# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Mes_FL
_database_code_depnum_ccdc_archive 'CCDC 2529534'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2026-02-07 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Mes_FL              
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.09 Note
RESPONSE: Due to experimental limitations. Not significant for the structure refinement.
;
# Added during the CSD deposition process: Saturday 07 February 2026 08:57 AM
# end Validation Reply Form

_audit_creation_date             2026-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C45 H41 B N2), C6 H12'
_chemical_formula_sum            'C96 H94 B2 N4'
_chemical_formula_weight         1325.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   14.271(3)
_cell_length_b                   15.990(3)
_cell_length_c                   33.520(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7649(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25112
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2832
_exptl_crystal_preparation       Loop
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.188
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            61057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.094
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9262
	          2theta: -20.0639
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9262
	          2theta: -20.0639
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                15278
_reflns_number_total             17527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 5279 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         17527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5C(H5CA,H5CB), C4C(H4CA,H4CB)
2.b Aromatic/amide H refined with riding coordinates:
 C35B(H35B), C2A(H2A), C27A(H27A), C2B(H2B), C35A(H35A), C36B(H36B),
 C27B(H27B), C14B(H14B), C15B(H15B), C44B(H44B), C18B(H18B), C45B(H45B),
 C45A(H45A), C15A(H15A), C36A(H36A), C5B(H5B), C38B(H38B), C20A(H20A),
 C11B(H11B), C37A(H37A), C37B(H37B), C6B(H6B), C18A(H18A), C29B(H29B),
 C29A(H29A), C44A(H44A), C38A(H38A), C9B(H9B), C12B(H12B), C7B(H7B), C20B(H20B),
  C13A(H13A), C42A(H42A), C12A(H12A), C11A(H11A), C14A(H14A), C5A(H5A),
 C43B(H43B), C13B(H13B), C43A(H43A), C8B(H8B), C42B(H42B), C9A(H9A), C8A(H8A),
 C6A(H6A), C7A(H7A), C3C(H3C), C2C(H2C)
2.c Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C31A(H31A,H31B,H31C), C24A(H24A,H24B,H24C), C31B(H31D,
 H31E,H31F), C33A(H33A,H33B,H33C), C22B(H22D,H22E,H22F), C24B(H24D,H24E,H24F),
 C33B(H33D,H33E,H33F), C32A(H32A,H32B,H32C), C23A(H23A,H23B,H23C), C23B(H23D,
 H23E,H23F), C32B(H32D,H32E,H32F), C1C(H1CA,H1CB,H1CC), C6C(H6CA,H6CB,H6CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.70034(16) 0.38506(13) 0.58978(6) 0.0240(4) Uani 1 1 d . . . . .
N2B N 0.74855(15) 0.48066(13) 0.34284(6) 0.0240(4) Uani 1 1 d . . . . .
N2A N 0.72852(15) 0.54121(13) 0.59529(6) 0.0243(4) Uani 1 1 d . . . . .
N1B N 0.58137(15) 0.52248(13) 0.32926(6) 0.0249(5) Uani 1 1 d . . . . .
C35B C 0.64465(19) 0.59134(17) 0.42287(8) 0.0274(6) Uani 1 1 d . . . . .
H35B H 0.610211 0.541273 0.427102 0.033 Uiso 1 1 calc R U . . .
C17A C 0.6038(2) 0.26523(16) 0.61112(8) 0.0268(5) Uani 1 1 d . . . . .
C25A C 0.72430(18) 0.61570(16) 0.61996(8) 0.0244(5) Uani 1 1 d . . . . .
C34B C 0.68031(18) 0.60852(16) 0.38516(8) 0.0241(5) Uani 1 1 d . . . . .
C39B C 0.72925(18) 0.68433(16) 0.38012(8) 0.0262(5) Uani 1 1 d . . . . .
C41A C 0.4855(2) 0.51833(16) 0.59022(9) 0.0291(6) Uani 1 1 d . . . . .
C16A C 0.68804(19) 0.30930(15) 0.61302(8) 0.0243(5) Uani 1 1 d . . . . .
C25B C 0.82128(19) 0.47071(16) 0.37282(8) 0.0255(5) Uani 1 1 d . . . . .
C26A C 0.77416(19) 0.61666(17) 0.65588(8) 0.0273(6) Uani 1 1 d . . . . .
C26B C 0.8018(2) 0.42321(17) 0.40686(8) 0.0283(6) Uani 1 1 d . . . . .
C3A C 0.78966(19) 0.53508(16) 0.56520(8) 0.0258(5) Uani 1 1 d . . . . .
C2A C 0.7990(2) 0.45871(16) 0.54513(8) 0.0293(6) Uani 1 1 d . . . . .
H2A H 0.830917 0.457788 0.520269 0.035 Uiso 1 1 calc R U . . .
C27A C 0.7679(2) 0.68704(17) 0.68046(8) 0.0302(6) Uani 1 1 d . . . . .
H27A H 0.802325 0.688085 0.704711 0.036 Uiso 1 1 calc R U . . .
C19A C 0.6678(2) 0.16180(17) 0.65712(9) 0.0329(6) Uani 1 1 d . . . . .
C2B C 0.66779(19) 0.43715(17) 0.28490(8) 0.0291(6) Uani 1 1 d . . . . .
H2B H 0.673124 0.415721 0.258565 0.035 Uiso 1 1 calc R U . . .
C34A C 0.59109(19) 0.47243(16) 0.64035(8) 0.0265(5) Uani 1 1 d . . . . .
C35A C 0.6129(2) 0.44747(17) 0.67923(8) 0.0303(6) Uani 1 1 d . . . . .
H35A H 0.673470 0.425825 0.684859 0.036 Uiso 1 1 calc R U . . .
C1B C 0.58354(19) 0.47281(16) 0.29704(8) 0.0265(5) Uani 1 1 d . . . . .
C36B C 0.6586(2) 0.64632(18) 0.45455(8) 0.0313(6) Uani 1 1 d . . . . .
H36B H 0.633863 0.633529 0.480152 0.038 Uiso 1 1 calc R U . . .
C30A C 0.67155(19) 0.68522(16) 0.60821(8) 0.0272(5) Uani 1 1 d . . . . .
C10B C 0.82042(19) 0.37113(17) 0.30009(8) 0.0278(6) Uani 1 1 d . . . . .
C16B C 0.49705(18) 0.53258(17) 0.35244(8) 0.0260(5) Uani 1 1 d . . . . .
C30B C 0.90882(19) 0.50835(17) 0.36750(8) 0.0293(6) Uani 1 1 d . . . . .
C21A C 0.76159(19) 0.28176(16) 0.63724(8) 0.0267(5) Uani 1 1 d . . . . .
C27B C 0.8713(2) 0.41436(18) 0.43581(8) 0.0338(6) Uani 1 1 d . . . . .
H27B H 0.858809 0.381135 0.458700 0.041 Uiso 1 1 calc R U . . .
C14B C 0.9279(2) 0.3229(2) 0.24949(10) 0.0381(7) Uani 1 1 d . . . . .
H14B H 0.956169 0.329878 0.224061 0.046 Uiso 1 1 calc R U . . .
C3B C 0.74557(19) 0.43211(16) 0.31085(8) 0.0246(5) Uani 1 1 d . . . . .
C39A C 0.5002(2) 0.50214(16) 0.63309(8) 0.0291(6) Uani 1 1 d . . . . .
C10A C 0.85085(19) 0.60439(16) 0.55073(8) 0.0279(6) Uani 1 1 d . . . . .
C15B C 0.8603(2) 0.37874(18) 0.26223(9) 0.0313(6) Uani 1 1 d . . . . .
H15B H 0.840863 0.422717 0.245076 0.038 Uiso 1 1 calc R U . . .
C40B C 0.72267(18) 0.63077(16) 0.31395(8) 0.0257(5) Uani 1 1 d . . . . .
C28A C 0.7127(2) 0.75559(17) 0.67044(9) 0.0317(6) Uani 1 1 d . . . . .
C1A C 0.76327(19) 0.38405(16) 0.56021(8) 0.0270(5) Uani 1 1 d . . . . .
C40A C 0.56507(18) 0.49406(15) 0.56798(8) 0.0258(5) Uani 1 1 d . . . . .
C44B C 0.7911(2) 0.7024(2) 0.25705(9) 0.0381(7) Uani 1 1 d . . . . .
H44B H 0.802473 0.705130 0.229157 0.046 Uiso 1 1 calc R U . . .
C18B C 0.38110(19) 0.6207(2) 0.38215(8) 0.0332(6) Uani 1 1 d . . . . .
H18B H 0.354559 0.674657 0.385719 0.040 Uiso 1 1 calc R U . . .
C21B C 0.4564(2) 0.46249(18) 0.37080(8) 0.0309(6) Uani 1 1 d . . . . .
C45B C 0.7396(2) 0.63588(18) 0.27284(9) 0.0326(6) Uani 1 1 d . . . . .
H45B H 0.715855 0.593803 0.255569 0.039 Uiso 1 1 calc R U . . .
C17B C 0.45885(19) 0.61220(17) 0.35760(8) 0.0276(6) Uani 1 1 d . . . . .
C45A C 0.5598(2) 0.50090(17) 0.52629(9) 0.0312(6) Uani 1 1 d . . . . .
H45A H 0.611117 0.483032 0.510385 0.037 Uiso 1 1 calc R U . . .
C15A C 0.8585(2) 0.61417(19) 0.50923(9) 0.0343(6) Uani 1 1 d . . . . .
H15A H 0.824221 0.578150 0.492048 0.041 Uiso 1 1 calc R U . . .
C28B C 0.9581(2) 0.4527(2) 0.43215(9) 0.0377(7) Uani 1 1 d . . . . .
C36A C 0.5471(2) 0.45386(19) 0.70995(9) 0.0371(7) Uani 1 1 d . . . . .
H36A H 0.562808 0.436235 0.736173 0.045 Uiso 1 1 calc R U . . .
C5B C 0.4318(2) 0.51667(19) 0.26654(9) 0.0352(7) Uani 1 1 d . . . . .
H5B H 0.441134 0.570875 0.277438 0.042 Uiso 1 1 calc R U . . .
C38B C 0.7436(2) 0.73903(18) 0.41150(9) 0.0338(6) Uani 1 1 d . . . . .
H38B H 0.777319 0.789506 0.407388 0.041 Uiso 1 1 calc R U . . .
C20A C 0.7493(2) 0.20765(17) 0.65898(8) 0.0307(6) Uani 1 1 d . . . . .
H20A H 0.798875 0.188457 0.675537 0.037 Uiso 1 1 calc R U . . .
C41B C 0.75654(18) 0.69662(16) 0.33810(9) 0.0275(6) Uani 1 1 d . . . . .
C11B C 0.8488(2) 0.30579(18) 0.32455(9) 0.0364(7) Uani 1 1 d . . . . .
H11B H 0.822743 0.300106 0.350495 0.044 Uiso 1 1 calc R U . . .
C4B C 0.4968(2) 0.45412(18) 0.27402(8) 0.0299(6) Uani 1 1 d . . . . .
C37A C 0.4592(2) 0.48581(19) 0.70212(9) 0.0405(7) Uani 1 1 d . . . . .
H37A H 0.415096 0.491611 0.723155 0.049 Uiso 1 1 calc R U . . .
C37B C 0.7087(2) 0.72004(18) 0.44872(9) 0.0361(7) Uani 1 1 d . . . . .
H37B H 0.718841 0.757204 0.470411 0.043 Uiso 1 1 calc R U . . .
C6B C 0.3531(2) 0.5010(2) 0.24328(9) 0.0397(7) Uani 1 1 d . . . . .
H6B H 0.309016 0.544301 0.238362 0.048 Uiso 1 1 calc R U . . .
C18A C 0.5960(2) 0.19096(17) 0.63317(9) 0.0326(6) Uani 1 1 d . . . . .
H18A H 0.539515 0.159690 0.631591 0.039 Uiso 1 1 calc R U . . .
C29B C 0.9746(2) 0.49879(19) 0.39793(9) 0.0351(6) Uani 1 1 d . . . . .
H29B H 1.033853 0.525251 0.395004 0.042 Uiso 1 1 calc R U . . .
C29A C 0.6663(2) 0.75335(16) 0.63433(9) 0.0315(6) Uani 1 1 d . . . . .
H29A H 0.629239 0.800125 0.626869 0.038 Uiso 1 1 calc R U . . .
C22A C 0.5218(2) 0.29405(19) 0.58642(9) 0.0354(7) Uani 1 1 d . . . . .
H22A H 0.544684 0.319575 0.561694 0.053 Uiso 1 1 calc R U . . .
H22B H 0.485431 0.335289 0.601528 0.053 Uiso 1 1 calc R U . . .
H22C H 0.481876 0.246046 0.579970 0.053 Uiso 1 1 calc R U . . .
C44A C 0.4802(2) 0.53356(19) 0.50792(9) 0.0372(7) Uani 1 1 d . . . . .
H44A H 0.477813 0.538357 0.479692 0.045 Uiso 1 1 calc R U . . .
C19B C 0.3409(2) 0.5534(2) 0.40159(9) 0.0384(7) Uani 1 1 d . . . . .
C38A C 0.4349(2) 0.50955(19) 0.66360(10) 0.0389(7) Uani 1 1 d . . . . .
H38A H 0.374036 0.530714 0.658187 0.047 Uiso 1 1 calc R U . . .
C9B C 0.4816(2) 0.37519(19) 0.25779(9) 0.0358(7) Uani 1 1 d . . . . .
H9B H 0.525294 0.331519 0.262620 0.043 Uiso 1 1 calc R U . . .
C12B C 0.9151(2) 0.24871(19) 0.31121(10) 0.0394(7) Uani 1 1 d . . . . .
H12B H 0.933682 0.203753 0.327966 0.047 Uiso 1 1 calc R U . . .
C7B C 0.3390(2) 0.4225(2) 0.22735(10) 0.0439(8) Uani 1 1 d . . . . .
H7B H 0.285275 0.411839 0.211439 0.053 Uiso 1 1 calc R U . . .
C20B C 0.3783(2) 0.4751(2) 0.39521(9) 0.0376(7) Uani 1 1 d . . . . .
H20B H 0.350139 0.428216 0.407808 0.045 Uiso 1 1 calc R U . . .
C13A C 0.9669(2) 0.7268(2) 0.51750(10) 0.0415(7) Uani 1 1 d . . . . .
H13A H 1.005584 0.769099 0.506350 0.050 Uiso 1 1 calc R U . . .
C42A C 0.4059(2) 0.55034(19) 0.57185(10) 0.0383(7) Uani 1 1 d . . . . .
H42A H 0.353024 0.566109 0.587325 0.046 Uiso 1 1 calc R U . . .
C31A C 0.8383(2) 0.54635(19) 0.66799(9) 0.0361(7) Uani 1 1 d . . . . .
H31A H 0.871247 0.525093 0.644421 0.054 Uiso 1 1 calc R U . . .
H31B H 0.801391 0.501223 0.679990 0.054 Uiso 1 1 calc R U . . .
H31C H 0.884097 0.566982 0.687434 0.054 Uiso 1 1 calc R U . . .
C12A C 0.9621(2) 0.7164(2) 0.55837(10) 0.0418(8) Uani 1 1 d . . . . .
H12A H 0.998900 0.750954 0.575276 0.050 Uiso 1 1 calc R U . . .
C24A C 0.8533(2) 0.32777(18) 0.64125(10) 0.0366(7) Uani 1 1 d . . . . .
H24A H 0.902704 0.296438 0.627513 0.055 Uiso 1 1 calc R U . . .
H24B H 0.869313 0.333328 0.669555 0.055 Uiso 1 1 calc R U . . .
H24C H 0.847465 0.383456 0.629294 0.055 Uiso 1 1 calc R U . . .
C11A C 0.9044(2) 0.65645(19) 0.57493(9) 0.0353(7) Uani 1 1 d . . . . .
H11A H 0.901294 0.650658 0.603100 0.042 Uiso 1 1 calc R U . . .
C14A C 0.9150(2) 0.6753(2) 0.49309(10) 0.0400(7) Uani 1 1 d . . . . .
H14A H 0.918211 0.682002 0.464965 0.048 Uiso 1 1 calc R U . . .
C4A C 0.7977(2) 0.30465(17) 0.54246(9) 0.0338(6) Uani 1 1 d . . . . .
C31B C 0.7097(2) 0.3793(2) 0.41274(9) 0.0369(7) Uani 1 1 d . . . . .
H31D H 0.703226 0.334719 0.392849 0.055 Uiso 1 1 calc R U . . .
H31E H 0.658392 0.419446 0.409625 0.055 Uiso 1 1 calc R U . . .
H31F H 0.707522 0.354990 0.439566 0.055 Uiso 1 1 calc R U . . .
C5A C 0.7351(3) 0.24659(19) 0.52661(10) 0.0453(8) Uani 1 1 d . . . . .
H5A H 0.669564 0.254736 0.529769 0.054 Uiso 1 1 calc R U . . .
C43B C 0.8257(2) 0.76427(19) 0.28170(10) 0.0405(7) Uani 1 1 d . . . . .
H43B H 0.861910 0.808469 0.270729 0.049 Uiso 1 1 calc R U . . .
C33A C 0.6252(2) 0.69264(18) 0.56809(9) 0.0362(7) Uani 1 1 d . . . . .
H33A H 0.563951 0.665057 0.568856 0.054 Uiso 1 1 calc R U . . .
H33B H 0.664620 0.665849 0.547829 0.054 Uiso 1 1 calc R U . . .
H33C H 0.616976 0.751855 0.561418 0.054 Uiso 1 1 calc R U . . .
C13B C 0.9544(2) 0.25691(19) 0.27364(10) 0.0391(7) Uani 1 1 d . . . . .
H13B H 0.999269 0.217433 0.264503 0.047 Uiso 1 1 calc R U . . .
C22B C 0.4976(2) 0.68808(17) 0.33673(9) 0.0327(6) Uani 1 1 d . . . . .
H22D H 0.546161 0.713770 0.353355 0.049 Uiso 1 1 calc R U . . .
H22E H 0.447019 0.728462 0.332177 0.049 Uiso 1 1 calc R U . . .
H22F H 0.524686 0.671406 0.311078 0.049 Uiso 1 1 calc R U . . .
C43A C 0.4045(2) 0.55902(19) 0.53073(10) 0.0407(7) Uani 1 1 d . . . . .
H43A H 0.351142 0.582648 0.518078 0.049 Uiso 1 1 calc R U . . .
C24B C 0.4925(2) 0.37523(18) 0.36476(10) 0.0382(7) Uani 1 1 d . . . . .
H24D H 0.456878 0.348061 0.343380 0.057 Uiso 1 1 calc R U . . .
H24E H 0.485128 0.343318 0.389527 0.057 Uiso 1 1 calc R U . . .
H24F H 0.558896 0.377339 0.357440 0.057 Uiso 1 1 calc R U . . .
C33B C 0.9355(2) 0.5556(2) 0.33075(9) 0.0365(7) Uani 1 1 d . . . . .
H33D H 0.915853 0.614093 0.333453 0.055 Uiso 1 1 calc R U . . .
H33E H 0.904577 0.530646 0.307535 0.055 Uiso 1 1 calc R U . . .
H33F H 1.003612 0.553196 0.327175 0.055 Uiso 1 1 calc R U . . .
C8B C 0.4023(2) 0.3599(2) 0.23439(10) 0.0413(7) Uani 1 1 d . . . . .
H8B H 0.392357 0.305893 0.223350 0.050 Uiso 1 1 calc R U . . .
C42B C 0.8080(2) 0.76247(18) 0.32212(10) 0.0358(7) Uani 1 1 d . . . . .
H42B H 0.830809 0.805792 0.338908 0.043 Uiso 1 1 calc R U . . .
C32A C 0.7085(3) 0.83097(19) 0.69725(10) 0.0459(8) Uani 1 1 d . . . . .
H32A H 0.644135 0.852239 0.698116 0.069 Uiso 1 1 calc R U . . .
H32B H 0.750220 0.874537 0.686882 0.069 Uiso 1 1 calc R U . . .
H32C H 0.728404 0.815237 0.724203 0.069 Uiso 1 1 calc R U . . .
C9A C 0.8934(2) 0.2897(2) 0.53868(10) 0.0432(8) Uani 1 1 d . . . . .
H9A H 0.936965 0.328371 0.549553 0.052 Uiso 1 1 calc R U . . .
C23A C 0.6569(3) 0.0819(2) 0.68058(11) 0.0498(9) Uani 1 1 d . . . . .
H23A H 0.701382 0.081814 0.702866 0.075 Uiso 1 1 calc R U . . .
H23B H 0.669543 0.033999 0.663176 0.075 Uiso 1 1 calc R U . . .
H23C H 0.592879 0.078124 0.690942 0.075 Uiso 1 1 calc R U . . .
C8A C 0.9256(3) 0.2187(2) 0.51913(12) 0.0581(11) Uani 1 1 d . . . . .
H8A H 0.990986 0.208429 0.517077 0.070 Uiso 1 1 calc R U . . .
C6A C 0.7677(3) 0.1773(2) 0.50635(12) 0.0625(11) Uani 1 1 d . . . . .
H6A H 0.724602 0.139062 0.494801 0.075 Uiso 1 1 calc R U . . .
B1A B 0.6494(2) 0.46961(18) 0.59873(9) 0.0237(6) Uani 1 1 d . . . . .
C7A C 0.8629(4) 0.1634(2) 0.50280(13) 0.0673(13) Uani 1 1 d . . . . .
H7A H 0.885022 0.115371 0.489009 0.081 Uiso 1 1 calc R U . . .
B1B B 0.6784(2) 0.55933(19) 0.34318(9) 0.0247(6) Uani 1 1 d . . . . .
C23B C 0.2574(2) 0.5657(3) 0.42877(12) 0.0604(11) Uani 1 1 d . . . . .
H23D H 0.252780 0.518327 0.447238 0.091 Uiso 1 1 calc R U . . .
H23E H 0.200126 0.569013 0.412710 0.091 Uiso 1 1 calc R U . . .
H23F H 0.265139 0.617564 0.443963 0.091 Uiso 1 1 calc R U . . .
C32B C 1.0330(3) 0.4405(3) 0.46346(11) 0.0584(10) Uani 1 1 d . . . . .
H32D H 1.083296 0.405604 0.452577 0.088 Uiso 1 1 calc R U . . .
H32E H 1.005718 0.413017 0.486868 0.088 Uiso 1 1 calc R U . . .
H32F H 1.058516 0.495020 0.471251 0.088 Uiso 1 1 calc R U . . .
C1C C 0.1370(5) 0.5519(4) 0.5480(2) 0.1018(19) Uani 1 1 d . . . . .
H1CA H 0.088410 0.570826 0.529484 0.153 Uiso 1 1 calc R U . . .
H1CB H 0.184131 0.519361 0.533450 0.153 Uiso 1 1 calc R U . . .
H1CC H 0.167010 0.600458 0.560462 0.153 Uiso 1 1 calc R U . . .
C6C C 0.1310(5) 0.3022(4) 0.6906(2) 0.116(2) Uani 1 1 d . . . . .
H6CA H 0.102117 0.254810 0.676670 0.174 Uiso 1 1 calc R U . . .
H6CB H 0.082425 0.334315 0.704431 0.174 Uiso 1 1 calc R U . . .
H6CC H 0.176689 0.281378 0.709997 0.174 Uiso 1 1 calc R U . . .
C5C C 0.1830(6) 0.3612(5) 0.6588(2) 0.129(3) Uani 1 1 d . . . . .
H5CA H 0.219418 0.405150 0.672639 0.154 Uiso 1 1 calc R U . . .
H5CB H 0.226312 0.327931 0.642051 0.154 Uiso 1 1 calc R U . . .
C3C C 0.1553(7) 0.4558(6) 0.6036(3) 0.156(4) Uani 1 1 d . . . . .
H3C H 0.221114 0.462351 0.600681 0.188 Uiso 1 1 calc R U . . .
C2C C 0.0921(7) 0.4964(7) 0.5807(3) 0.200(5) Uani 1 1 d . . . . .
H2C H 0.026365 0.491482 0.584392 0.240 Uiso 1 1 calc R U . . .
C4C C 0.1108(6) 0.3984(6) 0.6345(3) 0.162(4) Uani 1 1 d . . . . .
H4CA H 0.067269 0.430840 0.651487 0.194 Uiso 1 1 calc R U . . .
H4CB H 0.074460 0.354001 0.620871 0.194 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
N1A C16A 1.451(3) . ?
N1A C1A 1.338(3) . ?
N1A B1A 1.564(4) . ?
N2B C25B 1.454(3) . ?
N2B C3B 1.324(3) . ?
N2B B1B 1.608(4) . ?
N2A C25A 1.451(3) . ?
N2A C3A 1.337(3) . ?
N2A B1A 1.612(4) . ?
N1B C1B 1.341(3) . ?
N1B C16B 1.441(3) . ?
N1B B1B 1.575(4) . ?
C35B H35B 0.9500 . ?
C35B C34B 1.390(4) . ?
C35B C36B 1.393(4) . ?
C17A C16A 1.395(4) . ?
C17A C18A 1.403(4) . ?
C17A C22A 1.506(4) . ?
C25A C26A 1.399(4) . ?
C25A C30A 1.399(4) . ?
C34B C39B 1.409(4) . ?
C34B B1B 1.612(4) . ?
C39B C38B 1.383(4) . ?
C39B C41B 1.475(4) . ?
C41A C39A 1.475(4) . ?
C41A C40A 1.412(4) . ?
C41A C42A 1.390(4) . ?
C16A C21A 1.398(4) . ?
C25B C26B 1.399(4) . ?
C25B C30B 1.398(4) . ?
C26A C27A 1.398(4) . ?
C26A C31A 1.506(4) . ?
C26B C27B 1.394(4) . ?
C26B C31B 1.504(4) . ?
C3A C2A 1.400(4) . ?
C3A C10A 1.492(4) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.393(4) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.391(4) . ?
C19A C20A 1.377(4) . ?
C19A C18A 1.382(4) . ?
C19A C23A 1.507(4) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.392(4) . ?
C2B C3B 1.412(4) . ?
C34A C35A 1.398(4) . ?
C34A C39A 1.403(4) . ?
C34A B1A 1.625(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.398(4) . ?
C1B C4B 1.489(4) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.393(4) . ?
C30A C29A 1.400(4) . ?
C30A C33A 1.503(4) . ?
C10B C3B 1.491(4) . ?
C10B C15B 1.396(4) . ?
C10B C11B 1.389(4) . ?
C16B C21B 1.404(4) . ?
C16B C17B 1.396(4) . ?
C30B C29B 1.395(4) . ?
C30B C33B 1.495(4) . ?
C21A C20A 1.402(4) . ?
C21A C24A 1.507(4) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.388(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.381(4) . ?
C14B C13B 1.383(5) . ?
C39A C38A 1.388(4) . ?
C10A C15A 1.404(4) . ?
C10A C11A 1.391(4) . ?
C15B H15B 0.9500 . ?
C40B C45B 1.402(4) . ?
C40B C41B 1.413(4) . ?
C40B B1B 1.632(4) . ?
C28A C29A 1.380(4) . ?
C28A C32A 1.505(4) . ?
C1A C4A 1.486(4) . ?
C40A C45A 1.404(4) . ?
C40A B1A 1.632(4) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.398(4) . ?
C44B C43B 1.379(5) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.388(4) . ?
C18B C19B 1.382(5) . ?
C21B C20B 1.397(4) . ?
C21B C24B 1.501(4) . ?
C45B H45B 0.9500 . ?
C17B C22B 1.506(4) . ?
C45A H45A 0.9500 . ?
C45A C44A 1.394(4) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.379(4) . ?
C28B C29B 1.383(4) . ?
C28B C32B 1.511(4) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.379(5) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.387(4) . ?
C5B C6B 1.390(4) . ?
C38B H38B 0.9500 . ?
C38B C37B 1.377(4) . ?
C20A H20A 0.9500 . ?
C41B C42B 1.391(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.389(4) . ?
C4B C9B 1.391(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.390(5) . ?
C37B H37B 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.378(5) . ?
C18A H18A 0.9500 . ?
C29B H29B 0.9500 . ?
C29A H29A 0.9500 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.384(5) . ?
C19B C20B 1.378(5) . ?
C19B C23B 1.513(4) . ?
C38A H38A 0.9500 . ?
C9B H9B 0.9500 . ?
C9B C8B 1.398(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.385(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.369(5) . ?
C20B H20B 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.382(5) . ?
C13A C14A 1.376(5) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.385(5) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C12A H12A 0.9500 . ?
C12A C11A 1.380(4) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C11A H11A 0.9500 . ?
C14A H14A 0.9500 . ?
C4A C5A 1.393(5) . ?
C4A C9A 1.392(5) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.381(5) . ?
C43B H43B 0.9500 . ?
C43B C42B 1.378(4) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C13B H13B 0.9500 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C43A H43A 0.9500 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C8B H8B 0.9500 . ?
C42B H42B 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.389(5) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.372(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.382(7) . ?
C7A H7A 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C2C 1.549(11) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C6C C5C 1.605(9) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C4C 1.442(10) . ?
C3C H3C 0.9500 . ?
C3C C2C 1.349(11) . ?
C3C C4C 1.522(10) . ?
C2C H2C 0.9500 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 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
C16A N1A B1A 124.2(2) . . ?
C1A N1A C16A 118.0(2) . . ?
C1A N1A B1A 117.7(2) . . ?
C25B N2B B1B 121.7(2) . . ?
C3B N2B C25B 121.2(2) . . ?
C3B N2B B1B 116.4(2) . . ?
C25A N2A B1A 120.9(2) . . ?
C3A N2A C25A 121.1(2) . . ?
C3A N2A B1A 117.3(2) . . ?
C1B N1B C16B 121.3(2) . . ?
C1B N1B B1B 116.1(2) . . ?
C16B N1B B1B 122.1(2) . . ?
C34B C35B H35B 119.5 . . ?
C34B C35B C36B 121.1(3) . . ?
C36B C35B H35B 119.5 . . ?
C16A C17A C18A 118.2(3) . . ?
C16A C17A C22A 122.7(2) . . ?
C18A C17A C22A 119.1(2) . . ?
C26A C25A N2A 118.6(2) . . ?
C26A C25A C30A 120.5(2) . . ?
C30A C25A N2A 120.9(2) . . ?
C35B C34B C39B 117.4(2) . . ?
C35B C34B B1B 133.7(2) . . ?
C39B C34B B1B 108.9(2) . . ?
C34B C39B C41B 111.1(2) . . ?
C38B C39B C34B 121.7(3) . . ?
C38B C39B C41B 127.1(2) . . ?
C40A C41A C39A 110.6(2) . . ?
C42A C41A C39A 127.7(3) . . ?
C42A C41A C40A 121.6(3) . . ?
C17A C16A N1A 120.1(2) . . ?
C17A C16A C21A 121.0(2) . . ?
C21A C16A N1A 118.9(2) . . ?
C26B C25B N2B 118.8(2) . . ?
C30B C25B N2B 120.2(2) . . ?
C30B C25B C26B 121.0(2) . . ?
C25A C26A C31A 122.2(2) . . ?
C27A C26A C25A 118.9(2) . . ?
C27A C26A C31A 118.8(2) . . ?
C25B C26B C31B 122.3(3) . . ?
C27B C26B C25B 118.8(3) . . ?
C27B C26B C31B 118.9(2) . . ?
N2A C3A C2A 119.2(2) . . ?
N2A C3A C10A 124.9(2) . . ?
C2A C3A C10A 115.8(2) . . ?
C3A C2A H2A 118.7 . . ?
C1A C2A C3A 122.6(2) . . ?
C1A C2A H2A 118.7 . . ?
C26A C27A H27A 119.0 . . ?
C28A C27A C26A 121.9(3) . . ?
C28A C27A H27A 119.0 . . ?
C20A C19A C18A 118.2(3) . . ?
C20A C19A C23A 120.9(3) . . ?
C18A C19A C23A 120.8(3) . . ?
C1B C2B H2B 119.3 . . ?
C1B C2B C3B 121.5(2) . . ?
C3B C2B H2B 119.3 . . ?
C35A C34A C39A 117.7(3) . . ?
C35A C34A B1A 132.7(2) . . ?
C39A C34A B1A 109.5(2) . . ?
C34A C35A H35A 119.5 . . ?
C34A C35A C36A 121.1(3) . . ?
C36A C35A H35A 119.5 . . ?
N1B C1B C2B 119.9(2) . . ?
N1B C1B C4B 121.1(2) . . ?
C2B C1B C4B 119.0(2) . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B C35B 120.0(3) . . ?
C37B C36B H36B 120.0 . . ?
C25A C30A C29A 118.1(2) . . ?
C25A C30A C33A 123.4(2) . . ?
C29A C30A C33A 118.4(2) . . ?
C15B C10B C3B 117.1(2) . . ?
C11B C10B C3B 123.9(3) . . ?
C11B C10B C15B 118.9(3) . . ?
C21B C16B N1B 119.4(2) . . ?
C17B C16B N1B 119.7(2) . . ?
C17B C16B C21B 120.8(2) . . ?
C25B C30B C33B 123.4(3) . . ?
C29B C30B C25B 117.5(2) . . ?
C29B C30B C33B 119.1(3) . . ?
C16A C21A C20A 118.3(3) . . ?
C16A C21A C24A 123.4(2) . . ?
C20A C21A C24A 118.3(2) . . ?
C26B C27B H27B 119.1 . . ?
C28B C27B C26B 121.9(3) . . ?
C28B C27B H27B 119.1 . . ?
C15B C14B H14B 119.9 . . ?
C15B C14B C13B 120.2(3) . . ?
C13B C14B H14B 119.9 . . ?
N2B C3B C2B 119.4(2) . . ?
N2B C3B C10B 123.8(2) . . ?
C2B C3B C10B 116.8(2) . . ?
C34A C39A C41A 111.1(2) . . ?
C38A C39A C41A 127.4(3) . . ?
C38A C39A C34A 121.4(3) . . ?
C15A C10A C3A 116.8(2) . . ?
C11A C10A C3A 125.2(3) . . ?
C11A C10A C15A 117.9(3) . . ?
C10B C15B H15B 119.7 . . ?
C14B C15B C10B 120.6(3) . . ?
C14B C15B H15B 119.7 . . ?
C45B C40B C41B 117.4(3) . . ?
C45B C40B B1B 134.2(2) . . ?
C41B C40B B1B 108.1(2) . . ?
C27A C28A C32A 120.7(3) . . ?
C29A C28A C27A 117.6(2) . . ?
C29A C28A C32A 121.7(3) . . ?
N1A C1A C2A 120.3(2) . . ?
N1A C1A C4A 121.9(2) . . ?
C2A C1A C4A 117.8(2) . . ?
C41A C40A B1A 109.0(2) . . ?
C45A C40A C41A 117.4(3) . . ?
C45A C40A B1A 133.4(2) . . ?
C45B C44B H44B 119.8 . . ?
C43B C44B H44B 119.8 . . ?
C43B C44B C45B 120.5(3) . . ?
C17B C18B H18B 118.8 . . ?
C19B C18B H18B 118.8 . . ?
C19B C18B C17B 122.3(3) . . ?
C16B C21B C24B 122.8(3) . . ?
C20B C21B C16B 118.1(3) . . ?
C20B C21B C24B 119.1(3) . . ?
C40B C45B H45B 119.8 . . ?
C44B C45B C40B 120.5(3) . . ?
C44B C45B H45B 119.8 . . ?
C16B C17B C22B 122.3(2) . . ?
C18B C17B C16B 118.3(3) . . ?
C18B C17B C22B 119.3(3) . . ?
C40A C45A H45A 119.6 . . ?
C44A C45A C40A 120.8(3) . . ?
C44A C45A H45A 119.6 . . ?
C10A C15A H15A 119.6 . . ?
C14A C15A C10A 120.9(3) . . ?
C14A C15A H15A 119.6 . . ?
C27B C28B C32B 120.9(3) . . ?
C29B C28B C27B 117.5(3) . . ?
C29B C28B C32B 121.6(3) . . ?
C35A C36A H36A 120.1 . . ?
C37A C36A C35A 119.9(3) . . ?
C37A C36A H36A 120.1 . . ?
C4B C5B H5B 119.6 . . ?
C4B C5B C6B 120.8(3) . . ?
C6B C5B H5B 119.6 . . ?
C39B C38B H38B 120.1 . . ?
C37B C38B C39B 119.7(3) . . ?
C37B C38B H38B 120.1 . . ?
C19A C20A C21A 122.1(3) . . ?
C19A C20A H20A 118.9 . . ?
C21A C20A H20A 118.9 . . ?
C40B C41B C39B 110.9(2) . . ?
C42B C41B C39B 127.5(3) . . ?
C42B C41B C40B 121.6(3) . . ?
C10B C11B H11B 119.9 . . ?
C10B C11B C12B 120.2(3) . . ?
C12B C11B H11B 119.9 . . ?
C5B C4B C1B 120.3(2) . . ?
C5B C4B C9B 118.6(3) . . ?
C9B C4B C1B 120.9(3) . . ?
C36A C37A H37A 119.8 . . ?
C36A C37A C38A 120.3(3) . . ?
C38A C37A H37A 119.8 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B C36B 120.0(3) . . ?
C38B C37B H37B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 119.9(3) . . ?
C7B C6B H6B 120.0 . . ?
C17A C18A H18A 118.9 . . ?
C19A C18A C17A 122.2(3) . . ?
C19A C18A H18A 118.9 . . ?
C30B C29B H29B 118.3 . . ?
C28B C29B C30B 123.3(3) . . ?
C28B C29B H29B 118.3 . . ?
C30A C29A H29A 118.5 . . ?
C28A C29A C30A 122.9(3) . . ?
C28A C29A H29A 118.5 . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C45A C44A H44A 119.9 . . ?
C43A C44A C45A 120.1(3) . . ?
C43A C44A H44A 119.9 . . ?
C18B C19B C23B 120.7(3) . . ?
C20B C19B C18B 118.3(3) . . ?
C20B C19B C23B 121.1(3) . . ?
C39A C38A H38A 120.2 . . ?
C37A C38A C39A 119.6(3) . . ?
C37A C38A H38A 120.2 . . ?
C4B C9B H9B 119.9 . . ?
C4B C9B C8B 120.3(3) . . ?
C8B C9B H9B 119.9 . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B C11B 120.4(3) . . ?
C13B C12B H12B 119.8 . . ?
C6B C7B H7B 119.9 . . ?
C8B C7B C6B 120.2(3) . . ?
C8B C7B H7B 119.9 . . ?
C21B C20B H20B 119.0 . . ?
C19B C20B C21B 122.1(3) . . ?
C19B C20B H20B 119.0 . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C14A C13A C12A 119.4(3) . . ?
C41A C42A H42A 120.3 . . ?
C43A C42A C41A 119.3(3) . . ?
C43A C42A H42A 120.3 . . ?
C26A C31A H31A 109.5 . . ?
C26A C31A H31B 109.5 . . ?
C26A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C13A C12A H12A 119.6 . . ?
C11A C12A C13A 120.8(3) . . ?
C11A C12A H12A 119.6 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 120.6(3) . . ?
C12A C11A H11A 119.7 . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A C15A 120.4(3) . . ?
C13A C14A H14A 119.8 . . ?
C5A C4A C1A 120.7(3) . . ?
C9A C4A C1A 120.5(3) . . ?
C9A C4A C5A 118.7(3) . . ?
C26B C31B H31D 109.5 . . ?
C26B C31B H31E 109.5 . . ?
C26B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.4(4) . . ?
C6A C5A H5A 119.8 . . ?
C44B C43B H43B 119.7 . . ?
C42B C43B C44B 120.6(3) . . ?
C42B C43B H43B 119.7 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B C14B 119.6(3) . . ?
C12B C13B H13B 120.2 . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C44A C43A C42A 120.6(3) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B C9B 120.2(3) . . ?
C7B C8B H8B 119.9 . . ?
C41B C42B H42B 120.3 . . ?
C43B C42B C41B 119.4(3) . . ?
C43B C42B H42B 120.3 . . ?
C28A C32A H32A 109.5 . . ?
C28A C32A H32B 109.5 . . ?
C28A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C4A C9A H9A 119.7 . . ?
C8A C9A C4A 120.5(4) . . ?
C8A C9A H9A 119.7 . . ?
C19A C23A H23A 109.5 . . ?
C19A C23A H23B 109.5 . . ?
C19A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A C9A 119.9(4) . . ?
C7A C8A H8A 120.0 . . ?
C5A C6A H6A 119.9 . . ?
C5A C6A C7A 120.2(4) . . ?
C7A C6A H6A 119.9 . . ?
N1A B1A N2A 105.9(2) . . ?
N1A B1A C34A 115.2(2) . . ?
N1A B1A C40A 115.4(2) . . ?
N2A B1A C34A 113.6(2) . . ?
N2A B1A C40A 107.5(2) . . ?
C34A B1A C40A 99.1(2) . . ?
C8A C7A C6A 120.2(3) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
N2B B1B C34B 112.2(2) . . ?
N2B B1B C40B 107.6(2) . . ?
N1B B1B N2B 104.6(2) . . ?
N1B B1B C34B 117.1(2) . . ?
N1B B1B C40B 115.1(2) . . ?
C34B B1B C40B 100.1(2) . . ?
C19B C23B H23D 109.5 . . ?
C19B C23B H23E 109.5 . . ?
C19B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C28B C32B H32D 109.5 . . ?
C28B C32B H32E 109.5 . . ?
C28B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
C6C C5C H5CA 110.4 . . ?
C6C C5C H5CB 110.4 . . ?
H5CA C5C H5CB 108.6 . . ?
C4C C5C C6C 106.7(7) . . ?
C4C C5C H5CA 110.4 . . ?
C4C C5C H5CB 110.4 . . ?
C2C C3C H3C 123.3 . . ?
C2C C3C C4C 113.4(9) . . ?
C4C C3C H3C 123.3 . . ?
C1C C2C H2C 123.2 . . ?
C3C C2C C1C 113.6(8) . . ?
C3C C2C H2C 123.2 . . ?
C5C C4C C3C 109.5(7) . . ?
C5C C4C H4CA 109.8 . . ?
C5C C4C H4CB 109.8 . . ?
C3C C4C H4CA 109.8 . . ?
C3C C4C H4CB 109.8 . . ?
H4CA C4C H4CB 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C16A C21A C20A -178.9(2) . . . . ?
N1A C16A C21A C24A 1.3(4) . . . . ?
N1A C1A C4A C5A 55.9(4) . . . . ?
N1A C1A C4A C9A -128.9(3) . . . . ?
N2B C25B C26B C27B -179.4(2) . . . . ?
N2B C25B C26B C31B 2.5(4) . . . . ?
N2B C25B C30B C29B 177.9(2) . . . . ?
N2B C25B C30B C33B -3.8(4) . . . . ?
N2A C25A C26A C27A -177.8(2) . . . . ?
N2A C25A C26A C31A 5.4(4) . . . . ?
N2A C25A C30A C29A 176.7(2) . . . . ?
N2A C25A C30A C33A -7.2(4) . . . . ?
N2A C3A C2A C1A -14.4(4) . . . . ?
N2A C3A C10A C15A -136.6(3) . . . . ?
N2A C3A C10A C11A 47.2(4) . . . . ?
N1B C1B C4B C5B 41.0(4) . . . . ?
N1B C1B C4B C9B -142.5(3) . . . . ?
N1B C16B C21B C20B 175.8(2) . . . . ?
N1B C16B C21B C24B -5.1(4) . . . . ?
N1B C16B C17B C18B -175.9(2) . . . . ?
N1B C16B C17B C22B 5.6(4) . . . . ?
C35B C34B C39B C38B 1.5(4) . . . . ?
C35B C34B C39B C41B -175.8(2) . . . . ?
C35B C34B B1B N2B -74.3(4) . . . . ?
C35B C34B B1B N1B 46.7(4) . . . . ?
C35B C34B B1B C40B 171.8(3) . . . . ?
C35B C36B C37B C38B 0.8(4) . . . . ?
C17A C16A C21A C20A 1.3(4) . . . . ?
C17A C16A C21A C24A -178.5(3) . . . . ?
C25A N2A C3A C2A 172.6(2) . . . . ?
C25A N2A C3A C10A -7.2(4) . . . . ?
C25A N2A B1A N1A -147.6(2) . . . . ?
C25A N2A B1A C34A -20.1(3) . . . . ?
C25A N2A B1A C40A 88.5(3) . . . . ?
C25A C26A C27A C28A 0.8(4) . . . . ?
C25A C30A C29A C28A 1.7(4) . . . . ?
C34B C35B C36B C37B 0.2(4) . . . . ?
C34B C39B C38B C37B -0.6(4) . . . . ?
C34B C39B C41B C40B 2.5(3) . . . . ?
C34B C39B C41B C42B -177.7(3) . . . . ?
C39B C34B B1B N2B 106.0(2) . . . . ?
C39B C34B B1B N1B -133.0(2) . . . . ?
C39B C34B B1B C40B -7.8(3) . . . . ?
C39B C38B C37B C36B -0.5(5) . . . . ?
C39B C41B C42B C43B -178.9(3) . . . . ?
C41A C39A C38A C37A 175.4(3) . . . . ?
C41A C40A C45A C44A 2.5(4) . . . . ?
C41A C40A B1A N1A 132.1(2) . . . . ?
C41A C40A B1A N2A -109.9(2) . . . . ?
C41A C40A B1A C34A 8.5(3) . . . . ?
C41A C42A C43A C44A 2.2(5) . . . . ?
C16A N1A C1A C2A -160.3(3) . . . . ?
C16A N1A C1A C4A 19.5(4) . . . . ?
C16A N1A B1A N2A 134.9(2) . . . . ?
C16A N1A B1A C34A 8.4(4) . . . . ?
C16A N1A B1A C40A -106.2(3) . . . . ?
C16A C17A C18A C19A 1.5(4) . . . . ?
C16A C21A C20A C19A 0.1(4) . . . . ?
C25B N2B C3B C2B 172.6(2) . . . . ?
C25B N2B C3B C10B -7.5(4) . . . . ?
C25B N2B B1B N1B -143.1(2) . . . . ?
C25B N2B B1B C34B -15.2(3) . . . . ?
C25B N2B B1B C40B 94.0(3) . . . . ?
C25B C26B C27B C28B 1.4(4) . . . . ?
C25B C30B C29B C28B 1.6(4) . . . . ?
C26A C25A C30A C29A -3.3(4) . . . . ?
C26A C25A C30A C33A 172.8(3) . . . . ?
C26A C27A C28A C29A -2.3(4) . . . . ?
C26A C27A C28A C32A -179.1(3) . . . . ?
C26B C25B C30B C29B -1.9(4) . . . . ?
C26B C25B C30B C33B 176.4(3) . . . . ?
C26B C27B C28B C29B -1.7(4) . . . . ?
C26B C27B C28B C32B -178.5(3) . . . . ?
C3A N2A C25A C26A -95.4(3) . . . . ?
C3A N2A C25A C30A 84.6(3) . . . . ?
C3A N2A B1A N1A 41.8(3) . . . . ?
C3A N2A B1A C34A 169.3(2) . . . . ?
C3A N2A B1A C40A -82.1(3) . . . . ?
C3A C2A C1A N1A 15.4(4) . . . . ?
C3A C2A C1A C4A -164.4(3) . . . . ?
C3A C10A C15A C14A -178.6(3) . . . . ?
C3A C10A C11A C12A 177.0(3) . . . . ?
C2A C3A C10A C15A 43.6(4) . . . . ?
C2A C3A C10A C11A -132.6(3) . . . . ?
C2A C1A C4A C5A -124.4(3) . . . . ?
C2A C1A C4A C9A 50.9(4) . . . . ?
C27A C28A C29A C30A 1.0(4) . . . . ?
C2B C1B C4B C5B -139.7(3) . . . . ?
C2B C1B C4B C9B 36.8(4) . . . . ?
C34A C35A C36A C37A -0.5(4) . . . . ?
C34A C39A C38A C37A -1.1(4) . . . . ?
C35A C34A C39A C41A -174.7(2) . . . . ?
C35A C34A C39A C38A 2.3(4) . . . . ?
C35A C34A B1A N1A 46.1(4) . . . . ?
C35A C34A B1A N2A -76.4(4) . . . . ?
C35A C34A B1A C40A 169.8(3) . . . . ?
C35A C36A C37A C38A 1.8(5) . . . . ?
C1B N1B C16B C21B 60.6(3) . . . . ?
C1B N1B C16B C17B -121.8(3) . . . . ?
C1B N1B B1B N2B -46.8(3) . . . . ?
C1B N1B B1B C34B -171.7(2) . . . . ?
C1B N1B B1B C40B 71.0(3) . . . . ?
C1B C2B C3B N2B -18.4(4) . . . . ?
C1B C2B C3B C10B 161.6(3) . . . . ?
C1B C4B C9B C8B -176.4(3) . . . . ?
C36B C35B C34B C39B -1.3(4) . . . . ?
C36B C35B C34B B1B 179.1(3) . . . . ?
C30A C25A C26A C27A 2.1(4) . . . . ?
C30A C25A C26A C31A -174.6(3) . . . . ?
C10B C11B C12B C13B 0.8(5) . . . . ?
C16B N1B C1B C2B -154.0(3) . . . . ?
C16B N1B C1B C4B 25.3(4) . . . . ?
C16B N1B B1B N2B 125.6(2) . . . . ?
C16B N1B B1B C34B 0.7(4) . . . . ?
C16B N1B B1B C40B -116.5(3) . . . . ?
C16B C21B C20B C19B 0.0(4) . . . . ?
C30B C25B C26B C27B 0.5(4) . . . . ?
C30B C25B C26B C31B -177.6(3) . . . . ?
C27B C28B C29B C30B 0.2(5) . . . . ?
C3B N2B C25B C26B -96.6(3) . . . . ?
C3B N2B C25B C30B 83.6(3) . . . . ?
C3B N2B B1B N1B 46.2(3) . . . . ?
C3B N2B B1B C34B 174.2(2) . . . . ?
C3B N2B B1B C40B -76.6(3) . . . . ?
C3B C2B C1B N1B 17.8(4) . . . . ?
C3B C2B C1B C4B -161.6(3) . . . . ?
C3B C10B C15B C14B -177.8(3) . . . . ?
C3B C10B C11B C12B 176.1(3) . . . . ?
C39A C41A C40A C45A 176.3(2) . . . . ?
C39A C41A C40A B1A -8.1(3) . . . . ?
C39A C41A C42A C43A -178.2(3) . . . . ?
C39A C34A C35A C36A -1.5(4) . . . . ?
C39A C34A B1A N1A -129.9(2) . . . . ?
C39A C34A B1A N2A 107.6(2) . . . . ?
C39A C34A B1A C40A -6.2(3) . . . . ?
C10A C3A C2A C1A 165.4(3) . . . . ?
C10A C15A C14A C13A 1.5(5) . . . . ?
C15B C10B C3B N2B -124.4(3) . . . . ?
C15B C10B C3B C2B 55.5(3) . . . . ?
C15B C10B C11B C12B -0.6(4) . . . . ?
C15B C14B C13B C12B -2.1(5) . . . . ?
C40B C41B C42B C43B 0.8(4) . . . . ?
C1A N1A C16A C17A -113.4(3) . . . . ?
C1A N1A C16A C21A 66.8(3) . . . . ?
C1A N1A B1A N2A -41.1(3) . . . . ?
C1A N1A B1A C34A -167.6(2) . . . . ?
C1A N1A B1A C40A 77.8(3) . . . . ?
C1A C4A C5A C6A 173.0(3) . . . . ?
C1A C4A C9A C8A -174.7(3) . . . . ?
C40A C41A C39A C34A 4.0(3) . . . . ?
C40A C41A C39A C38A -172.8(3) . . . . ?
C40A C41A C42A C43A -0.2(4) . . . . ?
C40A C45A C44A C43A -0.7(4) . . . . ?
C44B C43B C42B C41B 1.3(5) . . . . ?
C18B C19B C20B C21B 1.8(4) . . . . ?
C21B C16B C17B C18B 1.6(4) . . . . ?
C21B C16B C17B C22B -176.8(3) . . . . ?
C45B C40B C41B C39B 177.2(2) . . . . ?
C45B C40B C41B C42B -2.6(4) . . . . ?
C45B C40B B1B N2B 65.9(4) . . . . ?
C45B C40B B1B N1B -50.3(4) . . . . ?
C45B C40B B1B C34B -176.9(3) . . . . ?
C45B C44B C43B C42B -1.6(5) . . . . ?
C17B C16B C21B C20B -1.7(4) . . . . ?
C17B C16B C21B C24B 177.3(3) . . . . ?
C17B C18B C19B C20B -1.9(4) . . . . ?
C17B C18B C19B C23B 178.7(3) . . . . ?
C45A C40A B1A N1A -53.2(4) . . . . ?
C45A C40A B1A N2A 64.7(4) . . . . ?
C45A C40A B1A C34A -176.9(3) . . . . ?
C45A C44A C43A C42A -1.7(5) . . . . ?
C15A C10A C11A C12A 0.9(4) . . . . ?
C36A C37A C38A C39A -1.0(5) . . . . ?
C5B C4B C9B C8B 0.1(4) . . . . ?
C5B C6B C7B C8B 0.1(5) . . . . ?
C38B C39B C41B C40B -174.5(3) . . . . ?
C38B C39B C41B C42B 5.2(5) . . . . ?
C20A C19A C18A C17A -0.2(4) . . . . ?
C41B C39B C38B C37B 176.2(3) . . . . ?
C41B C40B C45B C44B 2.3(4) . . . . ?
C41B C40B B1B N2B -108.0(2) . . . . ?
C41B C40B B1B N1B 135.8(2) . . . . ?
C41B C40B B1B C34B 9.3(3) . . . . ?
C11B C10B C3B N2B 58.8(4) . . . . ?
C11B C10B C3B C2B -121.2(3) . . . . ?
C11B C10B C15B C14B -0.9(4) . . . . ?
C11B C12B C13B C14B 0.6(5) . . . . ?
C4B C5B C6B C7B 0.0(5) . . . . ?
C4B C9B C8B C7B -0.1(5) . . . . ?
C6B C5B C4B C1B 176.5(3) . . . . ?
C6B C5B C4B C9B -0.1(5) . . . . ?
C6B C7B C8B C9B 0.0(5) . . . . ?
C18A C17A C16A N1A 178.1(2) . . . . ?
C18A C17A C16A C21A -2.1(4) . . . . ?
C18A C19A C20A C21A -0.6(4) . . . . ?
C22A C17A C16A N1A -1.7(4) . . . . ?
C22A C17A C16A C21A 178.1(3) . . . . ?
C22A C17A C18A C19A -178.6(3) . . . . ?
C19B C18B C17B C16B 0.2(4) . . . . ?
C19B C18B C17B C22B 178.7(3) . . . . ?
C13A C12A C11A C10A 0.9(5) . . . . ?
C42A C41A C39A C34A -177.9(3) . . . . ?
C42A C41A C39A C38A 5.4(5) . . . . ?
C42A C41A C40A C45A -2.0(4) . . . . ?
C42A C41A C40A B1A 173.6(2) . . . . ?
C31A C26A C27A C28A 177.6(3) . . . . ?
C12A C13A C14A C15A 0.3(5) . . . . ?
C24A C21A C20A C19A 179.9(3) . . . . ?
C11A C10A C15A C14A -2.1(5) . . . . ?
C14A C13A C12A C11A -1.5(5) . . . . ?
C4A C5A C6A C7A 2.3(6) . . . . ?
C4A C9A C8A C7A 1.1(5) . . . . ?
C31B C26B C27B C28B 179.6(3) . . . . ?
C5A C4A C9A C8A 0.6(5) . . . . ?
C5A C6A C7A C8A -0.5(6) . . . . ?
C43B C44B C45B C40B -0.3(4) . . . . ?
C33A C30A C29A C28A -174.6(3) . . . . ?
C13B C14B C15B C10B 2.3(5) . . . . ?
C24B C21B C20B C19B -179.1(3) . . . . ?
C33B C30B C29B C28B -176.8(3) . . . . ?
C32A C28A C29A C30A 177.8(3) . . . . ?
C9A C4A C5A C6A -2.3(5) . . . . ?
C9A C8A C7A C6A -1.2(6) . . . . ?
C23A C19A C20A C21A 179.5(3) . . . . ?
C23A C19A C18A C17A 179.7(3) . . . . ?
B1A N1A C16A C17A 70.6(3) . . . . ?
B1A N1A C16A C21A -109.2(3) . . . . ?
B1A N1A C1A C2A 15.9(4) . . . . ?
B1A N1A C1A C4A -164.3(3) . . . . ?
B1A N2A C25A C26A 94.4(3) . . . . ?
B1A N2A C25A C30A -85.6(3) . . . . ?
B1A N2A C3A C2A -16.8(3) . . . . ?
B1A N2A C3A C10A 163.4(2) . . . . ?
B1A C34A C35A C36A -177.3(3) . . . . ?
B1A C34A C39A C41A 2.0(3) . . . . ?
B1A C34A C39A C38A 179.0(2) . . . . ?
B1A C40A C45A C44A -171.9(3) . . . . ?
B1B N2B C25B C26B 93.3(3) . . . . ?
B1B N2B C25B C30B -86.6(3) . . . . ?
B1B N2B C3B C2B -16.8(3) . . . . ?
B1B N2B C3B C10B 163.2(2) . . . . ?
B1B N1B C1B C2B 18.5(4) . . . . ?
B1B N1B C1B C4B -162.2(2) . . . . ?
B1B N1B C16B C21B -111.5(3) . . . . ?
B1B N1B C16B C17B 66.1(3) . . . . ?
B1B C34B C39B C38B -178.8(2) . . . . ?
B1B C34B C39B C41B 4.0(3) . . . . ?
B1B C40B C45B C44B -171.1(3) . . . . ?
B1B C40B C41B C39B -7.8(3) . . . . ?
B1B C40B C41B C42B 172.5(3) . . . . ?
C23B C19B C20B C21B -178.9(3) . . . . ?
C32B C28B C29B C30B 177.0(3) . . . . ?
C6C C5C C4C C3C 179.8(7) . . . . ?
C2C C3C C4C C5C -177.0(10) . . . . ?
C4C C3C C2C C1C -177.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_Ph_FLBr
_database_code_depnum_ccdc_archive 'CCDC 2529536'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2026-02-07 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Ph_FLBr             
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.05 Note
RESPONSE: Due to experimental limitations. Not significant for the structure refinement.
;
# Added during the CSD deposition process: Saturday 07 February 2026 08:57 AM
# end Validation Reply Form

_audit_creation_date             2026-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H27 B Br2 N2, 1[CHCl3]'
_chemical_formula_sum            'C40 H28 B Br2 Cl3 N2'
_chemical_formula_weight         813.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.034(4)
_cell_length_b                   9.965(3)
_cell_length_c                   29.552(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.320(5)
_cell_angle_gamma                90
_cell_volume                     3533.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            27991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         3.054
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9480
	          2theta: -20.0398
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9480
	          2theta: -20.0398
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5890
_reflns_number_total             8085
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32),
 C35(H35), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.14567(3) 0.96177(3) 0.47511(2) 0.05440(11) Uani 1 1 d . . . . .
Br2 Br 0.29522(3) 0.06990(3) 0.67049(2) 0.04678(10) Uani 1 1 d . . . . .
N1 N 0.18663(15) 0.66928(18) 0.65463(6) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.38525(15) 0.66702(18) 0.63323(6) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.22584(19) 0.6976(2) 0.69727(7) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.3398(2) 0.7048(2) 0.70861(8) 0.0265(5) Uani 1 1 d . . . . .
H2 H 0.365895 0.712489 0.739645 0.032 Uiso 1 1 calc R U . . .
C3 C 0.41711(19) 0.7012(2) 0.67567(7) 0.0238(5) Uani 1 1 d . . . . .
C4 C 0.14933(19) 0.7157(2) 0.73405(7) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.0679(2) 0.6210(2) 0.74099(8) 0.0297(5) Uani 1 1 d . . . . .
H5 H 0.057200 0.547732 0.720534 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0026(2) 0.6314(3) 0.77699(8) 0.0332(6) Uani 1 1 d . . . . .
H6 H -0.052138 0.564949 0.781476 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0162(2) 0.7378(3) 0.80655(9) 0.0384(6) Uani 1 1 d . . . . .
H7 H -0.030041 0.745818 0.831096 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0974(2) 0.8331(3) 0.80043(8) 0.0350(6) Uani 1 1 d . . . . .
H8 H 0.107607 0.905747 0.821120 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1637(2) 0.8229(2) 0.76433(8) 0.0284(5) Uani 1 1 d . . . . .
H9 H 0.218927 0.888928 0.760144 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5348(2) 0.7364(2) 0.69040(7) 0.0251(5) Uani 1 1 d . . . . .
C11 C 0.6216(2) 0.6491(3) 0.68422(8) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.607250 0.567086 0.668439 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7294(2) 0.6798(3) 0.70081(8) 0.0358(6) Uani 1 1 d . . . . .
H12 H 0.788029 0.617943 0.697052 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7515(2) 0.7999(3) 0.72273(9) 0.0409(7) Uani 1 1 d . . . . .
H13 H 0.825682 0.822115 0.733388 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6664(2) 0.8868(3) 0.72908(10) 0.0433(7) Uani 1 1 d . . . . .
H14 H 0.681751 0.969534 0.744237 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5575(2) 0.8554(3) 0.71359(8) 0.0353(6) Uani 1 1 d . . . . .
H15 H 0.498633 0.915578 0.718901 0.042 Uiso 1 1 calc R U . . .
C16 C 0.07301(19) 0.7022(2) 0.64032(7) 0.0237(5) Uani 1 1 d . . . . .
C17 C 0.0011(2) 0.6051(3) 0.62171(8) 0.0281(5) Uani 1 1 d . . . . .
H17 H 0.025505 0.514959 0.619202 0.034 Uiso 1 1 calc R U . . .
C18 C -0.1072(2) 0.6407(3) 0.60672(8) 0.0383(6) Uani 1 1 d . . . . .
H18 H -0.157193 0.574290 0.594241 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1428(2) 0.7730(3) 0.60990(9) 0.0417(7) Uani 1 1 d . . . . .
H19 H -0.216640 0.797447 0.599498 0.050 Uiso 1 1 calc R U . . .
C20 C -0.0705(2) 0.8669(3) 0.62808(9) 0.0396(7) Uani 1 1 d . . . . .
H20 H -0.094478 0.957296 0.630268 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0371(2) 0.8332(2) 0.64342(8) 0.0306(6) Uani 1 1 d . . . . .
H21 H 0.086369 0.900123 0.656086 0.037 Uiso 1 1 calc R U . . .
C22 C 0.46053(19) 0.6846(2) 0.59768(7) 0.0268(5) Uani 1 1 d . . . . .
C23 C 0.5002(2) 0.5728(3) 0.57646(9) 0.0352(6) Uani 1 1 d . . . . .
H23 H 0.477957 0.485474 0.584987 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5725(2) 0.5893(3) 0.54266(9) 0.0466(8) Uani 1 1 d . . . . .
H24 H 0.600783 0.512751 0.528196 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6036(2) 0.7142(4) 0.52993(9) 0.0504(8) Uani 1 1 d . . . . .
H25 H 0.653659 0.724336 0.506809 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5624(2) 0.8264(3) 0.55060(9) 0.0437(7) Uani 1 1 d . . . . .
H26 H 0.582904 0.913574 0.541267 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4918(2) 0.8112(3) 0.58463(8) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.464394 0.888095 0.599226 0.041 Uiso 1 1 calc R U . . .
C28 C 0.22058(19) 0.6554(2) 0.56750(7) 0.0244(5) Uani 1 1 d . . . . .
C29 C 0.2088(2) 0.7807(2) 0.54727(8) 0.0302(6) Uani 1 1 d . . . . .
H29 H 0.233047 0.858973 0.563509 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1615(2) 0.7908(3) 0.50331(8) 0.0340(6) Uani 1 1 d . . . . .
C31 C 0.1256(2) 0.6784(3) 0.47867(9) 0.0432(7) Uani 1 1 d . . . . .
H31 H 0.093497 0.687592 0.448464 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1371(2) 0.5530(3) 0.49843(8) 0.0356(6) Uani 1 1 d . . . . .
H32 H 0.112414 0.475278 0.481977 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1849(2) 0.5414(2) 0.54261(8) 0.0266(5) Uani 1 1 d . . . . .
C34 C 0.25388(19) 0.4498(2) 0.61353(8) 0.0245(5) Uani 1 1 d . . . . .
C35 C 0.2799(2) 0.3454(2) 0.64381(8) 0.0276(5) Uani 1 1 d . . . . .
H35 H 0.314379 0.362970 0.673187 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2543(2) 0.2154(2) 0.63011(9) 0.0316(6) Uani 1 1 d . . . . .
C37 C 0.2018(2) 0.1846(2) 0.58825(9) 0.0355(6) Uani 1 1 d . . . . .
H37 H 0.183406 0.094288 0.580535 0.043 Uiso 1 1 calc R U . . .
C38 C 0.1763(2) 0.2879(3) 0.55755(9) 0.0338(6) Uani 1 1 d . . . . .
H38 H 0.140508 0.269306 0.528467 0.041 Uiso 1 1 calc R U . . .
C39 C 0.20409(19) 0.4192(2) 0.57017(8) 0.0259(5) Uani 1 1 d . . . . .
B1 B 0.2650(2) 0.6132(3) 0.61867(8) 0.0227(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C30 1.899(3) . ?
Br2 C36 1.918(2) . ?
N1 C1 1.342(3) . ?
N1 C16 1.438(3) . ?
N1 B1 1.575(3) . ?
N2 C3 1.328(3) . ?
N2 C22 1.449(3) . ?
N2 B1 1.573(3) . ?
C1 C2 1.389(3) . ?
C1 C4 1.487(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(3) . ?
C3 C10 1.492(3) . ?
C4 C5 1.387(3) . ?
C4 C9 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 C15 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 C21 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.360(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 C27 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 C33 1.403(3) . ?
C28 B1 1.621(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 C39 1.473(3) . ?
C34 C35 1.392(3) . ?
C34 C39 1.407(3) . ?
C34 B1 1.640(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 C37 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C16 119.18(18) . . ?
C1 N1 B1 121.48(19) . . ?
C16 N1 B1 119.10(17) . . ?
C3 N2 C22 120.13(19) . . ?
C3 N2 B1 122.69(18) . . ?
C22 N2 B1 117.12(17) . . ?
N1 C1 C2 120.6(2) . . ?
N1 C1 C4 121.2(2) . . ?
C2 C1 C4 118.2(2) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.9(2) . . ?
C3 C2 H2 119.1 . . ?
N2 C3 C2 120.3(2) . . ?
N2 C3 C10 122.4(2) . . ?
C2 C3 C10 117.3(2) . . ?
C5 C4 C1 120.6(2) . . ?
C5 C4 C9 118.7(2) . . ?
C9 C4 C1 120.5(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C3 121.6(2) . . ?
C11 C10 C15 118.7(2) . . ?
C15 C10 C3 119.5(2) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.0(2) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 N1 120.7(2) . . ?
C21 C16 N1 119.4(2) . . ?
C21 C16 C17 119.9(2) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 N2 119.2(2) . . ?
C27 C22 N2 120.8(2) . . ?
C27 C22 C23 120.0(2) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C33 119.1(2) . . ?
C29 C28 B1 130.6(2) . . ?
C33 C28 B1 110.21(19) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 Br1 119.9(2) . . ?
C29 C30 C31 121.6(2) . . ?
C31 C30 Br1 118.47(19) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C39 110.5(2) . . ?
C32 C33 C28 120.9(2) . . ?
C32 C33 C39 128.6(2) . . ?
C35 C34 C39 118.9(2) . . ?
C35 C34 B1 132.0(2) . . ?
C39 C34 B1 109.0(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.5(2) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 Br2 119.0(2) . . ?
C37 C36 Br2 117.91(19) . . ?
C37 C36 C35 123.1(2) . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 118.9(2) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 118.9(2) . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C33 111.27(19) . . ?
C38 C39 C33 127.1(2) . . ?
C38 C39 C34 121.6(2) . . ?
N1 B1 C28 111.43(19) . . ?
N1 B1 C34 111.49(19) . . ?
N2 B1 N1 106.22(18) . . ?
N2 B1 C28 113.48(18) . . ?
N2 B1 C34 115.5(2) . . ?
C28 B1 C34 98.76(18) . . ?

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
Br1 C30 C31 C32 179.6(2) . . . . ?
Br2 C36 C37 C38 -176.87(19) . . . . ?
N1 C1 C2 C3 8.7(3) . . . . ?
N1 C1 C4 C5 50.3(3) . . . . ?
N1 C1 C4 C9 -134.6(2) . . . . ?
N1 C16 C17 C18 -177.8(2) . . . . ?
N1 C16 C21 C20 177.4(2) . . . . ?
N2 C3 C10 C11 -56.2(3) . . . . ?
N2 C3 C10 C15 128.2(2) . . . . ?
N2 C22 C23 C24 -179.7(2) . . . . ?
N2 C22 C27 C26 -179.4(2) . . . . ?
C1 N1 C16 C17 -125.5(2) . . . . ?
C1 N1 C16 C21 57.3(3) . . . . ?
C1 N1 B1 N2 -27.6(3) . . . . ?
C1 N1 B1 C28 -151.7(2) . . . . ?
C1 N1 B1 C34 99.0(2) . . . . ?
C1 C2 C3 N2 -11.9(3) . . . . ?
C1 C2 C3 C10 168.3(2) . . . . ?
C1 C4 C5 C6 174.9(2) . . . . ?
C1 C4 C9 C8 -175.1(2) . . . . ?
C2 C1 C4 C5 -126.9(2) . . . . ?
C2 C1 C4 C9 48.2(3) . . . . ?
C2 C3 C10 C11 123.5(2) . . . . ?
C2 C3 C10 C15 -52.1(3) . . . . ?
C3 N2 C22 C23 113.9(3) . . . . ?
C3 N2 C22 C27 -66.8(3) . . . . ?
C3 N2 B1 N1 24.7(3) . . . . ?
C3 N2 B1 C28 147.5(2) . . . . ?
C3 N2 B1 C34 -99.5(2) . . . . ?
C3 C10 C11 C12 -175.7(2) . . . . ?
C3 C10 C15 C14 177.4(2) . . . . ?
C4 C1 C2 C3 -174.1(2) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C5 C4 C9 C8 0.1(3) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C10 C15 C14 1.7(4) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C10 -1.7(4) . . . . ?
C15 C10 C11 C12 -0.1(4) . . . . ?
C16 N1 C1 C2 -161.0(2) . . . . ?
C16 N1 C1 C4 21.9(3) . . . . ?
C16 N1 B1 N2 146.75(18) . . . . ?
C16 N1 B1 C28 22.7(3) . . . . ?
C16 N1 B1 C34 -86.6(2) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C16 0.2(4) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C22 N2 C3 C2 169.7(2) . . . . ?
C22 N2 C3 C10 -10.5(3) . . . . ?
C22 N2 B1 N1 -152.43(18) . . . . ?
C22 N2 B1 C28 -29.7(3) . . . . ?
C22 N2 B1 C34 83.4(2) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C25 C26 C27 C22 -1.1(4) . . . . ?
C27 C22 C23 C24 1.0(4) . . . . ?
C28 C29 C30 Br1 -179.64(18) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C28 C33 C39 C34 -0.7(3) . . . . ?
C28 C33 C39 C38 177.8(2) . . . . ?
C29 C28 C33 C32 -0.8(4) . . . . ?
C29 C28 C33 C39 -179.7(2) . . . . ?
C29 C28 B1 N1 63.6(3) . . . . ?
C29 C28 B1 N2 -56.2(3) . . . . ?
C29 C28 B1 C34 -179.1(2) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C28 0.7(4) . . . . ?
C31 C32 C33 C39 179.4(2) . . . . ?
C32 C33 C39 C34 -179.5(2) . . . . ?
C32 C33 C39 C38 -0.9(4) . . . . ?
C33 C28 C29 C30 0.5(4) . . . . ?
C33 C28 B1 N1 -112.9(2) . . . . ?
C33 C28 B1 N2 127.2(2) . . . . ?
C33 C28 B1 C34 4.4(2) . . . . ?
C34 C35 C36 Br2 177.43(17) . . . . ?
C34 C35 C36 C37 -1.6(4) . . . . ?
C35 C34 C39 C33 -178.8(2) . . . . ?
C35 C34 C39 C38 2.6(3) . . . . ?
C35 C34 B1 N1 -64.6(3) . . . . ?
C35 C34 B1 N2 56.8(3) . . . . ?
C35 C34 B1 C28 178.2(2) . . . . ?
C35 C36 C37 C38 2.2(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C33 179.6(2) . . . . ?
C37 C38 C39 C34 -2.0(4) . . . . ?
C39 C34 C35 C36 -0.8(3) . . . . ?
C39 C34 B1 N1 112.5(2) . . . . ?
C39 C34 B1 N2 -126.1(2) . . . . ?
C39 C34 B1 C28 -4.8(2) . . . . ?
B1 N1 C1 C2 13.4(3) . . . . ?
B1 N1 C1 C4 -163.7(2) . . . . ?
B1 N1 C16 C17 60.0(3) . . . . ?
B1 N1 C16 C21 -117.2(2) . . . . ?
B1 N2 C3 C2 -7.3(3) . . . . ?
B1 N2 C3 C10 172.4(2) . . . . ?
B1 N2 C22 C23 -68.9(3) . . . . ?
B1 N2 C22 C27 110.4(2) . . . . ?
B1 C28 C29 C30 -175.7(2) . . . . ?
B1 C28 C33 C32 176.2(2) . . . . ?
B1 C28 C33 C39 -2.7(3) . . . . ?
B1 C34 C35 C36 176.1(2) . . . . ?
B1 C34 C39 C33 3.7(3) . . . . ?
B1 C34 C39 C38 -174.9(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 220 electrons were 
found in a volume of 616Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CHCl3] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.396 0.702 0.885 154.4 54.8 '1 CHCl3'
2 0.396 0.798 0.385 154.4 54.8 '1 CHCl3'
3 0.604 0.202 0.615 154.4 55.5 '1 CHCl3'
4 0.604 0.298 0.115 154.4 55.5 '1 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ph_FL
_database_code_depnum_ccdc_archive 'CCDC 2529535'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2026-02-07 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2026-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H29 B N2'
_chemical_formula_sum            'C39 H29 B N2'
_chemical_formula_weight         536.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   9.777(3)
_cell_length_b                   13.268(4)
_cell_length_c                   22.685(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2942.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10455
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       Fiber
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.410
_diffrn_reflns_theta_min         3.071
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0352
	          2theta: -20.0575
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0352
	          2theta: -20.0575
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5830
_reflns_number_total             6613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.110
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 2016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C5(H5), C17(H17), C24(H24), C33(H33), C39(H39), C23(H23), C20(H20),
 C18(H18), C6(H6), C30(H30), C27(H27), C32(H32), C19(H19), C36(H36), C15(H15),
 C7(H7), C9(H9), C2(H2), C31(H31), C11(H11), C25(H25), C26(H26), C8(H8),
 C38(H38), C37(H37), C14(H14), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.39217(15) 0.52177(10) 0.51955(6) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.35886(15) 0.63859(10) 0.60601(6) 0.0298(3) Uani 1 1 d . . . . .
C22 C 0.29068(17) 0.65236(12) 0.66162(7) 0.0293(4) Uani 1 1 d . . . . .
C21 C 0.24322(19) 0.41029(13) 0.46119(7) 0.0316(4) Uani 1 1 d . . . . .
H21 H 0.179466 0.463768 0.456677 0.038 Uiso 1 1 calc R U . . .
C35 C 0.56928(19) 0.43108(13) 0.65289(7) 0.0331(4) Uani 1 1 d . . . . .
C10 C 0.38374(18) 0.82409(13) 0.59098(8) 0.0343(4) Uani 1 1 d . . . . .
C16 C 0.36191(18) 0.42505(11) 0.49289(7) 0.0284(4) Uani 1 1 d . . . . .
C28 C 0.33655(18) 0.43750(12) 0.62257(7) 0.0303(4) Uani 1 1 d . . . . .
C29 C 0.4327(2) 0.38343(12) 0.65674(7) 0.0322(4) Uani 1 1 d . . . . .
C34 C 0.56765(19) 0.51286(13) 0.61229(7) 0.0326(4) Uani 1 1 d . . . . .
C5 C 0.5043(2) 0.53615(14) 0.39107(8) 0.0380(4) Uani 1 1 d . . . . .
H5 H 0.571675 0.500811 0.413055 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4540(2) 0.34647(13) 0.50045(8) 0.0347(4) Uani 1 1 d . . . . .
H17 H 0.535155 0.356429 0.522736 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2863(2) 0.62983(13) 0.76688(8) 0.0396(5) Uani 1 1 d . . . . .
H24 H 0.329301 0.607306 0.802053 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2025(2) 0.40230(14) 0.62089(8) 0.0384(4) Uani 1 1 d . . . . .
H33 H 0.135612 0.437986 0.598803 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6866(2) 0.56764(15) 0.60476(9) 0.0423(5) Uani 1 1 d . . . . .
H39 H 0.687686 0.623172 0.578329 0.051 Uiso 1 1 calc R U . . .
C23 C 0.35297(19) 0.61947(13) 0.71323(8) 0.0326(4) Uani 1 1 d . . . . .
H23 H 0.441354 0.589827 0.711766 0.039 Uiso 1 1 calc R U . . .
C20 C 0.21721(19) 0.31667(14) 0.43581(8) 0.0370(4) Uani 1 1 d . . . . .
H20 H 0.136097 0.306778 0.413490 0.044 Uiso 1 1 calc R U . . .
C1 C 0.40720(19) 0.60339(12) 0.48563(7) 0.0326(4) Uani 1 1 d . . . . .
C18 C 0.4267(2) 0.25289(13) 0.47517(8) 0.0398(5) Uani 1 1 d . . . . .
H18 H 0.489664 0.199023 0.480168 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5029(2) 0.52920(15) 0.33024(9) 0.0435(5) Uani 1 1 d . . . . .
H6 H 0.571222 0.491224 0.310400 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3955(2) 0.29727(14) 0.68750(8) 0.0416(5) Uani 1 1 d . . . . .
H30 H 0.461011 0.261766 0.710418 0.050 Uiso 1 1 calc R U . . .
C27 C 0.16109(19) 0.69419(13) 0.66398(9) 0.0386(4) Uani 1 1 d . . . . .
H27 H 0.117265 0.716284 0.628910 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1653(2) 0.31517(15) 0.65132(9) 0.0460(5) Uani 1 1 d . . . . .
H32 H 0.073817 0.291320 0.649280 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3085(2) 0.23796(14) 0.44283(8) 0.0402(5) Uani 1 1 d . . . . .
H19 H 0.290183 0.174139 0.425571 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6866(2) 0.40647(16) 0.68460(9) 0.0447(5) Uani 1 1 d . . . . .
H36 H 0.686048 0.352120 0.711857 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4381(2) 0.84979(14) 0.64539(9) 0.0422(5) Uani 1 1 d . . . . .
H15 H 0.469053 0.798421 0.671342 0.051 Uiso 1 1 calc R U . . .
C3 C 0.38438(18) 0.71690(12) 0.56999(8) 0.0326(4) Uani 1 1 d . . . . .
C4 C 0.40741(19) 0.59469(12) 0.42023(7) 0.0318(4) Uani 1 1 d . . . . .
C7 C 0.4016(2) 0.57779(15) 0.29826(8) 0.0446(5) Uani 1 1 d . . . . .
H7 H 0.398302 0.570855 0.256606 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3094(2) 0.64591(14) 0.38782(8) 0.0412(5) Uani 1 1 d . . . . .
H9 H 0.244632 0.687746 0.407227 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4193(2) 0.69911(12) 0.51139(8) 0.0373(4) Uani 1 1 d . . . . .
H2 H 0.452254 0.753469 0.488132 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2605(3) 0.26352(15) 0.68429(9) 0.0495(6) Uani 1 1 d . . . . .
H31 H 0.234115 0.204439 0.705028 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3399(2) 0.90074(14) 0.55337(10) 0.0468(5) Uani 1 1 d . . . . .
H11 H 0.301722 0.884345 0.516086 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1583(2) 0.67257(14) 0.76938(9) 0.0438(5) Uani 1 1 d . . . . .
H25 H 0.113468 0.680597 0.806244 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0954(2) 0.70363(14) 0.71830(10) 0.0464(5) Uani 1 1 d . . . . .
H26 H 0.006179 0.731853 0.720013 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3060(2) 0.63587(16) 0.32672(9) 0.0466(5) Uani 1 1 d . . . . .
H8 H 0.237136 0.669417 0.304618 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8052(2) 0.54222(18) 0.63558(10) 0.0538(6) Uani 1 1 d . . . . .
H38 H 0.886993 0.579324 0.629158 0.065 Uiso 1 1 calc R U . . .
C37 C 0.8045(2) 0.46292(19) 0.67561(10) 0.0560(6) Uani 1 1 d . . . . .
H37 H 0.885208 0.447183 0.697004 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4477(2) 0.95009(17) 0.66212(11) 0.0572(6) Uani 1 1 d . . . . .
H14 H 0.483860 0.966778 0.699744 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4054(2) 1.02572(16) 0.62480(12) 0.0605(7) Uani 1 1 d . . . . .
H13 H 0.412836 1.094227 0.636537 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3521(2) 1.00168(15) 0.57038(12) 0.0577(7) Uani 1 1 d . . . . .
H12 H 0.323655 1.053709 0.544360 0.069 Uiso 1 1 calc R U . . .
B1 B 0.4116(2) 0.52936(14) 0.58873(9) 0.0296(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C16 1.449(2) . ?
N1 C1 1.337(2) . ?
N1 B1 1.584(2) . ?
N2 C22 1.439(2) . ?
N2 C3 1.345(2) . ?
N2 B1 1.588(2) . ?
C22 C23 1.390(2) . ?
C22 C27 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C16 1.379(3) . ?
C21 C20 1.392(2) . ?
C35 C29 1.480(3) . ?
C35 C34 1.423(2) . ?
C35 C36 1.393(3) . ?
C10 C15 1.387(3) . ?
C10 C3 1.500(2) . ?
C10 C11 1.395(3) . ?
C16 C17 1.388(2) . ?
C28 C29 1.414(2) . ?
C28 C33 1.392(3) . ?
C28 B1 1.617(3) . ?
C29 C30 1.388(2) . ?
C34 C39 1.382(3) . ?
C34 B1 1.631(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C5 C4 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(2) . ?
C24 C25 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.395(3) . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C1 C4 1.488(2) . ?
C1 C2 1.403(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(3) . ?
C19 H19 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(3) . ?
C3 C2 1.393(3) . ?
C4 C9 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(3) . ?
C2 H2 0.9500 . ?
C31 H31 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.399(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(3) . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(3) . ?
C12 H12 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
C16 N1 B1 119.62(13) . . ?
C1 N1 C16 119.98(14) . . ?
C1 N1 B1 120.38(14) . . ?
C22 N2 B1 118.88(13) . . ?
C3 N2 C22 121.37(14) . . ?
C3 N2 B1 119.66(15) . . ?
C23 C22 N2 119.72(15) . . ?
C27 C22 N2 120.59(16) . . ?
C27 C22 C23 119.63(17) . . ?
C16 C21 H21 120.1 . . ?
C16 C21 C20 119.73(17) . . ?
C20 C21 H21 120.1 . . ?
C34 C35 C29 110.72(15) . . ?
C36 C35 C29 127.77(18) . . ?
C36 C35 C34 121.47(18) . . ?
C15 C10 C3 120.94(17) . . ?
C15 C10 C11 118.87(18) . . ?
C11 C10 C3 119.90(17) . . ?
C21 C16 N1 121.01(15) . . ?
C21 C16 C17 120.23(15) . . ?
C17 C16 N1 118.76(15) . . ?
C29 C28 B1 109.94(16) . . ?
C33 C28 C29 118.08(16) . . ?
C33 C28 B1 131.87(16) . . ?
C28 C29 C35 110.53(15) . . ?
C30 C29 C35 128.16(17) . . ?
C30 C29 C28 121.29(18) . . ?
C35 C34 B1 108.95(16) . . ?
C39 C34 C35 118.12(17) . . ?
C39 C34 B1 132.54(16) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.30(19) . . ?
C4 C5 H5 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.61(17) . . ?
C18 C17 H17 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.30(19) . . ?
C28 C33 H33 119.7 . . ?
C28 C33 C32 120.66(19) . . ?
C32 C33 H33 119.7 . . ?
C34 C39 H39 119.7 . . ?
C34 C39 C38 120.7(2) . . ?
C38 C39 H39 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.13(17) . . ?
C24 C23 H23 119.9 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.54(18) . . ?
C19 C20 H20 119.7 . . ?
N1 C1 C4 120.75(15) . . ?
N1 C1 C2 120.19(16) . . ?
C2 C1 C4 119.04(15) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.39(18) . . ?
C19 C18 H18 119.8 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.07(19) . . ?
C31 C30 H30 120.5 . . ?
C22 C27 H27 120.3 . . ?
C22 C27 C26 119.44(18) . . ?
C26 C27 H27 120.3 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.49(17) . . ?
C18 C19 H19 120.3 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.7(2) . . ?
C37 C36 H36 120.6 . . ?
C10 C15 H15 119.8 . . ?
C10 C15 C14 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
N2 C3 C10 122.60(16) . . ?
N2 C3 C2 119.63(15) . . ?
C2 C3 C10 117.70(16) . . ?
C5 C4 C1 121.20(17) . . ?
C9 C4 C5 119.47(17) . . ?
C9 C4 C1 119.33(17) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.10(18) . . ?
C8 C7 H7 120.0 . . ?
C4 C9 H9 120.1 . . ?
C4 C9 C8 119.83(19) . . ?
C8 C9 H9 120.1 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.03(16) . . ?
C3 C2 H2 119.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.53(19) . . ?
C32 C31 H31 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.72(19) . . ?
C26 C25 H25 120.1 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.77(18) . . ?
C25 C26 H26 119.6 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C36 C37 C38 120.57(19) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
N1 B1 N2 105.29(13) . . ?
N1 B1 C28 111.60(14) . . ?
N1 B1 C34 115.36(15) . . ?
N2 B1 C28 115.06(15) . . ?
N2 B1 C34 110.21(14) . . ?
C28 B1 C34 99.67(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C16 C17 C18 179.99(16) . . . . ?
N1 C1 C4 C5 -59.9(2) . . . . ?
N1 C1 C4 C9 120.13(19) . . . . ?
N1 C1 C2 C3 -15.5(3) . . . . ?
N2 C22 C23 C24 -178.17(15) . . . . ?
N2 C22 C27 C26 177.88(16) . . . . ?
N2 C3 C2 C1 10.7(3) . . . . ?
C22 N2 C3 C10 18.7(2) . . . . ?
C22 N2 C3 C2 -164.41(17) . . . . ?
C22 N2 B1 N1 145.25(14) . . . . ?
C22 N2 B1 C28 22.0(2) . . . . ?
C22 N2 B1 C34 -89.74(18) . . . . ?
C22 C27 C26 C25 0.5(3) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
C21 C20 C19 C18 -0.3(3) . . . . ?
C35 C29 C30 C31 -178.63(17) . . . . ?
C35 C34 C39 C38 0.9(3) . . . . ?
C35 C34 B1 N1 -122.15(15) . . . . ?
C35 C34 B1 N2 118.81(16) . . . . ?
C35 C34 B1 C28 -2.55(17) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C10 C15 C14 C13 -1.0(3) . . . . ?
C10 C3 C2 C1 -172.25(17) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C16 N1 C1 C4 -6.3(2) . . . . ?
C16 N1 C1 C2 171.94(17) . . . . ?
C16 N1 B1 N2 -148.48(14) . . . . ?
C16 N1 B1 C28 -23.0(2) . . . . ?
C16 N1 B1 C34 89.79(19) . . . . ?
C16 C21 C20 C19 0.9(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C28 C33 C32 C31 1.0(3) . . . . ?
C29 C35 C34 C39 178.12(15) . . . . ?
C29 C35 C34 B1 4.39(18) . . . . ?
C29 C35 C36 C37 -178.07(17) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
C29 C28 B1 N1 122.15(15) . . . . ?
C29 C28 B1 N2 -117.98(16) . . . . ?
C29 C28 B1 C34 -0.17(17) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C34 C35 C29 C28 -4.62(19) . . . . ?
C34 C35 C29 C30 174.34(17) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C34 C39 C38 C37 -1.8(3) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C5 C4 C9 C8 2.0(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C33 C28 C29 C35 179.50(15) . . . . ?
C33 C28 C29 C30 0.5(2) . . . . ?
C33 C28 B1 N1 -54.0(2) . . . . ?
C33 C28 B1 N2 65.9(2) . . . . ?
C33 C28 B1 C34 -176.31(18) . . . . ?
C33 C32 C31 C30 -0.3(3) . . . . ?
C39 C34 B1 N1 65.4(3) . . . . ?
C39 C34 B1 N2 -53.7(2) . . . . ?
C39 C34 B1 C28 -175.04(18) . . . . ?
C39 C38 C37 C36 1.4(3) . . . . ?
C23 C22 C27 C26 0.6(2) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C20 C21 C16 N1 179.67(15) . . . . ?
C20 C21 C16 C17 -1.2(3) . . . . ?
C1 N1 C16 C21 -61.9(2) . . . . ?
C1 N1 C16 C17 118.98(19) . . . . ?
C1 N1 B1 N2 33.3(2) . . . . ?
C1 N1 B1 C28 158.83(15) . . . . ?
C1 N1 B1 C34 -88.38(19) . . . . ?
C1 C4 C9 C8 -178.04(17) . . . . ?
C6 C5 C4 C1 -179.87(17) . . . . ?
C6 C5 C4 C9 0.1(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C27 C22 C23 C24 -0.9(2) . . . . ?
C36 C35 C29 C28 173.03(17) . . . . ?
C36 C35 C29 C30 -8.0(3) . . . . ?
C36 C35 C34 C39 0.3(3) . . . . ?
C36 C35 C34 B1 -173.43(16) . . . . ?
C15 C10 C3 N2 39.6(3) . . . . ?
C15 C10 C3 C2 -137.34(19) . . . . ?
C15 C10 C11 C12 0.5(3) . . . . ?
C15 C14 C13 C12 0.4(3) . . . . ?
C3 N2 C22 C23 -124.02(17) . . . . ?
C3 N2 C22 C27 58.7(2) . . . . ?
C3 N2 B1 N1 -38.0(2) . . . . ?
C3 N2 B1 C28 -161.25(15) . . . . ?
C3 N2 B1 C34 87.06(18) . . . . ?
C3 C10 C15 C14 174.40(17) . . . . ?
C3 C10 C11 C12 -173.45(19) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C4 C1 C2 C3 162.73(18) . . . . ?
C4 C9 C8 C7 -1.8(3) . . . . ?
C2 C1 C4 C5 121.8(2) . . . . ?
C2 C1 C4 C9 -58.1(3) . . . . ?
C11 C10 C15 C14 0.5(3) . . . . ?
C11 C10 C3 N2 -146.53(19) . . . . ?
C11 C10 C3 C2 36.5(3) . . . . ?
C25 C24 C23 C22 0.1(3) . . . . ?
C14 C13 C12 C11 0.6(3) . . . . ?
B1 N1 C16 C21 119.96(18) . . . . ?
B1 N1 C16 C17 -59.2(2) . . . . ?
B1 N1 C1 C4 171.86(17) . . . . ?
B1 N1 C1 C2 -9.9(3) . . . . ?
B1 N2 C22 C23 52.7(2) . . . . ?
B1 N2 C22 C27 -124.52(17) . . . . ?
B1 N2 C3 C10 -158.02(16) . . . . ?
B1 N2 C3 C2 18.9(2) . . . . ?
B1 C28 C29 C35 2.76(18) . . . . ?
B1 C28 C29 C30 -176.28(15) . . . . ?
B1 C28 C33 C32 174.79(17) . . . . ?
B1 C34 C39 C38 172.84(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_Mes_naph
_database_code_depnum_ccdc_archive 'CCDC 2529538'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2026-02-07 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Mes_naph            
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.34 Note
RESPONSE: Due to experimental limitations. Not significant for the structure refinement.
;
# Added during the CSD deposition process: Saturday 07 February 2026 08:57 AM
# end Validation Reply Form

_audit_creation_date             2026-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H39 B N2 O2'
_chemical_formula_sum            'C43 H39 B N2 O2'
_chemical_formula_weight         626.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.865(6)
_cell_length_b                   12.187(6)
_cell_length_c                   13.010(6)
_cell_angle_alpha                99.730(5)
_cell_angle_beta                 99.602(4)
_cell_angle_gamma                108.243(5)
_cell_volume                     1711.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             664
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.1583
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14025
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9822
	          2theta: -20.0686
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9822
	          2theta: -20.0686
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_oxdiff_ac3_digest_hkl    018c7ba7149b78ac7b5c53338b8b7a5b0821b1
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             7509
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C42(H42), C9(H9), C35(H35), C27(H27), C5(H5), C15(H15), C8(H8),
 C40(H40), C14(H14), C29(H29), C7(H7), C37(H37), C11(H11), C39(H39), C6(H6),
 C38(H38), C13(H13), C12(H12), C20(H20), C18(H18)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C33(H33A,H33B,
 H33C), C32(H32A,H32B,H32C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.35731(17) 0.40218(15) 0.85535(14) 0.0273(5) Uani 1 1 d . . . . .
O1 O 0.29379(17) 0.36018(15) 0.66765(14) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.3089(2) 0.19371(18) 0.75056(17) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.1425(2) 0.27683(18) 0.77260(17) 0.0245(6) Uani 1 1 d . . . . .
C43 C 0.4281(3) 0.4906(2) 0.8179(2) 0.0249(7) Uani 1 1 d . . . . .
C2 C 0.1498(3) 0.1042(2) 0.8299(2) 0.0269(7) Uani 1 1 d . . . . .
H2 H 0.117628 0.045988 0.867801 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0224(3) 0.1709(2) 0.8531(2) 0.0244(6) Uani 1 1 d . . . . .
C25 C 0.3975(3) 0.1856(2) 0.6879(2) 0.0251(7) Uani 1 1 d . . . . .
C1 C 0.0933(3) 0.1865(2) 0.8170(2) 0.0238(6) Uani 1 1 d . . . . .
C42 C 0.5237(3) 0.5890(2) 0.8755(2) 0.0294(7) Uani 1 1 d . . . . .
H42 H 0.544694 0.606395 0.951651 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3918(3) 0.4645(2) 0.7047(2) 0.0257(7) Uani 1 1 d . . . . .
C3 C 0.2509(3) 0.1027(2) 0.7904(2) 0.0260(7) Uani 1 1 d . . . . .
C10 C 0.2899(3) -0.0023(2) 0.7893(2) 0.0280(7) Uani 1 1 d . . . . .
C26 C 0.3517(3) 0.1192(2) 0.5804(2) 0.0264(7) Uani 1 1 d . . . . .
C16 C 0.0795(3) 0.3598(2) 0.7550(2) 0.0269(7) Uani 1 1 d . . . . .
C9 C -0.0180(3) 0.1714(2) 0.9614(2) 0.0331(8) Uani 1 1 d . . . . .
H9 H 0.057461 0.184722 1.009025 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5914(3) 0.6655(2) 0.8185(2) 0.0267(7) Uani 1 1 d . . . . .
C30 C 0.5216(3) 0.2487(2) 0.7277(2) 0.0285(7) Uani 1 1 d . . . . .
C35 C 0.4521(3) 0.5357(2) 0.6469(2) 0.0307(7) Uani 1 1 d . . . . .
H35 H 0.425714 0.517958 0.571023 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0165(3) 0.3486(2) 0.6501(2) 0.0307(7) Uani 1 1 d . . . . .
C27 C 0.4341(3) 0.1184(2) 0.5170(2) 0.0333(8) Uani 1 1 d . . . . .
H27 H 0.404679 0.070538 0.445778 0.040 Uiso 1 1 calc R U . . .
C5 C -0.1343(3) 0.1482(2) 0.7852(2) 0.0301(7) Uani 1 1 d . . . . .
H5 H -0.139124 0.147891 0.711480 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5567(3) 0.6383(2) 0.7033(2) 0.0297(7) Uani 1 1 d . . . . .
C15 C 0.2006(3) -0.1165(2) 0.7463(2) 0.0319(7) Uani 1 1 d . . . . .
H15 H 0.119062 -0.124835 0.715413 0.038 Uiso 1 1 calc R U . . .
C8 C -0.1222(3) 0.1527(3) 0.9991(3) 0.0370(8) Uani 1 1 d . . . . .
H8 H -0.117517 0.155660 1.073238 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6945(3) 0.7671(2) 0.8720(3) 0.0348(8) Uani 1 1 d . . . . .
H40 H 0.717322 0.787527 0.948193 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0825(3) 0.4482(2) 0.8396(2) 0.0321(7) Uani 1 1 d . . . . .
C14 C 0.2322(3) -0.2174(3) 0.7492(2) 0.0355(8) Uani 1 1 d . . . . .
H14 H 0.172285 -0.294199 0.718942 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5991(3) 0.2478(3) 0.6584(3) 0.0357(8) Uani 1 1 d . . . . .
H29 H 0.683786 0.292493 0.684841 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0159(3) 0.2560(3) 0.5567(2) 0.0407(9) Uani 1 1 d . . . . .
H24A H 0.095950 0.279417 0.539125 0.061 Uiso 1 1 calc R U . . .
H24B H -0.047034 0.249510 0.494422 0.061 Uiso 1 1 calc R U . . .
H24C H -0.001544 0.179086 0.576001 0.061 Uiso 1 1 calc R U . . .
C7 C -0.2329(3) 0.1298(2) 0.9314(3) 0.0386(8) Uani 1 1 d . . . . .
H7 H -0.304614 0.116742 0.958141 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6279(3) 0.7123(2) 0.6492(3) 0.0371(8) Uani 1 1 d . . . . .
H37 H 0.605955 0.695455 0.573093 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4072(3) 0.0066(3) 0.8346(2) 0.0364(8) Uani 1 1 d . . . . .
H11 H 0.468021 0.083158 0.863729 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2173(3) 0.0542(3) 0.5357(2) 0.0379(8) Uani 1 1 d . . . . .
H31A H 0.187752 -0.006883 0.574878 0.057 Uiso 1 1 calc R U . . .
H31B H 0.202359 0.016449 0.459575 0.057 Uiso 1 1 calc R U . . .
H31C H 0.173924 0.110477 0.543502 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7617(3) 0.8365(3) 0.8164(3) 0.0409(9) Uani 1 1 d . . . . .
H39 H 0.831200 0.904125 0.854054 0.049 Uiso 1 1 calc R U . . .
C6 C -0.2389(3) 0.1258(2) 0.8236(3) 0.0366(8) Uani 1 1 d . . . . .
H6 H -0.315530 0.107669 0.775733 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7294(3) 0.8093(3) 0.7047(3) 0.0424(9) Uani 1 1 d . . . . .
H38 H 0.777481 0.857750 0.666636 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5575(3) 0.1842(3) 0.5524(2) 0.0348(8) Uani 1 1 d . . . . .
C22 C 0.1549(3) 0.4679(3) 0.9522(2) 0.0431(9) Uani 1 1 d . . . . .
H22A H 0.129200 0.394083 0.976714 0.065 Uiso 1 1 calc R U . . .
H22B H 0.140462 0.530772 1.000055 0.065 Uiso 1 1 calc R U . . .
H22C H 0.242014 0.491520 0.953114 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3493(3) -0.2062(3) 0.7954(3) 0.0421(9) Uani 1 1 d . . . . .
H13 H 0.369792 -0.275156 0.798077 0.050 Uiso 1 1 calc R U . . .
C33 C 0.5774(3) 0.3164(3) 0.8439(2) 0.0412(8) Uani 1 1 d . . . . .
H33A H 0.611425 0.401729 0.847441 0.062 Uiso 1 1 calc R U . . .
H33B H 0.642515 0.289525 0.874209 0.062 Uiso 1 1 calc R U . . .
H33C H 0.514314 0.301728 0.884984 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4383(3) -0.0934(3) 0.8386(3) 0.0452(9) Uani 1 1 d . . . . .
H12 H 0.519452 -0.085269 0.870521 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0462(3) 0.4264(3) 0.6347(3) 0.0426(9) Uani 1 1 d . . . . .
H20 H -0.088532 0.420219 0.563971 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0169(3) 0.5223(3) 0.8183(3) 0.0428(9) Uani 1 1 d . . . . .
H18 H 0.018055 0.582510 0.875742 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0495(3) 0.5115(3) 0.7169(3) 0.0488(10) Uani 1 1 d . . . . .
C32 C 0.6427(3) 0.1890(3) 0.4788(3) 0.0499(10) Uani 1 1 d . . . . .
H32A H 0.610450 0.115989 0.421575 0.075 Uiso 1 1 calc R U . . .
H32B H 0.723195 0.196543 0.519431 0.075 Uiso 1 1 calc R U . . .
H32C H 0.650192 0.257751 0.447137 0.075 Uiso 1 1 calc R U . . .
B1 B 0.2752(3) 0.3093(3) 0.7612(2) 0.0260(8) Uani 1 1 d . . . . .
C23 C -0.1227(4) 0.5915(3) 0.6985(4) 0.0758(14) Uani 1 1 d . . . . .
H23A H -0.162524 0.572564 0.622165 0.114 Uiso 1 1 calc R U . . .
H23B H -0.068053 0.674782 0.720830 0.114 Uiso 1 1 calc R U . . .
H23C H -0.184887 0.578851 0.740638 0.114 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
O2 C43 1.360(3) . ?
O2 B1 1.475(4) . ?
O1 C34 1.371(3) . ?
O1 B1 1.474(3) . ?
N2 C25 1.450(3) . ?
N2 C3 1.344(3) . ?
N2 B1 1.571(4) . ?
N1 C1 1.345(3) . ?
N1 C16 1.458(3) . ?
N1 B1 1.538(4) . ?
C43 C42 1.359(4) . ?
C43 C34 1.414(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(4) . ?
C2 C3 1.386(4) . ?
C4 C1 1.491(4) . ?
C4 C9 1.400(4) . ?
C4 C5 1.384(4) . ?
C25 C26 1.413(4) . ?
C25 C30 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.423(4) . ?
C34 C35 1.357(4) . ?
C3 C10 1.489(4) . ?
C10 C15 1.410(4) . ?
C10 C11 1.381(4) . ?
C26 C27 1.382(4) . ?
C26 C31 1.502(4) . ?
C16 C21 1.404(4) . ?
C16 C17 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.373(4) . ?
C41 C36 1.437(4) . ?
C41 C40 1.411(4) . ?
C30 C29 1.392(4) . ?
C30 C33 1.519(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.434(4) . ?
C21 C24 1.509(4) . ?
C21 C20 1.397(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C36 C37 1.400(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.398(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.372(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.361(4) . ?
C17 C22 1.508(4) . ?
C17 C18 1.397(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.393(4) . ?
C6 H6 0.9500 . ?
C38 H38 0.9500 . ?
C28 C32 1.499(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.398(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 H12 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.373(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 C23 1.517(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C43 O2 B1 107.2(2) . . ?
C34 O1 B1 106.5(2) . . ?
C25 N2 B1 116.9(2) . . ?
C3 N2 C25 121.6(2) . . ?
C3 N2 B1 121.3(2) . . ?
C1 N1 C16 119.8(2) . . ?
C1 N1 B1 120.7(2) . . ?
C16 N1 B1 118.4(2) . . ?
O2 C43 C34 109.9(2) . . ?
C42 C43 O2 127.8(3) . . ?
C42 C43 C34 122.3(3) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C3 C2 C1 123.2(2) . . ?
C9 C4 C1 117.4(3) . . ?
C5 C4 C1 124.1(3) . . ?
C5 C4 C9 118.4(3) . . ?
C26 C25 N2 117.2(3) . . ?
C30 C25 N2 122.0(2) . . ?
C30 C25 C26 120.6(3) . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 C4 121.8(2) . . ?
C2 C1 C4 118.0(2) . . ?
C43 C42 H42 120.9 . . ?
C43 C42 C41 118.2(3) . . ?
C41 C42 H42 120.9 . . ?
O1 C34 C43 110.1(2) . . ?
C35 C34 O1 128.2(3) . . ?
C35 C34 C43 121.7(3) . . ?
N2 C3 C2 119.5(3) . . ?
N2 C3 C10 121.5(3) . . ?
C2 C3 C10 118.9(2) . . ?
C15 C10 C3 118.2(3) . . ?
C11 C10 C3 123.1(3) . . ?
C11 C10 C15 118.5(3) . . ?
C25 C26 C31 120.9(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C31 121.1(3) . . ?
C21 C16 N1 118.2(3) . . ?
C17 C16 N1 120.9(3) . . ?
C17 C16 C21 120.9(3) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C42 C41 C36 119.8(3) . . ?
C40 C41 C42 121.7(3) . . ?
C40 C41 C36 118.4(3) . . ?
C25 C30 C29 118.5(3) . . ?
C25 C30 C33 123.2(3) . . ?
C29 C30 C33 118.3(3) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.3(3) . . ?
C36 C35 H35 120.8 . . ?
C16 C21 C24 121.6(3) . . ?
C20 C21 C16 117.7(3) . . ?
C20 C21 C24 120.7(3) . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.0(3) . . ?
C28 C27 H27 118.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C35 C36 C41 119.6(3) . . ?
C37 C36 C41 118.6(3) . . ?
C37 C36 C35 121.8(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C16 C17 C22 122.6(3) . . ?
C16 C17 C18 118.2(3) . . ?
C18 C17 C22 119.1(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C30 C29 H29 118.8 . . ?
C28 C29 C30 122.5(3) . . ?
C28 C29 H29 118.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C38 C39 H39 119.7 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 C32 121.6(3) . . ?
C29 C28 C32 121.1(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C21 C20 H20 118.5 . . ?
C19 C20 C21 123.1(3) . . ?
C19 C20 H20 118.5 . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C23 122.0(4) . . ?
C18 C19 C23 120.6(4) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 B1 N2 110.9(2) . . ?
O2 B1 N1 109.9(2) . . ?
O1 B1 O2 105.6(2) . . ?
O1 B1 N2 109.8(2) . . ?
O1 B1 N1 112.4(2) . . ?
N1 B1 N2 108.3(2) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C43 C42 C41 175.0(3) . . . . ?
O2 C43 C34 O1 2.0(3) . . . . ?
O2 C43 C34 C35 -176.5(3) . . . . ?
O1 C34 C35 C36 -176.9(3) . . . . ?
N2 C25 C26 C27 174.9(2) . . . . ?
N2 C25 C26 C31 -3.6(4) . . . . ?
N2 C25 C30 C29 -172.2(3) . . . . ?
N2 C25 C30 C33 9.3(4) . . . . ?
N2 C3 C10 C15 -128.7(3) . . . . ?
N2 C3 C10 C11 55.7(4) . . . . ?
N1 C16 C21 C24 -1.7(4) . . . . ?
N1 C16 C21 C20 178.3(2) . . . . ?
N1 C16 C17 C22 3.1(4) . . . . ?
N1 C16 C17 C18 -177.8(2) . . . . ?
C43 O2 B1 O1 -7.7(3) . . . . ?
C43 O2 B1 N2 111.3(2) . . . . ?
C43 O2 B1 N1 -129.1(2) . . . . ?
C43 C42 C41 C36 1.0(4) . . . . ?
C43 C42 C41 C40 -177.7(3) . . . . ?
C43 C34 C35 C36 1.3(4) . . . . ?
C2 C3 C10 C15 48.9(4) . . . . ?
C2 C3 C10 C11 -126.7(3) . . . . ?
C4 C9 C8 C7 1.9(5) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
C25 N2 C3 C2 -166.6(3) . . . . ?
C25 N2 C3 C10 11.0(4) . . . . ?
C25 N2 B1 O2 -89.6(3) . . . . ?
C25 N2 B1 O1 26.7(3) . . . . ?
C25 N2 B1 N1 149.7(2) . . . . ?
C25 C26 C27 C28 -3.4(4) . . . . ?
C25 C30 C29 C28 -1.5(4) . . . . ?
C1 N1 C16 C21 -103.7(3) . . . . ?
C1 N1 C16 C17 76.8(3) . . . . ?
C1 N1 B1 O2 -92.8(3) . . . . ?
C1 N1 B1 O1 150.0(2) . . . . ?
C1 N1 B1 N2 28.5(3) . . . . ?
C1 C2 C3 N2 9.7(4) . . . . ?
C1 C2 C3 C10 -168.0(3) . . . . ?
C1 C4 C9 C8 -177.4(3) . . . . ?
C1 C4 C5 C6 175.0(3) . . . . ?
C42 C43 C34 O1 179.8(3) . . . . ?
C42 C43 C34 C35 1.3(5) . . . . ?
C42 C41 C36 C35 1.5(4) . . . . ?
C42 C41 C36 C37 -177.4(3) . . . . ?
C42 C41 C40 C39 177.0(3) . . . . ?
C34 O1 B1 O2 8.8(3) . . . . ?
C34 O1 B1 N2 -110.8(3) . . . . ?
C34 O1 B1 N1 128.5(2) . . . . ?
C34 C43 C42 C41 -2.4(4) . . . . ?
C34 C35 C36 C41 -2.6(4) . . . . ?
C34 C35 C36 C37 176.3(3) . . . . ?
C3 N2 C25 C26 76.7(3) . . . . ?
C3 N2 C25 C30 -109.1(3) . . . . ?
C3 N2 B1 O2 95.6(3) . . . . ?
C3 N2 B1 O1 -148.1(2) . . . . ?
C3 N2 B1 N1 -25.0(3) . . . . ?
C3 C2 C1 N1 -6.1(4) . . . . ?
C3 C2 C1 C4 173.7(3) . . . . ?
C3 C10 C15 C14 -176.5(2) . . . . ?
C3 C10 C11 C12 175.5(3) . . . . ?
C10 C15 C14 C13 1.2(4) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C26 C25 C30 C29 1.8(4) . . . . ?
C26 C25 C30 C33 -176.7(3) . . . . ?
C26 C27 C28 C29 3.7(4) . . . . ?
C26 C27 C28 C32 -175.0(3) . . . . ?
C16 N1 C1 C2 177.3(2) . . . . ?
C16 N1 C1 C4 -2.5(4) . . . . ?
C16 N1 B1 O2 74.9(3) . . . . ?
C16 N1 B1 O1 -42.3(3) . . . . ?
C16 N1 B1 N2 -163.8(2) . . . . ?
C16 C21 C20 C19 -0.6(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C9 C4 C1 N1 -121.0(3) . . . . ?
C9 C4 C1 C2 59.2(4) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C41 C36 C37 C38 0.1(5) . . . . ?
C41 C40 C39 C38 0.7(5) . . . . ?
C30 C25 C26 C27 0.6(4) . . . . ?
C30 C25 C26 C31 -177.9(2) . . . . ?
C30 C29 C28 C27 -1.1(4) . . . . ?
C30 C29 C28 C32 177.5(3) . . . . ?
C35 C36 C37 C38 -178.8(3) . . . . ?
C21 C16 C17 C22 -176.4(3) . . . . ?
C21 C16 C17 C18 2.7(4) . . . . ?
C21 C20 C19 C18 2.7(5) . . . . ?
C21 C20 C19 C23 -177.4(3) . . . . ?
C5 C4 C1 N1 63.5(4) . . . . ?
C5 C4 C1 C2 -116.2(3) . . . . ?
C5 C4 C9 C8 -1.6(4) . . . . ?
C36 C41 C40 C39 -1.7(4) . . . . ?
C36 C37 C38 C39 -1.1(5) . . . . ?
C15 C10 C11 C12 -0.1(4) . . . . ?
C15 C14 C13 C12 -1.0(5) . . . . ?
C8 C7 C6 C5 -1.9(4) . . . . ?
C40 C41 C36 C35 -179.8(3) . . . . ?
C40 C41 C36 C37 1.3(4) . . . . ?
C40 C39 C38 C37 0.8(5) . . . . ?
C17 C16 C21 C24 177.8(3) . . . . ?
C17 C16 C21 C20 -2.2(4) . . . . ?
C17 C18 C19 C20 -2.2(5) . . . . ?
C17 C18 C19 C23 177.9(3) . . . . ?
C14 C13 C12 C11 0.2(5) . . . . ?
C24 C21 C20 C19 179.4(3) . . . . ?
C11 C10 C15 C14 -0.7(4) . . . . ?
C31 C26 C27 C28 175.0(3) . . . . ?
C22 C17 C18 C19 178.7(3) . . . . ?
C33 C30 C29 C28 177.0(3) . . . . ?
B1 O2 C43 C42 -173.9(3) . . . . ?
B1 O2 C43 C34 3.8(3) . . . . ?
B1 O1 C34 C43 -6.8(3) . . . . ?
B1 O1 C34 C35 171.6(3) . . . . ?
B1 N2 C25 C26 -98.1(3) . . . . ?
B1 N2 C25 C30 76.1(3) . . . . ?
B1 N2 C3 C2 7.9(4) . . . . ?
B1 N2 C3 C10 -174.5(2) . . . . ?
B1 N1 C1 C2 -15.2(4) . . . . ?
B1 N1 C1 C4 165.1(2) . . . . ?
B1 N1 C16 C21 88.5(3) . . . . ?
B1 N1 C16 C17 -91.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_Mes_cath
_database_code_depnum_ccdc_archive 'CCDC 2529537'
loop_
_audit_author_name
_audit_author_address
'Shunichiro Ito'
;Kyoto University
Japan
;
_audit_update_record             
;
2026-02-07 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2026-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H37 B N2 O2'
_chemical_formula_sum            'C39 H37 B N2 O2'
_chemical_formula_weight         576.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4123(17)
_cell_length_b                   20.137(4)
_cell_length_c                   18.880(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.955(3)
_cell_angle_gamma                90
_cell_volume                     3116.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1224
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24961
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.104
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9700
	          2theta: -20.0146
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9700
	          2theta: -20.0146
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5752
_reflns_number_total             7110
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+0.0136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C38(H38), C15(H15), C29(H29), C11(H11), C27(H27), C14(H14), C18(H18),
 C5(H5), C35(H35), C37(H37), C9(H9), C13(H13), C20(H20), C12(H12), C6(H6),
 C36(H36), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.54282(9) 0.75435(3) 0.65639(4) 0.02459(18) Uani 1 1 d . . . . .
O1 O 0.74785(9) 0.69678(4) 0.61573(4) 0.02672(19) Uani 1 1 d . . . . .
N1 N 0.66667(11) 0.65415(4) 0.72590(5) 0.0237(2) Uani 1 1 d . . . . .
N2 N 0.82374(11) 0.76172(4) 0.73208(5) 0.0233(2) Uani 1 1 d . . . . .
C3 C 0.90456(13) 0.74466(5) 0.79891(6) 0.0240(2) Uani 1 1 d . . . . .
C39 C 0.51875(14) 0.75847(5) 0.58253(6) 0.0237(2) Uani 1 1 d . . . . .
C16 C 0.53381(14) 0.61151(5) 0.69003(6) 0.0241(2) Uani 1 1 d . . . . .
C25 C 0.83052(13) 0.82927(5) 0.70532(6) 0.0229(2) Uani 1 1 d . . . . .
C30 C 0.73855(13) 0.87823(5) 0.73106(6) 0.0251(2) Uani 1 1 d . . . . .
C1 C 0.75204(14) 0.64052(5) 0.79304(6) 0.0246(2) Uani 1 1 d . . . . .
C10 C 1.02290(13) 0.79034(5) 0.84589(6) 0.0244(2) Uani 1 1 d . . . . .
C34 C 0.63824(14) 0.72285(5) 0.55840(6) 0.0256(2) Uani 1 1 d . . . . .
C17 C 0.37943(14) 0.62058(5) 0.70490(6) 0.0255(2) Uani 1 1 d . . . . .
C4 C 0.71557(13) 0.58128(5) 0.83438(6) 0.0265(2) Uani 1 1 d . . . . .
C2 C 0.87413(14) 0.68350(5) 0.82788(6) 0.0275(3) Uani 1 1 d . . . . .
H2 H 0.939847 0.670589 0.873531 0.033 Uiso 1 1 calc R U . . .
C38 C 0.39842(15) 0.79194(6) 0.53473(6) 0.0292(3) Uani 1 1 d . . . . .
H38 H 0.317930 0.816926 0.551181 0.035 Uiso 1 1 calc R U . . .
C26 C 0.91951(14) 0.84382(5) 0.65330(6) 0.0268(2) Uani 1 1 d . . . . .
C15 C 1.01780(14) 0.79593(5) 0.91898(6) 0.0290(3) Uani 1 1 d . . . . .
H15 H 0.939945 0.770937 0.937259 0.035 Uiso 1 1 calc R U . . .
C29 C 0.74227(14) 0.94230(5) 0.70488(6) 0.0286(3) Uani 1 1 d . . . . .
H29 H 0.682484 0.976021 0.722669 0.034 Uiso 1 1 calc R U . . .
C28 C 0.83095(15) 0.95896(6) 0.65324(7) 0.0311(3) Uani 1 1 d . . . . .
C11 C 1.14066(14) 0.82635(5) 0.82068(7) 0.0278(3) Uani 1 1 d . . . . .
H11 H 1.146988 0.822882 0.771200 0.033 Uiso 1 1 calc R U . . .
C33 C 0.63598(15) 0.86214(6) 0.78475(6) 0.0305(3) Uani 1 1 d . . . . .
H33A H 0.555773 0.827990 0.764295 0.046 Uiso 1 1 calc R U . . .
H33B H 0.579166 0.902281 0.794977 0.046 Uiso 1 1 calc R U . . .
H33C H 0.706259 0.845678 0.829915 0.046 Uiso 1 1 calc R U . . .
C27 C 0.91624(15) 0.90900(6) 0.62791(6) 0.0303(3) Uani 1 1 d . . . . .
H27 H 0.974908 0.919424 0.591825 0.036 Uiso 1 1 calc R U . . .
C14 C 1.12471(15) 0.83741(6) 0.96528(7) 0.0328(3) Uani 1 1 d . . . . .
H14 H 1.118932 0.841178 1.014802 0.039 Uiso 1 1 calc R U . . .
C18 C 0.25337(15) 0.57961(6) 0.67009(6) 0.0309(3) Uani 1 1 d . . . . .
H18 H 0.147895 0.585595 0.679385 0.037 Uiso 1 1 calc R U . . .
C5 C 0.71317(15) 0.51639(5) 0.80820(7) 0.0314(3) Uani 1 1 d . . . . .
H5 H 0.734518 0.508193 0.761660 0.038 Uiso 1 1 calc R U . . .
C35 C 0.63642(16) 0.71676(6) 0.48588(6) 0.0315(3) Uani 1 1 d . . . . .
H35 H 0.715134 0.690515 0.469652 0.038 Uiso 1 1 calc R U . . .
C21 C 0.56117(15) 0.56360(5) 0.64059(6) 0.0286(3) Uani 1 1 d . . . . .
C37 C 0.39900(16) 0.78778(6) 0.46053(7) 0.0348(3) Uani 1 1 d . . . . .
H37 H 0.318451 0.811002 0.426117 0.042 Uiso 1 1 calc R U . . .
C19 C 0.27627(16) 0.53012(6) 0.62209(6) 0.0337(3) Uani 1 1 d . . . . .
C9 C 0.68805(15) 0.59165(6) 0.90349(7) 0.0325(3) Uani 1 1 d . . . . .
H9 H 0.692412 0.635458 0.922518 0.039 Uiso 1 1 calc R U . . .
C13 C 1.23949(15) 0.87323(6) 0.93951(7) 0.0342(3) Uani 1 1 d . . . . .
H13 H 1.312295 0.902030 0.971055 0.041 Uiso 1 1 calc R U . . .
C20 C 0.42976(16) 0.52333(6) 0.60789(6) 0.0324(3) Uani 1 1 d . . . . .
H20 H 0.446530 0.490051 0.574650 0.039 Uiso 1 1 calc R U . . .
C22 C 0.34977(15) 0.67175(6) 0.75839(7) 0.0322(3) Uani 1 1 d . . . . .
H22A H 0.409907 0.659547 0.807333 0.048 Uiso 1 1 calc R U . . .
H22B H 0.232885 0.673864 0.757352 0.048 Uiso 1 1 calc R U . . .
H22C H 0.387185 0.715229 0.745392 0.048 Uiso 1 1 calc R U . . .
C12 C 1.24820(15) 0.86705(6) 0.86739(7) 0.0318(3) Uani 1 1 d . . . . .
H12 H 1.328832 0.891003 0.849892 0.038 Uiso 1 1 calc R U . . .
C6 C 0.67964(15) 0.46389(6) 0.85007(7) 0.0368(3) Uani 1 1 d . . . . .
H6 H 0.677644 0.419837 0.831871 0.044 Uiso 1 1 calc R U . . .
C31 C 1.02508(15) 0.79357(6) 0.62633(7) 0.0353(3) Uani 1 1 d . . . . .
H31A H 1.019442 0.750995 0.650802 0.053 Uiso 1 1 calc R U . . .
H31B H 1.138221 0.809258 0.636913 0.053 Uiso 1 1 calc R U . . .
H31C H 0.986168 0.787794 0.573749 0.053 Uiso 1 1 calc R U . . .
C36 C 0.51441(16) 0.75060(6) 0.43679(7) 0.0364(3) Uani 1 1 d . . . . .
H36 H 0.510912 0.747954 0.386220 0.044 Uiso 1 1 calc R U . . .
C32 C 0.83328(18) 1.02963(6) 0.62664(8) 0.0431(3) Uani 1 1 d . . . . .
H32A H 0.721158 1.044896 0.607766 0.065 Uiso 1 1 calc R U . . .
H32B H 0.893623 1.031585 0.587913 0.065 Uiso 1 1 calc R U . . .
H32C H 0.886551 1.058247 0.667000 0.065 Uiso 1 1 calc R U . . .
C8 C 0.65432(17) 0.53883(6) 0.94501(7) 0.0394(3) Uani 1 1 d . . . . .
H8 H 0.634838 0.546606 0.991969 0.047 Uiso 1 1 calc R U . . .
C24 C 0.72535(17) 0.55202(6) 0.62312(7) 0.0395(3) Uani 1 1 d . . . . .
H24A H 0.725411 0.570592 0.575146 0.059 Uiso 1 1 calc R U . . .
H24B H 0.747106 0.504210 0.622958 0.059 Uiso 1 1 calc R U . . .
H24C H 0.810206 0.573718 0.659894 0.059 Uiso 1 1 calc R U . . .
C7 C 0.64912(16) 0.47501(6) 0.91800(8) 0.0401(3) Uani 1 1 d . . . . .
H7 H 0.624620 0.438817 0.946036 0.048 Uiso 1 1 calc R U . . .
C23 C 0.13787(18) 0.48417(7) 0.58895(8) 0.0481(4) Uani 1 1 d . . . . .
H23A H 0.109708 0.456623 0.627150 0.072 Uiso 1 1 calc R U . . .
H23B H 0.171333 0.455573 0.552884 0.072 Uiso 1 1 calc R U . . .
H23C H 0.042692 0.510453 0.565302 0.072 Uiso 1 1 calc R U . . .
B1 B 0.69553(16) 0.71659(6) 0.68230(7) 0.0236(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C39 1.3660(13) . ?
O2 B1 1.4784(15) . ?
O1 C34 1.3600(13) . ?
O1 B1 1.4767(14) . ?
N1 C16 1.4512(14) . ?
N1 C1 1.3377(14) . ?
N1 B1 1.5514(15) . ?
N2 C3 1.3369(14) . ?
N2 C25 1.4564(13) . ?
N2 B1 1.5550(15) . ?
C3 C10 1.4925(15) . ?
C3 C2 1.3945(15) . ?
C39 C34 1.3920(16) . ?
C39 C38 1.3725(16) . ?
C16 C17 1.4009(15) . ?
C16 C21 1.3969(15) . ?
C25 C30 1.4054(15) . ?
C25 C26 1.3931(15) . ?
C30 C29 1.3845(15) . ?
C30 C33 1.5064(16) . ?
C1 C4 1.4946(15) . ?
C1 C2 1.3905(16) . ?
C10 C15 1.3948(16) . ?
C10 C11 1.3947(16) . ?
C34 C35 1.3713(15) . ?
C17 C18 1.3873(16) . ?
C17 C22 1.5023(16) . ?
C4 C5 1.3955(16) . ?
C4 C9 1.3911(16) . ?
C2 H2 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.4044(16) . ?
C26 C27 1.3955(16) . ?
C26 C31 1.5081(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.3850(17) . ?
C29 H29 0.9500 . ?
C29 C28 1.3949(16) . ?
C28 C27 1.3818(16) . ?
C28 C32 1.5106(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3821(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.3784(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3891(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3864(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.3966(18) . ?
C21 C20 1.3980(17) . ?
C21 C24 1.5083(17) . ?
C37 H37 0.9500 . ?
C37 C36 1.3781(18) . ?
C19 C20 1.3832(18) . ?
C19 C23 1.5088(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.3878(16) . ?
C13 H13 0.9500 . ?
C13 C12 1.3854(17) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.3815(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.3797(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 H7 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C39 O2 B1 106.73(8) . . ?
C34 O1 B1 107.14(9) . . ?
C16 N1 B1 115.32(9) . . ?
C1 N1 C16 120.97(9) . . ?
C1 N1 B1 123.67(9) . . ?
C3 N2 C25 121.07(9) . . ?
C3 N2 B1 123.87(9) . . ?
C25 N2 B1 114.32(9) . . ?
N2 C3 C10 122.19(9) . . ?
N2 C3 C2 119.86(10) . . ?
C2 C3 C10 117.90(10) . . ?
O2 C39 C34 110.50(10) . . ?
O2 C39 C38 128.30(10) . . ?
C38 C39 C34 121.20(11) . . ?
C17 C16 N1 118.74(9) . . ?
C21 C16 N1 119.71(10) . . ?
C21 C16 C17 121.54(10) . . ?
C30 C25 N2 117.89(9) . . ?
C26 C25 N2 120.66(9) . . ?
C26 C25 C30 121.38(10) . . ?
C25 C30 C33 121.64(10) . . ?
C29 C30 C25 118.17(10) . . ?
C29 C30 C33 120.19(10) . . ?
N1 C1 C4 121.95(10) . . ?
N1 C1 C2 120.21(10) . . ?
C2 C1 C4 117.78(10) . . ?
C15 C10 C3 118.25(10) . . ?
C11 C10 C3 123.21(10) . . ?
C11 C10 C15 118.52(10) . . ?
O1 C34 C39 110.42(10) . . ?
O1 C34 C35 127.87(11) . . ?
C35 C34 C39 121.71(11) . . ?
C16 C17 C22 121.69(10) . . ?
C18 C17 C16 118.16(10) . . ?
C18 C17 C22 120.13(10) . . ?
C5 C4 C1 123.42(10) . . ?
C9 C4 C1 117.83(10) . . ?
C9 C4 C5 118.71(10) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 C3 123.04(11) . . ?
C1 C2 H2 118.5 . . ?
C39 C38 H38 121.3 . . ?
C39 C38 C37 117.36(11) . . ?
C37 C38 H38 121.3 . . ?
C25 C26 C27 117.88(10) . . ?
C25 C26 C31 123.17(10) . . ?
C27 C26 C31 118.87(10) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.89(11) . . ?
C14 C15 H15 119.6 . . ?
C30 C29 H29 118.9 . . ?
C30 C29 C28 122.14(11) . . ?
C28 C29 H29 118.9 . . ?
C29 C28 C32 120.50(11) . . ?
C27 C28 C29 117.86(10) . . ?
C27 C28 C32 121.63(11) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.26(11) . . ?
C12 C11 H11 119.9 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.53(10) . . ?
C28 C27 H27 118.7 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.00(11) . . ?
C13 C14 H14 120.0 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.19(11) . . ?
C19 C18 H18 118.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.06(12) . . ?
C6 C5 H5 120.0 . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.45(12) . . ?
C36 C35 H35 121.3 . . ?
C16 C21 C20 117.60(11) . . ?
C16 C21 C24 123.30(11) . . ?
C20 C21 C24 119.07(10) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.14(12) . . ?
C36 C37 H37 119.4 . . ?
C18 C19 C23 120.24(12) . . ?
C20 C19 C18 117.99(11) . . ?
C20 C19 C23 121.74(12) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.85(11) . . ?
C8 C9 H9 119.6 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.70(11) . . ?
C12 C13 H13 120.2 . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.49(11) . . ?
C19 C20 H20 118.8 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C12 C13 120.61(11) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.63(11) . . ?
C7 C6 H6 119.7 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.05(12) . . ?
C37 C36 H36 119.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 119.92(12) . . ?
C7 C8 H8 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.80(11) . . ?
C8 C7 H7 120.1 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 B1 N1 111.38(9) . . ?
O2 B1 N2 109.45(9) . . ?
O1 B1 O2 105.07(9) . . ?
O1 B1 N1 110.16(9) . . ?
O1 B1 N2 111.94(9) . . ?
N1 B1 N2 108.83(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
O2 C39 C34 O1 -2.60(12) . . . . ?
O2 C39 C34 C35 176.92(9) . . . . ?
O2 C39 C38 C37 -179.24(10) . . . . ?
O1 C34 C35 C36 -177.32(10) . . . . ?
N1 C16 C17 C18 179.82(9) . . . . ?
N1 C16 C17 C22 -1.79(15) . . . . ?
N1 C16 C21 C20 179.47(10) . . . . ?
N1 C16 C21 C24 1.59(16) . . . . ?
N1 C1 C4 C5 55.91(15) . . . . ?
N1 C1 C4 C9 -126.28(12) . . . . ?
N1 C1 C2 C3 5.97(16) . . . . ?
N2 C3 C10 C15 136.29(11) . . . . ?
N2 C3 C10 C11 -45.35(16) . . . . ?
N2 C3 C2 C1 -5.73(17) . . . . ?
N2 C25 C30 C29 -178.91(10) . . . . ?
N2 C25 C30 C33 0.14(16) . . . . ?
N2 C25 C26 C27 177.67(10) . . . . ?
N2 C25 C26 C31 -5.56(17) . . . . ?
C3 N2 C25 C30 -75.89(13) . . . . ?
C3 N2 C25 C26 107.06(13) . . . . ?
C3 N2 B1 O2 127.73(10) . . . . ?
C3 N2 B1 O1 -116.20(11) . . . . ?
C3 N2 B1 N1 5.80(14) . . . . ?
C3 C10 C15 C14 179.88(10) . . . . ?
C3 C10 C11 C12 -179.02(10) . . . . ?
C39 O2 B1 O1 -3.38(10) . . . . ?
C39 O2 B1 N1 -122.64(9) . . . . ?
C39 O2 B1 N2 116.98(9) . . . . ?
C39 C34 C35 C36 3.25(17) . . . . ?
C39 C38 C37 C36 1.06(17) . . . . ?
C16 N1 C1 C4 -0.06(15) . . . . ?
C16 N1 C1 C2 -177.11(10) . . . . ?
C16 N1 B1 O2 51.22(12) . . . . ?
C16 N1 B1 O1 -64.96(12) . . . . ?
C16 N1 B1 N2 171.97(8) . . . . ?
C16 C17 C18 C19 0.62(17) . . . . ?
C16 C21 C20 C19 0.89(17) . . . . ?
C25 N2 C3 C10 -8.40(15) . . . . ?
C25 N2 C3 C2 168.86(9) . . . . ?
C25 N2 B1 O2 -42.51(11) . . . . ?
C25 N2 B1 O1 73.56(11) . . . . ?
C25 N2 B1 N1 -164.44(8) . . . . ?
C25 C30 C29 C28 1.35(17) . . . . ?
C25 C26 C27 C28 1.05(18) . . . . ?
C30 C25 C26 C27 0.73(17) . . . . ?
C30 C25 C26 C31 177.50(11) . . . . ?
C30 C29 C28 C27 0.33(18) . . . . ?
C30 C29 C28 C32 -179.35(11) . . . . ?
C1 N1 C16 C17 83.45(13) . . . . ?
C1 N1 C16 C21 -97.91(12) . . . . ?
C1 N1 B1 O2 -126.31(11) . . . . ?
C1 N1 B1 O1 117.50(11) . . . . ?
C1 N1 B1 N2 -5.57(14) . . . . ?
C1 C4 C5 C6 179.44(11) . . . . ?
C1 C4 C9 C8 -179.69(11) . . . . ?
C10 C3 C2 C1 171.65(10) . . . . ?
C10 C15 C14 C13 -0.83(17) . . . . ?
C10 C11 C12 C13 -0.71(17) . . . . ?
C34 O1 B1 O2 1.88(11) . . . . ?
C34 O1 B1 N1 121.95(9) . . . . ?
C34 O1 B1 N2 -116.82(10) . . . . ?
C34 C39 C38 C37 1.15(16) . . . . ?
C34 C35 C36 C37 -1.00(17) . . . . ?
C17 C16 C21 C20 -1.93(16) . . . . ?
C17 C16 C21 C24 -179.82(11) . . . . ?
C17 C18 C19 C20 -1.62(17) . . . . ?
C17 C18 C19 C23 176.37(11) . . . . ?
C4 C1 C2 C3 -171.21(10) . . . . ?
C4 C5 C6 C7 -0.31(19) . . . . ?
C4 C9 C8 C7 0.5(2) . . . . ?
C2 C3 C10 C15 -41.02(14) . . . . ?
C2 C3 C10 C11 137.33(11) . . . . ?
C2 C1 C4 C5 -126.97(12) . . . . ?
C2 C1 C4 C9 50.84(14) . . . . ?
C38 C39 C34 O1 177.07(9) . . . . ?
C38 C39 C34 C35 -3.41(17) . . . . ?
C38 C37 C36 C35 -1.15(18) . . . . ?
C26 C25 C30 C29 -1.89(17) . . . . ?
C26 C25 C30 C33 177.16(11) . . . . ?
C15 C10 C11 C12 -0.67(16) . . . . ?
C15 C14 C13 C12 -0.58(18) . . . . ?
C29 C28 C27 C26 -1.57(18) . . . . ?
C11 C10 C15 C14 1.44(16) . . . . ?
C33 C30 C29 C28 -177.72(11) . . . . ?
C14 C13 C12 C11 1.35(18) . . . . ?
C18 C19 C20 C21 0.84(18) . . . . ?
C5 C4 C9 C8 -1.77(18) . . . . ?
C5 C6 C7 C8 -1.0(2) . . . . ?
C21 C16 C17 C18 1.21(16) . . . . ?
C21 C16 C17 C22 179.60(10) . . . . ?
C9 C4 C5 C6 1.65(17) . . . . ?
C9 C8 C7 C6 0.8(2) . . . . ?
C22 C17 C18 C19 -177.79(10) . . . . ?
C31 C26 C27 C28 -175.86(11) . . . . ?
C32 C28 C27 C26 178.11(12) . . . . ?
C24 C21 C20 C19 178.87(11) . . . . ?
C23 C19 C20 C21 -177.13(11) . . . . ?
B1 O2 C39 C34 3.70(11) . . . . ?
B1 O2 C39 C38 -175.94(11) . . . . ?
B1 O1 C34 C39 0.30(12) . . . . ?
B1 O1 C34 C35 -179.19(11) . . . . ?
B1 N1 C16 C17 -94.16(11) . . . . ?
B1 N1 C16 C21 84.48(12) . . . . ?
B1 N1 C1 C4 177.35(9) . . . . ?
B1 N1 C1 C2 0.29(16) . . . . ?
B1 N2 C3 C10 -178.01(9) . . . . ?
B1 N2 C3 C2 -0.75(16) . . . . ?
B1 N2 C25 C30 94.65(12) . . . . ?
B1 N2 C25 C26 -82.40(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

