 96.6(7) . . . . ?
C12 B1 C21 C22 -87.2(8) . . . . ?
N1 B1 C21 C26 -81.2(8) . . . . ?
C12 B1 C21 C26 95.1(7) . . . . ?
C26 C21 C22 C23 0.5(8) . . . . ?
B1 C21 C22 C23 -177.3(5) . . . . ?
C26 C21 C22 C27 -179.1(5) . . . . ?
B1 C21 C22 C27 3.2(8) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C27 C22 C23 C24 180.0(6) . . . . ?
C22 C23 C24 C25 -0.7(10) . . . . ?
C22 C23 C24 C28 179.0(6) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
C28 C24 C25 C26 -179.6(6) . . . . ?
C24 C25 C26 C21 0.8(9) . . . . ?
C24 C25 C26 C29 179.7(6) . . . . ?
C22 C21 C26 C25 -1.1(8) . . . . ?
B1 C21 C26 C25 176.7(5) . . . . ?
C22 C21 C26 C29 -180.0(6) . . . . ?
B1 C21 C26 C29 -2.2(9) . . . . ?
C2 C1 C31 C36 -81.7(8) . . . . ?
N1 C1 C31 C36 97.3(7) . . . . ?
C2 C1 C31 C32 98.2(7) . . . . ?
N1 C1 C31 C32 -82.7(7) . . . . ?
C36 C31 C32 C33 -0.8(9) . . . . ?
C1 C31 C32 C33 179.3(6) . . . . ?
C31 C32 C33 C34 -0.5(10) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C32 C33 C34 C37 -178.9(6) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
C37 C34 C35 C36 -179.9(6) . . . . ?
C32 C31 C36 C35 1.9(9) . . . . ?
C1 C31 C36 C35 -178.1(5) . . . . ?
C34 C35 C36 C31 -2.0(10) . . . . ?
C35 C34 C37 C40 -7.2(9) . . . . ?
C33 C34 C37 C40 172.1(6) . . . . ?
C35 C34 C37 C39 -129.0(6) . . . . ?
C33 C34 C37 C39 50.4(8) . . . . ?
C35 C34 C37 C38 112.6(7) . . . . ?
C33 C34 C37 C38 -68.0(7) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.052


####################################################################### 
# 
# 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_wa2921
_database_code_depnum_ccdc_archive 'CCDC 2058868'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C48 H52 B2 O2'
_chemical_formula_sum            'C48 H52 B2 O2'
_chemical_formula_weight         682.51

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'
O O 0.0106 0.0060 '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                   8.5512(9)
_cell_length_b                   11.0326(10)
_cell_length_c                   12.6835(12)
_cell_angle_alpha                67.901(7)
_cell_angle_beta                 89.033(8)
_cell_angle_gamma                67.825(7)
_cell_volume                     1015.70(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13049
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      26.02

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14051
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.305
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_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             3576
_reflns_number_gt                2773
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0565P)²+0.3564P] 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         3576
_refine_ls_number_parameters     266
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.154
_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 0.1552(3) 0.1333(2) 0.6061(2) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.25209(18) 0.19926(15) 0.54015(12) 0.0290(4) Uani 1 1 d . . . . .
C4 C 0.0284(3) 0.0087(2) 0.38972(17) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.047995 0.015050 0.314235 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0716(3) 0.0626(2) 0.55322(17) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.1008(3) 0.0712(2) 0.44092(17) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.2043(3) 0.1456(2) 0.38251(18) 0.0289(5) Uani 1 1 d . . . . .
H2 H 0.224079 0.151577 0.307138 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2740(3) 0.2069(2) 0.43005(17) 0.0279(5) Uani 1 1 d . . . . .
C11 C 0.1375(3) 0.1342(2) 0.72914(17) 0.0251(4) Uani 1 1 d . . . . .
C12 C -0.0142(3) 0.2226(2) 0.75167(18) 0.0320(5) Uani 1 1 d . . . . .
C13 C -0.0289(3) 0.2179(3) 0.8623(2) 0.0365(5) Uani 1 1 d . . . . .
H13 H -0.132355 0.279057 0.876249 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1022(3) 0.1272(2) 0.95243(18) 0.0330(5) Uani 1 1 d . . . . .
C15 C 0.2522(3) 0.0406(2) 0.92930(19) 0.0359(5) Uani 1 1 d . . . . .
H15 H 0.344216 -0.022461 0.990192 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2720(3) 0.0432(2) 0.82001(18) 0.0332(5) Uani 1 1 d . . . . .
C17 C -0.1619(3) 0.3239(3) 0.6571(2) 0.0544(7) Uani 1 1 d . . . . .
H17A H -0.123415 0.384551 0.593344 0.082 Uiso 1 1 calc R U . . .
H17B H -0.251953 0.383823 0.686538 0.082 Uiso 1 1 calc R U . . .
H17C H -0.206577 0.269441 0.629936 0.082 Uiso 1 1 calc R U . . .
C18 C 0.0826(4) 0.1228(3) 1.0719(2) 0.0506(7) Uani 1 1 d . . . . .
H18A H 0.176202 0.038743 1.127090 0.076 Uiso 1 1 calc R U . . .
H18B H -0.026631 0.117451 1.091416 0.076 Uiso 1 1 calc R U . . .
H18C H 0.085558 0.209371 1.075026 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4398(4) -0.0499(4) 0.7981(3) 0.0662(9) Uani 1 1 d . . . . .
H19A H 0.496594 0.010049 0.751638 0.099 Uiso 1 1 calc R U . . .
H19B H 0.418825 -0.102870 0.756801 0.099 Uiso 1 1 calc R U . . .
H19C H 0.512846 -0.117331 0.871635 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3784(3) 0.2861(2) 0.37555(18) 0.0282(5) Uani 1 1 d . . . . .
C22 C 0.3572(3) 0.3578(2) 0.25651(18) 0.0321(5) Uani 1 1 d . . . . .
H22 H 0.273011 0.356292 0.209708 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4569(3) 0.4311(2) 0.20555(18) 0.0318(5) Uani 1 1 d . . . . .
H23 H 0.440273 0.478427 0.124132 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5815(3) 0.4373(2) 0.27051(19) 0.0301(5) Uani 1 1 d . . . . .
C25 C 0.6007(3) 0.3661(3) 0.3887(2) 0.0413(6) Uani 1 1 d . . . . .
H25 H 0.684606 0.367756 0.435642 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5014(3) 0.2926(3) 0.44059(19) 0.0387(6) Uani 1 1 d . . . . .
H26 H 0.517684 0.245780 0.522043 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6874(3) 0.5227(3) 0.2128(2) 0.0415(6) Uani 1 1 d . . . . .
C28 C 0.8115(5) 0.5214(4) 0.3008(3) 0.0524(10) Uani 0.804(6) 1 d . . P A 1
H28A H 0.887307 0.422509 0.348793 0.079 Uiso 0.804(6) 1 calc R U P A 1
H28B H 0.879660 0.573628 0.259892 0.079 Uiso 0.804(6) 1 calc R U P A 1
H28C H 0.746099 0.567109 0.349611 0.079 Uiso 0.804(6) 1 calc R U P A 1
C29 C 0.8012(5) 0.4486(5) 0.1393(3) 0.0650(13) Uani 0.804(6) 1 d . . P A 1
H29A H 0.876008 0.350234 0.189227 0.097 Uiso 0.804(6) 1 calc R U P A 1
H29B H 0.728410 0.447895 0.080850 0.097 Uiso 0.804(6) 1 calc R U P A 1
H29C H 0.870851 0.501024 0.101503 0.097 Uiso 0.804(6) 1 calc R U P A 1
C30 C 0.5712(5) 0.6735(4) 0.1392(5) 0.0767(18) Uani 0.804(6) 1 d . . P A 1
H30A H 0.639460 0.727745 0.102502 0.115 Uiso 0.804(6) 1 calc R U P A 1
H30B H 0.498355 0.674290 0.079965 0.115 Uiso 0.804(6) 1 calc R U P A 1
H30C H 0.499705 0.717247 0.187117 0.115 Uiso 0.804(6) 1 calc R U P A 1
C28' C 0.860(2) 0.448(2) 0.2560(18) 0.077(6) Uani 0.196(6) 1 d . U P A 2
H28D H 0.922208 0.507339 0.216418 0.115 Uiso 0.196(6) 1 calc R U P A 2
H28E H 0.876560 0.425551 0.338587 0.115 Uiso 0.196(6) 1 calc R U P A 2
H28F H 0.904156 0.359748 0.243395 0.115 Uiso 0.196(6) 1 calc R U P A 2
C29' C 0.655(3) 0.584(2) 0.0792(14) 0.073(6) Uani 0.196(6) 1 d . U P A 2
H29D H 0.531607 0.635189 0.052450 0.110 Uiso 0.196(6) 1 calc R U P A 2
H29E H 0.711317 0.649393 0.047276 0.110 Uiso 0.196(6) 1 calc R U P A 2
H29F H 0.700343 0.505239 0.053597 0.110 Uiso 0.196(6) 1 calc R U P A 2
C30' C 0.600(3) 0.669(2) 0.240(2) 0.085(6) Uani 0.196(6) 1 d . U P A 2
H30D H 0.478297 0.717569 0.208537 0.128 Uiso 0.196(6) 1 calc R U P A 2
H30E H 0.612209 0.641533 0.323807 0.128 Uiso 0.196(6) 1 calc R U P A 2
H30F H 0.657268 0.732941 0.205191 0.128 Uiso 0.196(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.374(3) . ?
B1 C5 1.549(3) . ?
B1 C11 1.569(3) . ?
O1 C1 1.381(2) . ?
C4 C5 1.390(3) 2_556 ?
C4 C3 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C3 1.416(3) . ?
C3 C2 1.441(3) . ?
C2 C1 1.340(3) . ?
C2 H2 0.9500 . ?
C1 C21 1.467(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.503(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 C18 1.507(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.510(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.387(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 C27 1.532(3) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28' 1.390(17) . ?
C27 C30 1.497(4) . ?
C27 C28 1.545(4) . ?
C27 C29' 1.555(16) . ?
C27 C29 1.558(4) . ?
C27 C30' 1.669(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 C5 117.33(18) . . ?
O1 B1 C11 118.03(17) . . ?
C5 B1 C11 124.64(18) . . ?
B1 O1 C1 122.89(16) . . ?
C5 C4 C3 121.46(18) 2_556 . ?
C5 C4 H4 119.3 2_556 . ?
C3 C4 H4 119.3 . . ?
C4 C5 C3 118.96(17) 2_556 . ?
C4 C5 B1 123.57(18) 2_556 . ?
C3 C5 B1 117.47(18) . . ?
C4 C3 C5 119.58(18) . . ?
C4 C3 C2 121.97(18) . . ?
C5 C3 C2 118.45(18) . . ?
C1 C2 C3 122.77(19) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C2 C1 O1 121.07(18) . . ?
C2 C1 C21 125.93(19) . . ?
O1 C1 C21 113.00(16) . . ?
C12 C11 C16 118.38(18) . . ?
C12 C11 B1 120.97(18) . . ?
C16 C11 B1 120.62(18) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 C17 119.3(2) . . ?
C11 C12 C17 120.72(19) . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 117.76(19) . . ?
C13 C14 C18 121.0(2) . . ?
C15 C14 C18 121.2(2) . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 C19 120.0(2) . . ?
C11 C16 C19 119.9(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 117.56(19) . . ?
C26 C21 C1 121.25(19) . . ?
C22 C21 C1 121.20(18) . . ?
C23 C22 C21 120.98(19) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 116.72(19) . . ?
C25 C24 C27 122.24(19) . . ?
C23 C24 C27 121.03(19) . . ?
C26 C25 C24 122.0(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28' C27 C24 112.7(7) . . ?
C30 C27 C24 109.7(2) . . ?
C30 C27 C28 109.7(3) . . ?
C24 C27 C28 112.5(2) . . ?
C28' C27 C29' 112.2(12) . . ?
C24 C27 C29' 113.3(6) . . ?
C30 C27 C29 111.0(3) . . ?
C24 C27 C29 107.8(2) . . ?
C28 C27 C29 106.1(3) . . ?
C28' C27 C30' 112.3(13) . . ?
C24 C27 C30' 102.7(6) . . ?
C29' C27 C30' 102.9(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 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
C5 B1 O1 C1 1.4(3) . . . . ?
C11 B1 O1 C1 -178.93(18) . . . . ?
O1 B1 C5 C4 179.5(2) . . . 2_556 ?
C11 B1 C5 C4 -0.2(3) . . . 2_556 ?
O1 B1 C5 C3 -0.1(3) . . . . ?
C11 B1 C5 C3 -179.8(2) . . . . ?
C5 C4 C3 C5 -0.2(3) 2_556 . . . ?
C5 C4 C3 C2 -179.84(19) 2_556 . . . ?
C4 C5 C3 C4 0.2(3) 2_556 . . . ?
B1 C5 C3 C4 179.86(19) . . . . ?
C4 C5 C3 C2 179.85(19) 2_556 . . . ?
B1 C5 C3 C2 -0.5(3) . . . . ?
C4 C3 C2 C1 179.6(2) . . . . ?
C5 C3 C2 C1 0.0(3) . . . . ?
C3 C2 C1 O1 1.2(3) . . . . ?
C3 C2 C1 C21 -179.0(2) . . . . ?
B1 O1 C1 C2 -1.9(3) . . . . ?
B1 O1 C1 C21 178.28(18) . . . . ?
O1 B1 C11 C12 105.8(2) . . . . ?
C5 B1 C11 C12 -74.5(3) . . . . ?
O1 B1 C11 C16 -76.1(3) . . . . ?
C5 B1 C11 C16 103.6(2) . . . . ?
C16 C11 C12 C13 -0.4(3) . . . . ?
B1 C11 C12 C13 177.8(2) . . . . ?
C16 C11 C12 C17 179.2(2) . . . . ?
B1 C11 C12 C17 -2.7(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C17 C12 C13 C14 180.0(2) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C12 C13 C14 C18 -179.3(2) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C18 C14 C15 C16 179.8(2) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C14 C15 C16 C19 178.1(2) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
B1 C11 C16 C15 -177.23(19) . . . . ?
C12 C11 C16 C19 -177.8(2) . . . . ?
B1 C11 C16 C19 4.0(3) . . . . ?
C2 C1 C21 C26 -152.0(2) . . . . ?
O1 C1 C21 C26 27.8(3) . . . . ?
C2 C1 C21 C22 28.2(3) . . . . ?
O1 C1 C21 C22 -152.03(19) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C1 C21 C22 C23 -179.4(2) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C22 C23 C24 C27 -178.2(2) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C27 C24 C25 C26 178.1(2) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C22 C21 C26 C25 -0.8(3) . . . . ?
C1 C21 C26 C25 179.3(2) . . . . ?
C25 C24 C27 C28' 46.8(12) . . . . ?
C23 C24 C27 C28' -134.9(12) . . . . ?
C25 C24 C27 C30 -123.5(3) . . . . ?
C23 C24 C27 C30 54.8(4) . . . . ?
C25 C24 C27 C28 -1.1(4) . . . . ?
C23 C24 C27 C28 177.2(3) . . . . ?
C25 C24 C27 C29' 175.5(9) . . . . ?
C23 C24 C27 C29' -6.2(9) . . . . ?
C25 C24 C27 C29 115.5(3) . . . . ?
C23 C24 C27 C29 -66.2(3) . . . . ?
C25 C24 C27 C30' -74.3(10) . . . . ?
C23 C24 C27 C30' 104.0(10) . . . . ?

_refine_diff_density_max         0.193
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.038


####################################################################### 
# 
# 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_wa3005
_database_code_depnum_ccdc_archive 'CCDC 2058865'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C27 H29 B O'
_chemical_formula_sum            'C27 H29 B O'
_chemical_formula_weight         380.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   23.7421(8)
_cell_length_b                   21.8444(6)
_cell_length_c                   8.6139(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4467.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    39774
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39774
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         25.594
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4130
_reflns_number_gt                3471
_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       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0536P)²+1.8577P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0074(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4130
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
O1 O 0.67572(4) 0.62213(5) 0.19091(12) 0.0383(3) Uani 1 1 d . . . . .
B1 B 0.72229(7) 0.61924(8) 0.0937(2) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.62493(6) 0.64675(7) 0.14457(19) 0.0367(4) Uani 1 1 d . . . . .
C2 C 0.61842(7) 0.66972(7) 0.00076(19) 0.0388(4) Uani 1 1 d . . . . .
H2 H 0.583210 0.687374 -0.026419 0.047 Uiso 1 1 calc R U . . .
C3 C 0.66261(7) 0.66865(7) -0.11362(19) 0.0368(4) Uani 1 1 d . . . . .
C4 C 0.65423(8) 0.69101(7) -0.2650(2) 0.0443(4) Uani 1 1 d . . . . .
H4 H 0.619062 0.708589 -0.292937 0.053 Uiso 1 1 calc R U . . .
C5 C 0.69692(8) 0.68744(8) -0.3726(2) 0.0466(4) Uani 1 1 d . . . . .
H5 H 0.690953 0.702570 -0.474688 0.056 Uiso 1 1 calc R U . . .
C6 C 0.74884(8) 0.66188(8) -0.3336(2) 0.0448(4) Uani 1 1 d . . . . .
H6 H 0.777997 0.659351 -0.408833 0.054 Uiso 1 1 calc R U . . .
C7 C 0.75761(7) 0.64024(7) -0.18483(19) 0.0401(4) Uani 1 1 d . . . . .
H7 H 0.793121 0.623115 -0.158422 0.048 Uiso 1 1 calc R U . . .
C8 C 0.71524(6) 0.64308(7) -0.07252(18) 0.0354(3) Uani 1 1 d . . . . .
C11 C 0.77773(6) 0.59210(7) 0.16624(17) 0.0345(3) Uani 1 1 d . . . . .
C12 C 0.81368(7) 0.62895(7) 0.25542(18) 0.0371(4) Uani 1 1 d . . . . .
C13 C 0.86156(7) 0.60362(8) 0.32314(19) 0.0443(4) Uani 1 1 d . . . . .
H13 H 0.885666 0.629011 0.383152 0.053 Uiso 1 1 calc R U . . .
C14 C 0.87495(7) 0.54211(9) 0.3051(2) 0.0474(4) Uani 1 1 d . . . . .
C15 C 0.84012(7) 0.50624(8) 0.21415(19) 0.0433(4) Uani 1 1 d . . . . .
H15 H 0.849090 0.464256 0.199426 0.052 Uiso 1 1 calc R U . . .
C16 C 0.79209(7) 0.53032(7) 0.14350(18) 0.0390(4) Uani 1 1 d . . . . .
C17 C 0.80130(8) 0.69633(8) 0.2735(2) 0.0463(4) Uani 1 1 d . . . . .
H17A H 0.825027 0.713373 0.355961 0.069 Uiso 1 1 calc R U . . .
H17B H 0.761549 0.701907 0.300651 0.069 Uiso 1 1 calc R U . . .
H17C H 0.809297 0.717483 0.175607 0.069 Uiso 1 1 calc R U . . .
C18 C 0.92704(9) 0.51520(11) 0.3818(3) 0.0762(7) Uani 1 1 d . . . . .
H18A H 0.923552 0.470536 0.386276 0.114 Uiso 1 1 calc R U . . .
H18B H 0.930634 0.531533 0.487306 0.114 Uiso 1 1 calc R U . . .
H18C H 0.960493 0.526199 0.321293 0.114 Uiso 1 1 calc R U . . .
C19 C 0.75525(10) 0.49003(8) 0.0448(2) 0.0609(5) Uani 1 1 d . . . . .
H19A H 0.776414 0.453551 0.013467 0.091 Uiso 1 1 calc R U . . .
H19B H 0.743316 0.512624 -0.047785 0.091 Uiso 1 1 calc R U . . .
H19C H 0.722003 0.477647 0.104522 0.091 Uiso 1 1 calc R U . . .
C21 C 0.58150(6) 0.64395(7) 0.26612(19) 0.0371(4) Uani 1 1 d . . . . .
C22 C 0.58735(7) 0.60578(9) 0.3938(2) 0.0487(4) Uani 1 1 d . . . . .
H22 H 0.620084 0.581063 0.403278 0.058 Uiso 1 1 calc R U . . .
C23 C 0.54634(7) 0.60313(9) 0.5073(2) 0.0505(4) Uani 1 1 d . . . . .
H23 H 0.551524 0.576108 0.592562 0.061 Uiso 1 1 calc R U . . .
C24 C 0.49772(7) 0.63862(7) 0.50137(19) 0.0387(4) Uani 1 1 d . . . . .
C25 C 0.49204(7) 0.67640(9) 0.3727(2) 0.0505(4) Uani 1 1 d . . . . .
H25 H 0.459271 0.701082 0.363390 0.061 Uiso 1 1 calc R U . . .
C26 C 0.53254(7) 0.67925(9) 0.2578(2) 0.0515(5) Uani 1 1 d . . . . .
H26 H 0.526996 0.705683 0.171533 0.062 Uiso 1 1 calc R U . . .
C27 C 0.45362(7) 0.63523(8) 0.63076(19) 0.0414(4) Uani 1 1 d . . . . .
C28 C 0.40807(7) 0.68472(9) 0.6134(2) 0.0536(5) Uani 1 1 d . . . . .
H28A H 0.380789 0.680944 0.698208 0.080 Uiso 1 1 calc R U . . .
H28B H 0.425652 0.725282 0.617074 0.080 Uiso 1 1 calc R U . . .
H28C H 0.388726 0.679496 0.513752 0.080 Uiso 1 1 calc R U . . .
C29 C 0.42547(8) 0.57204(9) 0.6287(2) 0.0565(5) Uani 1 1 d . . . . .
H29A H 0.397242 0.569871 0.711560 0.085 Uiso 1 1 calc R U . . .
H29B H 0.407155 0.565567 0.528120 0.085 Uiso 1 1 calc R U . . .
H29C H 0.454034 0.540318 0.645256 0.085 Uiso 1 1 calc R U . . .
C30 C 0.48216(8) 0.64494(9) 0.7889(2) 0.0492(4) Uani 1 1 d . . . . .
H30A H 0.453804 0.642742 0.871423 0.074 Uiso 1 1 calc R U . . .
H30B H 0.510567 0.613047 0.805336 0.074 Uiso 1 1 calc R U . . .
H30C H 0.500301 0.685229 0.790904 0.074 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
O1 C1 1.3795(18) . ?
O1 B1 1.388(2) . ?
B1 C8 1.533(2) . ?
B1 C11 1.573(2) . ?
C1 C2 1.345(2) . ?
C1 C21 1.471(2) . ?
C2 C3 1.439(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(2) . ?
C3 C8 1.414(2) . ?
C4 C5 1.376(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 H7 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C16 1.406(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.509(2) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 C18 1.520(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C19 1.504(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.387(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 C27 1.531(2) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.534(2) . ?
C27 C30 1.536(2) . ?
C27 C28 1.536(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 B1 122.65(12) . . ?
O1 B1 C8 117.45(14) . . ?
O1 B1 C11 116.36(14) . . ?
C8 B1 C11 126.19(14) . . ?
C2 C1 O1 120.81(14) . . ?
C2 C1 C21 126.20(14) . . ?
O1 C1 C21 112.99(13) . . ?
C1 C2 C3 122.72(14) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C8 119.63(15) . . ?
C4 C3 C2 121.72(15) . . ?
C8 C3 C2 118.63(14) . . ?
C5 C4 C3 120.05(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.77(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.60(16) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.23(16) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 118.72(14) . . ?
C7 C8 B1 123.59(14) . . ?
C3 C8 B1 117.69(14) . . ?
C12 C11 C16 118.67(14) . . ?
C12 C11 B1 120.70(14) . . ?
C16 C11 B1 120.63(14) . . ?
C13 C12 C11 119.89(15) . . ?
C13 C12 C17 120.23(15) . . ?
C11 C12 C17 119.86(14) . . ?
C14 C13 C12 121.62(16) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 118.33(15) . . ?
C15 C14 C18 120.91(17) . . ?
C13 C14 C18 120.75(17) . . ?
C14 C15 C16 121.49(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 119.95(15) . . ?
C15 C16 C19 120.08(15) . . ?
C11 C16 C19 119.97(15) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 117.12(15) . . ?
C22 C21 C1 121.29(14) . . ?
C26 C21 C1 121.58(15) . . ?
C23 C22 C21 121.08(15) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 122.36(16) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 116.17(15) . . ?
C25 C24 C27 122.92(14) . . ?
C23 C24 C27 120.90(15) . . ?
C26 C25 C24 122.09(16) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 121.16(16) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C24 C27 C29 109.46(14) . . ?
C24 C27 C30 109.71(13) . . ?
C29 C27 C30 109.06(15) . . ?
C24 C27 C28 112.11(14) . . ?
C29 C27 C28 109.00(14) . . ?
C30 C27 C28 107.44(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 B1 C8 -1.7(2) . . . . ?
C1 O1 B1 C11 177.75(13) . . . . ?
B1 O1 C1 C2 -0.4(2) . . . . ?
B1 O1 C1 C21 179.06(13) . . . . ?
O1 C1 C2 C3 1.8(2) . . . . ?
C21 C1 C2 C3 -177.61(14) . . . . ?
C1 C2 C3 C4 177.74(15) . . . . ?
C1 C2 C3 C8 -0.8(2) . . . . ?
C8 C3 C4 C5 0.6(2) . . . . ?
C2 C3 C4 C5 -177.93(15) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C6 C7 C8 C3 0.0(2) . . . . ?
C6 C7 C8 B1 179.35(15) . . . . ?
C4 C3 C8 C7 -0.6(2) . . . . ?
C2 C3 C8 C7 178.01(13) . . . . ?
C4 C3 C8 B1 -179.91(14) . . . . ?
C2 C3 C8 B1 -1.3(2) . . . . ?
O1 B1 C8 C7 -176.76(14) . . . . ?
C11 B1 C8 C7 3.8(2) . . . . ?
O1 B1 C8 C3 2.6(2) . . . . ?
C11 B1 C8 C3 -176.88(14) . . . . ?
O1 B1 C11 C12 -82.67(18) . . . . ?
C8 B1 C11 C12 96.77(19) . . . . ?
O1 B1 C11 C16 97.04(17) . . . . ?
C8 B1 C11 C16 -83.5(2) . . . . ?
C16 C11 C12 C13 -1.9(2) . . . . ?
B1 C11 C12 C13 177.79(14) . . . . ?
C16 C11 C12 C17 176.17(14) . . . . ?
B1 C11 C12 C17 -4.1(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C17 C12 C13 C14 -178.21(16) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C12 C13 C14 C18 -179.19(18) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C18 C14 C15 C16 179.78(18) . . . . ?
C14 C15 C16 C11 -1.1(2) . . . . ?
C14 C15 C16 C19 179.77(17) . . . . ?
C12 C11 C16 C15 2.5(2) . . . . ?
B1 C11 C16 C15 -177.22(14) . . . . ?
C12 C11 C16 C19 -178.33(16) . . . . ?
B1 C11 C16 C19 2.0(2) . . . . ?
C2 C1 C21 C22 162.85(17) . . . . ?
O1 C1 C21 C22 -16.6(2) . . . . ?
C2 C1 C21 C26 -16.8(3) . . . . ?
O1 C1 C21 C26 163.81(15) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C1 C21 C22 C23 -179.73(16) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C22 C23 C24 C27 -178.99(17) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C27 C24 C25 C26 179.40(17) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C1 C21 C26 C25 -179.87(17) . . . . ?
C25 C24 C27 C29 112.48(19) . . . . ?
C23 C24 C27 C29 -67.4(2) . . . . ?
C25 C24 C27 C30 -127.89(18) . . . . ?
C23 C24 C27 C30 52.2(2) . . . . ?
C25 C24 C27 C28 -8.6(2) . . . . ?
C23 C24 C27 C28 171.50(16) . . . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.034


####################################################################### 
# 
# 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_wa2913
_database_code_depnum_ccdc_archive 'CCDC 2058871'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-17 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         'C22 H19 Br'
_chemical_formula_sum            'C22 H19 Br'
_chemical_formula_weight         363.28

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'
Br Br -0.2901 2.4595 '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                   26.944(2)
_cell_length_b                   6.2564(4)
_cell_length_c                   22.5176(17)
_cell_angle_alpha                90
_cell_angle_beta                 113.082(6)
_cell_angle_gamma                90
_cell_volume                     3492.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14080
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      25.82

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.352
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22631
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.809
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             22631
_reflns_number_gt                13102
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          
; 
 Refined as a 2-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)+(0.1119P)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         22631
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.07580(5) 0.96030(15) 0.18530(5) 0.0583(3) Uani 1 1 d . . . . .
C1 C 0.0518(4) 0.5270(12) 0.2345(4) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.0824(4) 0.5075(12) 0.2892(4) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.0181(4) 0.5633(12) 0.1673(4) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.0246(4) 0.7556(12) 0.1372(4) 0.036(2) Uani 1 1 d . . . . .
C13 C -0.0046(4) 0.7914(12) 0.0732(4) 0.040(2) Uani 1 1 d . . . . .
H13 H -0.000636 0.922998 0.054461 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0412(4) 0.6344(12) 0.0339(4) 0.036(2) Uani 1 1 d . . . . .
C15 C -0.0701(4) 0.6621(13) -0.0330(4) 0.043(2) Uani 1 1 d . . . . .
H15 H -0.066350 0.791578 -0.052968 0.051 Uiso 1 1 calc R U . . .
C16 C -0.1034(4) 0.5049(14) -0.0697(4) 0.049(3) Uani 1 1 d . . . . .
H16 H -0.122174 0.524839 -0.114844 0.058 Uiso 1 1 calc R U . . .
C17 C -0.1099(4) 0.3132(14) -0.0404(4) 0.050(3) Uani 1 1 d . . . . .
H17 H -0.133333 0.205026 -0.065943 0.061 Uiso 1 1 calc R U . . .
C18 C -0.0827(4) 0.2828(13) 0.0244(4) 0.040(2) Uani 1 1 d . . . . .
H18 H -0.087327 0.152785 0.043396 0.048 Uiso 1 1 calc R U . . .
C19 C -0.0476(4) 0.4415(12) 0.0638(4) 0.035(2) Uani 1 1 d . . . . .
C20 C -0.0173(4) 0.4124(11) 0.1301(4) 0.034(2) Uani 1 1 d . . . . .
H20 H -0.021554 0.283400 0.149926 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1218(4) 0.4884(12) 0.3535(3) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.1277(4) 0.3003(12) 0.3887(4) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.104204 0.182936 0.370689 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1684(4) 0.2849(12) 0.4508(4) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.172087 0.154952 0.473985 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2034(4) 0.4516(11) 0.4797(4) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.1964(4) 0.6393(12) 0.4438(4) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.219712 0.757130 0.461982 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1562(4) 0.6586(12) 0.3818(4) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.152187 0.789121 0.358819 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2489(4) 0.4234(13) 0.5463(4) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.2278(5) 0.3142(16) 0.5925(4) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.199595 0.402560 0.597245 0.102 Uiso 1 1 calc R U . . .
H28B H 0.212900 0.173979 0.575150 0.102 Uiso 1 1 calc R U . . .
H28C H 0.257525 0.295859 0.634702 0.102 Uiso 1 1 calc R U . . .
C29 C 0.2928(4) 0.2836(16) 0.5394(4) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.306621 0.352268 0.509847 0.088 Uiso 1 1 calc R U . . .
H29B H 0.322328 0.265394 0.581787 0.088 Uiso 1 1 calc R U . . .
H29C H 0.277704 0.143514 0.522235 0.088 Uiso 1 1 calc R U . . .
C30 C 0.2740(5) 0.6385(14) 0.5761(4) 0.075(4) Uani 1 1 d . . . . .
H30A H 0.287763 0.711410 0.547170 0.112 Uiso 1 1 calc R U . . .
H30B H 0.246498 0.727798 0.582283 0.112 Uiso 1 1 calc R U . . .
H30C H 0.303693 0.613427 0.617908 0.112 Uiso 1 1 calc R U . . .
Br1A Br 0.43347(5) 0.89934(14) 0.11784(5) 0.0551(3) Uani 1 1 d . . . . .
C1A C 0.4546(4) 0.4450(12) 0.1777(4) 0.041(2) Uani 1 1 d . . . . .
C2A C 0.4242(4) 0.4070(12) 0.2026(4) 0.042(2) Uani 1 1 d . . . . .
C11A C 0.4889(4) 0.4969(12) 0.1442(4) 0.036(2) Uani 1 1 d . . . . .
C12A C 0.4834(4) 0.6968(12) 0.1126(4) 0.040(2) Uani 1 1 d . . . . .
C13A C 0.5132(4) 0.7435(13) 0.0765(4) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.508805 0.878284 0.055619 0.050 Uiso 1 1 calc R U . . .
C14A C 0.5498(4) 0.5963(12) 0.0700(4) 0.035(2) Uani 1 1 d . . . . .
C15A C 0.5796(4) 0.6353(13) 0.0317(4) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.575588 0.768651 0.010165 0.051 Uiso 1 1 calc R U . . .
C16A C 0.6141(4) 0.4854(14) 0.0247(4) 0.046(2) Uani 1 1 d . . . . .
H16A H 0.633568 0.514960 -0.001580 0.055 Uiso 1 1 calc R U . . .
C17A C 0.6206(4) 0.2892(14) 0.0565(4) 0.047(2) Uani 1 1 d . . . . .
H17A H 0.644643 0.186115 0.051786 0.057 Uiso 1 1 calc R U . . .
C18A C 0.5928(4) 0.2430(13) 0.0945(4) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.597846 0.109051 0.115915 0.051 Uiso 1 1 calc R U . . .
C19A C 0.5563(4) 0.3950(12) 0.1018(4) 0.038(2) Uani 1 1 d . . . . .
C20A C 0.5253(4) 0.3510(13) 0.1390(4) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.529688 0.217769 0.160724 0.049 Uiso 1 1 calc R U . . .
C21A C 0.3830(4) 0.3676(12) 0.2270(4) 0.035(2) Uani 1 1 d . . . . .
C22A C 0.3758(4) 0.1631(13) 0.2482(4) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.399121 0.049681 0.247832 0.049 Uiso 1 1 calc R U . . .
C23A C 0.3350(4) 0.1261(12) 0.2695(4) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.331052 -0.013413 0.283748 0.046 Uiso 1 1 calc R U . . .
C24A C 0.2996(4) 0.2848(11) 0.2710(3) 0.0308(19) Uani 1 1 d . . . . .
C25A C 0.3075(4) 0.4893(12) 0.2512(4) 0.042(2) Uani 1 1 d . . . . .
H25A H 0.284483 0.602938 0.252200 0.050 Uiso 1 1 calc R U . . .
C26A C 0.3490(4) 0.5284(12) 0.2302(4) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.353903 0.669276 0.217694 0.053 Uiso 1 1 calc R U . . .
C27A C 0.2535(4) 0.2486(12) 0.2934(4) 0.035(2) Uani 1 1 d . . . . .
C28A C 0.2684(5) 0.3607(14) 0.3593(4) 0.053(3) Uani 1 1 d . . . . .
H28D H 0.239331 0.339447 0.374615 0.079 Uiso 1 1 calc R U . . .
H28E H 0.301947 0.299806 0.390615 0.079 Uiso 1 1 calc R U . . .
H28F H 0.273298 0.513984 0.354477 0.079 Uiso 1 1 calc R U . . .
C29A C 0.2440(5) 0.0110(12) 0.3017(5) 0.061(3) Uani 1 1 d . . . . .
H29D H 0.214250 -0.004636 0.316060 0.092 Uiso 1 1 calc R U . . .
H29E H 0.234823 -0.062706 0.260305 0.092 Uiso 1 1 calc R U . . .
H29F H 0.276837 -0.051800 0.333894 0.092 Uiso 1 1 calc R U . . .
C30A C 0.2002(4) 0.3429(14) 0.2455(4) 0.052(2) Uani 1 1 d . . . . .
H30D H 0.171613 0.317154 0.261208 0.078 Uiso 1 1 calc R U . . .
H30E H 0.204479 0.497050 0.241358 0.078 Uiso 1 1 calc R U . . .
H30F H 0.190644 0.274602 0.203260 0.078 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 C12 1.883(9) . ?
C1 C2 1.190(11) . ?
C1 C11 1.445(11) . ?
C2 C21 1.426(11) . ?
C11 C20 1.370(11) . ?
C11 C12 1.425(10) . ?
C12 C13 1.363(10) . ?
C13 C14 1.426(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(11) . ?
C14 C19 1.426(10) . ?
C15 C16 1.369(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(10) . ?
C20 H20 0.9500 . ?
C21 C26 1.391(11) . ?
C21 C22 1.393(10) . ?
C22 C23 1.401(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(10) . ?
C24 C27 1.530(12) . ?
C25 C26 1.397(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.528(11) . ?
C27 C29 1.528(12) . ?
C27 C30 1.537(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Br1A C12A 1.886(9) . ?
C1A C2A 1.184(12) . ?
C1A C11A 1.442(12) . ?
C2A C21A 1.439(12) . ?
C11A C20A 1.376(12) . ?
C11A C12A 1.418(11) . ?
C12A C13A 1.380(11) . ?
C13A C14A 1.398(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.408(11) . ?
C14A C19A 1.426(10) . ?
C15A C16A 1.373(12) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.397(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.369(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.423(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.423(11) . ?
C20A H20A 0.9500 . ?
C21A C26A 1.383(12) . ?
C21A C22A 1.405(10) . ?
C22A C23A 1.381(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.387(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.398(10) . ?
C24A C27A 1.530(11) . ?
C25A C26A 1.395(12) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C29A 1.532(11) . ?
C27A C30A 1.535(12) . ?
C27A C28A 1.545(10) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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 C1 C11 174.8(10) . . ?
C1 C2 C21 176.3(10) . . ?
C20 C11 C12 118.5(7) . . ?
C20 C11 C1 122.1(7) . . ?
C12 C11 C1 119.2(8) . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 Br1 119.1(6) . . ?
C11 C12 Br1 119.9(6) . . ?
C12 C13 C14 121.0(7) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C19 119.4(8) . . ?
C15 C14 C13 122.4(7) . . ?
C19 C14 C13 118.2(7) . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.1(8) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.3(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.2(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 122.8(7) . . ?
C20 C19 C14 119.0(7) . . ?
C18 C19 C14 118.1(7) . . ?
C11 C20 C19 122.3(7) . . ?
C11 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C26 C21 C22 118.7(8) . . ?
C26 C21 C2 119.9(7) . . ?
C22 C21 C2 121.5(8) . . ?
C21 C22 C23 119.7(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 122.6(7) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 116.7(8) . . ?
C23 C24 C27 120.7(7) . . ?
C25 C24 C27 122.6(8) . . ?
C24 C25 C26 121.8(8) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 120.5(7) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C29 108.8(8) . . ?
C28 C27 C24 110.5(8) . . ?
C29 C27 C24 108.7(7) . . ?
C28 C27 C30 108.1(7) . . ?
C29 C27 C30 108.6(9) . . ?
C24 C27 C30 111.9(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2A C1A C11A 176.6(11) . . ?
C1A C2A C21A 174.2(11) . . ?
C20A C11A C12A 118.7(8) . . ?
C20A C11A C1A 121.3(7) . . ?
C12A C11A C1A 119.9(8) . . ?
C13A C12A C11A 120.8(8) . . ?
C13A C12A Br1A 119.3(6) . . ?
C11A C12A Br1A 119.9(7) . . ?
C12A C13A C14A 121.4(8) . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A H13A 119.3 . . ?
C13A C14A C15A 122.9(7) . . ?
C13A C14A C19A 118.7(8) . . ?
C15A C14A C19A 118.3(8) . . ?
C16A C15A C14A 121.7(8) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C15A C16A C17A 119.6(9) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C18A C17A C16A 121.1(9) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C19A 120.2(8) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A C20A 122.1(7) . . ?
C18A C19A C14A 119.0(8) . . ?
C20A C19A C14A 118.9(8) . . ?
C11A C20A C19A 121.6(7) . . ?
C11A C20A H20A 119.2 . . ?
C19A C20A H20A 119.2 . . ?
C26A C21A C22A 117.5(8) . . ?
C26A C21A C2A 121.4(7) . . ?
C22A C21A C2A 121.0(8) . . ?
C23A C22A C21A 120.4(8) . . ?
C23A C22A H22A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C22A C23A C24A 122.5(7) . . ?
C22A C23A H23A 118.7 . . ?
C24A C23A H23A 118.7 . . ?
C23A C24A C25A 117.0(8) . . ?
C23A C24A C27A 123.9(7) . . ?
C25A C24A C27A 119.1(7) . . ?
C26A C25A C24A 120.8(8) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C21A C26A C25A 121.7(7) . . ?
C21A C26A H26A 119.1 . . ?
C25A C26A H26A 119.1 . . ?
C24A C27A C29A 112.3(7) . . ?
C24A C27A C30A 111.5(7) . . ?
C29A C27A C30A 107.7(8) . . ?
C24A C27A C28A 108.1(7) . . ?
C29A C27A C28A 108.5(7) . . ?
C30A C27A C28A 108.7(7) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C20 C11 C12 C13 1.5(13) . . . . ?
C1 C11 C12 C13 177.0(8) . . . . ?
C20 C11 C12 Br1 -176.5(6) . . . . ?
C1 C11 C12 Br1 -0.9(11) . . . . ?
C11 C12 C13 C14 -2.3(13) . . . . ?
Br1 C12 C13 C14 175.7(7) . . . . ?
C12 C13 C14 C15 -176.9(9) . . . . ?
C12 C13 C14 C19 2.1(13) . . . . ?
C19 C14 C15 C16 -1.2(14) . . . . ?
C13 C14 C15 C16 177.8(9) . . . . ?
C14 C15 C16 C17 1.0(15) . . . . ?
C15 C16 C17 C18 -0.6(15) . . . . ?
C16 C17 C18 C19 0.3(15) . . . . ?
C17 C18 C19 C20 -177.4(9) . . . . ?
C17 C18 C19 C14 -0.4(14) . . . . ?
C15 C14 C19 C20 178.0(8) . . . . ?
C13 C14 C19 C20 -1.0(13) . . . . ?
C15 C14 C19 C18 0.8(13) . . . . ?
C13 C14 C19 C18 -178.1(8) . . . . ?
C12 C11 C20 C19 -0.5(13) . . . . ?
C1 C11 C20 C19 -175.9(9) . . . . ?
C18 C19 C20 C11 177.3(9) . . . . ?
C14 C19 C20 C11 0.3(13) . . . . ?
C26 C21 C22 C23 -1.3(13) . . . . ?
C2 C21 C22 C23 177.4(8) . . . . ?
C21 C22 C23 C24 0.7(14) . . . . ?
C22 C23 C24 C25 0.0(13) . . . . ?
C22 C23 C24 C27 -177.1(8) . . . . ?
C23 C24 C25 C26 0.0(13) . . . . ?
C27 C24 C25 C26 177.1(9) . . . . ?
C22 C21 C26 C25 1.4(13) . . . . ?
C2 C21 C26 C25 -177.4(9) . . . . ?
C24 C25 C26 C21 -0.7(14) . . . . ?
C23 C24 C27 C28 -45.7(11) . . . . ?
C25 C24 C27 C28 137.3(9) . . . . ?
C23 C24 C27 C29 73.6(11) . . . . ?
C25 C24 C27 C29 -103.3(10) . . . . ?
C23 C24 C27 C30 -166.4(8) . . . . ?
C25 C24 C27 C30 16.7(12) . . . . ?
C20A C11A C12A C13A 1.0(13) . . . . ?
C1A C11A C12A C13A -175.4(8) . . . . ?
C20A C11A C12A Br1A 179.3(6) . . . . ?
C1A C11A C12A Br1A 2.9(11) . . . . ?
C11A C12A C13A C14A -0.2(13) . . . . ?
Br1A C12A C13A C14A -178.5(7) . . . . ?
C12A C13A C14A C15A 177.7(8) . . . . ?
C12A C13A C14A C19A -0.4(13) . . . . ?
C13A C14A C15A C16A -178.1(9) . . . . ?
C19A C14A C15A C16A -0.1(13) . . . . ?
C14A C15A C16A C17A -0.4(14) . . . . ?
C15A C16A C17A C18A 0.3(14) . . . . ?
C16A C17A C18A C19A 0.4(14) . . . . ?
C17A C18A C19A C20A 177.8(9) . . . . ?
C17A C18A C19A C14A -0.9(13) . . . . ?
C13A C14A C19A C18A 178.9(8) . . . . ?
C15A C14A C19A C18A 0.7(12) . . . . ?
C13A C14A C19A C20A 0.1(12) . . . . ?
C15A C14A C19A C20A -178.0(8) . . . . ?
C12A C11A C20A C19A -1.2(13) . . . . ?
C1A C11A C20A C19A 175.1(8) . . . . ?
C18A C19A C20A C11A -178.0(8) . . . . ?
C14A C19A C20A C11A 0.7(13) . . . . ?
C26A C21A C22A C23A 1.8(13) . . . . ?
C2A C21A C22A C23A -177.9(9) . . . . ?
C21A C22A C23A C24A 0.2(14) . . . . ?
C22A C23A C24A C25A -1.6(13) . . . . ?
C22A C23A C24A C27A 179.2(8) . . . . ?
C23A C24A C25A C26A 1.0(13) . . . . ?
C27A C24A C25A C26A -179.7(8) . . . . ?
C22A C21A C26A C25A -2.4(14) . . . . ?
C2A C21A C26A C25A 177.3(9) . . . . ?
C24A C25A C26A C21A 1.0(15) . . . . ?
C23A C24A C27A C29A -11.1(12) . . . . ?
C25A C24A C27A C29A 169.8(8) . . . . ?
C23A C24A C27A C30A -132.0(9) . . . . ?
C25A C24A C27A C30A 48.9(10) . . . . ?
C23A C24A C27A C28A 108.6(9) . . . . ?
C25A C24A C27A C28A -70.6(9) . . . . ?

_refine_diff_density_max         1.261
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.134


