# 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_cu_251025j_lh_yxh_1
_database_code_depnum_ccdc_archive 'CCDC 2523284'
loop_
_audit_author_name
_audit_author_address
'He Liu'
;Shenzhen Univ
China
;
_audit_update_record             
;
2026-01-16 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H66 B2 N2 O4'
_chemical_formula_sum            'C76 H66 B2 N2 O4'
_chemical_formula_weight         1092.92
_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 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4412(3)
_cell_length_b                   13.8790(3)
_cell_length_c                   22.1353(5)
_cell_angle_alpha                80.5370(10)
_cell_angle_beta                 79.1210(10)
_cell_angle_gamma                75.2690(10)
_cell_volume                     3313.12(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.272
_cell_measurement_theta_min      3.679
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1148 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74145
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.303
_diffrn_reflns_theta_min         3.680
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex-III CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10969
_reflns_number_total             12083
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         12083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+4.2236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C8(H8), C10(H10), C18(H18), C19(H19), C21(H21),
 C26(H26), C28(H28), C42(H42), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52),
  C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C64(H64), C67(H67),
 C68(H68), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C30(H30A,H30B,
 H30C), C31(H31C,H31A,H31B), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_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
O1 O 0.84173(13) 0.42084(10) 0.05393(7) 0.0192(3) Uani 1 1 d . . . . .
O2 O 1.13665(12) 0.53704(10) 0.13467(7) 0.0200(3) Uani 1 1 d . . . . .
O3 O 0.30219(12) 0.66657(10) 0.22448(7) 0.0197(3) Uani 1 1 d . . . . .
O4 O 0.42012(14) 0.57697(12) 0.42719(7) 0.0276(4) Uani 1 1 d . . . . .
N1 N 0.71233(15) 0.66265(12) 0.19801(8) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.68386(15) 0.44191(12) 0.25301(8) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.74297(18) 0.18459(15) 0.16549(10) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.83431(18) 0.21320(15) 0.18692(10) 0.0189(4) Uani 1 1 d . . . . .
H2 H 0.9158 0.1737 0.1815 0.023 Uiso 1 1 calc R U . . .
C3 C 0.80701(18) 0.29970(15) 0.21644(10) 0.0181(4) Uani 1 1 d . . . . .
C4 C 0.68791(18) 0.35964(15) 0.22288(9) 0.0174(4) Uani 1 1 d . . . . .
C5 C 0.59357(18) 0.33204(15) 0.20306(10) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.5121 0.3715 0.2086 0.023 Uiso 1 1 calc R U . . .
C6 C 0.62301(19) 0.24534(15) 0.17513(10) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.5595 0.2255 0.1617 0.026 Uiso 1 1 calc R U . . .
C7 C 0.87924(18) 0.34558(15) 0.24522(9) 0.0180(4) Uani 1 1 d . . . . .
C8 C 1.00173(18) 0.31827(15) 0.25385(10) 0.0188(4) Uani 1 1 d . . . . .
H8 H 1.0536 0.2587 0.2395 0.023 Uiso 1 1 calc R U . . .
C9 C 1.04777(18) 0.37803(15) 0.28342(10) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.96959(18) 0.46830(15) 0.30110(10) 0.0189(4) Uani 1 1 d . . . . .
H10 H 1.0016 0.5099 0.3206 0.023 Uiso 1 1 calc R U . . .
C11 C 0.84792(18) 0.50017(15) 0.29169(9) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.80176(18) 0.43332(15) 0.26634(9) 0.0168(4) Uani 1 1 d . . . . .
C13 C 0.77415(18) 0.60090(15) 0.30480(10) 0.0194(4) Uani 1 1 d . . . . .
C14 C 0.71089(18) 0.66919(15) 0.26070(10) 0.0183(4) Uani 1 1 d . . . . .
C15 C 0.62077(19) 0.75356(15) 0.27878(10) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.56070(18) 0.79817(15) 0.22531(10) 0.0192(4) Uani 1 1 d . . . . .
C17 C 0.61962(18) 0.74122(15) 0.17683(10) 0.0193(4) Uani 1 1 d . . . . .
C18 C 0.5838(2) 0.76524(16) 0.11875(10) 0.0246(5) Uani 1 1 d . . . . .
H18 H 0.6254 0.7277 0.0856 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4852(2) 0.84590(17) 0.11051(11) 0.0263(5) Uani 1 1 d . . . . .
H19 H 0.4600 0.8631 0.0709 0.032 Uiso 1 1 calc R U . . .
C20 C 0.42108(19) 0.90325(15) 0.15833(10) 0.0217(4) Uani 1 1 d . . . . .
C21 C 0.46111(19) 0.87883(15) 0.21566(10) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.4206 0.9172 0.2485 0.025 Uiso 1 1 calc R U . . .
C22 C 0.31263(19) 0.99268(16) 0.14665(11) 0.0241(5) Uani 1 1 d . . . . .
C23 C 0.2169(2) 1.00557(18) 0.20464(12) 0.0312(5) Uani 1 1 d . . . . .
H23A H 0.1872 0.9439 0.2177 0.047 Uiso 1 1 calc R U . . .
H23B H 0.1483 1.0618 0.1956 0.047 Uiso 1 1 calc R U . . .
H23C H 0.2536 1.0193 0.2380 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2495(2) 0.9792(2) 0.09463(13) 0.0373(6) Uani 1 1 d . . . . .
H24A H 0.3069 0.9778 0.0557 0.056 Uiso 1 1 calc R U . . .
H24B H 0.1783 1.0351 0.0902 0.056 Uiso 1 1 calc R U . . .
H24C H 0.2229 0.9158 0.1047 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3612(2) 1.08859(18) 0.12797(14) 0.0380(6) Uani 1 1 d . . . . .
H25A H 0.4012 1.0986 0.1611 0.057 Uiso 1 1 calc R U . . .
H25B H 0.2930 1.1463 0.1211 0.057 Uiso 1 1 calc R U . . .
H25C H 0.4203 1.0821 0.0897 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6007(2) 0.77693(16) 0.33943(11) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.5394 0.8339 0.3513 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6710(2) 0.71651(17) 0.38244(11) 0.0252(5) Uani 1 1 d . . . . .
C28 C 0.75482(19) 0.62946(16) 0.36411(10) 0.0225(4) Uani 1 1 d . . . . .
H28 H 0.8012 0.5875 0.3939 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6577(2) 0.74076(18) 0.44909(11) 0.0292(5) Uani 1 1 d . . . . .
C30 C 0.6486(2) 0.6468(2) 0.49604(12) 0.0361(6) Uani 1 1 d . . . . .
H30A H 0.5802 0.6206 0.4901 0.054 Uiso 1 1 calc R U . . .
H30B H 0.6349 0.6646 0.5383 0.054 Uiso 1 1 calc R U . . .
H30C H 0.7248 0.5954 0.4896 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5438(3) 0.8228(2) 0.46526(13) 0.0435(7) Uani 1 1 d . . . . .
H31C H 0.4711 0.8015 0.4603 0.065 Uiso 1 1 calc R U . . .
H31A H 0.5496 0.8848 0.4376 0.065 Uiso 1 1 calc R U . . .
H31B H 0.5374 0.8348 0.5083 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7707(3) 0.7756(2) 0.45602(12) 0.0390(6) Uani 1 1 d . . . . .
H32A H 0.8438 0.7215 0.4484 0.058 Uiso 1 1 calc R U . . .
H32B H 0.7620 0.7928 0.4981 0.058 Uiso 1 1 calc R U . . .
H32C H 0.7786 0.8348 0.4259 0.058 Uiso 1 1 calc R U . . .
C33 C 1.17967(18) 0.34632(15) 0.29783(10) 0.0203(4) Uani 1 1 d . . . . .
C34 C 1.2631(2) 0.27467(19) 0.25340(13) 0.0322(5) Uani 1 1 d . . . . .
H34A H 1.2358 0.2118 0.2597 0.048 Uiso 1 1 calc R U . . .
H34B H 1.3474 0.2606 0.2616 0.048 Uiso 1 1 calc R U . . .
H34C H 1.2593 0.3058 0.2105 0.048 Uiso 1 1 calc R U . . .
C35 C 1.2358(2) 0.43731(18) 0.29162(14) 0.0338(6) Uani 1 1 d . . . . .
H35A H 1.2335 0.4734 0.2497 0.051 Uiso 1 1 calc R U . . .
H35B H 1.3208 0.4146 0.2991 0.051 Uiso 1 1 calc R U . . .
H35C H 1.1889 0.4822 0.3221 0.051 Uiso 1 1 calc R U . . .
C36 C 1.1777(2) 0.2937(2) 0.36364(12) 0.0368(6) Uani 1 1 d . . . . .
H36A H 1.1228 0.3382 0.3923 0.055 Uiso 1 1 calc R U . . .
H36B H 1.2605 0.2766 0.3743 0.055 Uiso 1 1 calc R U . . .
H36C H 1.1486 0.2322 0.3668 0.055 Uiso 1 1 calc R U . . .
C37 C 0.76700(19) 0.08789(16) 0.13563(11) 0.0231(5) Uani 1 1 d . . . . .
C38 C 0.7063(2) 0.10632(17) 0.07718(11) 0.0277(5) Uani 1 1 d . . . . .
H38A H 0.7411 0.1550 0.0465 0.042 Uiso 1 1 calc R U . . .
H38B H 0.6181 0.1327 0.0880 0.042 Uiso 1 1 calc R U . . .
H38C H 0.7211 0.0430 0.0598 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7131(2) 0.00995(17) 0.18287(12) 0.0298(5) Uani 1 1 d . . . . .
H39A H 0.7296 -0.0530 0.1649 0.045 Uiso 1 1 calc R U . . .
H39B H 0.6246 0.0353 0.1933 0.045 Uiso 1 1 calc R U . . .
H39C H 0.7509 -0.0020 0.2205 0.045 Uiso 1 1 calc R U . . .
C40 C 0.9050(2) 0.04603(16) 0.11735(12) 0.0269(5) Uani 1 1 d . . . . .
H40A H 0.9439 0.0267 0.1547 0.040 Uiso 1 1 calc R U . . .
H40B H 0.9408 0.0976 0.0900 0.040 Uiso 1 1 calc R U . . .
H40C H 0.9181 -0.0129 0.0957 0.040 Uiso 1 1 calc R U . . .
C41 C 0.57299(18) 0.50496(15) 0.27827(10) 0.0175(4) Uani 1 1 d . . . . .
C42 C 0.49023(18) 0.55796(15) 0.23869(9) 0.0172(4) Uani 1 1 d . . . . .
H42 H 0.5076 0.5531 0.1954 0.021 Uiso 1 1 calc R U . . .
C43 C 0.38210(18) 0.61771(14) 0.26468(10) 0.0172(4) Uani 1 1 d . . . . .
C44 C 0.35351(18) 0.62894(15) 0.32772(10) 0.0192(4) Uani 1 1 d . . . . .
C45 C 0.44062(19) 0.57358(16) 0.36459(10) 0.0211(4) Uani 1 1 d . . . . .
C46 C 0.54882(19) 0.51135(16) 0.34128(10) 0.0212(4) Uani 1 1 d . . . . .
H46 H 0.6051 0.4739 0.3678 0.025 Uiso 1 1 calc R U . . .
C47 C 0.14563(19) 0.73851(16) 0.30729(11) 0.0243(5) Uani 1 1 d . . . . .
C48 C 0.18660(18) 0.72046(15) 0.24574(10) 0.0203(4) Uani 1 1 d . . . . .
C49 C 0.11333(19) 0.75427(15) 0.19938(11) 0.0234(5) Uani 1 1 d . . . . .
H49 H 0.1448 0.7414 0.1579 0.028 Uiso 1 1 calc R U . . .
C50 C -0.0056(2) 0.80664(16) 0.21479(12) 0.0284(5) Uani 1 1 d . . . . .
H50 H -0.0566 0.8298 0.1837 0.034 Uiso 1 1 calc R U . . .
C51 C -0.0513(2) 0.8258(2) 0.27519(13) 0.0379(6) Uani 1 1 d . . . . .
H51 H -0.1336 0.8612 0.2856 0.045 Uiso 1 1 calc R U . . .
C52 C 0.0231(2) 0.7933(2) 0.31993(13) 0.0366(6) Uani 1 1 d . . . . .
H52 H -0.0090 0.8082 0.3610 0.044 Uiso 1 1 calc R U . . .
C53 C 0.2200(2) 0.69521(18) 0.42565(11) 0.0288(5) Uani 1 1 d . . . . .
C54 C 0.3142(2) 0.63488(18) 0.45619(11) 0.0274(5) Uani 1 1 d . . . . .
C55 C 0.3110(2) 0.6264(2) 0.52013(12) 0.0373(6) Uani 1 1 d . . . . .
H55 H 0.3769 0.5838 0.5390 0.045 Uiso 1 1 calc R U . . .
C56 C 0.2111(3) 0.6806(2) 0.55587(12) 0.0444(7) Uani 1 1 d . . . . .
H56 H 0.2071 0.6745 0.5995 0.053 Uiso 1 1 calc R U . . .
C57 C 0.1166(3) 0.7439(3) 0.52727(14) 0.0501(8) Uani 1 1 d . . . . .
H57 H 0.0487 0.7828 0.5512 0.060 Uiso 1 1 calc R U . . .
C58 C 0.1218(2) 0.7501(2) 0.46407(13) 0.0424(7) Uani 1 1 d . . . . .
H58 H 0.0560 0.7935 0.4455 0.051 Uiso 1 1 calc R U . . .
C59 C 0.80691(18) 0.60182(14) 0.15983(10) 0.0179(4) Uani 1 1 d . . . . .
C60 C 0.92763(19) 0.59933(15) 0.16369(10) 0.0191(4) Uani 1 1 d . . . . .
H60 H 0.9462 0.6410 0.1888 0.023 Uiso 1 1 calc R U . . .
C61 C 1.01923(18) 0.53531(15) 0.13028(10) 0.0178(4) Uani 1 1 d . . . . .
C62 C 0.99659(18) 0.47099(15) 0.09337(9) 0.0174(4) Uani 1 1 d . . . . .
C63 C 0.87357(19) 0.47917(14) 0.08952(9) 0.0172(4) Uani 1 1 d . . . . .
C64 C 0.77827(18) 0.54408(15) 0.12106(9) 0.0181(4) Uani 1 1 d . . . . .
H64 H 0.6959 0.5493 0.1165 0.022 Uiso 1 1 calc R U . . .
C65 C 0.92813(19) 0.34630(15) 0.02529(9) 0.0185(4) Uani 1 1 d . . . . .
C66 C 1.05374(19) 0.32505(15) 0.02833(9) 0.0192(4) Uani 1 1 d . . . . .
C67 C 1.1263(2) 0.24341(16) -0.00200(10) 0.0234(5) Uani 1 1 d . . . . .
H67 H 1.2116 0.2249 -0.0002 0.028 Uiso 1 1 calc R U . . .
C68 C 1.0784(2) 0.18954(17) -0.03407(11) 0.0271(5) Uani 1 1 d . . . . .
H68 H 1.1304 0.1352 -0.0542 0.033 Uiso 1 1 calc R U . . .
C69 C 0.9536(2) 0.21491(17) -0.03694(10) 0.0258(5) Uani 1 1 d . . . . .
H69 H 0.9203 0.1781 -0.0593 0.031 Uiso 1 1 calc R U . . .
C70 C 0.8782(2) 0.29331(16) -0.00747(10) 0.0224(4) Uani 1 1 d . . . . .
H70 H 0.7930 0.3110 -0.0095 0.027 Uiso 1 1 calc R U . . .
C71 C 1.22853(19) 0.40293(15) 0.06844(9) 0.0185(4) Uani 1 1 d . . . . .
C72 C 1.23611(18) 0.47785(15) 0.10221(9) 0.0189(4) Uani 1 1 d . . . . .
C73 C 1.34680(19) 0.49944(16) 0.10628(10) 0.0226(4) Uani 1 1 d . . . . .
H73 H 1.3480 0.5513 0.1292 0.027 Uiso 1 1 calc R U . . .
C74 C 1.45403(19) 0.44505(17) 0.07691(10) 0.0244(5) Uani 1 1 d . . . . .
H74 H 1.5298 0.4597 0.0791 0.029 Uiso 1 1 calc R U . . .
C75 C 1.4517(2) 0.36812(18) 0.04377(10) 0.0262(5) Uani 1 1 d . . . . .
H75 H 1.5258 0.3298 0.0239 0.031 Uiso 1 1 calc R U . . .
C76 C 1.3413(2) 0.34841(17) 0.04022(10) 0.0231(4) Uani 1 1 d . . . . .
H76 H 1.3412 0.2957 0.0177 0.028 Uiso 1 1 calc R U . . .
B1 B 1.0987(2) 0.39447(17) 0.06239(11) 0.0186(5) Uani 1 1 d . . . . .
B2 B 0.2338(2) 0.69283(18) 0.35501(12) 0.0231(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C63 1.370(2) . ?
O1 C65 1.381(2) . ?
O2 C61 1.372(2) . ?
O2 C72 1.377(2) . ?
O3 C43 1.371(2) . ?
O3 C48 1.381(2) . ?
O4 C45 1.368(3) . ?
O4 C54 1.381(3) . ?
N1 C14 1.402(3) . ?
N1 C17 1.402(3) . ?
N1 C59 1.422(3) . ?
N2 C4 1.401(3) . ?
N2 C12 1.406(3) . ?
N2 C41 1.420(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.414(3) . ?
C1 C37 1.533(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(3) . ?
C3 C4 1.399(3) . ?
C3 C7 1.447(3) . ?
C4 C5 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 C12 1.403(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C10 1.408(3) . ?
C9 C33 1.540(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 C12 1.410(3) . ?
C11 C13 1.481(3) . ?
C13 C14 1.410(3) . ?
C13 C28 1.395(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.451(3) . ?
C15 C26 1.396(3) . ?
C16 C17 1.402(3) . ?
C16 C21 1.401(3) . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.407(3) . ?
C20 C21 1.391(3) . ?
C20 C22 1.543(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.525(3) . ?
C22 C24 1.529(3) . ?
C22 C25 1.536(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 C28 1.403(3) . ?
C27 C29 1.538(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.541(4) . ?
C29 C31 1.525(3) . ?
C29 C32 1.532(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.533(3) . ?
C33 C35 1.532(3) . ?
C33 C36 1.517(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.537(3) . ?
C37 C39 1.539(3) . ?
C37 C40 1.537(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.397(3) . ?
C41 C46 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.400(3) . ?
C44 B2 1.508(3) . ?
C45 C46 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(3) . ?
C47 C52 1.415(3) . ?
C47 B2 1.546(3) . ?
C48 C49 1.394(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(3) . ?
C53 C58 1.408(3) . ?
C53 B2 1.547(3) . ?
C54 C55 1.395(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.391(3) . ?
C59 C64 1.397(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(3) . ?
C61 C62 1.403(3) . ?
C62 C63 1.401(3) . ?
C62 B1 1.506(3) . ?
C63 C64 1.381(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.404(3) . ?
C65 C70 1.392(3) . ?
C66 C67 1.409(3) . ?
C66 B1 1.549(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.405(3) . ?
C71 C76 1.408(3) . ?
C71 B1 1.552(3) . ?
C72 C73 1.395(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.374(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.399(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.378(3) . ?
C76 H76 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C63 O1 C65 121.34(16) . . ?
C61 O2 C72 121.56(16) . . ?
C43 O3 C48 121.15(16) . . ?
C45 O4 C54 121.67(17) . . ?
C14 N1 C59 125.50(17) . . ?
C17 N1 C14 107.71(16) . . ?
C17 N1 C59 125.48(17) . . ?
C4 N2 C12 107.75(16) . . ?
C4 N2 C41 123.18(16) . . ?
C12 N2 C41 127.25(17) . . ?
C2 C1 C6 117.68(19) . . ?
C2 C1 C37 122.37(18) . . ?
C6 C1 C37 119.86(18) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.42(18) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 119.93(18) . . ?
C2 C3 C7 133.10(18) . . ?
C4 C3 C7 106.97(17) . . ?
C3 C4 N2 109.30(17) . . ?
C5 C4 N2 129.56(18) . . ?
C5 C4 C3 121.09(19) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.52(18) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 H6 118.4 . . ?
C5 C6 C1 123.29(19) . . ?
C5 C6 H6 118.4 . . ?
C8 C7 C3 132.45(19) . . ?
C8 C7 C12 120.48(18) . . ?
C12 C7 C3 107.07(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.08(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 118.10(18) . . ?
C8 C9 C33 121.39(18) . . ?
C10 C9 C33 120.50(18) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 C9 123.79(19) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 116.28(18) . . ?
C10 C11 C13 121.34(18) . . ?
C12 C11 C13 122.31(18) . . ?
N2 C12 C11 130.06(18) . . ?
C7 C12 N2 108.89(17) . . ?
C7 C12 C11 120.87(18) . . ?
C14 C13 C11 122.73(18) . . ?
C28 C13 C11 120.80(19) . . ?
C28 C13 C14 116.23(19) . . ?
N1 C14 C13 129.66(18) . . ?
N1 C14 C15 109.29(18) . . ?
C15 C14 C13 120.65(19) . . ?
C14 C15 C16 106.63(18) . . ?
C26 C15 C14 120.66(19) . . ?
C26 C15 C16 132.65(19) . . ?
C17 C16 C15 107.00(18) . . ?
C21 C16 C15 133.4(2) . . ?
C21 C16 C17 119.57(19) . . ?
N1 C17 C16 109.31(18) . . ?
C18 C17 N1 129.46(19) . . ?
C18 C17 C16 121.23(19) . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.8(2) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.9(2) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C22 120.8(2) . . ?
C21 C20 C19 117.91(19) . . ?
C21 C20 C22 121.22(19) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C20 111.30(18) . . ?
C23 C22 C24 107.78(19) . . ?
C23 C22 C25 108.9(2) . . ?
C24 C22 C20 111.65(19) . . ?
C24 C22 C25 108.6(2) . . ?
C25 C22 C20 108.55(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26 120.1 . . ?
C27 C26 C15 119.76(19) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 118.2(2) . . ?
C26 C27 C29 122.4(2) . . ?
C28 C27 C29 119.4(2) . . ?
C13 C28 C27 123.9(2) . . ?
C13 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C27 C29 C30 110.60(19) . . ?
C31 C29 C27 111.9(2) . . ?
C31 C29 C30 107.8(2) . . ?
C31 C29 C32 109.0(2) . . ?
C32 C29 C27 109.0(2) . . ?
C32 C29 C30 108.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31C C31 H31A 109.5 . . ?
H31C C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C9 111.66(17) . . ?
C35 C33 C9 111.31(17) . . ?
C35 C33 C34 107.08(19) . . ?
C36 C33 C9 108.59(18) . . ?
C36 C33 C34 108.87(19) . . ?
C36 C33 C35 109.3(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 C37 C38 111.24(17) . . ?
C1 C37 C39 108.38(19) . . ?
C1 C37 C40 110.79(17) . . ?
C38 C37 C39 108.83(18) . . ?
C38 C37 C40 108.30(19) . . ?
C40 C37 C39 109.26(18) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N2 118.88(18) . . ?
C46 C41 N2 119.40(18) . . ?
C46 C41 C42 121.71(18) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.67(19) . . ?
C43 C42 H42 121.2 . . ?
O3 C43 C42 115.82(18) . . ?
O3 C43 C44 120.85(18) . . ?
C42 C43 C44 123.33(18) . . ?
C43 C44 C45 115.86(19) . . ?
C43 C44 B2 122.18(19) . . ?
C45 C44 B2 121.9(2) . . ?
O4 C45 C44 120.59(19) . . ?
O4 C45 C46 116.20(19) . . ?
C46 C45 C44 123.2(2) . . ?
C41 C46 H46 120.9 . . ?
C45 C46 C41 118.22(19) . . ?
C45 C46 H46 120.9 . . ?
C48 C47 C52 115.3(2) . . ?
C48 C47 B2 118.03(19) . . ?
C52 C47 B2 126.5(2) . . ?
O3 C48 C47 124.06(19) . . ?
O3 C48 C49 112.98(19) . . ?
C49 C48 C47 122.96(19) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.9(2) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(2) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(2) . . ?
C52 C51 H51 120.2 . . ?
C47 C52 H52 118.7 . . ?
C51 C52 C47 122.6(2) . . ?
C51 C52 H52 118.7 . . ?
C54 C53 C58 114.9(2) . . ?
C54 C53 B2 117.3(2) . . ?
C58 C53 B2 127.8(2) . . ?
O4 C54 C53 124.4(2) . . ?
O4 C54 C55 112.4(2) . . ?
C55 C54 C53 123.2(2) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(2) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 H58 118.4 . . ?
C57 C58 C53 123.1(3) . . ?
C57 C58 H58 118.4 . . ?
C60 C59 N1 118.22(18) . . ?
C60 C59 C64 121.38(18) . . ?
C64 C59 N1 120.37(18) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.44(19) . . ?
C61 C60 H60 120.8 . . ?
O2 C61 C60 116.23(18) . . ?
O2 C61 C62 120.77(18) . . ?
C60 C61 C62 123.00(19) . . ?
C61 C62 B1 121.59(18) . . ?
C63 C62 C61 116.05(18) . . ?
C63 C62 B1 122.29(18) . . ?
O1 C63 C62 120.67(18) . . ?
O1 C63 C64 116.24(17) . . ?
C64 C63 C62 123.09(18) . . ?
C59 C64 H64 121.1 . . ?
C63 C64 C59 117.88(18) . . ?
C63 C64 H64 121.1 . . ?
O1 C65 C66 124.21(18) . . ?
O1 C65 C70 113.09(18) . . ?
C70 C65 C66 122.69(19) . . ?
C65 C66 C67 115.58(19) . . ?
C65 C66 B1 117.51(18) . . ?
C67 C66 B1 126.87(19) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 C66 122.5(2) . . ?
C68 C67 H67 118.7 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.8(2) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(2) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 H70 120.4 . . ?
C69 C70 C65 119.3(2) . . ?
C69 C70 H70 120.4 . . ?
C72 C71 C76 115.31(19) . . ?
C72 C71 B1 117.18(18) . . ?
C76 C71 B1 127.35(19) . . ?
O2 C72 C71 124.11(18) . . ?
O2 C72 C73 113.06(18) . . ?
C73 C72 C71 122.83(19) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.4(2) . . ?
C74 C73 H73 120.3 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(2) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.5(2) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 H76 118.6 . . ?
C75 C76 C71 122.9(2) . . ?
C75 C76 H76 118.6 . . ?
C62 B1 C66 113.57(18) . . ?
C62 B1 C71 114.07(18) . . ?
C66 B1 C71 132.32(19) . . ?
C44 B2 C47 113.4(2) . . ?
C44 B2 C53 114.1(2) . . ?
C47 B2 C53 132.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C63 C64 C59 177.43(17) . . . . ?
O1 C65 C66 C67 177.56(18) . . . . ?
O1 C65 C66 B1 -4.2(3) . . . . ?
O1 C65 C70 C69 -178.23(19) . . . . ?
O2 C61 C62 C63 -176.65(17) . . . . ?
O2 C61 C62 B1 6.2(3) . . . . ?
O2 C72 C73 C74 178.99(19) . . . . ?
O3 C43 C44 C45 178.50(17) . . . . ?
O3 C43 C44 B2 1.3(3) . . . . ?
O3 C48 C49 C50 178.15(18) . . . . ?
O4 C45 C46 C41 179.51(18) . . . . ?
O4 C54 C55 C56 179.4(2) . . . . ?
N1 C14 C15 C16 2.6(2) . . . . ?
N1 C14 C15 C26 179.95(19) . . . . ?
N1 C17 C18 C19 177.8(2) . . . . ?
N1 C59 C60 C61 175.41(18) . . . . ?
N1 C59 C64 C63 -173.89(18) . . . . ?
N2 C4 C5 C6 -179.0(2) . . . . ?
N2 C41 C42 C43 179.08(17) . . . . ?
N2 C41 C46 C45 179.69(18) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C3 C7 177.2(2) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
C2 C1 C37 C38 -135.8(2) . . . . ?
C2 C1 C37 C39 104.6(2) . . . . ?
C2 C1 C37 C40 -15.3(3) . . . . ?
C2 C3 C4 N2 -179.25(18) . . . . ?
C2 C3 C4 C5 3.3(3) . . . . ?
C2 C3 C7 C8 -0.7(4) . . . . ?
C2 C3 C7 C12 179.1(2) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C3 C7 C8 C9 179.7(2) . . . . ?
C3 C7 C12 N2 1.4(2) . . . . ?
C3 C7 C12 C11 -174.17(18) . . . . ?
C4 N2 C12 C7 -0.6(2) . . . . ?
C4 N2 C12 C11 174.5(2) . . . . ?
C4 N2 C41 C42 -60.9(3) . . . . ?
C4 N2 C41 C46 118.2(2) . . . . ?
C4 C3 C7 C8 178.5(2) . . . . ?
C4 C3 C7 C12 -1.7(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C1 C37 C38 47.7(3) . . . . ?
C6 C1 C37 C39 -71.9(2) . . . . ?
C6 C1 C37 C40 168.2(2) . . . . ?
C7 C3 C4 N2 1.4(2) . . . . ?
C7 C3 C4 C5 -176.05(18) . . . . ?
C7 C8 C9 C10 -3.3(3) . . . . ?
C7 C8 C9 C33 175.58(19) . . . . ?
C8 C7 C12 N2 -178.79(18) . . . . ?
C8 C7 C12 C11 5.6(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C8 C9 C33 C34 25.1(3) . . . . ?
C8 C9 C33 C35 144.8(2) . . . . ?
C8 C9 C33 C36 -94.9(2) . . . . ?
C9 C10 C11 C12 4.0(3) . . . . ?
C9 C10 C11 C13 -173.1(2) . . . . ?
C10 C9 C33 C34 -156.0(2) . . . . ?
C10 C9 C33 C35 -36.4(3) . . . . ?
C10 C9 C33 C36 83.9(2) . . . . ?
C10 C11 C12 N2 178.1(2) . . . . ?
C10 C11 C12 C7 -7.3(3) . . . . ?
C10 C11 C13 C14 126.6(2) . . . . ?
C10 C11 C13 C28 -59.3(3) . . . . ?
C11 C13 C14 N1 -6.5(3) . . . . ?
C11 C13 C14 C15 165.50(19) . . . . ?
C11 C13 C28 C27 -169.5(2) . . . . ?
C12 N2 C4 C3 -0.6(2) . . . . ?
C12 N2 C4 C5 176.6(2) . . . . ?
C12 N2 C41 C42 136.3(2) . . . . ?
C12 N2 C41 C46 -44.5(3) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C12 C11 C13 C14 -50.2(3) . . . . ?
C12 C11 C13 C28 123.8(2) . . . . ?
C13 C11 C12 N2 -4.9(3) . . . . ?
C13 C11 C12 C7 169.65(19) . . . . ?
C13 C14 C15 C16 -170.93(18) . . . . ?
C13 C14 C15 C26 6.5(3) . . . . ?
C14 N1 C17 C16 0.8(2) . . . . ?
C14 N1 C17 C18 -178.8(2) . . . . ?
C14 N1 C59 C60 -43.5(3) . . . . ?
C14 N1 C59 C64 134.6(2) . . . . ?
C14 C13 C28 C27 4.9(3) . . . . ?
C14 C15 C16 C17 -2.0(2) . . . . ?
C14 C15 C16 C21 175.9(2) . . . . ?
C14 C15 C26 C27 0.3(3) . . . . ?
C15 C16 C17 N1 0.8(2) . . . . ?
C15 C16 C17 C18 -179.56(19) . . . . ?
C15 C16 C21 C20 -178.2(2) . . . . ?
C15 C26 C27 C28 -4.2(3) . . . . ?
C15 C26 C27 C29 177.1(2) . . . . ?
C16 C15 C26 C27 176.9(2) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C17 N1 C14 C13 170.6(2) . . . . ?
C17 N1 C14 C15 -2.1(2) . . . . ?
C17 N1 C59 C60 121.8(2) . . . . ?
C17 N1 C59 C64 -60.1(3) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 1.7(3) . . . . ?
C18 C19 C20 C22 179.6(2) . . . . ?
C19 C20 C21 C16 -1.3(3) . . . . ?
C19 C20 C22 C23 147.9(2) . . . . ?
C19 C20 C22 C24 27.4(3) . . . . ?
C19 C20 C22 C25 -92.3(3) . . . . ?
C21 C16 C17 N1 -177.48(18) . . . . ?
C21 C16 C17 C18 2.2(3) . . . . ?
C21 C20 C22 C23 -34.3(3) . . . . ?
C21 C20 C22 C24 -154.8(2) . . . . ?
C21 C20 C22 C25 85.5(3) . . . . ?
C22 C20 C21 C16 -179.19(19) . . . . ?
C26 C15 C16 C17 -179.0(2) . . . . ?
C26 C15 C16 C21 -1.1(4) . . . . ?
C26 C27 C28 C13 1.5(3) . . . . ?
C26 C27 C29 C30 132.3(2) . . . . ?
C26 C27 C29 C31 12.0(3) . . . . ?
C26 C27 C29 C32 -108.5(3) . . . . ?
C28 C13 C14 N1 179.2(2) . . . . ?
C28 C13 C14 C15 -8.8(3) . . . . ?
C28 C27 C29 C30 -46.3(3) . . . . ?
C28 C27 C29 C31 -166.6(2) . . . . ?
C28 C27 C29 C32 72.8(3) . . . . ?
C29 C27 C28 C13 -179.7(2) . . . . ?
C33 C9 C10 C11 -177.6(2) . . . . ?
C37 C1 C2 C3 -177.05(19) . . . . ?
C37 C1 C6 C5 178.4(2) . . . . ?
C41 N2 C4 C3 -166.20(18) . . . . ?
C41 N2 C4 C5 11.0(3) . . . . ?
C41 N2 C12 C7 164.31(19) . . . . ?
C41 N2 C12 C11 -20.6(3) . . . . ?
C41 C42 C43 O3 -178.52(17) . . . . ?
C41 C42 C43 C44 1.4(3) . . . . ?
C42 C41 C46 C45 -1.2(3) . . . . ?
C42 C43 C44 C45 -1.4(3) . . . . ?
C42 C43 C44 B2 -178.65(19) . . . . ?
C43 O3 C48 C47 6.7(3) . . . . ?
C43 O3 C48 C49 -172.45(17) . . . . ?
C43 C44 C45 O4 -178.16(18) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C43 C44 B2 C47 3.1(3) . . . . ?
C43 C44 B2 C53 179.93(19) . . . . ?
C44 C45 C46 C41 1.2(3) . . . . ?
C45 O4 C54 C53 -0.7(3) . . . . ?
C45 O4 C54 C55 179.2(2) . . . . ?
C45 C44 B2 C47 -173.93(19) . . . . ?
C45 C44 B2 C53 2.9(3) . . . . ?
C46 C41 C42 C43 0.0(3) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 O3 C43 C42 173.64(17) . . . . ?
C48 O3 C43 C44 -6.3(3) . . . . ?
C48 C47 C52 C51 0.7(4) . . . . ?
C48 C47 B2 C44 -2.8(3) . . . . ?
C48 C47 B2 C53 -178.9(2) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C49 C50 C51 C52 0.8(4) . . . . ?
C50 C51 C52 C47 -1.3(4) . . . . ?
C52 C47 C48 O3 -178.5(2) . . . . ?
C52 C47 C48 C49 0.5(3) . . . . ?
C52 C47 B2 C44 173.5(2) . . . . ?
C52 C47 B2 C53 -2.6(4) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
C54 O4 C45 C44 -0.3(3) . . . . ?
C54 O4 C45 C46 -178.7(2) . . . . ?
C54 C53 C58 C57 -1.3(4) . . . . ?
C54 C53 B2 C44 -3.7(3) . . . . ?
C54 C53 B2 C47 172.3(2) . . . . ?
C54 C55 C56 C57 -1.2(5) . . . . ?
C55 C56 C57 C58 1.7(5) . . . . ?
C56 C57 C58 C53 -0.4(5) . . . . ?
C58 C53 C54 O4 -178.3(2) . . . . ?
C58 C53 C54 C55 1.8(4) . . . . ?
C58 C53 B2 C44 177.6(2) . . . . ?
C58 C53 B2 C47 -6.4(4) . . . . ?
C59 N1 C14 C13 -22.0(3) . . . . ?
C59 N1 C14 C15 165.33(18) . . . . ?
C59 N1 C17 C16 -166.64(18) . . . . ?
C59 N1 C17 C18 13.7(3) . . . . ?
C59 C60 C61 O2 178.76(18) . . . . ?
C59 C60 C61 C62 -1.2(3) . . . . ?
C60 C59 C64 C63 4.1(3) . . . . ?
C60 C61 C62 C63 3.3(3) . . . . ?
C60 C61 C62 B1 -173.83(19) . . . . ?
C61 O2 C72 C71 -8.1(3) . . . . ?
C61 O2 C72 C73 172.14(18) . . . . ?
C61 C62 C63 O1 179.00(17) . . . . ?
C61 C62 C63 C64 -1.7(3) . . . . ?
C61 C62 B1 C66 175.16(18) . . . . ?
C61 C62 B1 C71 -7.1(3) . . . . ?
C62 C63 C64 C59 -1.9(3) . . . . ?
C63 O1 C65 C66 -1.6(3) . . . . ?
C63 O1 C65 C70 178.40(17) . . . . ?
C63 C62 B1 C66 -1.8(3) . . . . ?
C63 C62 B1 C71 175.89(18) . . . . ?
C64 C59 C60 C61 -2.7(3) . . . . ?
C65 O1 C63 C62 5.8(3) . . . . ?
C65 O1 C63 C64 -173.48(17) . . . . ?
C65 C66 C67 C68 1.8(3) . . . . ?
C65 C66 B1 C62 5.6(3) . . . . ?
C65 C66 B1 C71 -171.6(2) . . . . ?
C66 C65 C70 C69 1.8(3) . . . . ?
C66 C67 C68 C69 -0.4(3) . . . . ?
C67 C66 B1 C62 -176.4(2) . . . . ?
C67 C66 B1 C71 6.4(4) . . . . ?
C67 C68 C69 C70 -0.4(3) . . . . ?
C68 C69 C70 C65 -0.3(3) . . . . ?
C70 C65 C66 C67 -2.5(3) . . . . ?
C70 C65 C66 B1 175.72(19) . . . . ?
C71 C72 C73 C74 -0.8(3) . . . . ?
C72 O2 C61 C60 -178.53(18) . . . . ?
C72 O2 C61 C62 1.5(3) . . . . ?
C72 C71 C76 C75 -1.6(3) . . . . ?
C72 C71 B1 C62 1.1(3) . . . . ?
C72 C71 B1 C66 178.3(2) . . . . ?
C72 C73 C74 C75 -0.6(3) . . . . ?
C73 C74 C75 C76 0.8(3) . . . . ?
C74 C75 C76 C71 0.3(3) . . . . ?
C76 C71 C72 O2 -177.92(18) . . . . ?
C76 C71 C72 C73 1.9(3) . . . . ?
C76 C71 B1 C62 -174.1(2) . . . . ?
C76 C71 B1 C66 3.1(4) . . . . ?
B1 C62 C63 O1 -3.9(3) . . . . ?
B1 C62 C63 C64 175.41(19) . . . . ?
B1 C66 C67 C68 -176.2(2) . . . . ?
B1 C71 C72 O2 6.3(3) . . . . ?
B1 C71 C72 C73 -173.89(19) . . . . ?
B1 C71 C76 C75 173.6(2) . . . . ?
B2 C44 C45 O4 -0.9(3) . . . . ?
B2 C44 C45 C46 177.3(2) . . . . ?
B2 C47 C48 O3 -1.8(3) . . . . ?
B2 C47 C48 C49 177.2(2) . . . . ?
B2 C47 C52 C51 -175.7(2) . . . . ?
B2 C53 C54 O4 2.8(3) . . . . ?
B2 C53 C54 C55 -177.0(2) . . . . ?
B2 C53 C58 C57 177.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.406 0.000 0.500 605.3 108.1 ?
2 0.000 0.500 0.500 97.5 3.7 ?
3 0.325 0.742 0.064 18.4 0.0 ?
4 0.500 0.000 0.000 21.0 0.0 ?
5 0.675 0.258 0.936 18.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
