# Supplementary Information (SI) for Chemical Science.
# 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 
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data_b24060504a0900_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2qs0j2
_database_code_depnum_ccdc_archive 'CCDC 2525524'
loop_
_audit_author_name
_audit_author_address
DiMe-BN
;SunYatsenUniversity
China
;
_audit_update_record             
;
2026-01-24 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 B N3'
_chemical_formula_sum            'C48 H42 B N3'
_chemical_formula_weight         671.65
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   13.5910(12)
_cell_length_b                   15.8938(14)
_cell_length_c                   17.5237(15)
_cell_angle_alpha                100.293(2)
_cell_angle_beta                 92.957(2)
_cell_angle_gamma                92.041(2)
_cell_volume                     3715.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.362
_cell_measurement_theta_min      2.461
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9087.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       STICK
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            118971
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.362
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14697
_reflns_number_total             15933
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         15933
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.075
_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)+(0.0525P)²+1.0947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H79-H37
 2 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16), C20(H20), C34(H34), C44(H44), C56(H56), C58(H58), C64(H64),
 C66(H66), C70(H70), C72(H72), C74(H74), C80(H80), C82(H82), C84(H84), C88(H88),
  C3(H3), C49(H49), C25(H25), C51(H51), C27(H27), C55(H55), C7(H7), C57(H57),
 C29(H29), C59(H59), C15(H15), C61(H61), C31(H31), C67(H67), C17(H17), C35(H35),
  C71(H71), C9(H9), C37(H37), C75(H75), C19(H19), C77(H77), C79(H79), C5(H5),
 C83(H83), C85(H85), C87(H87), C11(H11), C89(H89), C45(H45), C23(H23), C93(H93)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C53(H53A,H53B,H53C), C2(H2A,H2B,H2C), C69(H69A,H69B,
 H69C), C39(H39A,H39B,H39C), C81(H81A,H81B,H81C), C41(H41A,H41B,H41C), C21(H21A,
 H21B,H21C), C43(H43A,H43B,H43C), C91(H91A,H91B,H91C), C47(H47A,H47B,H47C),
 C95(H95A,H95B,H95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 1.03590(6) 0.80204(6) 0.48908(5) 0.02480(18) Uani 1 1 d . . . . .
N4 N 0.96871(6) 0.94014(6) 0.75028(5) 0.02405(18) Uani 1 1 d . . . . .
N6 N 1.20311(7) 0.66102(6) 0.86307(5) 0.02659(19) Uani 1 1 d . . . . .
N3 N 1.53450(7) 0.69624(6) 0.97924(5) 0.02607(19) Uani 1 1 d . . . . .
N2 N 0.70080(6) 0.83851(6) 0.56421(5) 0.02508(18) Uani 1 1 d . . . . .
N5 N 1.46891(7) 0.53029(6) 0.71958(5) 0.02693(19) Uani 1 1 d . . . . .
C1 C 0.93706(7) 0.89835(6) 0.67585(6) 0.02178(19) Uani 1 1 d . . . . .
C4 C 0.83603(7) 0.88785(6) 0.65711(6) 0.0236(2) Uani 1 1 d . . . . .
H4 H 0.790415 0.908489 0.694572 0.028(3) Uiso 1 1 calc R . . . .
C6 C 1.00758(7) 0.87052(6) 0.62104(6) 0.02165(19) Uani 1 1 d . . . . .
C8 C 1.43711(8) 0.58315(7) 0.78539(6) 0.0247(2) Uani 1 1 d . . . . .
C10 C 0.80259(7) 0.84687(6) 0.58305(6) 0.0225(2) Uani 1 1 d . . . . .
C12 C 0.96987(7) 0.82858(6) 0.54618(6) 0.02198(19) Uani 1 1 d . . . . .
C14 C 0.63440(7) 0.84420(7) 0.62582(6) 0.0259(2) Uani 1 1 d . . . . .
C16 C 0.86903(8) 0.81421(6) 0.52816(6) 0.0239(2) Uani 1 1 d . . . . .
H16 H 0.845572 0.782497 0.479018 0.035(3) Uiso 1 1 calc R . . . .
C18 C 1.13445(8) 0.65136(7) 0.79801(6) 0.0252(2) Uani 1 1 d . . . . .
C20 C 1.36984(8) 0.68230(7) 0.91900(6) 0.0267(2) Uani 1 1 d . . . . .
H20 H 1.346651 0.716191 0.964215 0.035(4) Uiso 1 1 calc R . . . .
C22 C 1.46943(8) 0.66528(7) 0.91509(6) 0.0245(2) Uani 1 1 d . . . . .
C24 C 1.50640(8) 0.61537(6) 0.84807(6) 0.0240(2) Uani 1 1 d . . . . .
C26 C 1.63692(8) 0.68776(7) 0.97942(6) 0.0272(2) Uani 1 1 d . . . . .
C28 C 1.13803(8) 0.81984(7) 0.49944(6) 0.0259(2) Uani 1 1 d . . . . .
C30 C 1.30425(8) 0.64906(7) 0.85579(6) 0.0254(2) Uani 1 1 d . . . . .
C32 C 0.66335(8) 0.83728(7) 0.48682(6) 0.0253(2) Uani 1 1 d . . . . .
C34 C 1.33773(8) 0.60084(7) 0.78845(6) 0.0265(2) Uani 1 1 d . . . . .
H34 H 1.293096 0.580257 0.745063 0.036(4) Uiso 1 1 calc R . . . .
C36 C 0.99592(8) 0.76260(7) 0.41251(6) 0.0254(2) Uani 1 1 d . . . . .
C38 C 0.89425(7) 0.95510(7) 0.80663(6) 0.0244(2) Uani 1 1 d . . . . .
C40 C 0.95958(8) 0.81541(7) 0.36274(6) 0.0292(2) Uani 1 1 d . . . . .
C42 C 0.84901(8) 1.03368(7) 0.81876(6) 0.0265(2) Uani 1 1 d . . . . .
C44 C 1.15697(8) 0.68471(7) 0.73199(7) 0.0296(2) Uani 1 1 d . . . . .
H44 H 1.218609 0.714385 0.730657 0.042(4) Uiso 1 1 calc R . . . .
C46 C 1.06762(8) 0.95842(7) 0.77528(6) 0.0245(2) Uani 1 1 d . . . . .
C48 C 1.56429(8) 0.49991(7) 0.71444(6) 0.0264(2) Uani 1 1 d . . . . .
C50 C 1.16554(8) 0.66693(7) 0.93891(6) 0.0280(2) Uani 1 1 d . . . . .
C52 C 1.18340(8) 0.85706(7) 0.57295(7) 0.0274(2) Uani 1 1 d . . . . .
C54 C 1.39395(8) 0.49194(7) 0.66080(6) 0.0280(2) Uani 1 1 d . . . . .
C56 C 1.04238(8) 0.61058(7) 0.79961(7) 0.0299(2) Uani 1 1 d . . . . .
H56 H 1.025544 0.588446 0.844366 0.039(4) Uiso 1 1 calc R . . . .
C58 C 0.58333(8) 0.78293(7) 0.45539(7) 0.0294(2) Uani 1 1 d . . . . .
H58 H 0.552483 0.747047 0.485920 0.034(3) Uiso 1 1 calc R . . . .
C60 C 1.14454(8) 0.93070(7) 0.72637(6) 0.0261(2) Uani 1 1 d . . . . .
C62 C 1.49242(8) 0.73766(7) 1.04933(6) 0.0274(2) Uani 1 1 d . . . . .
C64 C 1.08969(9) 0.67460(8) 0.66858(7) 0.0331(2) Uani 1 1 d . . . . .
H64 H 1.106270 0.696134 0.623461 0.045(4) Uiso 1 1 calc R . . . .
C66 C 1.19484(9) 0.80057(7) 0.43389(7) 0.0326(2) Uani 1 1 d . . . . .
H66 H 1.163405 0.776760 0.384706 0.039(4) Uiso 1 1 calc R . . . .
C68 C 1.34125(8) 0.41865(7) 0.67291(7) 0.0306(2) Uani 1 1 d . . . . .
C70 C 0.77733(8) 1.04560(8) 0.87300(7) 0.0317(2) Uani 1 1 d . . . . .
H70 H 0.746996 1.099043 0.883695 0.044(4) Uiso 1 1 calc R . . . .
C72 C 1.72851(8) 0.48545(8) 0.76663(7) 0.0321(2) Uani 1 1 d . . . . .
H72 H 1.778343 0.499666 0.807435 0.039(4) Uiso 1 1 calc R . . . .
C74 C 0.97500(9) 0.60213(8) 0.73595(7) 0.0346(3) Uani 1 1 d . . . . .
H74 H 0.912194 0.574557 0.737683 0.047(4) Uiso 1 1 calc R . . . .
C76 C 1.68122(8) 0.64182(7) 0.91425(6) 0.0270(2) Uani 1 1 d . . . . .
C78 C 0.86641(8) 0.88816(7) 0.84404(6) 0.0290(2) Uani 1 1 d . . . . .
C80 C 1.69555(9) 0.72691(8) 1.04602(7) 0.0335(2) Uani 1 1 d . . . . .
H80 H 1.665074 0.754768 1.090674 0.041(4) Uiso 1 1 calc R . . . .
C82 C 1.58490(9) 0.44037(8) 0.64787(7) 0.0319(2) Uani 1 1 d . . . . .
H82 H 1.535870 0.424914 0.606605 0.038(4) Uiso 1 1 calc R . . . .
C84 C 1.08924(9) 1.00643(7) 0.85053(6) 0.0309(2) Uani 1 1 d . . . . .
H84 H 1.036879 1.025100 0.882373 0.037(4) Uiso 1 1 calc R . . . .
C86 C 1.63849(8) 0.52689(7) 0.77453(6) 0.0262(2) Uani 1 1 d . . . . .
C88 C 0.99848(9) 0.63344(8) 0.67022(7) 0.0357(3) Uani 1 1 d . . . . .
H88 H 0.952547 0.626807 0.626592 0.053(4) Uiso 1 1 calc R . . . .
C90 C 0.62944(9) 0.77781(8) 0.66869(7) 0.0324(2) Uani 1 1 d . . . . .
C92 C 1.37570(9) 0.52941(8) 0.59570(7) 0.0344(3) Uani 1 1 d . . . . .
C94 C 0.57978(8) 0.91776(8) 0.64445(7) 0.0310(2) Uani 1 1 d . . . . .
C96 C 0.99600(8) 0.67359(7) 0.39010(6) 0.0287(2) Uani 1 1 d . . . . .
C3 C 1.29524(9) 0.81603(8) 0.44074(8) 0.0381(3) Uani 1 1 d . . . . .
H3 H 1.332668 0.802988 0.396167 0.045(4) Uiso 1 1 calc R . . . .
C49 C 0.70593(9) 0.89103(8) 0.44176(7) 0.0321(2) Uani 1 1 d . . . . .
H49 H 0.758371 0.930481 0.463673 0.035(4) Uiso 1 1 calc R . . . .
C25 C 1.26969(9) 0.38138(8) 0.61590(7) 0.0370(3) Uani 1 1 d . . . . .
H25 H 1.233585 0.330971 0.622035 0.046(4) Uiso 1 1 calc R . . . .
C51 C 0.54866(9) 0.78134(8) 0.37907(7) 0.0358(3) Uani 1 1 d . . . . .
H51 H 0.493266 0.744896 0.357989 0.048(4) Uiso 1 1 calc R . . . .
C13 C 0.87461(10) 1.10160(8) 0.77250(7) 0.0345(3) Uani 1 1 d . . . . .
H13A H 0.858859 1.079577 0.717173 0.056(5) Uiso 1 1 calc R . . . .
H13B H 0.945206 1.117414 0.780919 0.053(5) Uiso 1 1 calc R . . . .
H13C H 0.836464 1.152105 0.789249 0.049(4) Uiso 1 1 calc R . . . .
C53 C 0.96421(10) 0.91104(8) 0.38752(7) 0.0371(3) Uani 1 1 d . . . . .
H53A H 1.033232 0.931781 0.397844 0.057(5) Uiso 1 1 calc R . . . .
H53B H 0.928457 0.926425 0.434817 0.051(4) Uiso 1 1 calc R . . . .
H53C H 0.933977 0.937303 0.346074 0.064(5) Uiso 1 1 calc R . . . .
C27 C 1.78527(8) 0.64403(8) 0.91751(7) 0.0315(2) Uani 1 1 d . . . . .
H27 H 1.817152 0.616239 0.873555 0.035(4) Uiso 1 1 calc R . . . .
C55 C 0.79292(9) 0.90239(8) 0.89696(7) 0.0350(3) Uani 1 1 d . . . . .
H55 H 0.772479 0.857911 0.923138 0.043(4) Uiso 1 1 calc R . . . .
C7 C 0.95840(9) 0.63761(8) 0.31532(7) 0.0351(3) Uani 1 1 d . . . . .
H7 H 0.958702 0.577414 0.298365 0.044(4) Uiso 1 1 calc R . . . .
C57 C 0.74954(9) 0.98046(8) 0.91169(7) 0.0358(3) Uani 1 1 d . . . . .
H57 H 0.700384 0.989599 0.948549 0.043(4) Uiso 1 1 calc R . . . .
C29 C 1.79684(9) 0.72482(8) 1.04644(7) 0.0366(3) Uani 1 1 d . . . . .
H29 H 1.835656 0.751126 1.091610 0.048(4) Uiso 1 1 calc R . . . .
C59 C 1.67564(9) 0.40453(8) 0.64238(7) 0.0356(3) Uani 1 1 d . . . . .
H59 H 1.689020 0.365225 0.596941 0.046(4) Uiso 1 1 calc R . . . .
C15 C 1.18512(10) 1.02644(9) 0.87820(7) 0.0396(3) Uani 1 1 d . . . . .
H15 H 1.198781 1.060450 0.928254 0.052(4) Uiso 1 1 calc R . . . .
C61 C 0.92057(9) 0.77664(9) 0.28913(7) 0.0358(3) Uani 1 1 d . . . . .
H61 H 0.893645 0.810966 0.254784 0.043(4) Uiso 1 1 calc R . . . .
C31 C 0.51762(9) 0.92227(9) 0.70572(7) 0.0399(3) Uani 1 1 d . . . . .
H31 H 0.478939 0.970879 0.718448 0.052(4) Uiso 1 1 calc R . . . .
C63 C 1.13496(8) 0.74615(8) 0.97628(7) 0.0324(2) Uani 1 1 d . . . . .
C2 C 1.35914(10) 0.38237(8) 0.74557(7) 0.0374(3) Uani 1 1 d . . . . .
H2A H 1.429309 0.371537 0.752337 0.045(4) Uiso 1 1 calc R . . . .
H2B H 1.320014 0.328577 0.741425 0.054(5) Uiso 1 1 calc R . . . .
H2C H 1.339787 0.423302 0.790400 0.057(5) Uiso 1 1 calc R . . . .
C65 C 1.45367(9) 0.68664(8) 1.09848(7) 0.0339(2) Uani 1 1 d . . . . .
C33 C 1.49011(9) 0.82692(8) 1.06475(7) 0.0345(3) Uani 1 1 d . . . . .
C67 C 1.84294(9) 0.68474(8) 0.98166(7) 0.0353(3) Uani 1 1 d . . . . .
H67 H 1.912850 0.685314 0.981469 0.041(4) Uiso 1 1 calc R . . . .
C17 C 0.59374(9) 0.83207(9) 0.33350(7) 0.0390(3) Uani 1 1 d . . . . .
H17 H 0.571011 0.829062 0.280861 0.051(4) Uiso 1 1 calc R . . . .
C69 C 1.03548(10) 0.61786(8) 0.44448(8) 0.0387(3) Uani 1 1 d . . . . .
H69A H 1.106837 0.629069 0.453937 0.077(6) Uiso 1 1 calc R . . . .
H69B H 1.021878 0.557534 0.421115 0.081(6) Uiso 1 1 calc R . . . .
H69C H 1.003434 0.630676 0.493798 0.064(5) Uiso 1 1 calc R . . . .
C35 C 1.09723(10) 0.75038(10) 1.04922(7) 0.0427(3) Uani 1 1 d . . . . .
H35 H 1.074734 0.803152 1.075376 0.054(5) Uiso 1 1 calc R . . . .
C71 C 1.74781(9) 0.42529(8) 0.70261(8) 0.0368(3) Uani 1 1 d . . . . .
H71 H 1.809286 0.398592 0.699797 0.044(4) Uiso 1 1 calc R . . . .
C9 C 0.92063(9) 0.68864(9) 0.26553(7) 0.0381(3) Uani 1 1 d . . . . .
H9 H 0.894662 0.663198 0.214976 0.048(4) Uiso 1 1 calc R . . . .
C73 C 1.16032(10) 0.59379(8) 0.97283(7) 0.0382(3) Uani 1 1 d . . . . .
C37 C 1.28704(9) 0.86970(9) 0.57333(6) 0.0408(3) Uani 1 1 d . . . . .
H37 H 1.320631 0.894129 0.621507 0.049 Uiso 1 1 calc DR U . . .
C75 C 1.30256(10) 0.49024(10) 0.54052(7) 0.0421(3) Uani 1 1 d . . . . .
H75 H 1.288257 0.514233 0.495504 0.052(4) Uiso 1 1 calc R . . . .
C19 C 0.56713(10) 0.78610(10) 0.73018(8) 0.0430(3) Uani 1 1 d . . . . .
H19 H 0.562967 0.742031 0.760200 0.055(5) Uiso 1 1 calc R . . . .
C77 C 0.67224(10) 0.88729(9) 0.36512(7) 0.0382(3) Uani 1 1 d . . . . .
H77 H 0.703157 0.922744 0.334240 0.053(4) Uiso 1 1 calc R . . . .
C39 C 0.59076(10) 0.99146(8) 0.60222(8) 0.0409(3) Uani 1 1 d . . . . .
H39A H 0.660804 1.008291 0.601975 0.061(5) Uiso 1 1 calc R . . . .
H39B H 0.555312 1.039951 0.628477 0.062(5) Uiso 1 1 calc R . . . .
H39C H 0.563349 0.974289 0.548627 0.064(5) Uiso 1 1 calc R . . . .
C79 C 1.24069(9) 0.95100(10) 0.76164(6) 0.0412(3) Uani 1 1 d . . . . .
H79 H 1.294511 0.930359 0.732312 0.049 Uiso 1 1 calc DR U . . .
C5 C 0.51134(10) 0.85721(10) 0.74822(8) 0.0460(3) Uani 1 1 d . . . . .
H5 H 0.468677 0.861326 0.789867 0.058(5) Uiso 1 1 calc R . . . .
C81 C 1.45672(13) 0.59101(9) 1.07920(8) 0.0477(3) Uani 1 1 d . . . . .
H81A H 1.433851 0.566145 1.122805 0.087(7) Uiso 1 1 calc R . . . .
H81B H 1.524511 0.574895 1.069556 0.088(7) Uiso 1 1 calc R . . . .
H81C H 1.413792 0.569483 1.032623 0.087(7) Uiso 1 1 calc R . . . .
C41 C 0.90996(10) 0.80164(8) 0.82552(8) 0.0399(3) Uani 1 1 d . . . . .
H41A H 0.863328 0.762059 0.790931 0.094(7) Uiso 1 1 calc R . . . .
H41B H 0.923191 0.779741 0.873703 0.075(6) Uiso 1 1 calc R . . . .
H41C H 0.971699 0.806784 0.799847 0.066(5) Uiso 1 1 calc R . . . .
C83 C 1.25071(10) 0.41691(9) 0.55067(8) 0.0427(3) Uani 1 1 d . . . . .
H83 H 1.201605 0.390803 0.512368 0.055(5) Uiso 1 1 calc R . . . .
C21 C 0.68987(10) 0.70026(8) 0.64929(9) 0.0424(3) Uani 1 1 d . . . . .
H21A H 0.680268 0.676777 0.593650 0.063(5) Uiso 1 1 calc R . . . .
H21B H 0.668960 0.656945 0.679226 0.061(5) Uiso 1 1 calc R . . . .
H21C H 0.759760 0.716511 0.662356 0.064(5) Uiso 1 1 calc R . . . .
C85 C 1.34227(9) 0.85025(9) 0.51161(9) 0.0450(3) Uani 1 1 d . . . . .
H85 H 1.411884 0.859862 0.516757 0.058(5) Uiso 1 1 calc R . . . .
C43 C 1.14662(12) 0.82462(8) 0.94040(8) 0.0452(3) Uani 1 1 d . . . . .
H43A H 1.109424 0.870685 0.968722 0.080(6) Uiso 1 1 calc R . . . .
H43B H 1.121497 0.811608 0.885955 0.070(6) Uiso 1 1 calc R . . . .
H43C H 1.216568 0.842809 0.943080 0.099(8) Uiso 1 1 calc R . . . .
C87 C 1.26214(10) 0.99700(11) 0.83308(8) 0.0493(4) Uani 1 1 d . . . . .
H87 H 1.328711 1.009138 0.852323 0.067(5) Uiso 1 1 calc R . . . .
B1 B 1.11663(9) 0.88483(7) 0.64158(7) 0.0241(2) Uani 1 1 d . . . . .
C11 C 1.44878(10) 0.86488(9) 1.13253(8) 0.0454(3) Uani 1 1 d . . . . .
H11 H 1.447658 0.925495 1.145205 0.056(5) Uiso 1 1 calc R . . . .
B2 B 1.61335(9) 0.59445(8) 0.84511(7) 0.0251(2) Uani 1 1 d . . . . .
C89 C 1.12324(12) 0.60184(11) 1.04617(8) 0.0497(3) Uani 1 1 d . . . . .
H89 H 1.119305 0.553216 1.070677 0.065(5) Uiso 1 1 calc R . . . .
C45 C 1.09198(11) 0.67936(11) 1.08406(8) 0.0501(4) Uani 1 1 d . . . . .
H45 H 1.066871 0.683616 1.134137 0.064(5) Uiso 1 1 calc R . . . .
C91 C 1.43283(12) 0.60894(10) 0.58503(8) 0.0489(3) Uani 1 1 d . . . . .
H91A H 1.434210 0.651499 0.633062 0.073(6) Uiso 1 1 calc R . . . .
H91B H 1.401046 0.632410 0.542444 0.076(6) Uiso 1 1 calc R . . . .
H91C H 1.500428 0.594687 0.572635 0.116(9) Uiso 1 1 calc R . . . .
C23 C 1.40921(10) 0.81540(11) 1.18183(8) 0.0501(4) Uani 1 1 d . . . . .
H23 H 1.380393 0.842371 1.227619 0.064(5) Uiso 1 1 calc R . . . .
C93 C 1.41114(10) 0.72727(10) 1.16519(7) 0.0443(3) Uani 1 1 d . . . . .
H93 H 1.383326 0.694088 1.199401 0.049(4) Uiso 1 1 calc R . . . .
C47 C 1.53038(12) 0.87927(9) 1.00898(9) 0.0503(4) Uani 1 1 d . . . . .
H47A H 1.493796 0.863447 0.958460 0.079(6) Uiso 1 1 calc R . . . .
H47B H 1.600290 0.868297 1.002880 0.098(8) Uiso 1 1 calc R . . . .
H47C H 1.523291 0.940196 1.029262 0.084(6) Uiso 1 1 calc R . . . .
C95 C 1.19389(14) 0.50917(9) 0.93137(10) 0.0549(4) Uani 1 1 d . . . . .
H95A H 1.266007 0.508792 0.936476 0.117(9) Uiso 1 1 calc R . . . .
H95B H 1.172101 0.500969 0.876248 0.085(7) Uiso 1 1 calc R . . . .
H95C H 1.165361 0.462749 0.954435 0.113(9) Uiso 1 1 calc R . . . .


_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 C12 1.3976(12) . ?
N1 C28 1.4026(14) . ?
N1 C36 1.4451(13) . ?
N4 C1 1.3926(13) . ?
N4 C38 1.4464(13) . ?
N4 C46 1.3963(13) . ?
N6 C18 1.4183(13) . ?
N6 C30 1.4035(14) . ?
N6 C50 1.4369(14) . ?
N3 C22 1.3989(13) . ?
N3 C26 1.4032(14) . ?
N3 C62 1.4420(14) . ?
N2 C10 1.4017(13) . ?
N2 C14 1.4352(13) . ?
N2 C32 1.4202(13) . ?
N5 C8 1.3977(13) . ?
N5 C48 1.4009(14) . ?
N5 C54 1.4469(13) . ?
C1 C4 1.3924(14) . ?
C1 C6 1.4177(14) . ?
C4 H4 0.9500 . ?
C4 C10 1.3896(14) . ?
C6 C12 1.4219(14) . ?
C6 B1 1.5066(15) . ?
C8 C24 1.4190(14) . ?
C8 C34 1.3912(15) . ?
C10 C16 1.3980(14) . ?
C12 C16 1.3919(14) . ?
C14 C90 1.4019(16) . ?
C14 C94 1.4053(16) . ?
C16 H16 0.9500 . ?
C18 C44 1.3991(15) . ?
C18 C56 1.3924(16) . ?
C20 H20 0.9500 . ?
C20 C22 1.3924(15) . ?
C20 C30 1.3987(14) . ?
C22 C24 1.4202(15) . ?
C24 B2 1.5040(16) . ?
C26 C76 1.4157(16) . ?
C26 C80 1.4118(15) . ?
C28 C52 1.4175(15) . ?
C28 C66 1.4114(15) . ?
C30 C34 1.3943(15) . ?
C32 C58 1.3905(15) . ?
C32 C49 1.3933(16) . ?
C34 H34 0.9500 . ?
C36 C40 1.3985(16) . ?
C36 C96 1.3990(15) . ?
C38 C42 1.3987(15) . ?
C38 C78 1.3967(15) . ?
C40 C53 1.5024(16) . ?
C40 C61 1.3954(16) . ?
C42 C70 1.3902(15) . ?
C42 C13 1.5029(16) . ?
C44 H44 0.9500 . ?
C44 C64 1.3849(16) . ?
C46 C60 1.4185(15) . ?
C46 C84 1.4114(15) . ?
C48 C82 1.4117(15) . ?
C48 C86 1.4171(15) . ?
C50 C63 1.3992(16) . ?
C50 C73 1.3983(17) . ?
C52 C37 1.4152(16) . ?
C52 B1 1.5543(15) . ?
C54 C68 1.3998(16) . ?
C54 C92 1.3934(17) . ?
C56 H56 0.9500 . ?
C56 C74 1.3906(16) . ?
C58 H58 0.9500 . ?
C58 C51 1.3904(16) . ?
C60 C79 1.4174(15) . ?
C60 B1 1.5550(16) . ?
C62 C65 1.3940(16) . ?
C62 C33 1.3977(16) . ?
C64 H64 0.9500 . ?
C64 C88 1.3850(18) . ?
C66 H66 0.9500 . ?
C66 C3 1.3732(17) . ?
C68 C25 1.3935(16) . ?
C68 C2 1.5012(17) . ?
C70 H70 0.9500 . ?
C70 C57 1.3871(17) . ?
C72 H72 0.9500 . ?
C72 C86 1.4113(15) . ?
C72 C71 1.3808(17) . ?
C74 H74 0.9500 . ?
C74 C88 1.3811(18) . ?
C76 C27 1.4114(16) . ?
C76 B2 1.5476(16) . ?
C78 C55 1.3948(16) . ?
C78 C41 1.5050(16) . ?
C80 H80 0.9500 . ?
C80 C29 1.3779(17) . ?
C82 H82 0.9500 . ?
C82 C59 1.3775(17) . ?
C84 H84 0.9500 . ?
C84 C15 1.3728(17) . ?
C86 B2 1.5475(16) . ?
C88 H88 0.9500 . ?
C90 C19 1.3954(17) . ?
C90 C21 1.5035(18) . ?
C92 C75 1.3973(17) . ?
C92 C91 1.5050(18) . ?
C94 C31 1.3936(16) . ?
C94 C39 1.5003(18) . ?
C96 C7 1.3956(16) . ?
C96 C69 1.5044(17) . ?
C3 H3 0.9500 . ?
C3 C85 1.3779(19) . ?
C49 H49 0.9500 . ?
C49 C77 1.3867(16) . ?
C25 H25 0.9500 . ?
C25 C83 1.379(2) . ?
C51 H51 0.9500 . ?
C51 C17 1.381(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C67 1.3820(16) . ?
C55 H55 0.9500 . ?
C55 C57 1.3809(18) . ?
C7 H7 0.9500 . ?
C7 C9 1.3852(19) . ?
C57 H57 0.9500 . ?
C29 H29 0.9500 . ?
C29 C67 1.3895(19) . ?
C59 H59 0.9500 . ?
C59 C71 1.3895(18) . ?
C15 H15 0.9500 . ?
C15 C87 1.389(2) . ?
C61 H61 0.9500 . ?
C61 C9 1.3859(19) . ?
C31 H31 0.9500 . ?
C31 C5 1.381(2) . ?
C63 C35 1.3929(17) . ?
C63 C43 1.5008(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 C81 1.4995(19) . ?
C65 C93 1.3943(18) . ?
C33 C11 1.3882(19) . ?
C33 C47 1.503(2) . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C17 C77 1.3835(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C45 1.377(2) . ?
C71 H71 0.9500 . ?
C9 H9 0.9500 . ?
C73 C89 1.3909(19) . ?
C73 C95 1.508(2) . ?
C37 H37 0.9500 . ?
C37 C85 1.3451(17) . ?
C75 H75 0.9500 . ?
C75 C83 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C5 1.382(2) . ?
C77 H77 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C87 1.3442(18) . ?
C5 H5 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C83 H83 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C85 H85 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C87 H87 0.9500 . ?
C11 H11 0.9500 . ?
C11 C23 1.384(2) . ?
C89 H89 0.9500 . ?
C89 C45 1.383(2) . ?
C45 H45 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C93 1.380(2) . ?
C93 H93 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 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
C12 N1 C28 123.57(9) . . ?
C12 N1 C36 118.12(8) . . ?
C28 N1 C36 117.94(8) . . ?
C1 N4 C38 116.68(8) . . ?
C1 N4 C46 123.97(9) . . ?
C46 N4 C38 118.87(8) . . ?
C18 N6 C50 118.21(9) . . ?
C30 N6 C18 122.67(9) . . ?
C30 N6 C50 118.02(9) . . ?
C22 N3 C26 123.88(9) . . ?
C22 N3 C62 117.30(9) . . ?
C26 N3 C62 118.81(9) . . ?
C10 N2 C14 118.92(8) . . ?
C10 N2 C32 120.56(8) . . ?
C32 N2 C14 119.86(8) . . ?
C8 N5 C48 123.55(9) . . ?
C8 N5 C54 117.08(9) . . ?
C48 N5 C54 118.18(9) . . ?
N4 C1 C6 119.63(9) . . ?
C4 C1 N4 118.23(9) . . ?
C4 C1 C6 122.10(9) . . ?
C1 C4 H4 120.3 . . ?
C10 C4 C1 119.33(9) . . ?
C10 C4 H4 120.3 . . ?
C1 C6 C12 116.51(9) . . ?
C1 C6 B1 121.40(9) . . ?
C12 C6 B1 122.08(9) . . ?
N5 C8 C24 119.20(9) . . ?
C34 C8 N5 118.98(9) . . ?
C34 C8 C24 121.79(10) . . ?
C4 C10 N2 118.85(9) . . ?
C4 C10 C16 120.78(9) . . ?
C16 C10 N2 120.37(9) . . ?
N1 C12 C6 119.01(9) . . ?
C16 C12 N1 119.29(9) . . ?
C16 C12 C6 121.69(9) . . ?
C90 C14 N2 118.92(10) . . ?
C90 C14 C94 121.48(10) . . ?
C94 C14 N2 119.51(10) . . ?
C10 C16 H16 120.3 . . ?
C12 C16 C10 119.40(9) . . ?
C12 C16 H16 120.3 . . ?
C44 C18 N6 120.59(10) . . ?
C56 C18 N6 120.53(10) . . ?
C56 C18 C44 118.86(10) . . ?
C22 C20 H20 120.3 . . ?
C22 C20 C30 119.42(10) . . ?
C30 C20 H20 120.3 . . ?
N3 C22 C24 118.99(9) . . ?
C20 C22 N3 119.41(9) . . ?
C20 C22 C24 121.58(10) . . ?
C8 C24 C22 116.96(9) . . ?
C8 C24 B2 121.53(10) . . ?
C22 C24 B2 121.45(9) . . ?
N3 C26 C76 121.12(9) . . ?
N3 C26 C80 118.52(10) . . ?
C80 C26 C76 120.36(10) . . ?
N1 C28 C52 121.52(9) . . ?
N1 C28 C66 117.91(10) . . ?
C66 C28 C52 120.56(10) . . ?
C20 C30 N6 118.64(9) . . ?
C34 C30 N6 120.44(9) . . ?
C34 C30 C20 120.82(10) . . ?
C58 C32 N2 120.40(10) . . ?
C58 C32 C49 119.26(10) . . ?
C49 C32 N2 120.33(10) . . ?
C8 C34 C30 119.38(10) . . ?
C8 C34 H34 120.3 . . ?
C30 C34 H34 120.3 . . ?
C40 C36 N1 118.45(9) . . ?
C40 C36 C96 122.17(10) . . ?
C96 C36 N1 119.37(10) . . ?
C42 C38 N4 119.37(9) . . ?
C78 C38 N4 118.23(9) . . ?
C78 C38 C42 122.30(10) . . ?
C36 C40 C53 120.82(10) . . ?
C61 C40 C36 117.98(11) . . ?
C61 C40 C53 121.20(11) . . ?
C38 C42 C13 120.93(10) . . ?
C70 C42 C38 117.80(10) . . ?
C70 C42 C13 121.23(10) . . ?
C18 C44 H44 119.9 . . ?
C64 C44 C18 120.20(11) . . ?
C64 C44 H44 119.9 . . ?
N4 C46 C60 121.23(9) . . ?
N4 C46 C84 118.11(10) . . ?
C84 C46 C60 120.66(10) . . ?
N5 C48 C82 118.29(10) . . ?
N5 C48 C86 121.42(10) . . ?
C82 C48 C86 120.29(10) . . ?
C63 C50 N6 118.55(10) . . ?
C73 C50 N6 119.28(10) . . ?
C73 C50 C63 122.16(11) . . ?
C28 C52 B1 118.56(9) . . ?
C37 C52 C28 114.16(10) . . ?
C37 C52 B1 127.14(10) . . ?
C68 C54 N5 117.82(10) . . ?
C92 C54 N5 119.51(10) . . ?
C92 C54 C68 122.66(10) . . ?
C18 C56 H56 119.9 . . ?
C74 C56 C18 120.24(11) . . ?
C74 C56 H56 119.9 . . ?
C32 C58 H58 120.1 . . ?
C51 C58 C32 119.71(11) . . ?
C51 C58 H58 120.1 . . ?
C46 C60 B1 118.55(9) . . ?
C79 C60 C46 114.23(10) . . ?
C79 C60 B1 127.20(10) . . ?
C65 C62 N3 118.41(10) . . ?
C65 C62 C33 122.47(11) . . ?
C33 C62 N3 119.10(10) . . ?
C44 C64 H64 119.6 . . ?
C44 C64 C88 120.71(11) . . ?
C88 C64 H64 119.6 . . ?
C28 C66 H66 119.8 . . ?
C3 C66 C28 120.43(11) . . ?
C3 C66 H66 119.8 . . ?
C54 C68 C2 121.38(10) . . ?
C25 C68 C54 117.73(11) . . ?
C25 C68 C2 120.88(11) . . ?
C42 C70 H70 119.6 . . ?
C57 C70 C42 120.83(11) . . ?
C57 C70 H70 119.6 . . ?
C86 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
C71 C72 C86 123.33(11) . . ?
C56 C74 H74 119.7 . . ?
C88 C74 C56 120.66(11) . . ?
C88 C74 H74 119.7 . . ?
C26 C76 B2 118.39(10) . . ?
C27 C76 C26 116.54(10) . . ?
C27 C76 B2 125.06(10) . . ?
C38 C78 C41 121.65(10) . . ?
C55 C78 C38 117.92(10) . . ?
C55 C78 C41 120.36(11) . . ?
C26 C80 H80 119.9 . . ?
C29 C80 C26 120.19(11) . . ?
C29 C80 H80 119.9 . . ?
C48 C82 H82 119.8 . . ?
C59 C82 C48 120.43(11) . . ?
C59 C82 H82 119.8 . . ?
C46 C84 H84 119.7 . . ?
C15 C84 C46 120.70(11) . . ?
C15 C84 H84 119.7 . . ?
C48 C86 B2 118.37(9) . . ?
C72 C86 C48 116.29(10) . . ?
C72 C86 B2 125.23(10) . . ?
C64 C88 H88 120.3 . . ?
C74 C88 C64 119.30(11) . . ?
C74 C88 H88 120.3 . . ?
C14 C90 C21 121.02(11) . . ?
C19 C90 C14 117.99(12) . . ?
C19 C90 C21 120.99(12) . . ?
C54 C92 C75 117.52(12) . . ?
C54 C92 C91 121.29(11) . . ?
C75 C92 C91 121.19(12) . . ?
C14 C94 C39 121.37(10) . . ?
C31 C94 C14 118.20(11) . . ?
C31 C94 C39 120.38(11) . . ?
C36 C96 C69 121.38(10) . . ?
C7 C96 C36 117.97(11) . . ?
C7 C96 C69 120.64(11) . . ?
C66 C3 H3 119.7 . . ?
C66 C3 C85 120.68(11) . . ?
C85 C3 H3 119.7 . . ?
C32 C49 H49 119.8 . . ?
C77 C49 C32 120.41(11) . . ?
C77 C49 H49 119.8 . . ?
C68 C25 H25 119.6 . . ?
C83 C25 C68 120.71(12) . . ?
C83 C25 H25 119.6 . . ?
C58 C51 H51 119.6 . . ?
C17 C51 C58 120.84(11) . . ?
C17 C51 H51 119.6 . . ?
C42 C13 H13A 109.5 . . ?
C42 C13 H13B 109.5 . . ?
C42 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C40 C53 H53A 109.5 . . ?
C40 C53 H53B 109.5 . . ?
C40 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C76 C27 H27 118.5 . . ?
C67 C27 C76 123.05(11) . . ?
C67 C27 H27 118.5 . . ?
C78 C55 H55 119.7 . . ?
C57 C55 C78 120.70(11) . . ?
C57 C55 H55 119.7 . . ?
C96 C7 H7 119.6 . . ?
C9 C7 C96 120.77(11) . . ?
C9 C7 H7 119.6 . . ?
C70 C57 H57 119.8 . . ?
C55 C57 C70 120.39(11) . . ?
C55 C57 H57 119.8 . . ?
C80 C29 H29 119.6 . . ?
C80 C29 C67 120.85(11) . . ?
C67 C29 H29 119.6 . . ?
C82 C59 H59 119.7 . . ?
C82 C59 C71 120.67(11) . . ?
C71 C59 H59 119.7 . . ?
C84 C15 H15 120.0 . . ?
C84 C15 C87 120.04(12) . . ?
C87 C15 H15 120.0 . . ?
C40 C61 H61 119.6 . . ?
C9 C61 C40 120.77(11) . . ?
C9 C61 H61 119.6 . . ?
C94 C31 H31 119.5 . . ?
C5 C31 C94 121.06(12) . . ?
C5 C31 H31 119.5 . . ?
C50 C63 C43 120.97(11) . . ?
C35 C63 C50 117.77(12) . . ?
C35 C63 C43 121.21(12) . . ?
C68 C2 H2A 109.5 . . ?
C68 C2 H2B 109.5 . . ?
C68 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C62 C65 C81 120.67(11) . . ?
C62 C65 C93 117.93(12) . . ?
C93 C65 C81 121.39(12) . . ?
C62 C33 C47 120.63(12) . . ?
C11 C33 C62 117.74(12) . . ?
C11 C33 C47 121.62(12) . . ?
C27 C67 C29 118.80(11) . . ?
C27 C67 H67 120.6 . . ?
C29 C67 H67 120.6 . . ?
C51 C17 H17 120.3 . . ?
C51 C17 C77 119.49(11) . . ?
C77 C17 H17 120.3 . . ?
C96 C69 H69A 109.5 . . ?
C96 C69 H69B 109.5 . . ?
C96 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C35 H35 119.4 . . ?
C45 C35 C63 121.14(13) . . ?
C45 C35 H35 119.4 . . ?
C72 C71 C59 118.75(11) . . ?
C72 C71 H71 120.6 . . ?
C59 C71 H71 120.6 . . ?
C7 C9 C61 120.31(11) . . ?
C7 C9 H9 119.8 . . ?
C61 C9 H9 119.8 . . ?
C50 C73 C95 121.13(12) . . ?
C89 C73 C50 117.70(13) . . ?
C89 C73 C95 121.17(13) . . ?
C52 C37 H37 117.1 . . ?
C85 C37 C52 125.89(11) . . ?
C85 C37 H37 117.1 . . ?
C92 C75 H75 119.6 . . ?
C83 C75 C92 120.78(12) . . ?
C83 C75 H75 119.6 . . ?
C90 C19 H19 119.4 . . ?
C5 C19 C90 121.24(12) . . ?
C5 C19 H19 119.4 . . ?
C49 C77 H77 119.9 . . ?
C17 C77 C49 120.19(12) . . ?
C17 C77 H77 119.9 . . ?
C94 C39 H39A 109.5 . . ?
C94 C39 H39B 109.5 . . ?
C94 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C60 C79 H79 117.2 . . ?
C87 C79 C60 125.51(12) . . ?
C87 C79 H79 117.2 . . ?
C31 C5 C19 120.01(12) . . ?
C31 C5 H5 120.0 . . ?
C19 C5 H5 120.0 . . ?
C65 C81 H81A 109.5 . . ?
C65 C81 H81B 109.5 . . ?
C65 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C41 H41A 109.5 . . ?
C78 C41 H41B 109.5 . . ?
C78 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C83 C75 120.58(12) . . ?
C25 C83 H83 119.7 . . ?
C75 C83 H83 119.7 . . ?
C90 C21 H21A 109.5 . . ?
C90 C21 H21B 109.5 . . ?
C90 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C85 H85 120.9 . . ?
C37 C85 C3 118.26(12) . . ?
C37 C85 H85 120.9 . . ?
C63 C43 H43A 109.5 . . ?
C63 C43 H43B 109.5 . . ?
C63 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C15 C87 H87 120.6 . . ?
C79 C87 C15 118.73(12) . . ?
C79 C87 H87 120.6 . . ?
C6 B1 C52 114.75(9) . . ?
C6 B1 C60 115.09(9) . . ?
C52 B1 C60 130.02(10) . . ?
C33 C11 H11 119.6 . . ?
C23 C11 C33 120.72(13) . . ?
C23 C11 H11 119.6 . . ?
C24 B2 C76 115.17(10) . . ?
C24 B2 C86 115.12(9) . . ?
C86 B2 C76 129.68(10) . . ?
C73 C89 H89 119.4 . . ?
C45 C89 C73 121.18(14) . . ?
C45 C89 H89 119.4 . . ?
C35 C45 C89 120.04(12) . . ?
C35 C45 H45 120.0 . . ?
C89 C45 H45 120.0 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C11 C23 H23 119.6 . . ?
C93 C23 C11 120.72(12) . . ?
C93 C23 H23 119.6 . . ?
C65 C93 H93 119.8 . . ?
C23 C93 C65 120.40(13) . . ?
C23 C93 H93 119.8 . . ?
C33 C47 H47A 109.5 . . ?
C33 C47 H47B 109.5 . . ?
C33 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C73 C95 H95A 109.5 . . ?
C73 C95 H95B 109.5 . . ?
C73 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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
N1 C12 C16 C10 -174.76(9) . . . . ?
N1 C28 C52 C37 179.24(10) . . . . ?
N1 C28 C52 B1 -4.76(15) . . . . ?
N1 C28 C66 C3 -179.49(11) . . . . ?
N1 C36 C40 C53 1.46(15) . . . . ?
N1 C36 C40 C61 -179.60(10) . . . . ?
N1 C36 C96 C7 -178.93(10) . . . . ?
N1 C36 C96 C69 0.92(16) . . . . ?
N4 C1 C4 C10 179.57(9) . . . . ?
N4 C1 C6 C12 -179.81(9) . . . . ?
N4 C1 C6 B1 0.24(15) . . . . ?
N4 C38 C42 C70 179.59(9) . . . . ?
N4 C38 C42 C13 1.76(15) . . . . ?
N4 C38 C78 C55 -178.51(10) . . . . ?
N4 C38 C78 C41 -1.56(16) . . . . ?
N4 C46 C60 C79 -177.24(10) . . . . ?
N4 C46 C60 B1 4.35(15) . . . . ?
N4 C46 C84 C15 -179.91(11) . . . . ?
N6 C18 C44 C64 179.68(10) . . . . ?
N6 C18 C56 C74 179.30(10) . . . . ?
N6 C30 C34 C8 -174.04(10) . . . . ?
N6 C50 C63 C35 178.96(10) . . . . ?
N6 C50 C63 C43 -3.66(16) . . . . ?
N6 C50 C73 C89 -179.77(11) . . . . ?
N6 C50 C73 C95 0.31(19) . . . . ?
N3 C22 C24 C8 178.09(9) . . . . ?
N3 C22 C24 B2 0.70(15) . . . . ?
N3 C26 C76 C27 174.13(9) . . . . ?
N3 C26 C76 B2 -5.08(15) . . . . ?
N3 C26 C80 C29 -175.70(10) . . . . ?
N3 C62 C65 C81 0.62(17) . . . . ?
N3 C62 C65 C93 -178.56(10) . . . . ?
N3 C62 C33 C11 179.75(10) . . . . ?
N3 C62 C33 C47 0.32(16) . . . . ?
N2 C10 C16 C12 175.42(9) . . . . ?
N2 C14 C90 C19 177.67(10) . . . . ?
N2 C14 C90 C21 -1.99(16) . . . . ?
N2 C14 C94 C31 -178.55(10) . . . . ?
N2 C14 C94 C39 -1.17(16) . . . . ?
N2 C32 C58 C51 -178.83(10) . . . . ?
N2 C32 C49 C77 177.20(10) . . . . ?
N5 C8 C24 C22 -176.96(9) . . . . ?
N5 C8 C24 B2 0.43(15) . . . . ?
N5 C8 C34 C30 175.99(10) . . . . ?
N5 C48 C82 C59 -175.86(10) . . . . ?
N5 C48 C86 C72 173.69(10) . . . . ?
N5 C48 C86 B2 -2.76(15) . . . . ?
N5 C54 C68 C25 -179.45(10) . . . . ?
N5 C54 C68 C2 2.01(16) . . . . ?
N5 C54 C92 C75 -179.91(11) . . . . ?
N5 C54 C92 C91 0.29(18) . . . . ?
C1 N4 C38 C42 -94.88(11) . . . . ?
C1 N4 C38 C78 81.70(12) . . . . ?
C1 N4 C46 C60 -3.54(15) . . . . ?
C1 N4 C46 C84 175.64(10) . . . . ?
C1 C4 C10 N2 -178.46(9) . . . . ?
C1 C4 C10 C16 1.75(15) . . . . ?
C1 C6 C12 N1 178.10(9) . . . . ?
C1 C6 C12 C16 -1.16(14) . . . . ?
C1 C6 B1 C52 -175.27(9) . . . . ?
C1 C6 B1 C60 0.70(14) . . . . ?
C4 C1 C6 C12 -1.97(14) . . . . ?
C4 C1 C6 B1 178.08(9) . . . . ?
C4 C10 C16 C12 -4.79(15) . . . . ?
C6 C1 C4 C10 1.70(15) . . . . ?
C6 C12 C16 C10 4.49(15) . . . . ?
C8 N5 C48 C82 174.00(10) . . . . ?
C8 N5 C48 C86 -5.20(16) . . . . ?
C8 N5 C54 C68 -80.66(13) . . . . ?
C8 N5 C54 C92 98.25(12) . . . . ?
C8 C24 B2 C76 174.03(9) . . . . ?
C8 C24 B2 C86 -7.60(14) . . . . ?
C10 N2 C14 C90 -69.86(13) . . . . ?
C10 N2 C14 C94 106.89(11) . . . . ?
C10 N2 C32 C58 141.33(10) . . . . ?
C10 N2 C32 C49 -39.18(15) . . . . ?
C12 N1 C28 C52 8.31(16) . . . . ?
C12 N1 C28 C66 -170.86(10) . . . . ?
C12 N1 C36 C40 78.64(12) . . . . ?
C12 N1 C36 C96 -102.28(12) . . . . ?
C12 C6 B1 C52 4.78(14) . . . . ?
C12 C6 B1 C60 -179.25(9) . . . . ?
C14 N2 C10 C4 -21.42(14) . . . . ?
C14 N2 C10 C16 158.38(10) . . . . ?
C14 N2 C32 C58 -48.07(14) . . . . ?
C14 N2 C32 C49 131.43(11) . . . . ?
C14 C90 C19 C5 0.40(19) . . . . ?
C14 C94 C31 C5 1.43(18) . . . . ?
C18 N6 C30 C20 162.33(10) . . . . ?
C18 N6 C30 C34 -21.24(15) . . . . ?
C18 N6 C50 C63 -81.87(13) . . . . ?
C18 N6 C50 C73 97.90(12) . . . . ?
C18 C44 C64 C88 1.65(17) . . . . ?
C18 C56 C74 C88 0.42(18) . . . . ?
C20 C22 C24 C8 -0.37(15) . . . . ?
C20 C22 C24 B2 -177.77(10) . . . . ?
C20 C30 C34 C8 2.31(16) . . . . ?
C22 N3 C26 C76 -3.71(16) . . . . ?
C22 N3 C26 C80 175.67(10) . . . . ?
C22 N3 C62 C65 82.13(12) . . . . ?
C22 N3 C62 C33 -96.60(12) . . . . ?
C22 C20 C30 N6 174.96(9) . . . . ?
C22 C20 C30 C34 -1.45(16) . . . . ?
C22 C24 B2 C76 -8.69(14) . . . . ?
C22 C24 B2 C86 169.68(9) . . . . ?
C24 C8 C34 C30 -2.23(16) . . . . ?
C26 N3 C22 C20 -175.44(10) . . . . ?
C26 N3 C22 C24 6.06(15) . . . . ?
C26 N3 C62 C65 -96.68(12) . . . . ?
C26 N3 C62 C33 84.59(13) . . . . ?
C26 C76 C27 C67 3.16(16) . . . . ?
C26 C76 B2 C24 10.74(14) . . . . ?
C26 C76 B2 C86 -167.34(10) . . . . ?
C26 C80 C29 C67 0.27(18) . . . . ?
C28 N1 C12 C6 -4.78(15) . . . . ?
C28 N1 C12 C16 174.50(9) . . . . ?
C28 N1 C36 C40 -94.57(12) . . . . ?
C28 N1 C36 C96 84.51(12) . . . . ?
C28 C52 C37 C85 0.5(2) . . . . ?
C28 C52 B1 C6 -1.44(14) . . . . ?
C28 C52 B1 C60 -176.67(10) . . . . ?
C28 C66 C3 C85 0.2(2) . . . . ?
C30 N6 C18 C44 -43.06(15) . . . . ?
C30 N6 C18 C56 138.73(11) . . . . ?
C30 N6 C50 C63 109.81(12) . . . . ?
C30 N6 C50 C73 -70.42(14) . . . . ?
C30 C20 C22 N3 -177.98(9) . . . . ?
C30 C20 C22 C24 0.48(16) . . . . ?
C32 N2 C10 C4 149.27(10) . . . . ?
C32 N2 C10 C16 -30.93(14) . . . . ?
C32 N2 C14 C90 119.38(11) . . . . ?
C32 N2 C14 C94 -63.86(13) . . . . ?
C32 C58 C51 C17 1.09(17) . . . . ?
C32 C49 C77 C17 2.18(19) . . . . ?
C34 C8 C24 C22 1.26(15) . . . . ?
C34 C8 C24 B2 178.65(10) . . . . ?
C36 N1 C12 C6 -177.58(9) . . . . ?
C36 N1 C12 C16 1.70(14) . . . . ?
C36 N1 C28 C52 -178.88(9) . . . . ?
C36 N1 C28 C66 1.95(14) . . . . ?
C36 C40 C61 C9 -1.84(17) . . . . ?
C36 C96 C7 C9 -1.12(17) . . . . ?
C38 N4 C1 C4 11.23(14) . . . . ?
C38 N4 C1 C6 -170.85(9) . . . . ?
C38 N4 C46 C60 168.24(9) . . . . ?
C38 N4 C46 C84 -12.58(14) . . . . ?
C38 C42 C70 C57 -2.13(16) . . . . ?
C38 C78 C55 C57 -0.13(17) . . . . ?
C40 C36 C96 C7 0.11(16) . . . . ?
C40 C36 C96 C69 179.96(10) . . . . ?
C40 C61 C9 C7 0.88(19) . . . . ?
C42 C38 C78 C55 -2.04(16) . . . . ?
C42 C38 C78 C41 174.91(11) . . . . ?
C42 C70 C57 C55 0.07(18) . . . . ?
C44 C18 C56 C74 1.07(16) . . . . ?
C44 C64 C88 C74 -0.15(18) . . . . ?
C46 N4 C1 C4 -176.82(9) . . . . ?
C46 N4 C1 C6 1.10(15) . . . . ?
C46 N4 C38 C42 92.74(12) . . . . ?
C46 N4 C38 C78 -90.69(12) . . . . ?
C46 C60 C79 C87 -4.1(2) . . . . ?
C46 C60 B1 C6 -2.92(14) . . . . ?
C46 C60 B1 C52 172.29(10) . . . . ?
C46 C84 C15 C87 -2.2(2) . . . . ?
C48 N5 C8 C24 6.45(15) . . . . ?
C48 N5 C8 C34 -171.82(10) . . . . ?
C48 N5 C54 C68 87.36(12) . . . . ?
C48 N5 C54 C92 -93.73(13) . . . . ?
C48 C82 C59 C71 1.00(18) . . . . ?
C48 C86 B2 C24 8.64(14) . . . . ?
C48 C86 B2 C76 -173.28(10) . . . . ?
C50 N6 C18 C44 149.19(10) . . . . ?
C50 N6 C18 C56 -29.01(14) . . . . ?
C50 N6 C30 C20 -29.91(14) . . . . ?
C50 N6 C30 C34 146.52(10) . . . . ?
C50 C63 C35 C45 1.24(18) . . . . ?
C50 C73 C89 C45 0.4(2) . . . . ?
C52 C28 C66 C3 1.33(17) . . . . ?
C52 C37 C85 C3 1.0(2) . . . . ?
C54 N5 C8 C24 173.76(9) . . . . ?
C54 N5 C8 C34 -4.51(15) . . . . ?
C54 N5 C48 C82 6.82(15) . . . . ?
C54 N5 C48 C86 -172.38(10) . . . . ?
C54 C68 C25 C83 -1.18(17) . . . . ?
C54 C92 C75 C83 -0.09(19) . . . . ?
C56 C18 C44 C64 -2.09(16) . . . . ?
C56 C74 C88 C64 -0.88(18) . . . . ?
C58 C32 C49 C77 -3.30(17) . . . . ?
C58 C51 C17 C77 -2.24(18) . . . . ?
C60 C46 C84 C15 -0.73(17) . . . . ?
C60 C79 C87 C15 1.5(2) . . . . ?
C62 N3 C22 C20 5.82(14) . . . . ?
C62 N3 C22 C24 -172.68(9) . . . . ?
C62 N3 C26 C76 175.01(10) . . . . ?
C62 N3 C26 C80 -5.61(15) . . . . ?
C62 C65 C93 C23 -0.87(18) . . . . ?
C62 C33 C11 C23 -1.56(18) . . . . ?
C66 C28 C52 C37 -1.61(16) . . . . ?
C66 C28 C52 B1 174.39(10) . . . . ?
C66 C3 C85 C37 -1.4(2) . . . . ?
C68 C54 C92 C75 -1.05(18) . . . . ?
C68 C54 C92 C91 179.15(12) . . . . ?
C68 C25 C83 C75 0.1(2) . . . . ?
C72 C86 B2 C24 -167.46(10) . . . . ?
C72 C86 B2 C76 10.62(18) . . . . ?
C76 C26 C80 C29 3.68(17) . . . . ?
C76 C27 C67 C29 0.61(18) . . . . ?
C78 C38 C42 C70 3.16(16) . . . . ?
C78 C38 C42 C13 -174.67(10) . . . . ?
C78 C55 C57 C70 1.10(19) . . . . ?
C80 C26 C76 C27 -5.24(15) . . . . ?
C80 C26 C76 B2 175.55(10) . . . . ?
C80 C29 C67 C27 -2.40(18) . . . . ?
C82 C48 C86 C72 -5.50(15) . . . . ?
C82 C48 C86 B2 178.05(10) . . . . ?
C82 C59 C71 C72 -2.89(19) . . . . ?
C84 C46 C60 C79 3.60(16) . . . . ?
C84 C46 C60 B1 -174.81(10) . . . . ?
C84 C15 C87 C79 1.8(2) . . . . ?
C86 C48 C82 C59 3.36(17) . . . . ?
C86 C72 C71 C59 0.47(19) . . . . ?
C90 C14 C94 C31 -1.88(16) . . . . ?
C90 C14 C94 C39 175.50(11) . . . . ?
C90 C19 C5 C31 -0.8(2) . . . . ?
C92 C54 C68 C25 1.67(17) . . . . ?
C92 C54 C68 C2 -176.87(11) . . . . ?
C92 C75 C83 C25 0.5(2) . . . . ?
C94 C14 C90 C19 0.98(17) . . . . ?
C94 C14 C90 C21 -178.68(11) . . . . ?
C94 C31 C5 C19 -0.1(2) . . . . ?
C96 C36 C40 C53 -177.59(10) . . . . ?
C96 C36 C40 C61 1.35(16) . . . . ?
C96 C7 C9 C61 0.65(18) . . . . ?
C49 C32 C58 C51 1.67(16) . . . . ?
C51 C17 C77 C49 0.60(19) . . . . ?
C13 C42 C70 C57 175.69(11) . . . . ?
C53 C40 C61 C9 177.09(11) . . . . ?
C27 C76 B2 C24 -168.41(10) . . . . ?
C27 C76 B2 C86 13.51(18) . . . . ?
C63 C50 C73 C89 -0.01(19) . . . . ?
C63 C50 C73 C95 -179.92(13) . . . . ?
C63 C35 C45 C89 -0.9(2) . . . . ?
C2 C68 C25 C83 177.37(11) . . . . ?
C65 C62 C33 C11 1.08(17) . . . . ?
C65 C62 C33 C47 -178.36(11) . . . . ?
C33 C62 C65 C81 179.30(12) . . . . ?
C33 C62 C65 C93 0.12(17) . . . . ?
C33 C11 C23 C93 0.9(2) . . . . ?
C69 C96 C7 C9 179.02(11) . . . . ?
C71 C72 C86 C48 3.68(17) . . . . ?
C71 C72 C86 B2 179.85(11) . . . . ?
C73 C50 C63 C35 -0.80(17) . . . . ?
C73 C50 C63 C43 176.58(12) . . . . ?
C73 C89 C45 C35 0.0(2) . . . . ?
C37 C52 B1 C6 173.98(11) . . . . ?
C37 C52 B1 C60 -1.25(19) . . . . ?
C39 C94 C31 C5 -175.98(12) . . . . ?
C79 C60 B1 C6 178.90(11) . . . . ?
C79 C60 B1 C52 -5.89(19) . . . . ?
C81 C65 C93 C23 179.96(13) . . . . ?
C41 C78 C55 C57 -177.13(12) . . . . ?
C21 C90 C19 C5 -179.94(12) . . . . ?
C43 C63 C35 C45 -176.13(12) . . . . ?
B1 C6 C12 N1 -1.95(15) . . . . ?
B1 C6 C12 C16 178.79(9) . . . . ?
B1 C52 C37 C85 -175.14(13) . . . . ?
B1 C60 C79 C87 174.12(14) . . . . ?
C11 C23 C93 C65 0.4(2) . . . . ?
B2 C76 C27 C67 -177.68(11) . . . . ?
C91 C92 C75 C83 179.72(13) . . . . ?
C47 C33 C11 C23 177.87(12) . . . . ?
C95 C73 C89 C45 -179.67(15) . . . . ?

_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_b24071902a0559_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2qs0m5
_database_code_depnum_ccdc_archive 'CCDC 2525527'
loop_
_audit_author_name
_audit_author_address
TetraMe-BN
;SunYatsenUniversity
China
;
_audit_update_record             
;
2026-01-24 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.25(C H2 Cl2), C54 H54 B N3'
_chemical_formula_sum            'C55.25 H56.50 B Cl2.50 N3'
_chemical_formula_weight         861.97
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   12.4268(9)
_cell_length_b                   13.5526(9)
_cell_length_c                   14.4898(10)
_cell_angle_alpha                93.589(2)
_cell_angle_beta                 93.387(2)
_cell_angle_gamma                106.748(2)
_cell_volume                     2324.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      59.366
_cell_measurement_theta_min      3.241
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.8781.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             913
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40625
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        52.979
_diffrn_reflns_theta_max         52.979
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7164
_reflns_number_total             8022
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.659
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      1.657
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3331
_refine_ls_wR_factor_ref         0.3454
_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. Restrained distances
 Cl2-C4
 1.78 with sigma of 0.02
 Cl3-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-Cl3
 2.92 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, C4, Cl3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
5. Others
 Fixed Sof: Cl2(0.25) Cl3(0.25) C4(0.25) H4A(0.25) H4B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C01Q(H2,HF), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00E(H00E), C00H(H00H), C00O(H00O), C00P(H00P), C00T(H00T),
 C00W(H00W), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013),
 C017(H017), C019(H019), C01E(H01J), C01G(H01N), C01I(H01R), C01N(H01Z)
6.c Idealised Me refined as rotating group:
 C009(H00A,H00B,H00C), C00M(H00D,H00F,H00G), C014(H01A,H01B,H01C), C01B(H01D,
 H01E,H01F), C01C(H01G,H01H,H01I), C01F(H01K,H01L,H01M), C01H(H01O,H01P,H01Q),
 C01J(H01S,H01T,H01U), C01K(H01V,H01W,H01X), C01M(H01Y,H,HA), C01O(H01,HB,HC),
 C01P(H1,HD,HE)
;
_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
Cl Cl 1.07346(8) 0.79967(8) 0.84996(7) 0.0505(4) Uani 1 1 d . . . A 1
Cl1 Cl 1.05609(13) 0.62928(16) 0.71358(11) 0.1042(7) Uani 1 1 d . . . A 1
N003 N 0.66007(18) 0.64938(17) 0.81294(14) 0.0141(5) Uani 1 1 d . . . . .
N004 N 0.76569(18) 0.57027(16) 0.50667(14) 0.0138(5) Uani 1 1 d . . . . .
N005 N 0.7599(2) 0.91703(17) 0.60493(15) 0.0183(5) Uani 1 1 d . . . . .
C006 C 0.7886(2) 0.60516(19) 0.41568(17) 0.0134(6) Uani 1 1 d . . . . .
C007 C 0.7731(2) 0.7454(2) 0.55731(17) 0.0153(6) Uani 1 1 d . . . . .
H007 H 0.804642 0.768654 0.501575 0.018 Uiso 1 1 calc R U . . .
C008 C 0.7154(2) 0.42328(19) 0.60328(17) 0.0134(6) Uani 1 1 d . . . . .
C009 C 0.5815(2) 0.5854(2) 0.38850(19) 0.0214(6) Uani 1 1 d . . . . .
H00A H 0.570267 0.526521 0.426538 0.032 Uiso 1 1 calc R U . . .
H00B H 0.526225 0.567043 0.334430 0.032 Uiso 1 1 calc R U . . .
H00C H 0.571546 0.644850 0.425356 0.032 Uiso 1 1 calc R U . . .
C00A C 0.8991(2) 0.62948(19) 0.39046(17) 0.0142(6) Uani 1 1 d . . . . .
C00B C 0.7529(2) 0.6413(2) 0.57569(17) 0.0135(6) Uani 1 1 d . . . . .
C00C C 0.7416(2) 0.46370(19) 0.51748(17) 0.0133(6) Uani 1 1 d . . . . .
C00D C 0.6904(2) 0.4785(2) 0.78895(18) 0.0170(6) Uani 1 1 d . . . . .
C00E C 0.7158(2) 0.2914(2) 0.44410(19) 0.0193(6) Uani 1 1 d . . . . .
H00E H 0.717165 0.247508 0.390727 0.023 Uiso 1 1 calc R U . . .
C00F C 0.6981(2) 0.61265(19) 0.35666(17) 0.0152(6) Uani 1 1 d . . . . .
C00G C 0.6205(2) 0.7211(2) 0.86962(17) 0.0142(6) Uani 1 1 d . . . . .
C00H C 0.7422(2) 0.3970(2) 0.43844(17) 0.0161(6) Uani 1 1 d . . . . .
H00H H 0.760981 0.425110 0.381027 0.019 Uiso 1 1 calc R U . . .
C00I C 0.6604(2) 0.5551(2) 0.84573(17) 0.0150(6) Uani 1 1 d . . . . .
C00J C 0.7535(2) 0.9869(2) 0.68181(18) 0.0164(6) Uani 1 1 d . . . . .
C00K C 0.7757(2) 0.9564(2) 0.51640(18) 0.0186(6) Uani 1 1 d . . . . .
C00L C 0.7469(2) 0.8143(2) 0.62100(18) 0.0170(6) Uani 1 1 d . . . . .
C00M C 0.9947(2) 0.6231(2) 0.45543(19) 0.0189(6) Uani 1 1 d . . . . .
H00D H 0.968606 0.611702 0.517488 0.028 Uiso 1 1 calc R U . . .
H00F H 1.056037 0.687920 0.458164 0.028 Uiso 1 1 calc R U . . .
H00G H 1.021924 0.565592 0.433165 0.028 Uiso 1 1 calc R U . . .
C00N C 0.5101(2) 0.7242(2) 0.85086(18) 0.0170(6) Uani 1 1 d . . . . .
C00O C 0.7071(2) 0.7810(2) 0.70645(18) 0.0169(6) Uani 1 1 d . . . . .
H00O H 0.687495 0.827368 0.749592 0.020 Uiso 1 1 calc R U . . .
C00P C 0.6871(2) 0.3140(2) 0.60495(19) 0.0177(6) Uani 1 1 d . . . . .
H00P H 0.667344 0.284416 0.661590 0.021 Uiso 1 1 calc R U . . .
C00Q C 0.7197(2) 0.6069(2) 0.66285(18) 0.0145(6) Uani 1 1 d . . . . .
C00R C 0.6967(2) 0.6808(2) 0.72699(17) 0.0144(6) Uani 1 1 d . . . . .
C00S C 0.7210(2) 0.6463(2) 0.26891(18) 0.0185(6) Uani 1 1 d . . . . .
C00T C 0.8302(2) 0.6670(2) 0.24212(18) 0.0199(6) Uani 1 1 d . . . . .
H00T H 0.844010 0.686964 0.181219 0.024 Uiso 1 1 calc R U . . .
C00U C 0.9202(2) 0.6598(2) 0.30028(18) 0.0179(6) Uani 1 1 d . . . . .
C00V C 0.8456(2) 1.0226(2) 0.7470(2) 0.0202(6) Uani 1 1 d . . . . .
C00W C 0.7149(2) 0.8997(2) 0.4359(2) 0.0222(6) Uani 1 1 d . . . . .
H00W H 0.662134 0.833892 0.439739 0.027 Uiso 1 1 calc R U . . .
C00X C 0.6523(2) 1.0111(2) 0.69016(17) 0.0155(6) Uani 1 1 d . . . . .
C00Y C 0.6330(2) 0.5364(2) 0.93762(18) 0.0190(6) Uani 1 1 d . . . . .
H00Y H 0.610673 0.586622 0.974202 0.023 Uiso 1 1 calc R U . . .
C00Z C 0.6956(2) 0.7882(2) 0.93875(18) 0.0180(6) Uani 1 1 d . . . . .
C010 C 0.7342(3) 1.1089(2) 0.83450(19) 0.0229(7) Uani 1 1 d . . . . .
H010 H 0.727387 1.151326 0.887261 0.027 Uiso 1 1 calc R U . . .
C011 C 0.6871(2) 0.2490(2) 0.52742(19) 0.0195(6) Uani 1 1 d . . . . .
H011 H 0.667735 0.176291 0.531033 0.023 Uiso 1 1 calc R U . . .
C012 C 0.7322(3) 0.9406(3) 0.3505(2) 0.0278(7) Uani 1 1 d . . . . .
H012 H 0.693298 0.900964 0.295801 0.033 Uiso 1 1 calc R U . . .
C013 C 0.6979(2) 0.3898(2) 0.83201(18) 0.0210(6) Uani 1 1 d . . . . .
H013 H 0.721134 0.339008 0.797024 0.025 Uiso 1 1 calc R U . . .
C014 C 0.5516(2) 0.9645(2) 0.6214(2) 0.0245(7) Uani 1 1 d . . . . .
H01A H 0.535943 1.018847 0.586135 0.037 Uiso 1 1 calc R U . . .
H01B H 0.485848 0.931813 0.654656 0.037 Uiso 1 1 calc R U . . .
H01C H 0.567586 0.912371 0.578743 0.037 Uiso 1 1 calc R U . . .
C015 C 0.6445(2) 1.0747(2) 0.76844(18) 0.0192(6) Uani 1 1 d . . . . .
C016 C 0.8352(3) 1.0836(2) 0.82691(19) 0.0235(7) Uani 1 1 d . . . . .
C017 C 0.6379(3) 0.4476(2) 0.97474(18) 0.0224(7) Uani 1 1 d . . . . .
H017 H 0.617367 0.435854 1.036128 0.027 Uiso 1 1 calc R U . . .
C018 C 0.4737(3) 0.7977(2) 0.90295(19) 0.0223(6) Uani 1 1 d . . . . .
C019 C 0.6732(3) 0.3733(2) 0.9224(2) 0.0253(7) Uani 1 1 d . . . . .
H019 H 0.679854 0.312700 0.948915 0.030 Uiso 1 1 calc R U . . .
B01A B 0.7095(2) 0.4993(2) 0.68621(19) 0.0144(6) Uani 1 1 d . . . . .
C01B C 0.4338(2) 0.6527(2) 0.77495(19) 0.0240(6) Uani 1 1 d . . . . .
H01D H 0.358051 0.626341 0.796048 0.036 Uiso 1 1 calc R U . . .
H01E H 0.463505 0.594632 0.759465 0.036 Uiso 1 1 calc R U . . .
H01F H 0.430063 0.690371 0.719877 0.036 Uiso 1 1 calc R U . . .
C01C C 0.5375(3) 1.1043(2) 0.7816(2) 0.0280(7) Uani 1 1 d . . . . .
H01G H 0.520780 1.140584 0.728654 0.042 Uiso 1 1 calc R U . . .
H01H H 0.547636 1.149787 0.838773 0.042 Uiso 1 1 calc R U . . .
H01I H 0.474820 1.041817 0.785926 0.042 Uiso 1 1 calc R U . . .
C01D C 0.6569(3) 0.8584(2) 0.99174(18) 0.0216(6) Uani 1 1 d . . . . .
C01E C 0.5466(3) 0.8623(2) 0.9721(2) 0.0237(7) Uani 1 1 d . . . . .
H01J H 0.520784 0.911140 1.007530 0.028 Uiso 1 1 calc R U . . .
C01F C 1.0372(3) 0.6830(3) 0.2688(2) 0.0290(7) Uani 1 1 d . . . . .
H01K H 1.034550 0.690182 0.201937 0.043 Uiso 1 1 calc R U . . .
H01L H 1.068498 0.626294 0.282265 0.043 Uiso 1 1 calc R U . . .
H01M H 1.084993 0.747495 0.301788 0.043 Uiso 1 1 calc R U . . .
C01G C 0.8502(3) 1.0532(2) 0.5099(2) 0.0291(7) Uani 1 1 d . . . . .
H01N H 0.892172 1.091800 0.563987 0.035 Uiso 1 1 calc R U . . .
C01H C 0.6282(3) 0.6585(2) 0.2019(2) 0.0260(7) Uani 1 1 d . . . . .
H01O H 0.660963 0.689048 0.146683 0.039 Uiso 1 1 calc R U . . .
H01P H 0.589442 0.703853 0.232030 0.039 Uiso 1 1 calc R U . . .
H01Q H 0.574064 0.590643 0.183734 0.039 Uiso 1 1 calc R U . . .
C01I C 0.8054(3) 1.0382(3) 0.3442(2) 0.0317(8) Uani 1 1 d . . . . .
H01R H 0.815484 1.066233 0.285735 0.038 Uiso 1 1 calc R U . . .
C01J C 0.8148(2) 0.7843(2) 0.9542(2) 0.0266(7) Uani 1 1 d . . . . .
H01S H 0.866449 0.854708 0.958721 0.040 Uiso 1 1 calc R U . . .
H01T H 0.832287 0.743458 0.902128 0.040 Uiso 1 1 calc R U . . .
H01U H 0.823420 0.752295 1.011904 0.040 Uiso 1 1 calc R U . . .
C01K C 0.9536(3) 0.9968(3) 0.7349(3) 0.0332(8) Uani 1 1 d . . . . .
H01V H 0.963963 0.949994 0.781274 0.050 Uiso 1 1 calc R U . . .
H01W H 1.016858 1.060396 0.742872 0.050 Uiso 1 1 calc R U . . .
H01X H 0.950728 0.963076 0.672559 0.050 Uiso 1 1 calc R U . . .
C01M C 0.7331(3) 0.9302(2) 1.0691(2) 0.0343(8) Uani 1 1 d . . . . .
H01Y H 0.798370 0.975818 1.042987 0.051 Uiso 1 1 calc R U . . .
H H 0.758818 0.889175 1.114106 0.051 Uiso 1 1 calc R U . . .
HA H 0.691150 0.972025 1.100181 0.051 Uiso 1 1 calc R U . . .
C01N C 0.8638(3) 1.0943(2) 0.4240(2) 0.0350(8) Uani 1 1 d . . . . .
H01Z H 0.913623 1.161578 0.420242 0.042 Uiso 1 1 calc R U . . .
C01O C 0.3573(3) 0.8080(3) 0.8843(2) 0.0335(8) Uani 1 1 d . . . . .
H01 H 0.345441 0.859721 0.929729 0.050 Uiso 1 1 calc R U . . .
HB H 0.301245 0.741205 0.889253 0.050 Uiso 1 1 calc R U . . .
HC H 0.349332 0.829776 0.821631 0.050 Uiso 1 1 calc R U . . .
C01P C 0.9306(3) 1.1210(3) 0.9010(2) 0.0366(8) Uani 1 1 d . . . . .
H1 H 0.951311 1.061669 0.923489 0.055 Uiso 1 1 calc R U . . .
HD H 0.907079 1.158129 0.952558 0.055 Uiso 1 1 calc R U . . .
HE H 0.995669 1.167483 0.875389 0.055 Uiso 1 1 calc R U . . .
C01Q C 0.9861(4) 0.7055(4) 0.7675(3) 0.0615(12) Uani 1 1 d . . . A 1
H2 H 0.923306 0.661047 0.798679 0.074 Uiso 1 1 calc R U . A 1
HF H 0.953189 0.740274 0.720152 0.074 Uiso 1 1 calc R U . A 1
Cl2 Cl 1.0610(6) 0.4254(5) 1.0038(6) 0.0649(17) Uani 0.25 1 d D U P B -1
Cl3 Cl 0.9885(8) 0.6068(5) 0.9982(6) 0.076(2) Uani 0.25 1 d D U P B -1
C4 C 1.0405(13) 0.5207(8) 0.9303(7) 0.042(3) Uani 0.25 1 d D U P B -1
H4A H 1.112761 0.558222 0.906378 0.050 Uiso 0.25 1 calc R U P B -1
H4B H 0.985882 0.487563 0.876943 0.050 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl C01Q 1.758(5) . ?
Cl1 C01Q 1.712(5) . ?
N003 C00G 1.444(3) . ?
N003 C00I 1.392(3) . ?
N003 C00R 1.401(3) . ?
N004 C006 1.445(3) . ?
N004 C00B 1.392(3) . ?
N004 C00C 1.409(3) . ?
N005 C00J 1.437(3) . ?
N005 C00K 1.422(3) . ?
N005 C00L 1.391(3) . ?
C006 C00A 1.393(4) . ?
C006 C00F 1.404(4) . ?
C007 H007 0.9500 . ?
C007 C00B 1.406(4) . ?
C007 C00L 1.390(4) . ?
C008 C00C 1.408(3) . ?
C008 C00P 1.423(4) . ?
C008 B01A 1.552(4) . ?
C009 H00A 0.9800 . ?
C009 H00B 0.9800 . ?
C009 H00C 0.9800 . ?
C009 C00F 1.497(4) . ?
C00A C00M 1.497(4) . ?
C00A C00U 1.411(3) . ?
C00B C00Q 1.417(4) . ?
C00C C00H 1.415(4) . ?
C00D C00I 1.430(4) . ?
C00D C013 1.412(4) . ?
C00D B01A 1.552(4) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.382(4) . ?
C00E C011 1.391(4) . ?
C00F C00S 1.395(4) . ?
C00G C00N 1.396(4) . ?
C00G C00Z 1.410(4) . ?
C00H H00H 0.9500 . ?
C00I C00Y 1.414(4) . ?
C00J C00V 1.390(4) . ?
C00J C00X 1.399(4) . ?
C00K C00W 1.404(4) . ?
C00K C01G 1.384(4) . ?
C00L C00O 1.413(4) . ?
C00M H00D 0.9800 . ?
C00M H00F 0.9800 . ?
C00M H00G 0.9800 . ?
C00N C018 1.404(4) . ?
C00N C01B 1.504(4) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.379(4) . ?
C00P H00P 0.9500 . ?
C00P C011 1.384(4) . ?
C00Q C00R 1.425(4) . ?
C00Q B01A 1.489(4) . ?
C00S C00T 1.388(4) . ?
C00S C01H 1.516(4) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.391(4) . ?
C00U C01F 1.501(4) . ?
C00V C016 1.414(4) . ?
C00V C01K 1.499(4) . ?
C00W H00W 0.9500 . ?
C00W C012 1.389(4) . ?
C00X C014 1.509(4) . ?
C00X C015 1.406(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.364(4) . ?
C00Z C01D 1.394(4) . ?
C00Z C01J 1.501(4) . ?
C010 H010 0.9500 . ?
C010 C015 1.376(4) . ?
C010 C016 1.402(4) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C01I 1.385(5) . ?
C013 H013 0.9500 . ?
C013 C019 1.381(4) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 C01C 1.515(4) . ?
C016 C01P 1.500(4) . ?
C017 H017 0.9500 . ?
C017 C019 1.407(4) . ?
C018 C01E 1.385(4) . ?
C018 C01O 1.503(4) . ?
C019 H019 0.9500 . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01D C01E 1.400(4) . ?
C01D C01M 1.519(4) . ?
C01E H01J 0.9500 . ?
C01F H01K 0.9800 . ?
C01F H01L 0.9800 . ?
C01F H01M 0.9800 . ?
C01G H01N 0.9500 . ?
C01G C01N 1.394(4) . ?
C01H H01O 0.9800 . ?
C01H H01P 0.9800 . ?
C01H H01Q 0.9800 . ?
C01I H01R 0.9500 . ?
C01I C01N 1.384(5) . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01M H01Y 0.9800 . ?
C01M H 0.9800 . ?
C01M HA 0.9800 . ?
C01N H01Z 0.9500 . ?
C01O H01 0.9800 . ?
C01O HB 0.9800 . ?
C01O HC 0.9800 . ?
C01P H1 0.9800 . ?
C01P HD 0.9800 . ?
C01P HE 0.9800 . ?
C01Q H2 0.9900 . ?
C01Q HF 0.9900 . ?
Cl2 C4 1.787(8) . ?
Cl3 C4 1.765(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 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
C00I N003 C00G 119.4(2) . . ?
C00I N003 C00R 124.0(2) . . ?
C00R N003 C00G 116.6(2) . . ?
C00B N004 C006 118.0(2) . . ?
C00B N004 C00C 123.0(2) . . ?
C00C N004 C006 118.3(2) . . ?
C00K N005 C00J 118.1(2) . . ?
C00L N005 C00J 118.0(2) . . ?
C00L N005 C00K 123.9(2) . . ?
C00A C006 N004 118.7(2) . . ?
C00A C006 C00F 123.1(2) . . ?
C00F C006 N004 118.3(2) . . ?
C00B C007 H007 120.1 . . ?
C00L C007 H007 120.1 . . ?
C00L C007 C00B 119.7(2) . . ?
C00C C008 C00P 116.8(2) . . ?
C00C C008 B01A 118.1(2) . . ?
C00P C008 B01A 124.9(2) . . ?
H00A C009 H00B 109.5 . . ?
H00A C009 H00C 109.5 . . ?
H00B C009 H00C 109.5 . . ?
C00F C009 H00A 109.5 . . ?
C00F C009 H00B 109.5 . . ?
C00F C009 H00C 109.5 . . ?
C006 C00A C00M 122.1(2) . . ?
C006 C00A C00U 118.4(2) . . ?
C00U C00A C00M 119.6(2) . . ?
N004 C00B C007 119.3(2) . . ?
N004 C00B C00Q 119.2(2) . . ?
C007 C00B C00Q 121.5(2) . . ?
N004 C00C C00H 117.9(2) . . ?
C008 C00C N004 121.7(2) . . ?
C008 C00C C00H 120.3(2) . . ?
C00I C00D B01A 117.5(2) . . ?
C013 C00D C00I 116.3(2) . . ?
C013 C00D B01A 126.2(2) . . ?
C00H C00E H00E 119.8 . . ?
C00H C00E C011 120.5(2) . . ?
C011 C00E H00E 119.8 . . ?
C006 C00F C009 120.2(2) . . ?
C00S C00F C006 117.9(2) . . ?
C00S C00F C009 122.0(2) . . ?
C00N C00G N003 118.3(2) . . ?
C00N C00G C00Z 122.5(2) . . ?
C00Z C00G N003 119.1(2) . . ?
C00C C00H H00H 119.7 . . ?
C00E C00H C00C 120.5(2) . . ?
C00E C00H H00H 119.7 . . ?
N003 C00I C00D 121.2(2) . . ?
N003 C00I C00Y 118.9(2) . . ?
C00Y C00I C00D 119.9(2) . . ?
C00V C00J N005 118.7(2) . . ?
C00V C00J C00X 123.0(2) . . ?
C00X C00J N005 118.2(2) . . ?
C00W C00K N005 121.1(2) . . ?
C01G C00K N005 119.4(3) . . ?
C01G C00K C00W 119.5(3) . . ?
N005 C00L C00O 117.6(2) . . ?
C007 C00L N005 122.5(2) . . ?
C007 C00L C00O 119.9(2) . . ?
C00A C00M H00D 109.5 . . ?
C00A C00M H00F 109.5 . . ?
C00A C00M H00G 109.5 . . ?
H00D C00M H00F 109.5 . . ?
H00D C00M H00G 109.5 . . ?
H00F C00M H00G 109.5 . . ?
C00G C00N C018 118.2(3) . . ?
C00G C00N C01B 120.6(2) . . ?
C018 C00N C01B 121.2(3) . . ?
C00L C00O H00O 120.1 . . ?
C00R C00O C00L 119.7(2) . . ?
C00R C00O H00O 120.1 . . ?
C008 C00P H00P 118.7 . . ?
C011 C00P C008 122.7(2) . . ?
C011 C00P H00P 118.7 . . ?
C00B C00Q C00R 116.4(2) . . ?
C00B C00Q B01A 121.8(2) . . ?
C00R C00Q B01A 121.8(2) . . ?
N003 C00R C00Q 118.4(2) . . ?
C00O C00R N003 119.3(2) . . ?
C00O C00R C00Q 122.3(2) . . ?
C00F C00S C01H 121.0(2) . . ?
C00T C00S C00F 119.3(2) . . ?
C00T C00S C01H 119.7(2) . . ?
C00S C00T H00T 118.5 . . ?
C00S C00T C00U 123.1(2) . . ?
C00U C00T H00T 118.5 . . ?
C00A C00U C01F 120.2(2) . . ?
C00T C00U C00A 118.2(2) . . ?
C00T C00U C01F 121.5(2) . . ?
C00J C00V C016 118.5(3) . . ?
C00J C00V C01K 121.6(3) . . ?
C016 C00V C01K 119.9(3) . . ?
C00K C00W H00W 120.2 . . ?
C012 C00W C00K 119.6(3) . . ?
C012 C00W H00W 120.2 . . ?
C00J C00X C014 121.3(2) . . ?
C00J C00X C015 117.9(2) . . ?
C015 C00X C014 120.7(2) . . ?
C00I C00Y H00Y 119.4 . . ?
C017 C00Y C00I 121.3(2) . . ?
C017 C00Y H00Y 119.4 . . ?
C00G C00Z C01J 120.5(2) . . ?
C01D C00Z C00G 118.5(2) . . ?
C01D C00Z C01J 121.0(2) . . ?
C015 C010 H010 118.7 . . ?
C015 C010 C016 122.5(3) . . ?
C016 C010 H010 118.7 . . ?
C00E C011 H011 120.4 . . ?
C00P C011 C00E 119.2(2) . . ?
C00P C011 H011 120.4 . . ?
C00W C012 H012 119.6 . . ?
C01I C012 C00W 120.9(3) . . ?
C01I C012 H012 119.6 . . ?
C00D C013 H013 118.4 . . ?
C019 C013 C00D 123.3(3) . . ?
C019 C013 H013 118.4 . . ?
C00X C014 H01A 109.5 . . ?
C00X C014 H01B 109.5 . . ?
C00X C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00X C015 C01C 120.6(3) . . ?
C010 C015 C00X 119.7(3) . . ?
C010 C015 C01C 119.7(2) . . ?
C00V C016 C01P 120.6(3) . . ?
C010 C016 C00V 118.3(3) . . ?
C010 C016 C01P 121.1(3) . . ?
C00Y C017 H017 119.9 . . ?
C00Y C017 C019 120.2(2) . . ?
C019 C017 H017 119.9 . . ?
C00N C018 C01O 121.1(3) . . ?
C01E C018 C00N 119.5(3) . . ?
C01E C018 C01O 119.4(3) . . ?
C013 C019 C017 118.9(3) . . ?
C013 C019 H019 120.6 . . ?
C017 C019 H019 120.6 . . ?
C00D B01A C008 129.4(2) . . ?
C00Q B01A C008 115.1(2) . . ?
C00Q B01A C00D 115.4(2) . . ?
C00N C01B H01D 109.5 . . ?
C00N C01B H01E 109.5 . . ?
C00N C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C015 C01C H01G 109.5 . . ?
C015 C01C H01H 109.5 . . ?
C015 C01C H01I 109.5 . . ?
H01G C01C H01H 109.5 . . ?
H01G C01C H01I 109.5 . . ?
H01H C01C H01I 109.5 . . ?
C00Z C01D C01E 118.9(3) . . ?
C00Z C01D C01M 120.7(3) . . ?
C01E C01D C01M 120.4(3) . . ?
C018 C01E C01D 122.4(3) . . ?
C018 C01E H01J 118.8 . . ?
C01D C01E H01J 118.8 . . ?
C00U C01F H01K 109.5 . . ?
C00U C01F H01L 109.5 . . ?
C00U C01F H01M 109.5 . . ?
H01K C01F H01L 109.5 . . ?
H01K C01F H01M 109.5 . . ?
H01L C01F H01M 109.5 . . ?
C00K C01G H01N 120.0 . . ?
C00K C01G C01N 120.0(3) . . ?
C01N C01G H01N 120.0 . . ?
C00S C01H H01O 109.5 . . ?
C00S C01H H01P 109.5 . . ?
C00S C01H H01Q 109.5 . . ?
H01O C01H H01P 109.5 . . ?
H01O C01H H01Q 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
C012 C01I H01R 120.4 . . ?
C01N C01I C012 119.2(3) . . ?
C01N C01I H01R 120.4 . . ?
C00Z C01J H01S 109.5 . . ?
C00Z C01J H01T 109.5 . . ?
C00Z C01J H01U 109.5 . . ?
H01S C01J H01T 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
C00V C01K H01V 109.5 . . ?
C00V C01K H01W 109.5 . . ?
C00V C01K H01X 109.5 . . ?
H01V C01K H01W 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C01D C01M H01Y 109.5 . . ?
C01D C01M H 109.5 . . ?
C01D C01M HA 109.5 . . ?
H01Y C01M H 109.5 . . ?
H01Y C01M HA 109.5 . . ?
H C01M HA 109.5 . . ?
C01G C01N H01Z 119.6 . . ?
C01I C01N C01G 120.7(3) . . ?
C01I C01N H01Z 119.6 . . ?
C018 C01O H01 109.5 . . ?
C018 C01O HB 109.5 . . ?
C018 C01O HC 109.5 . . ?
H01 C01O HB 109.5 . . ?
H01 C01O HC 109.5 . . ?
HB C01O HC 109.5 . . ?
C016 C01P H1 109.5 . . ?
C016 C01P HD 109.5 . . ?
C016 C01P HE 109.5 . . ?
H1 C01P HD 109.5 . . ?
H1 C01P HE 109.5 . . ?
HD C01P HE 109.5 . . ?
Cl C01Q H2 109.0 . . ?
Cl C01Q HF 109.0 . . ?
Cl1 C01Q Cl 113.0(3) . . ?
Cl1 C01Q H2 109.0 . . ?
Cl1 C01Q HF 109.0 . . ?
H2 C01Q HF 107.8 . . ?
Cl2 C4 H4A 110.3 . . ?
Cl2 C4 H4B 110.3 . . ?
Cl3 C4 Cl2 107.0(5) . . ?
Cl3 C4 H4A 110.3 . . ?
Cl3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?

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
N003 C00G C00N C018 -176.8(2) . . . . ?
N003 C00G C00N C01B 1.5(4) . . . . ?
N003 C00G C00Z C01D 178.8(2) . . . . ?
N003 C00G C00Z C01J -0.8(4) . . . . ?
N003 C00I C00Y C017 -176.5(3) . . . . ?
N004 C006 C00A C00M -1.6(4) . . . . ?
N004 C006 C00A C00U 177.7(2) . . . . ?
N004 C006 C00F C009 0.3(4) . . . . ?
N004 C006 C00F C00S -179.9(2) . . . . ?
N004 C00B C00Q C00R -173.7(2) . . . . ?
N004 C00B C00Q B01A 6.3(4) . . . . ?
N004 C00C C00H C00E -177.9(2) . . . . ?
N005 C00J C00V C016 -174.3(2) . . . . ?
N005 C00J C00V C01K 5.0(4) . . . . ?
N005 C00J C00X C014 0.9(4) . . . . ?
N005 C00J C00X C015 176.4(2) . . . . ?
N005 C00K C00W C012 179.8(2) . . . . ?
N005 C00K C01G C01N -177.8(3) . . . . ?
N005 C00L C00O C00R -177.7(2) . . . . ?
C006 N004 C00B C007 -6.0(3) . . . . ?
C006 N004 C00B C00Q 174.0(2) . . . . ?
C006 N004 C00C C008 -178.2(2) . . . . ?
C006 N004 C00C C00H 0.5(3) . . . . ?
C006 C00A C00U C00T 2.0(4) . . . . ?
C006 C00A C00U C01F -177.7(2) . . . . ?
C006 C00F C00S C00T 2.5(4) . . . . ?
C006 C00F C00S C01H -178.7(2) . . . . ?
C007 C00B C00Q C00R 6.3(4) . . . . ?
C007 C00B C00Q B01A -173.6(2) . . . . ?
C007 C00L C00O C00R 1.4(4) . . . . ?
C008 C00C C00H C00E 0.8(4) . . . . ?
C008 C00P C011 C00E 0.0(4) . . . . ?
C009 C00F C00S C00T -177.8(2) . . . . ?
C009 C00F C00S C01H 1.0(4) . . . . ?
C00A C006 C00F C009 -179.9(2) . . . . ?
C00A C006 C00F C00S -0.1(4) . . . . ?
C00B N004 C006 C00A 100.7(3) . . . . ?
C00B N004 C006 C00F -79.5(3) . . . . ?
C00B N004 C00C C008 -7.6(4) . . . . ?
C00B N004 C00C C00H 171.1(2) . . . . ?
C00B C007 C00L N005 -176.9(2) . . . . ?
C00B C007 C00L C00O 4.2(4) . . . . ?
C00B C00Q C00R N003 177.9(2) . . . . ?
C00B C00Q C00R C00O -0.7(4) . . . . ?
C00B C00Q B01A C008 -11.0(4) . . . . ?
C00B C00Q B01A C00D 171.0(2) . . . . ?
C00C N004 C006 C00A -88.2(3) . . . . ?
C00C N004 C006 C00F 91.6(3) . . . . ?
C00C N004 C00B C007 -176.7(2) . . . . ?
C00C N004 C00B C00Q 3.3(4) . . . . ?
C00C C008 C00P C011 1.4(4) . . . . ?
C00C C008 B01A C00D -175.7(2) . . . . ?
C00C C008 B01A C00Q 6.7(3) . . . . ?
C00D C00I C00Y C017 2.1(4) . . . . ?
C00D C013 C019 C017 0.5(5) . . . . ?
C00F C006 C00A C00M 178.6(2) . . . . ?
C00F C006 C00A C00U -2.1(4) . . . . ?
C00F C00S C00T C00U -2.7(4) . . . . ?
C00G N003 C00I C00D 175.0(2) . . . . ?
C00G N003 C00I C00Y -6.4(4) . . . . ?
C00G N003 C00R C00O 8.3(3) . . . . ?
C00G N003 C00R C00Q -170.3(2) . . . . ?
C00G C00N C018 C01E -1.6(4) . . . . ?
C00G C00N C018 C01O 177.8(2) . . . . ?
C00G C00Z C01D C01E -2.4(4) . . . . ?
C00G C00Z C01D C01M 178.1(2) . . . . ?
C00H C00E C011 C00P -1.0(4) . . . . ?
C00I N003 C00G C00N -98.8(3) . . . . ?
C00I N003 C00G C00Z 84.0(3) . . . . ?
C00I N003 C00R C00O -171.4(2) . . . . ?
C00I N003 C00R C00Q 10.0(4) . . . . ?
C00I C00D C013 C019 3.0(4) . . . . ?
C00I C00D B01A C008 -164.5(2) . . . . ?
C00I C00D B01A C00Q 13.1(3) . . . . ?
C00I C00Y C017 C019 1.5(4) . . . . ?
C00J N005 C00K C00W -137.3(3) . . . . ?
C00J N005 C00K C01G 41.0(4) . . . . ?
C00J N005 C00L C007 -167.1(2) . . . . ?
C00J N005 C00L C00O 11.9(4) . . . . ?
C00J C00V C016 C010 -2.7(4) . . . . ?
C00J C00V C016 C01P 177.8(3) . . . . ?
C00J C00X C015 C010 -1.3(4) . . . . ?
C00J C00X C015 C01C 179.8(2) . . . . ?
C00K N005 C00J C00V -105.3(3) . . . . ?
C00K N005 C00J C00X 78.3(3) . . . . ?
C00K N005 C00L C007 14.9(4) . . . . ?
C00K N005 C00L C00O -166.1(2) . . . . ?
C00K C00W C012 C01I -2.6(4) . . . . ?
C00K C01G C01N C01I -1.6(5) . . . . ?
C00L N005 C00J C00V 76.5(3) . . . . ?
C00L N005 C00J C00X -99.9(3) . . . . ?
C00L N005 C00K C00W 40.8(4) . . . . ?
C00L N005 C00K C01G -140.9(3) . . . . ?
C00L C007 C00B N004 171.8(2) . . . . ?
C00L C007 C00B C00Q -8.2(4) . . . . ?
C00L C00O C00R N003 178.3(2) . . . . ?
C00L C00O C00R C00Q -3.1(4) . . . . ?
C00M C00A C00U C00T -178.8(2) . . . . ?
C00M C00A C00U C01F 1.6(4) . . . . ?
C00N C00G C00Z C01D 1.7(4) . . . . ?
C00N C00G C00Z C01J -177.9(2) . . . . ?
C00N C018 C01E C01D 0.8(4) . . . . ?
C00P C008 C00C N004 177.0(2) . . . . ?
C00P C008 C00C C00H -1.7(4) . . . . ?
C00P C008 B01A C00D 9.8(4) . . . . ?
C00P C008 B01A C00Q -167.8(2) . . . . ?
C00R N003 C00G C00N 81.6(3) . . . . ?
C00R N003 C00G C00Z -95.7(3) . . . . ?
C00R N003 C00I C00D -5.4(4) . . . . ?
C00R N003 C00I C00Y 173.2(2) . . . . ?
C00R C00Q B01A C008 169.0(2) . . . . ?
C00R C00Q B01A C00D -9.0(4) . . . . ?
C00S C00T C00U C00A 0.4(4) . . . . ?
C00S C00T C00U C01F -179.9(3) . . . . ?
C00V C00J C00X C014 -175.5(2) . . . . ?
C00V C00J C00X C015 0.0(4) . . . . ?
C00W C00K C01G C01N 0.5(4) . . . . ?
C00W C012 C01I C01N 1.5(5) . . . . ?
C00X C00J C00V C016 2.0(4) . . . . ?
C00X C00J C00V C01K -178.7(3) . . . . ?
C00Y C017 C019 C013 -2.8(5) . . . . ?
C00Z C00G C00N C018 0.3(4) . . . . ?
C00Z C00G C00N C01B 178.6(2) . . . . ?
C00Z C01D C01E C018 1.2(4) . . . . ?
C011 C00E C00H C00C 0.6(4) . . . . ?
C012 C01I C01N C01G 0.6(5) . . . . ?
C013 C00D C00I N003 174.4(2) . . . . ?
C013 C00D C00I C00Y -4.2(4) . . . . ?
C013 C00D B01A C008 14.4(4) . . . . ?
C013 C00D B01A C00Q -168.0(3) . . . . ?
C014 C00X C015 C010 174.2(2) . . . . ?
C014 C00X C015 C01C -4.7(4) . . . . ?
C015 C010 C016 C00V 1.5(4) . . . . ?
C015 C010 C016 C01P -179.0(3) . . . . ?
C016 C010 C015 C00X 0.5(4) . . . . ?
C016 C010 C015 C01C 179.5(3) . . . . ?
B01A C008 C00C N004 2.0(3) . . . . ?
B01A C008 C00C C00H -176.7(2) . . . . ?
B01A C008 C00P C011 175.9(2) . . . . ?
B01A C00D C00I N003 -6.6(4) . . . . ?
B01A C00D C00I C00Y 174.8(2) . . . . ?
B01A C00D C013 C019 -176.0(3) . . . . ?
B01A C00Q C00R N003 -2.1(4) . . . . ?
B01A C00Q C00R C00O 179.3(2) . . . . ?
C01B C00N C018 C01E -179.8(2) . . . . ?
C01B C00N C018 C01O -0.5(4) . . . . ?
C01G C00K C00W C012 1.5(4) . . . . ?
C01H C00S C00T C00U 178.5(3) . . . . ?
C01J C00Z C01D C01E 177.2(3) . . . . ?
C01J C00Z C01D C01M -2.3(4) . . . . ?
C01K C00V C016 C010 178.0(3) . . . . ?
C01K C00V C016 C01P -1.4(4) . . . . ?
C01M C01D C01E C018 -179.3(3) . . . . ?
C01O C018 C01E C01D -178.5(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_a24090201a0748_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2qs0l4
_database_code_depnum_ccdc_archive 'CCDC 2525526'
loop_
_audit_author_name
_audit_author_address
TriMe-BN
;SunYatsenUniversity
China
;
_audit_update_record             
;
2026-01-24 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2024-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H48 B N3, 0.5(C6 H14)'
_chemical_formula_sum            'C54 H55 B N3'
_chemical_formula_weight         756.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C51H48BN3
_chemical_oxdiff_usercomment     BN-1M
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   17.65590(10)
_cell_length_b                   17.65590(10)
_cell_length_c                   13.70280(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4271.58(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11710
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.7820
_cell_measurement_theta_min      3.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.564
_diffrn_reflns_theta_max         66.564
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -19.00   1.00    1.00    --  -41.94 -38.00   0.00   94
  2  ω     37.00  77.00   1.00    1.00    --   41.94-125.00-150.00   40
  3  ω    106.00 164.00   1.00    4.00    --  104.75 125.00 -30.00   58
  4  ω    113.00 173.00   1.00    4.00    --  104.75 125.00 120.00   60
  5  ω     36.00  71.00   1.00    4.00    --  104.75-125.00  90.00   35
  6  ω     65.00 129.00   1.00    4.00    --  104.75 -45.00-150.00   64
  7  ω    -54.00 -19.00   1.00    1.00    --  -42.19 -57.00 -90.00   35
  8  ω   -111.00 -81.00   1.00    1.00    --  -42.19 -57.00 -90.00   30
  9  ω     25.00  79.00   1.00    1.00    --   42.19  57.00-120.00   54
 10  ω     81.00 145.00   1.00    4.00    --  104.75  45.00-120.00   64
 11  ω    141.00 167.00   1.00    4.00    --  104.75  77.00 -90.00   26
 12  ω     77.00 105.00   1.00    4.00    --  104.75  61.00-120.00   28
 13  ω     78.00 103.00   1.00    4.00    --  104.75  61.00-150.00   25
 14  ω     82.00 110.00   1.00    4.00    --  104.75  30.00-120.00   28
 15  ω     37.00 125.00   1.00    4.00    --  104.75 -15.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0689165000
_diffrn_orient_matrix_UB_12      -0.0403869000
_diffrn_orient_matrix_UB_13      -0.0453515000
_diffrn_orient_matrix_UB_21      0.0531708000
_diffrn_orient_matrix_UB_22      -0.0586148000
_diffrn_orient_matrix_UB_23      -0.0474221000
_diffrn_orient_matrix_UB_31      -0.0065804000
_diffrn_orient_matrix_UB_32      -0.0504290000
_diffrn_orient_matrix_UB_33      0.0912647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7218
_reflns_number_total             7522
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7522
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1037P)²+0.8503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_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. Restrained distances
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7
 1.52 with sigma of 0.02
 C1-C8 = C8-C9 = C9-C10 = C10-C11 = C11-C12
 1.52 with sigma of 0.02
 C2-C4 = C5-C7
 2.53 with sigma of 0.04
 C3-C5 = C4-C6
 2.54 with sigma of 0.04
 C1-C9 = C10-C12
 2.53 with sigma of 0.04
 C8-C10 = C9-C11
 2.54 with sigma of 0.04
 C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7
 with sigma of 0.02
 C2-C4 \\sim C4-C6 \\sim C3-C5 \\sim C5-C7
 with sigma of 0.04
 C1-C8 \\sim C8-C9 \\sim C9-C10 \\sim C10-C11 \\sim C11-C12
 with sigma of 0.02
 C1-C9 \\sim C9-C11 \\sim C8-C10 \\sim C10-C12
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C6) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C7)
Uanis(C1) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12)
4. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C2(0.3) H2A(0.3) H2B(0.3) H2C(0.3) C3(0.3) H3A(0.3) H3B(0.3)
 C4(0.3) H4A(0.3) H4B(0.3) C5(0.3) H5A(0.3) H5B(0.3) C6(0.3) H6A(0.3) H6B(0.3)
 C7(0.3) H7A(0.3) H7B(0.3) H7C(0.3) C1(0.2) H1A(0.2) H1B(0.2) H1C(0.2) C8(0.2)
 H8A(0.2) H8B(0.2) C9(0.2) H9A(0.2) H9B(0.2) C10(0.2) H10A(0.2) H10B(0.2)
 C11(0.2) H11A(0.2) H11B(0.2) C12(0.2) H12A(0.2) H12B(0.2) H12C(0.2)
6.a Riding coordinates:
 C1(H1A,H1B,H1C)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C00C(H00C), C00D(H00D), C00I(H00I), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C018(H018), C01A(H01D)
6.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C01B(H01E,H01F,H01G), C01C(H01H,H01I,H01J), C01D(H01K,
 H01L,H01M), C01E(H01N,H01O,H01P), C01F(H01Q,H01R,H01S), C01H(H01T,H01U,H01V),
 C01I(H01W,H01X,H01Y), C01J(H01Z,H,HA), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C),
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
N001 N 0.11495(16) 0.73324(15) 0.6088(2) 0.0218(6) Uani 1 1 d . . . . .
N002 N 0.19942(17) 0.49046(16) 0.4828(2) 0.0242(6) Uani 1 1 d . . . . .
N003 N 0.12699(17) 0.68741(16) 0.2594(2) 0.0246(6) Uani 1 1 d . . . . .
C004 C 0.09722(18) 0.81175(17) 0.5899(2) 0.0209(6) Uani 1 1 d . . . . .
C005 C 0.14932(18) 0.75908(18) 0.2246(2) 0.0219(6) Uani 1 1 d . . . . .
C006 C 0.0946(2) 0.7625(2) 0.7791(2) 0.0248(7) Uani 1 1 d . . . . .
H006 H 0.080442 0.812336 0.760536 0.030 Uiso 1 1 calc R U . . .
C007 C 0.13749(19) 0.66361(19) 0.3570(2) 0.0224(7) Uani 1 1 d . . . . .
C008 C 0.1133(2) 0.62737(18) 0.1892(2) 0.0228(7) Uani 1 1 d . . . . .
C009 C 0.13112(18) 0.68577(18) 0.5304(2) 0.0211(6) Uani 1 1 d . . . . .
C00A C 0.0397(2) 0.5995(2) 0.1796(2) 0.0279(7) Uani 1 1 d . . . . .
C00B C 0.2066(2) 0.50343(19) 0.6610(2) 0.0255(7) Uani 1 1 d . . . . .
C00C C 0.0929(2) 0.7421(2) 0.8757(2) 0.0269(7) Uani 1 1 d . . . . .
H00C H 0.078507 0.778289 0.923589 0.032 Uiso 1 1 calc R U . . .
C00D C 0.12122(19) 0.71218(19) 0.4353(2) 0.0222(7) Uani 1 1 d . . . . .
H00D H 0.103719 0.762262 0.423707 0.027 Uiso 1 1 calc R U . . .
C00E C 0.2133(2) 0.44589(18) 0.3960(2) 0.0241(7) Uani 1 1 d . . . . .
C00F C 0.11723(18) 0.71013(19) 0.7070(2) 0.0205(6) Uani 1 1 d . . . . .
C00G C 0.17219(19) 0.56441(19) 0.4686(3) 0.0231(7) Uani 1 1 d . . . . .
C00H C 0.15712(19) 0.61094(19) 0.5499(2) 0.0228(7) Uani 1 1 d . . . . .
C00I C 0.1619(2) 0.58992(19) 0.3740(2) 0.0251(7) Uani 1 1 d . . . . .
H00I H 0.171633 0.557025 0.320578 0.030 Uiso 1 1 calc R U . . .
C00J C 0.02174(19) 0.8338(2) 0.5794(2) 0.0248(7) Uani 1 1 d . . . . .
C00K C 0.15677(19) 0.86410(19) 0.5871(2) 0.0245(7) Uani 1 1 d . . . . .
C00L C 0.1536(2) 0.40681(19) 0.3530(3) 0.0283(7) Uani 1 1 d . . . . .
C00M C 0.1737(2) 0.59437(19) 0.1389(2) 0.0263(7) Uani 1 1 d . . . . .
C00N C 0.1391(2) 0.9400(2) 0.5737(3) 0.0277(7) Uani 1 1 d . . . . .
H00N H 0.178826 0.976304 0.571545 0.033 Uiso 1 1 calc R U . . .
C00O C 0.2188(2) 0.46111(19) 0.5737(3) 0.0264(7) Uani 1 1 d . . . . .
C00P C 0.0640(2) 0.96417(19) 0.5634(2) 0.0281(7) Uani 1 1 d . . . . .
C00Q C 0.20056(19) 0.8046(2) 0.2741(3) 0.0257(7) Uani 1 1 d . . . . .
H00Q H 0.219005 0.789054 0.336115 0.031 Uiso 1 1 calc R U . . .
C00R C 0.1119(2) 0.6692(2) 0.9041(2) 0.0293(7) Uani 1 1 d . . . . .
H00R H 0.108921 0.654614 0.970680 0.035 Uiso 1 1 calc R U . . .
C00S C 0.14052(19) 0.63615(19) 0.7340(2) 0.0235(7) Uani 1 1 d . . . . .
C00T C 0.2252(2) 0.8724(2) 0.2342(3) 0.0313(8) Uani 1 1 d . . . . .
H00T H 0.260224 0.902971 0.269121 0.038 Uiso 1 1 calc R U . . .
C00U C 0.0275(2) 0.5372(2) 0.1193(3) 0.0314(8) Uani 1 1 d . . . . .
H00U H -0.022390 0.517765 0.112395 0.038 Uiso 1 1 calc R U . . .
C00V C 0.2520(2) 0.3886(2) 0.5781(3) 0.0304(8) Uani 1 1 d . . . . .
H00V H 0.257809 0.359816 0.519966 0.037 Uiso 1 1 calc R U . . .
C00W C 0.1587(2) 0.5325(2) 0.0792(3) 0.0305(8) Uani 1 1 d . . . . .
H00W H 0.199347 0.509813 0.044349 0.037 Uiso 1 1 calc R U . . .
C00X C 0.1351(2) 0.6181(2) 0.8340(3) 0.0270(7) Uani 1 1 d . . . . .
H00X H 0.148178 0.568345 0.854186 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.0073(2) 0.9106(2) 0.5667(2) 0.0276(7) Uani 1 1 d . . . . .
H00Y H -0.043696 0.926808 0.559892 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.1991(2) 0.8962(2) 0.1435(3) 0.0338(8) Uani 1 1 d . . . . .
H00Z H 0.216442 0.942258 0.115554 0.041 Uiso 1 1 calc R U . . .
C010 C 0.1477(2) 0.8515(2) 0.0951(3) 0.0338(8) Uani 1 1 d . . . . .
H010 H 0.129407 0.867116 0.033029 0.041 Uiso 1 1 calc R U . . .
C011 C -0.0414(2) 0.7772(2) 0.5834(3) 0.0357(8) Uani 1 1 d . . . . .
H01A H -0.089823 0.803071 0.573192 0.054 Uiso 1 1 calc R U . . .
H01B H -0.041536 0.752331 0.647316 0.054 Uiso 1 1 calc R U . . .
H01C H -0.034025 0.739125 0.532180 0.054 Uiso 1 1 calc R U . . .
C012 C 0.2759(2) 0.3591(2) 0.6654(3) 0.0352(9) Uani 1 1 d . . . . .
H012 H 0.298222 0.310182 0.667372 0.042 Uiso 1 1 calc R U . . .
C013 C 0.2337(2) 0.4703(2) 0.7479(3) 0.0326(8) Uani 1 1 d . . . . .
H013 H 0.228218 0.497564 0.807203 0.039 Uiso 1 1 calc R U . . .
C014 C 0.1219(2) 0.7842(2) 0.1348(2) 0.0276(7) Uani 1 1 d . . . . .
H014 H 0.085326 0.754953 0.100684 0.033 Uiso 1 1 calc R U . . .
C015 C 0.1680(2) 0.3657(2) 0.2681(3) 0.0336(8) Uani 1 1 d . . . . .
H015 H 0.127973 0.337701 0.238960 0.040 Uiso 1 1 calc R U . . .
C016 C 0.2854(2) 0.4475(2) 0.3538(3) 0.0322(8) Uani 1 1 d . . . . .
C017 C 0.0866(2) 0.5029(2) 0.0688(3) 0.0335(8) Uani 1 1 d . . . . .
C018 C 0.2966(2) 0.4060(2) 0.2683(3) 0.0370(9) Uani 1 1 d . . . . .
H018 H 0.345265 0.406297 0.238737 0.044 Uiso 1 1 calc R U . . .
C019 C 0.2390(3) 0.3645(2) 0.2252(3) 0.0383(9) Uani 1 1 d . . . . .
C01A C 0.2676(3) 0.4001(2) 0.7506(3) 0.0379(9) Uani 1 1 d . . . . .
H01D H 0.285298 0.379993 0.810758 0.045 Uiso 1 1 calc R U . . .
C01B C 0.2372(2) 0.8381(2) 0.6008(3) 0.0347(8) Uani 1 1 d . . . . .
H01E H 0.252881 0.808012 0.544136 0.052 Uiso 1 1 calc R U . . .
H01F H 0.240718 0.806965 0.659860 0.052 Uiso 1 1 calc R U . . .
H01G H 0.270456 0.882224 0.607249 0.052 Uiso 1 1 calc R U . . .
C01C C 0.0752(2) 0.4101(2) 0.3951(3) 0.0385(9) Uani 1 1 d . . . . .
H01H H 0.054289 0.461003 0.385894 0.058 Uiso 1 1 calc R U . . .
H01I H 0.077228 0.398383 0.464989 0.058 Uiso 1 1 calc R U . . .
H01J H 0.042878 0.373021 0.361970 0.058 Uiso 1 1 calc R U . . .
C01D C -0.0250(3) 0.6362(3) 0.2332(3) 0.0403(9) Uani 1 1 d . . . . .
H01K H -0.018169 0.629103 0.303612 0.060 Uiso 1 1 calc R U . . .
H01L H -0.072753 0.612844 0.212759 0.060 Uiso 1 1 calc R U . . .
H01M H -0.026092 0.690436 0.218229 0.060 Uiso 1 1 calc R U . . .
C01E C 0.0468(3) 1.0468(2) 0.5500(3) 0.0377(9) Uani 1 1 d . . . . .
H01N H 0.057094 1.073961 0.611022 0.057 Uiso 1 1 calc R U . . .
H01O H -0.006617 1.053053 0.532440 0.057 Uiso 1 1 calc R U . . .
H01P H 0.078771 1.067451 0.497933 0.057 Uiso 1 1 calc R U . . .
C01F C 0.2532(2) 0.6240(2) 0.1494(3) 0.0376(9) Uani 1 1 d . . . . .
H01Q H 0.288322 0.590210 0.115081 0.056 Uiso 1 1 calc R U . . .
H01R H 0.266787 0.626141 0.218649 0.056 Uiso 1 1 calc R U . . .
H01S H 0.256331 0.674888 0.121114 0.056 Uiso 1 1 calc R U . . .
B01G B 0.1685(2) 0.5823(2) 0.6522(3) 0.0237(8) Uani 1 1 d . . . . .
C01H C 0.0717(3) 0.4356(2) 0.0041(4) 0.0482(11) Uani 1 1 d . . . . .
H01T H 0.017056 0.426402 0.000254 0.072 Uiso 1 1 calc R U . . .
H01U H 0.096860 0.390786 0.031246 0.072 Uiso 1 1 calc R U . . .
H01V H 0.091563 0.445673 -0.061445 0.072 Uiso 1 1 calc R U . . .
C01I C 0.3488(3) 0.4919(3) 0.3983(4) 0.0494(11) Uani 1 1 d . . . . .
H01W H 0.361224 0.470732 0.462503 0.074 Uiso 1 1 calc R U . . .
H01X H 0.333347 0.544868 0.405717 0.074 Uiso 1 1 calc R U . . .
H01Y H 0.393425 0.489076 0.355922 0.074 Uiso 1 1 calc R U . . .
C01J C 0.2528(4) 0.3185(3) 0.1340(4) 0.0607(14) Uani 1 1 d . . . . .
H01Z H 0.218257 0.275062 0.132949 0.091 Uiso 1 1 calc R U . . .
H H 0.305249 0.300514 0.133477 0.091 Uiso 1 1 calc R U . . .
HA H 0.243702 0.350191 0.076435 0.091 Uiso 1 1 calc R U . . .
C2 C 0.6222(11) 0.5332(13) 0.5068(15) 0.066(2) Uani 0.3 1 d D U P A -1
H2A H 0.630472 0.498007 0.452464 0.099 Uiso 0.3 1 calc R U P A -1
H2B H 0.631960 0.507090 0.568649 0.099 Uiso 0.3 1 calc R U P A -1
H2C H 0.656743 0.576362 0.500434 0.099 Uiso 0.3 1 calc R U P A -1
C3 C 0.5297(11) 0.5650(12) 0.5046(13) 0.066(2) Uani 0.3 1 d D U P A -1
H3A H 0.526125 0.614724 0.471573 0.079 Uiso 0.3 1 calc R U P A -1
H3B H 0.496463 0.528426 0.470473 0.079 Uiso 0.3 1 calc R U P A -1
C4 C 0.5070(11) 0.5719(16) 0.6169(14) 0.066(2) Uani 0.3 1 d D U P A -1
H4A H 0.511342 0.625381 0.638036 0.079 Uiso 0.3 1 calc R U P A -1
H4B H 0.541975 0.541165 0.657011 0.079 Uiso 0.3 1 calc R U P A -1
C5 C 0.4195(10) 0.5424(12) 0.6332(12) 0.066(2) Uani 0.3 1 d D U P A -1
H5A H 0.383803 0.563158 0.584400 0.079 Uiso 0.3 1 calc R U P A -1
H5B H 0.415520 0.486462 0.635599 0.079 Uiso 0.3 1 calc R U P A -1
C6 C 0.4106(12) 0.5813(11) 0.7391(12) 0.066(2) Uani 0.3 1 d D U P A -1
H6A H 0.357313 0.596304 0.750171 0.079 Uiso 0.3 1 calc R U P A -1
H6B H 0.442764 0.627107 0.743280 0.079 Uiso 0.3 1 calc R U P A -1
C7 C 0.4374(15) 0.5182(13) 0.8225(15) 0.066(2) Uani 0.3 1 d D U P A -1
H7A H 0.441117 0.467993 0.792318 0.099 Uiso 0.3 1 calc R U P A -1
H7B H 0.400062 0.516720 0.875381 0.099 Uiso 0.3 1 calc R U P A -1
H7C H 0.486922 0.532638 0.849050 0.099 Uiso 0.3 1 calc R U P A -1
C1 C 0.5654(16) 0.5735(16) 0.4261(17) 0.056(3) Uani 0.2 1 d D U P B -2
H1A H 0.573156 0.524913 0.392972 0.084 Uiso 0.2 1 d R U P B -2
H1B H 0.604566 0.609373 0.405442 0.084 Uiso 0.2 1 d R U P B -2
H1C H 0.515356 0.593633 0.408972 0.084 Uiso 0.2 1 d R U P B -2
C8 C 0.5726(14) 0.5641(17) 0.5342(16) 0.056(3) Uani 0.2 1 d D U P B -2
H8A H 0.604426 0.606088 0.558925 0.067 Uiso 0.2 1 calc R U P B -2
H8B H 0.600675 0.516487 0.546390 0.067 Uiso 0.2 1 calc R U P B -2
C9 C 0.5012(16) 0.562(2) 0.5947(15) 0.056(3) Uani 0.2 1 d D U P B -2
H9A H 0.466112 0.597870 0.562562 0.067 Uiso 0.2 1 calc R U P B -2
H9B H 0.479602 0.510933 0.583936 0.067 Uiso 0.2 1 calc R U P B -2
C10 C 0.4928(15) 0.5760(12) 0.6985(14) 0.056(3) Uani 0.2 1 d D U P B -2
H10A H 0.542553 0.565584 0.728943 0.067 Uiso 0.2 1 calc R U P B -2
H10B H 0.457211 0.537406 0.723766 0.067 Uiso 0.2 1 calc R U P B -2
C11 C 0.4669(17) 0.6504(13) 0.7366(16) 0.056(3) Uani 0.2 1 d D U P B -2
H11A H 0.429488 0.670910 0.689660 0.067 Uiso 0.2 1 calc R U P B -2
H11B H 0.510941 0.685030 0.735979 0.067 Uiso 0.2 1 calc R U P B -2
C12 C 0.4324(15) 0.6543(14) 0.8353(16) 0.056(3) Uani 0.2 1 d D U P B -2
H12A H 0.377976 0.643834 0.830624 0.084 Uiso 0.2 1 calc R U P B -2
H12B H 0.440021 0.705092 0.862539 0.084 Uiso 0.2 1 calc R U P B -2
H12C H 0.456306 0.616726 0.877881 0.084 Uiso 0.2 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C004 1.444(4) . ?
N001 C009 1.392(4) . ?
N001 C00F 1.407(4) . ?
N002 C00E 1.447(4) . ?
N002 C00G 1.405(4) . ?
N002 C00O 1.392(5) . ?
N003 C005 1.409(4) . ?
N003 C007 1.414(4) . ?
N003 C008 1.452(4) . ?
C004 C00J 1.396(5) . ?
C004 C00K 1.400(5) . ?
C005 C00Q 1.387(5) . ?
C005 C014 1.396(5) . ?
C006 H006 0.9500 . ?
C006 C00C 1.373(5) . ?
C006 C00F 1.410(5) . ?
C007 C00D 1.403(5) . ?
C007 C00I 1.390(5) . ?
C008 C00A 1.395(5) . ?
C008 C00M 1.396(5) . ?
C009 C00D 1.395(4) . ?
C009 C00H 1.424(5) . ?
C00A C00U 1.393(5) . ?
C00A C01D 1.505(6) . ?
C00B C00O 1.426(5) . ?
C00B C013 1.410(5) . ?
C00B B01G 1.550(5) . ?
C00C H00C 0.9500 . ?
C00C C00R 1.386(5) . ?
C00D H00D 0.9500 . ?
C00E C00L 1.390(5) . ?
C00E C016 1.398(5) . ?
C00F C00S 1.418(5) . ?
C00G C00H 1.410(5) . ?
C00G C00I 1.384(5) . ?
C00H B01G 1.504(5) . ?
C00I H00I 0.9500 . ?
C00J C00Y 1.391(5) . ?
C00J C011 1.497(5) . ?
C00K C00N 1.388(5) . ?
C00K C01B 1.505(5) . ?
C00L C015 1.395(5) . ?
C00L C01C 1.501(6) . ?
C00M C00W 1.391(5) . ?
C00M C01F 1.506(5) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.400(6) . ?
C00O C00V 1.409(5) . ?
C00P C00Y 1.378(5) . ?
C00P C01E 1.502(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.388(5) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.379(5) . ?
C00S C00X 1.410(5) . ?
C00S B01G 1.551(5) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.391(6) . ?
C00U H00U 0.9500 . ?
C00U C017 1.391(6) . ?
C00V H00V 0.9500 . ?
C00V C012 1.372(6) . ?
C00W H00W 0.9500 . ?
C00W C017 1.384(6) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.373(6) . ?
C010 H010 0.9500 . ?
C010 C014 1.384(5) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 0.9500 . ?
C012 C01A 1.381(6) . ?
C013 H013 0.9500 . ?
C013 C01A 1.377(5) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C019 1.385(6) . ?
C016 C018 1.395(6) . ?
C016 C01I 1.498(6) . ?
C017 C01H 1.506(5) . ?
C018 H018 0.9500 . ?
C018 C019 1.387(7) . ?
C019 C01J 1.509(6) . ?
C01A H01D 0.9500 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01C H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01D H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?
C01H H01T 0.9800 . ?
C01H H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01I H01W 0.9800 . ?
C01I H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01J H01Z 0.9800 . ?
C01J H 0.9800 . ?
C01J HA 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.728(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.595(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.645(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.613(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.665(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 H1A 0.9802 . ?
C1 H1B 0.9797 . ?
C1 H1C 0.9799 . ?
C1 C8 1.497(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.509(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.451(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.485(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.485(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C009 N001 C004 119.0(3) . . ?
C009 N001 C00F 123.9(3) . . ?
C00F N001 C004 117.1(3) . . ?
C00G N002 C00E 116.7(3) . . ?
C00O N002 C00E 119.4(3) . . ?
C00O N002 C00G 123.7(3) . . ?
C005 N003 C007 123.4(3) . . ?
C005 N003 C008 118.6(3) . . ?
C007 N003 C008 115.6(3) . . ?
C00J C004 N001 119.5(3) . . ?
C00J C004 C00K 122.0(3) . . ?
C00K C004 N001 118.4(3) . . ?
C00Q C005 N003 122.5(3) . . ?
C00Q C005 C014 118.3(3) . . ?
C014 C005 N003 119.2(3) . . ?
C00C C006 H006 119.7 . . ?
C00C C006 C00F 120.7(3) . . ?
C00F C006 H006 119.7 . . ?
C00D C007 N003 121.0(3) . . ?
C00I C007 N003 118.5(3) . . ?
C00I C007 C00D 120.5(3) . . ?
C00A C008 N003 118.3(3) . . ?
C00A C008 C00M 121.1(3) . . ?
C00M C008 N003 120.3(3) . . ?
N001 C009 C00D 119.6(3) . . ?
N001 C009 C00H 118.6(3) . . ?
C00D C009 C00H 121.8(3) . . ?
C008 C00A C01D 120.6(3) . . ?
C00U C00A C008 118.6(3) . . ?
C00U C00A C01D 120.8(3) . . ?
C00O C00B B01G 118.1(3) . . ?
C013 C00B C00O 116.1(3) . . ?
C013 C00B B01G 125.8(3) . . ?
C006 C00C H00C 119.7 . . ?
C006 C00C C00R 120.5(3) . . ?
C00R C00C H00C 119.7 . . ?
C007 C00D H00D 120.5 . . ?
C009 C00D C007 118.9(3) . . ?
C009 C00D H00D 120.5 . . ?
C00L C00E N002 119.3(3) . . ?
C00L C00E C016 121.6(3) . . ?
C016 C00E N002 118.9(3) . . ?
N001 C00F C006 118.2(3) . . ?
N001 C00F C00S 121.6(3) . . ?
C006 C00F C00S 120.2(3) . . ?
N002 C00G C00H 119.8(3) . . ?
C00I C00G N002 118.5(3) . . ?
C00I C00G C00H 121.7(3) . . ?
C009 C00H B01G 122.1(3) . . ?
C00G C00H C009 116.9(3) . . ?
C00G C00H B01G 121.0(3) . . ?
C007 C00I H00I 119.9 . . ?
C00G C00I C007 120.1(3) . . ?
C00G C00I H00I 119.9 . . ?
C004 C00J C011 121.4(3) . . ?
C00Y C00J C004 117.3(3) . . ?
C00Y C00J C011 121.3(3) . . ?
C004 C00K C01B 120.2(3) . . ?
C00N C00K C004 118.2(3) . . ?
C00N C00K C01B 121.5(3) . . ?
C00E C00L C015 118.3(3) . . ?
C00E C00L C01C 121.1(3) . . ?
C015 C00L C01C 120.5(3) . . ?
C008 C00M C01F 121.3(3) . . ?
C00W C00M C008 118.3(3) . . ?
C00W C00M C01F 120.4(3) . . ?
C00K C00N H00N 119.3 . . ?
C00K C00N C00P 121.3(3) . . ?
C00P C00N H00N 119.3 . . ?
N002 C00O C00B 121.2(3) . . ?
N002 C00O C00V 118.6(3) . . ?
C00V C00O C00B 120.2(3) . . ?
C00N C00P C01E 120.0(3) . . ?
C00Y C00P C00N 118.4(3) . . ?
C00Y C00P C01E 121.6(4) . . ?
C005 C00Q H00Q 119.6 . . ?
C005 C00Q C00T 120.8(3) . . ?
C00T C00Q H00Q 119.6 . . ?
C00C C00R H00R 120.5 . . ?
C00X C00R C00C 119.0(3) . . ?
C00X C00R H00R 120.5 . . ?
C00F C00S B01G 118.0(3) . . ?
C00X C00S C00F 116.2(3) . . ?
C00X C00S B01G 125.8(3) . . ?
C00Q C00T H00T 119.7 . . ?
C00Q C00T C00Z 120.6(3) . . ?
C00Z C00T H00T 119.7 . . ?
C00A C00U H00U 119.2 . . ?
C017 C00U C00A 121.5(3) . . ?
C017 C00U H00U 119.2 . . ?
C00O C00V H00V 119.7 . . ?
C012 C00V C00O 120.6(4) . . ?
C012 C00V H00V 119.7 . . ?
C00M C00W H00W 118.9 . . ?
C017 C00W C00M 122.1(4) . . ?
C017 C00W H00W 118.9 . . ?
C00R C00X C00S 123.3(3) . . ?
C00R C00X H00X 118.3 . . ?
C00S C00X H00X 118.3 . . ?
C00J C00Y H00Y 118.6 . . ?
C00P C00Y C00J 122.7(3) . . ?
C00P C00Y H00Y 118.6 . . ?
C00T C00Z H00Z 120.7 . . ?
C010 C00Z C00T 118.5(3) . . ?
C010 C00Z H00Z 120.7 . . ?
C00Z C010 H010 119.3 . . ?
C00Z C010 C014 121.4(4) . . ?
C014 C010 H010 119.3 . . ?
C00J C011 H01A 109.5 . . ?
C00J C011 H01B 109.5 . . ?
C00J C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00V C012 H012 119.8 . . ?
C00V C012 C01A 120.4(3) . . ?
C01A C012 H012 119.8 . . ?
C00B C013 H013 118.5 . . ?
C01A C013 C00B 123.0(4) . . ?
C01A C013 H013 118.5 . . ?
C005 C014 H014 119.8 . . ?
C010 C014 C005 120.4(3) . . ?
C010 C014 H014 119.8 . . ?
C00L C015 H015 119.1 . . ?
C019 C015 C00L 121.8(4) . . ?
C019 C015 H015 119.1 . . ?
C00E C016 C01I 121.5(4) . . ?
C018 C016 C00E 117.8(4) . . ?
C018 C016 C01I 120.7(4) . . ?
C00U C017 C01H 120.4(4) . . ?
C00W C017 C00U 118.3(3) . . ?
C00W C017 C01H 121.3(4) . . ?
C016 C018 H018 119.0 . . ?
C019 C018 C016 122.1(4) . . ?
C019 C018 H018 119.0 . . ?
C015 C019 C018 118.4(4) . . ?
C015 C019 C01J 120.4(4) . . ?
C018 C019 C01J 121.3(4) . . ?
C012 C01A H01D 120.2 . . ?
C013 C01A C012 119.6(3) . . ?
C013 C01A H01D 120.2 . . ?
C00K C01B H01E 109.5 . . ?
C00K C01B H01F 109.5 . . ?
C00K C01B H01G 109.5 . . ?
H01E C01B H01F 109.5 . . ?
H01E C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
C00L C01C H01H 109.5 . . ?
C00L C01C H01I 109.5 . . ?
C00L C01C H01J 109.5 . . ?
H01H C01C H01I 109.5 . . ?
H01H C01C H01J 109.5 . . ?
H01I C01C H01J 109.5 . . ?
C00A C01D H01K 109.5 . . ?
C00A C01D H01L 109.5 . . ?
C00A C01D H01M 109.5 . . ?
H01K C01D H01L 109.5 . . ?
H01K C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
C00P C01E H01N 109.5 . . ?
C00P C01E H01O 109.5 . . ?
C00P C01E H01P 109.5 . . ?
H01N C01E H01O 109.5 . . ?
H01N C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
C00M C01F H01Q 109.5 . . ?
C00M C01F H01R 109.5 . . ?
C00M C01F H01S 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
H01Q C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?
C00B B01G C00S 129.3(3) . . ?
C00H B01G C00B 115.6(3) . . ?
C00H B01G C00S 115.1(3) . . ?
C017 C01H H01T 109.5 . . ?
C017 C01H H01U 109.5 . . ?
C017 C01H H01V 109.5 . . ?
H01T C01H H01U 109.5 . . ?
H01T C01H H01V 109.5 . . ?
H01U C01H H01V 109.5 . . ?
C016 C01I H01W 109.5 . . ?
C016 C01I H01X 109.5 . . ?
C016 C01I H01Y 109.5 . . ?
H01W C01I H01X 109.5 . . ?
H01W C01I H01Y 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
C019 C01J H01Z 109.5 . . ?
C019 C01J H 109.5 . . ?
C019 C01J HA 109.5 . . ?
H01Z C01J H 109.5 . . ?
H01Z C01J HA 109.5 . . ?
H C01J HA 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 C2 104.3(13) . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.1(15) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 112.8 . . ?
C4 C5 H5B 112.8 . . ?
H5A C5 H5B 110.3 . . ?
C6 C5 C4 94.5(13) . . ?
C6 C5 H5A 112.8 . . ?
C6 C5 H5B 112.8 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
C5 C6 C7 107.8(14) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C1 H1A 110.4 . . ?
C8 C1 H1B 107.3 . . ?
C8 C1 H1C 110.7 . . ?
C1 C8 H8A 107.7 . . ?
C1 C8 H8B 107.7 . . ?
C1 C8 C9 118(2) . . ?
H8A C8 H8B 107.1 . . ?
C9 C8 H8A 107.7 . . ?
C9 C8 H8B 107.7 . . ?
C8 C9 H9A 105.2 . . ?
C8 C9 H9B 105.2 . . ?
H9A C9 H9B 105.9 . . ?
C10 C9 C8 128(2) . . ?
C10 C9 H9A 105.2 . . ?
C10 C9 H9B 105.2 . . ?
C9 C10 H10A 106.9 . . ?
C9 C10 H10B 106.9 . . ?
C9 C10 C11 122(2) . . ?
H10A C10 H10B 106.7 . . ?
C11 C10 H10A 106.9 . . ?
C11 C10 H10B 106.9 . . ?
C10 C11 H11A 107.5 . . ?
C10 C11 H11B 107.5 . . ?
C10 C11 C12 119.2(18) . . ?
H11A C11 H11B 107.0 . . ?
C12 C11 H11A 107.5 . . ?
C12 C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
N001 C004 C00J C00Y 176.6(3) . . . . ?
N001 C004 C00J C011 -2.5(5) . . . . ?
N001 C004 C00K C00N -176.9(3) . . . . ?
N001 C004 C00K C01B 1.7(5) . . . . ?
N001 C009 C00D C007 -179.8(3) . . . . ?
N001 C009 C00H C00G 179.4(3) . . . . ?
N001 C009 C00H B01G -0.8(5) . . . . ?
N001 C00F C00S C00X -175.6(3) . . . . ?
N001 C00F C00S B01G 3.8(5) . . . . ?
N002 C00E C00L C015 178.5(3) . . . . ?
N002 C00E C00L C01C 0.0(5) . . . . ?
N002 C00E C016 C018 -177.9(3) . . . . ?
N002 C00E C016 C01I 2.2(5) . . . . ?
N002 C00G C00H C009 178.7(3) . . . . ?
N002 C00G C00H B01G -1.0(5) . . . . ?
N002 C00G C00I C007 -177.9(3) . . . . ?
N002 C00O C00V C012 176.4(4) . . . . ?
N003 C005 C00Q C00T 175.4(3) . . . . ?
N003 C005 C014 C010 -174.7(3) . . . . ?
N003 C007 C00D C009 178.8(3) . . . . ?
N003 C007 C00I C00G -179.4(3) . . . . ?
N003 C008 C00A C00U -174.0(3) . . . . ?
N003 C008 C00A C01D 6.0(5) . . . . ?
N003 C008 C00M C00W 174.2(3) . . . . ?
N003 C008 C00M C01F -5.2(5) . . . . ?
C004 N001 C009 C00D -7.6(5) . . . . ?
C004 N001 C009 C00H 172.8(3) . . . . ?
C004 N001 C00F C006 6.4(4) . . . . ?
C004 N001 C00F C00S -174.4(3) . . . . ?
C004 C00J C00Y C00P 0.5(5) . . . . ?
C004 C00K C00N C00P 0.1(5) . . . . ?
C005 N003 C007 C00D 43.9(5) . . . . ?
C005 N003 C007 C00I -138.3(3) . . . . ?
C005 N003 C008 C00A -114.3(3) . . . . ?
C005 N003 C008 C00M 71.0(4) . . . . ?
C005 C00Q C00T C00Z -0.2(5) . . . . ?
C006 C00C C00R C00X 2.2(6) . . . . ?
C006 C00F C00S C00X 3.6(5) . . . . ?
C006 C00F C00S B01G -177.1(3) . . . . ?
C007 N003 C005 C00Q 17.5(5) . . . . ?
C007 N003 C005 C014 -165.6(3) . . . . ?
C007 N003 C008 C00A 82.9(4) . . . . ?
C007 N003 C008 C00M -91.8(4) . . . . ?
C008 N003 C005 C00Q -143.9(3) . . . . ?
C008 N003 C005 C014 33.0(4) . . . . ?
C008 N003 C007 C00D -154.3(3) . . . . ?
C008 N003 C007 C00I 23.6(4) . . . . ?
C008 C00A C00U C017 -0.2(5) . . . . ?
C008 C00M C00W C017 -0.4(5) . . . . ?
C009 N001 C004 C00J 93.4(4) . . . . ?
C009 N001 C004 C00K -89.4(4) . . . . ?
C009 N001 C00F C006 -175.8(3) . . . . ?
C009 N001 C00F C00S 3.4(5) . . . . ?
C009 C00H B01G C00B -172.5(3) . . . . ?
C009 C00H B01G C00S 7.4(5) . . . . ?
C00A C008 C00M C00W -0.4(5) . . . . ?
C00A C008 C00M C01F -179.8(3) . . . . ?
C00A C00U C017 C00W -0.5(5) . . . . ?
C00A C00U C017 C01H -180.0(4) . . . . ?
C00B C00O C00V C012 -2.8(5) . . . . ?
C00B C013 C01A C012 -0.4(7) . . . . ?
C00C C006 C00F N001 177.4(3) . . . . ?
C00C C006 C00F C00S -1.7(5) . . . . ?
C00C C00R C00X C00S -0.2(6) . . . . ?
C00D C007 C00I C00G -1.6(5) . . . . ?
C00D C009 C00H C00G -0.2(5) . . . . ?
C00D C009 C00H B01G 179.5(3) . . . . ?
C00E N002 C00G C00H 179.7(3) . . . . ?
C00E N002 C00G C00I -1.2(5) . . . . ?
C00E N002 C00O C00B 179.5(3) . . . . ?
C00E N002 C00O C00V 0.4(5) . . . . ?
C00E C00L C015 C019 -1.5(5) . . . . ?
C00E C016 C018 C019 0.2(6) . . . . ?
C00F N001 C004 C00J -88.7(4) . . . . ?
C00F N001 C004 C00K 88.5(4) . . . . ?
C00F N001 C009 C00D 174.7(3) . . . . ?
C00F N001 C009 C00H -5.0(5) . . . . ?
C00F C006 C00C C00R -1.3(5) . . . . ?
C00F C00S C00X C00R -2.7(5) . . . . ?
C00F C00S B01G C00B 171.2(3) . . . . ?
C00F C00S B01G C00H -8.6(4) . . . . ?
C00G N002 C00E C00L -84.3(4) . . . . ?
C00G N002 C00E C016 91.4(4) . . . . ?
C00G N002 C00O C00B 4.8(5) . . . . ?
C00G N002 C00O C00V -174.3(3) . . . . ?
C00G C00H B01G C00B 7.2(5) . . . . ?
C00G C00H B01G C00S -172.9(3) . . . . ?
C00H C009 C00D C007 -0.1(5) . . . . ?
C00H C00G C00I C007 1.2(5) . . . . ?
C00I C007 C00D C009 1.0(5) . . . . ?
C00I C00G C00H C009 -0.3(5) . . . . ?
C00I C00G C00H B01G 180.0(3) . . . . ?
C00J C004 C00K C00N 0.2(5) . . . . ?
C00J C004 C00K C01B 178.8(3) . . . . ?
C00K C004 C00J C00Y -0.4(5) . . . . ?
C00K C004 C00J C011 -179.5(3) . . . . ?
C00K C00N C00P C00Y -0.1(5) . . . . ?
C00K C00N C00P C01E 179.4(3) . . . . ?
C00L C00E C016 C018 -2.3(5) . . . . ?
C00L C00E C016 C01I 177.8(4) . . . . ?
C00L C015 C019 C018 -0.4(6) . . . . ?
C00L C015 C019 C01J 179.2(4) . . . . ?
C00M C008 C00A C00U 0.7(5) . . . . ?
C00M C008 C00A C01D -179.3(3) . . . . ?
C00M C00W C017 C00U 0.8(5) . . . . ?
C00M C00W C017 C01H -179.7(4) . . . . ?
C00N C00P C00Y C00J -0.2(5) . . . . ?
C00O N002 C00E C00L 100.6(4) . . . . ?
C00O N002 C00E C016 -83.7(4) . . . . ?
C00O N002 C00G C00H -5.4(5) . . . . ?
C00O N002 C00G C00I 173.6(3) . . . . ?
C00O C00B C013 C01A -2.2(6) . . . . ?
C00O C00B B01G C00H -7.6(5) . . . . ?
C00O C00B B01G C00S 172.5(3) . . . . ?
C00O C00V C012 C01A 0.1(6) . . . . ?
C00Q C005 C014 C010 2.4(5) . . . . ?
C00Q C00T C00Z C010 0.9(6) . . . . ?
C00T C00Z C010 C014 0.0(6) . . . . ?
C00V C012 C01A C013 1.4(7) . . . . ?
C00X C00S B01G C00B -9.5(6) . . . . ?
C00X C00S B01G C00H 170.6(3) . . . . ?
C00Z C010 C014 C005 -1.6(6) . . . . ?
C011 C00J C00Y C00P 179.5(3) . . . . ?
C013 C00B C00O N002 -175.4(3) . . . . ?
C013 C00B C00O C00V 3.7(5) . . . . ?
C013 C00B B01G C00H 169.6(3) . . . . ?
C013 C00B B01G C00S -10.3(6) . . . . ?
C014 C005 C00Q C00T -1.5(5) . . . . ?
C016 C00E C00L C015 2.9(5) . . . . ?
C016 C00E C00L C01C -175.6(3) . . . . ?
C016 C018 C019 C015 1.1(6) . . . . ?
C016 C018 C019 C01J -178.5(4) . . . . ?
C01B C00K C00N C00P -178.5(3) . . . . ?
C01C C00L C015 C019 177.0(4) . . . . ?
C01D C00A C00U C017 179.8(4) . . . . ?
C01E C00P C00Y C00J -179.7(3) . . . . ?
C01F C00M C00W C017 179.0(3) . . . . ?
B01G C00B C00O N002 2.1(5) . . . . ?
B01G C00B C00O C00V -178.8(3) . . . . ?
B01G C00B C013 C01A -179.4(4) . . . . ?
B01G C00S C00X C00R 178.0(3) . . . . ?
C01I C016 C018 C019 -179.8(4) . . . . ?
C2 C3 C4 C5 -140.0(18) . . . . ?
C3 C4 C5 C6 -163.6(18) . . . . ?
C4 C5 C6 C7 -90.9(19) . . . . ?
C1 C8 C9 C10 -160(3) . . . . ?
C8 C9 C10 C11 99(4) . . . . ?
C9 C10 C11 C12 158(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.652
