# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2341747'
loop_
_audit_author_name
_audit_author_address
'zhangli cheng'
;Ningbo University
China
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 B N3 O2'
_chemical_formula_sum            'C54 H48 B N3 O2'
_chemical_formula_weight         781.76
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3152(6)
_cell_length_b                   23.5978(6)
_cell_length_c                   9.6171(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.755(2)
_cell_angle_gamma                90
_cell_volume                     4142.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    100
_cell_measurement_theta_max      63.474
_cell_measurement_theta_min      3.061
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.752370
_exptl_absorpt_correction_T_min  0.429733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1376 before and 0.0864 after correction.
 
For component 2:
 wR2(int) was 0.1363 before and 0.0877 after correction.
 The Ratio of minimum to maximum transmission is 0.57.

Final HKLF 4 output contains 37363 reflections, Rint = 0.1404
 (18220 with I > 3sig(I), Rint = 0.1033)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            6613
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        63.674
_diffrn_reflns_theta_max         63.674
_diffrn_reflns_theta_min         2.421
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4493
_reflns_number_total             6613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+20.2761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2767
_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. Restrained distances
 C55-C51 \\sim C52-C51 \\sim C56-C51 \\sim C53-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C53(0.75) H53A(0.75) H53B(0.75) H53C(0.75) C52(0.75) H52A(0.75)
 H52B(0.75) H52C(0.75) C55(0.25) H55A(0.25) H55B(0.25) H55C(0.25) C56(0.25)
 H56A(0.25) H56B(0.25) H56C(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C28(H28), C25(H25), C41(H41), C26(H26), C7(H7), C14(H14), C16(H16),
 C36(H36), C44(H44), C46(H46), C10(H10), C38(H38), C42(H42), C50(H50), C43(H43),
  C49(H49), C6(H6), C35(H35), C47(H47), C37(H37)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C20(H20A,H20B,
 H20C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C), C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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 0.37717(18) 0.57111(14) 0.8403(4) 0.0284(8) Uani 1 1 d . . . . .
O2 O 0.62950(18) 0.60457(15) 0.9748(4) 0.0292(8) Uani 1 1 d . . . . .
N2 N 0.5636(2) 0.44506(17) 0.6893(4) 0.0250(10) Uani 1 1 d . . . . .
N1 N 0.3203(2) 0.39713(17) 0.4862(4) 0.0259(10) Uani 1 1 d . . . . .
N3 N 0.4807(2) 0.63413(18) 0.9889(4) 0.0252(10) Uani 1 1 d . . . . .
C21 C 0.3964(3) 0.3901(2) 0.4886(5) 0.0239(11) Uani 1 1 d . . . . .
C30 C 0.5015(3) 0.5847(2) 0.9190(5) 0.0245(11) Uani 1 1 d . . . . .
C33 C 0.3699(3) 0.6299(2) 0.8432(5) 0.0242(11) Uani 1 1 d . . . . .
C31 C 0.4493(3) 0.5524(2) 0.8444(5) 0.0233(11) Uani 1 1 d . . . . .
C39 C 0.5362(3) 0.6594(2) 1.0810(5) 0.0267(12) Uani 1 1 d . . . . .
C45 C 0.6410(3) 0.4330(2) 0.6901(5) 0.0262(11) Uani 1 1 d . . . . .
C9 C 0.1966(3) 0.3817(2) 0.4525(5) 0.0271(12) Uani 1 1 d . . . . .
C32 C 0.4641(3) 0.5028(2) 0.7709(5) 0.0251(11) Uani 1 1 d . . . . .
C12 C 0.2878(3) 0.4243(2) 0.5928(5) 0.0268(12) Uani 1 1 d . . . . .
C40 C 0.6088(3) 0.6442(2) 1.0703(5) 0.0278(12) Uani 1 1 d . . . . .
C34 C 0.4203(3) 0.6633(2) 0.9227(5) 0.0262(11) Uani 1 1 d . . . . .
C29 C 0.5744(3) 0.5703(2) 0.9116(5) 0.0252(11) Uani 1 1 d . . . . .
C24 C 0.5483(3) 0.3770(2) 0.5014(5) 0.0269(12) Uani 1 1 d . . . . .
H24 H 0.599926 0.372804 0.503567 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2120(3) 0.4148(2) 0.5792(5) 0.0257(11) Uani 1 1 d . . . . .
C23 C 0.5173(3) 0.4150(2) 0.5917(5) 0.0245(11) Uani 1 1 d . . . . .
C22 C 0.4404(3) 0.4228(2) 0.5875(5) 0.0233(11) Uani 1 1 d . . . . .
C27 C 0.5403(3) 0.4905(2) 0.7670(5) 0.0252(11) Uani 1 1 d . . . . .
C8 C 0.2637(3) 0.3722(2) 0.3952(5) 0.0265(12) Uani 1 1 d . . . . .
C28 C 0.5951(3) 0.5239(2) 0.8399(5) 0.0259(11) Uani 1 1 d . . . . .
H28 H 0.645343 0.514130 0.838871 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5025(3) 0.3454(2) 0.4089(5) 0.0264(12) Uani 1 1 d . . . . .
H25 H 0.523463 0.319360 0.348269 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6650(3) 0.6677(2) 1.1581(6) 0.0290(12) Uani 1 1 d . . . . .
H41 H 0.714531 0.657840 1.147641 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4273(3) 0.3509(2) 0.4028(5) 0.0270(12) Uani 1 1 d . . . . .
H26 H 0.396898 0.328097 0.340537 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2652(3) 0.3463(2) 0.2667(5) 0.0291(12) Uani 1 1 d . . . . .
H7 H 0.309695 0.342510 0.223405 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2770(3) 0.4787(2) 0.7948(6) 0.0285(12) Uani 1 1 d . . . . .
H14 H 0.298303 0.500349 0.870913 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1681(3) 0.4385(2) 0.6744(6) 0.0293(12) Uani 1 1 d . . . . .
H16 H 0.116501 0.433069 0.664659 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4089(3) 0.7215(2) 0.9252(6) 0.0310(12) Uani 1 1 d . . . . .
H36 H 0.442944 0.745253 0.977188 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3239(3) 0.4569(2) 0.6997(6) 0.0271(12) Uani 1 1 d . . . . .
C15 C 0.2008(3) 0.4707(2) 0.7856(6) 0.0304(12) Uani 1 1 d . . . . .
C44 C 0.5198(3) 0.6964(2) 1.1865(5) 0.0285(12) Uani 1 1 d . . . . .
H44 H 0.470363 0.706127 1.197960 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6812(3) 0.4588(2) 0.5947(6) 0.0330(13) Uani 1 1 d . . . . .
H46 H 0.659453 0.487806 0.536545 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1319(3) 0.3316(2) 0.2599(6) 0.0325(13) Uani 1 1 d . . . . .
C10 C 0.1311(3) 0.3607(2) 0.3842(6) 0.0289(12) Uani 1 1 d . . . . .
H10 H 0.085990 0.366611 0.424058 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3112(3) 0.6536(2) 0.7650(6) 0.0331(13) Uani 1 1 d . . . . .
H38 H 0.278843 0.630319 0.707523 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6485(3) 0.7055(2) 1.2605(6) 0.0343(13) Uani 1 1 d . . . . .
H42 H 0.686654 0.721882 1.320264 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1554(3) 0.4993(2) 0.8919(6) 0.0323(13) Uani 1 1 d . . . . .
C50 C 0.6741(3) 0.3940(2) 0.7831(6) 0.0309(12) Uani 1 1 d . . . . .
H50 H 0.647711 0.378104 0.854626 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5764(3) 0.7193(2) 1.2757(6) 0.0307(12) Uani 1 1 d . . . . .
H43 H 0.565065 0.744618 1.347638 0.037 Uiso 1 1 calc R U . . .
C48 C 0.7875(3) 0.4025(3) 0.6685(6) 0.0405(15) Uani 1 1 d . . . . .
C49 C 0.7464(3) 0.3786(2) 0.7697(6) 0.0376(14) Uani 1 1 d . . . . .
H49 H 0.768614 0.350953 0.831297 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1998(3) 0.3260(2) 0.2027(6) 0.0322(13) Uani 1 1 d . . . . .
H6 H 0.200844 0.307229 0.115410 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3479(3) 0.7447(2) 0.8522(6) 0.0359(13) Uani 1 1 d . . . . .
H35 H 0.339333 0.784304 0.858529 0.043 Uiso 1 1 calc R U . . .
C1 C 0.0631(3) 0.3063(3) 0.1826(6) 0.0388(14) Uani 1 1 d . . . . .
C47 C 0.7532(3) 0.4433(3) 0.5817(6) 0.0401(14) Uani 1 1 d . . . . .
H47 H 0.779524 0.460819 0.512369 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1693(3) 0.5642(3) 0.8895(7) 0.0434(15) Uani 1 1 d . . . . .
H19A H 0.220983 0.571842 0.918316 0.065 Uiso 1 1 calc R U . . .
H19B H 0.138387 0.583016 0.953914 0.065 Uiso 1 1 calc R U . . .
H19C H 0.157449 0.578686 0.794846 0.065 Uiso 1 1 calc R U . . .
C37 C 0.2996(3) 0.7118(2) 0.7708(6) 0.0384(14) Uani 1 1 d . . . . .
H37 H 0.258733 0.728623 0.719114 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1779(3) 0.4769(3) 1.0360(6) 0.0432(15) Uani 1 1 d . . . . .
H18A H 0.167961 0.436180 1.039013 0.065 Uiso 1 1 calc R U . . .
H18B H 0.150080 0.496496 1.104272 0.065 Uiso 1 1 calc R U . . .
H18C H 0.230415 0.483626 1.058245 0.065 Uiso 1 1 calc R U . . .
B1 B 0.4081(3) 0.4631(2) 0.6921(6) 0.0247(13) Uani 1 1 d . . . . .
C2 C -0.0042(3) 0.3134(3) 0.2643(7) 0.0509(17) Uani 1 1 d . . . . .
H2A H 0.004745 0.295364 0.355830 0.076 Uiso 1 1 calc R U . . .
H2B H -0.046586 0.295685 0.212822 0.076 Uiso 1 1 calc R U . . .
H2C H -0.013879 0.353892 0.276624 0.076 Uiso 1 1 calc R U . . .
C20 C 0.0731(3) 0.4906(3) 0.8601(7) 0.0441(15) Uani 1 1 d . . . . .
H20A H 0.058171 0.504844 0.766326 0.066 Uiso 1 1 calc R U . . .
H20B H 0.046648 0.511202 0.928729 0.066 Uiso 1 1 calc R U . . .
H20C H 0.061666 0.450089 0.864832 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0484(4) 0.3348(3) 0.0411(7) 0.0542(18) Uani 1 1 d . . . . .
H3A H 0.037082 0.374949 0.054515 0.081 Uiso 1 1 calc R U . . .
H3B H 0.006790 0.316344 -0.011147 0.081 Uiso 1 1 calc R U . . .
H3C H 0.091934 0.331576 -0.011168 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0757(4) 0.2420(3) 0.1626(8) 0.0501(17) Uani 1 1 d . . . . .
H4A H 0.118610 0.236282 0.109804 0.075 Uiso 1 1 calc R U . . .
H4B H 0.032444 0.225325 0.111177 0.075 Uiso 1 1 calc R U . . .
H4C H 0.083901 0.223679 0.253974 0.075 Uiso 1 1 calc R U . . .
C51 C 0.8642(3) 0.3810(3) 0.6417(7) 0.057(2) Uani 1 1 d D . . . .
C54 C 0.8566(3) 0.3331(3) 0.5387(8) 0.061(2) Uani 1 1 d . . . . .
H54A H 0.823042 0.304558 0.571234 0.091 Uiso 1 1 calc R U . . .
H54B H 0.904699 0.315817 0.530184 0.091 Uiso 1 1 calc R U . . .
H54C H 0.837124 0.347589 0.447650 0.091 Uiso 1 1 calc R U . . .
C53 C 0.9104(5) 0.3680(5) 0.7721(10) 0.057(2) Uani 0.75 1 d D U P A 1
H53A H 0.909591 0.400306 0.836048 0.085 Uiso 0.75 1 calc R U P A 1
H53B H 0.960811 0.360851 0.749962 0.085 Uiso 0.75 1 calc R U P A 1
H53C H 0.891118 0.334369 0.816245 0.085 Uiso 0.75 1 calc R U P A 1
C52 C 0.9088(5) 0.4288(4) 0.5691(11) 0.062(3) Uani 0.75 1 d D U P A 1
H52A H 0.886855 0.435153 0.473913 0.092 Uiso 0.75 1 calc R U P A 1
H52B H 0.959821 0.416717 0.565850 0.092 Uiso 0.75 1 calc R U P A 1
H52C H 0.907227 0.464058 0.622613 0.092 Uiso 0.75 1 calc R U P A 1
C55 C 0.9237(15) 0.4222(13) 0.687(4) 0.078(10) Uani 0.25 1 d D U P A 2
H55A H 0.918172 0.456376 0.628978 0.117 Uiso 0.25 1 calc R U P A 2
H55B H 0.971475 0.404842 0.675693 0.117 Uiso 0.25 1 calc R U P A 2
H55C H 0.920276 0.432246 0.784773 0.117 Uiso 0.25 1 calc R U P A 2
C56 C 0.8853(18) 0.3364(12) 0.762(3) 0.063(8) Uani 0.25 1 d D U P A 2
H56A H 0.881199 0.354330 0.853185 0.095 Uiso 0.25 1 calc R U P A 2
H56B H 0.935714 0.323439 0.755771 0.095 Uiso 0.25 1 calc R U P A 2
H56C H 0.851889 0.303938 0.752083 0.095 Uiso 0.25 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C33 1.393(6) . ?
O1 C31 1.390(6) . ?
O2 C40 1.384(6) . ?
O2 C29 1.393(6) . ?
N2 C45 1.445(6) . ?
N2 C23 1.404(6) . ?
N2 C27 1.395(7) . ?
N1 C21 1.401(6) . ?
N1 C12 1.385(7) . ?
N1 C8 1.428(6) . ?
N3 C30 1.414(6) . ?
N3 C39 1.423(6) . ?
N3 C34 1.408(6) . ?
C21 C22 1.422(7) . ?
C21 C26 1.392(7) . ?
C30 C31 1.378(7) . ?
C30 C29 1.385(7) . ?
C33 C34 1.394(7) . ?
C33 C38 1.379(7) . ?
C31 C32 1.405(7) . ?
C39 C40 1.391(7) . ?
C39 C44 1.390(7) . ?
C45 C46 1.366(7) . ?
C45 C50 1.387(7) . ?
C9 C11 1.455(7) . ?
C9 C8 1.406(7) . ?
C9 C10 1.409(7) . ?
C32 C27 1.429(7) . ?
C32 B1 1.540(8) . ?
C12 C11 1.401(7) . ?
C12 C13 1.405(7) . ?
C40 C41 1.392(7) . ?
C34 C36 1.389(7) . ?
C29 C28 1.365(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.401(7) . ?
C24 C25 1.387(7) . ?
C11 C16 1.387(7) . ?
C23 C22 1.418(7) . ?
C22 B1 1.538(8) . ?
C27 C28 1.414(7) . ?
C8 C7 1.381(8) . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.380(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(8) . ?
C26 H26 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.386(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.404(7) . ?
C14 C15 1.403(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.405(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(8) . ?
C13 B1 1.556(7) . ?
C15 C17 1.527(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.397(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(7) . ?
C5 C10 1.379(8) . ?
C5 C6 1.406(8) . ?
C5 C1 1.531(7) . ?
C10 H10 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.394(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(8) . ?
C17 C19 1.553(8) . ?
C17 C18 1.508(8) . ?
C17 C20 1.527(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.390(8) . ?
C43 H43 0.9500 . ?
C48 C49 1.397(9) . ?
C48 C47 1.390(9) . ?
C48 C51 1.536(8) . ?
C49 H49 0.9500 . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 C37 1.372(8) . ?
C1 C2 1.523(8) . ?
C1 C3 1.523(9) . ?
C1 C4 1.549(9) . ?
C47 H47 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C51 C54 1.502(10) . ?
C51 C53 1.484(10) . ?
C51 C52 1.588(10) . ?
C51 C55 1.496(17) . ?
C51 C56 1.589(16) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
C31 O1 C33 114.1(4) . . ?
C40 O2 C29 116.9(4) . . ?
C23 N2 C45 116.3(4) . . ?
C27 N2 C45 119.5(4) . . ?
C27 N2 C23 123.4(4) . . ?
C21 N1 C8 129.2(4) . . ?
C12 N1 C21 122.1(4) . . ?
C12 N1 C8 108.0(4) . . ?
C30 N3 C39 115.8(4) . . ?
C34 N3 C30 114.8(4) . . ?
C34 N3 C39 124.7(4) . . ?
N1 C21 C22 117.0(4) . . ?
C26 C21 N1 121.5(5) . . ?
C26 C21 C22 121.4(5) . . ?
C31 C30 N3 120.1(4) . . ?
C31 C30 C29 117.9(5) . . ?
C29 C30 N3 121.7(4) . . ?
O1 C33 C34 120.9(4) . . ?
C38 C33 O1 117.7(4) . . ?
C38 C33 C34 121.4(5) . . ?
O1 C31 C32 118.3(4) . . ?
C30 C31 O1 117.1(4) . . ?
C30 C31 C32 124.6(4) . . ?
C40 C39 N3 118.9(5) . . ?
C44 C39 N3 122.2(5) . . ?
C44 C39 C40 118.8(5) . . ?
C46 C45 N2 119.4(5) . . ?
C46 C45 C50 119.9(5) . . ?
C50 C45 N2 120.6(5) . . ?
C8 C9 C11 107.4(4) . . ?
C8 C9 C10 119.9(5) . . ?
C10 C9 C11 132.7(5) . . ?
C31 C32 C27 114.3(4) . . ?
C31 C32 B1 127.2(4) . . ?
C27 C32 B1 118.4(4) . . ?
N1 C12 C11 109.9(4) . . ?
N1 C12 C13 126.1(5) . . ?
C11 C12 C13 124.0(5) . . ?
O2 C40 C39 122.7(5) . . ?
O2 C40 C41 116.3(4) . . ?
C39 C40 C41 121.0(5) . . ?
C33 C34 N3 115.5(4) . . ?
C36 C34 N3 126.1(5) . . ?
C36 C34 C33 118.3(5) . . ?
C30 C29 O2 120.1(4) . . ?
C28 C29 O2 117.7(4) . . ?
C28 C29 C30 122.1(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(5) . . ?
C12 C11 C9 106.7(4) . . ?
C16 C11 C9 133.4(5) . . ?
C16 C11 C12 119.9(5) . . ?
N2 C23 C22 119.8(4) . . ?
C24 C23 N2 119.0(4) . . ?
C24 C23 C22 121.2(5) . . ?
C21 C22 B1 123.1(4) . . ?
C23 C22 C21 117.1(4) . . ?
C23 C22 B1 119.7(5) . . ?
N2 C27 C32 120.9(4) . . ?
N2 C27 C28 117.2(4) . . ?
C28 C27 C32 121.9(5) . . ?
C9 C8 N1 107.9(4) . . ?
C7 C8 N1 131.6(5) . . ?
C7 C8 C9 120.2(5) . . ?
C29 C28 C27 118.8(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 H25 119.2 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 118.1(5) . . ?
C6 C7 H7 121.0 . . ?
C13 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C15 C14 C13 124.7(5) . . ?
C11 C16 H16 120.5 . . ?
C11 C16 C15 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C34 C36 H36 120.0 . . ?
C35 C36 C34 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C12 C13 B1 115.2(5) . . ?
C14 C13 C12 113.6(5) . . ?
C14 C13 B1 131.2(5) . . ?
C14 C15 C16 118.7(5) . . ?
C14 C15 C17 119.5(5) . . ?
C16 C15 C17 121.7(4) . . ?
C39 C44 H44 120.1 . . ?
C39 C44 C43 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C10 C5 C6 117.4(5) . . ?
C10 C5 C1 123.2(5) . . ?
C6 C5 C1 119.5(5) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 C9 120.6(5) . . ?
C5 C10 H10 119.7 . . ?
C33 C38 H38 120.2 . . ?
C33 C38 C37 119.5(5) . . ?
C37 C38 H38 120.2 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C15 C17 C19 109.1(4) . . ?
C18 C17 C15 109.7(5) . . ?
C18 C17 C19 109.0(5) . . ?
C18 C17 C20 109.1(5) . . ?
C20 C17 C15 113.0(5) . . ?
C20 C17 C19 106.9(5) . . ?
C45 C50 H50 120.6 . . ?
C45 C50 C49 118.8(5) . . ?
C49 C50 H50 120.6 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.7(5) . . ?
C42 C43 H43 119.7 . . ?
C49 C48 C51 122.5(6) . . ?
C47 C48 C49 117.0(5) . . ?
C47 C48 C51 120.2(6) . . ?
C50 C49 C48 122.1(5) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C7 C6 C5 123.5(5) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C36 C35 H35 119.3 . . ?
C37 C35 C36 121.4(5) . . ?
C37 C35 H35 119.3 . . ?
C5 C1 C4 108.5(5) . . ?
C2 C1 C5 112.0(5) . . ?
C2 C1 C4 107.9(5) . . ?
C3 C1 C5 109.8(5) . . ?
C3 C1 C2 108.8(5) . . ?
C3 C1 C4 109.8(6) . . ?
C46 C47 C48 121.1(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C38 C37 H37 120.4 . . ?
C35 C37 C38 119.2(5) . . ?
C35 C37 H37 120.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 B1 C13 131.0(5) . . ?
C22 B1 C32 114.9(4) . . ?
C22 B1 C13 114.1(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C48 C51 C52 110.5(6) . . ?
C48 C51 C56 105.4(13) . . ?
C54 C51 C48 108.8(5) . . ?
C54 C51 C52 105.5(6) . . ?
C54 C51 C56 89.2(14) . . ?
C53 C51 C48 113.0(6) . . ?
C53 C51 C54 114.6(7) . . ?
C53 C51 C52 103.9(7) . . ?
C55 C51 C48 113.0(15) . . ?
C55 C51 C54 134.8(15) . . ?
C55 C51 C56 95.3(19) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C33 C34 N3 4.7(7) . . . . ?
O1 C33 C34 C36 -177.9(5) . . . . ?
O1 C33 C38 C37 176.6(5) . . . . ?
O1 C31 C32 C27 172.8(4) . . . . ?
O1 C31 C32 B1 -4.6(8) . . . . ?
O2 C40 C41 C42 -176.9(5) . . . . ?
O2 C29 C28 C27 -175.9(4) . . . . ?
N2 C45 C46 C47 -172.2(5) . . . . ?
N2 C45 C50 C49 172.4(5) . . . . ?
N2 C23 C22 C21 -178.5(4) . . . . ?
N2 C23 C22 B1 -1.4(7) . . . . ?
N2 C27 C28 C29 176.9(5) . . . . ?
N1 C21 C22 C23 178.9(4) . . . . ?
N1 C21 C22 B1 1.9(7) . . . . ?
N1 C21 C26 C25 -179.9(5) . . . . ?
N1 C12 C11 C9 -2.6(6) . . . . ?
N1 C12 C11 C16 -179.5(5) . . . . ?
N1 C12 C13 C14 -179.0(5) . . . . ?
N1 C12 C13 B1 1.4(8) . . . . ?
N1 C8 C7 C6 -179.8(5) . . . . ?
N3 C30 C31 O1 0.9(7) . . . . ?
N3 C30 C31 C32 179.7(5) . . . . ?
N3 C30 C29 O2 0.5(7) . . . . ?
N3 C30 C29 C28 -177.4(5) . . . . ?
N3 C39 C40 O2 -1.0(8) . . . . ?
N3 C39 C40 C41 -179.9(5) . . . . ?
N3 C39 C44 C43 178.8(5) . . . . ?
N3 C34 C36 C35 178.3(5) . . . . ?
C21 N1 C12 C11 -167.4(4) . . . . ?
C21 N1 C12 C13 12.7(8) . . . . ?
C21 N1 C8 C9 166.9(5) . . . . ?
C21 N1 C8 C7 -18.2(9) . . . . ?
C21 C22 B1 C32 -169.0(5) . . . . ?
C21 C22 B1 C13 10.8(7) . . . . ?
C30 N3 C39 C40 16.2(7) . . . . ?
C30 N3 C39 C44 -160.0(5) . . . . ?
C30 N3 C34 C33 29.0(6) . . . . ?
C30 N3 C34 C36 -148.2(5) . . . . ?
C30 C31 C32 C27 -6.0(8) . . . . ?
C30 C31 C32 B1 176.6(5) . . . . ?
C30 C29 C28 C27 2.1(8) . . . . ?
C33 O1 C31 C30 32.6(6) . . . . ?
C33 O1 C31 C32 -146.2(5) . . . . ?
C33 C34 C36 C35 1.2(8) . . . . ?
C33 C38 C37 C35 1.4(9) . . . . ?
C31 O1 C33 C34 -36.4(6) . . . . ?
C31 O1 C33 C38 143.6(5) . . . . ?
C31 C30 C29 O2 174.3(4) . . . . ?
C31 C30 C29 C28 -3.6(8) . . . . ?
C31 C32 C27 N2 -175.2(5) . . . . ?
C31 C32 C27 C28 4.2(7) . . . . ?
C31 C32 B1 C22 162.8(5) . . . . ?
C31 C32 B1 C13 -16.9(9) . . . . ?
C39 N3 C30 C31 170.2(4) . . . . ?
C39 N3 C30 C29 -16.2(7) . . . . ?
C39 N3 C34 C33 -176.2(5) . . . . ?
C39 N3 C34 C36 6.6(8) . . . . ?
C39 C40 C41 C42 2.1(8) . . . . ?
C39 C44 C43 C42 -0.1(8) . . . . ?
C45 N2 C23 C24 -1.2(7) . . . . ?
C45 N2 C23 C22 177.7(4) . . . . ?
C45 N2 C27 C32 -178.6(5) . . . . ?
C45 N2 C27 C28 2.0(7) . . . . ?
C45 C46 C47 C48 -2.3(9) . . . . ?
C45 C50 C49 C48 2.1(8) . . . . ?
C9 C11 C16 C15 -177.5(5) . . . . ?
C9 C8 C7 C6 -5.4(8) . . . . ?
C32 C27 C28 C29 -2.5(8) . . . . ?
C12 N1 C21 C22 -13.9(7) . . . . ?
C12 N1 C21 C26 163.0(5) . . . . ?
C12 N1 C8 C9 -3.4(5) . . . . ?
C12 N1 C8 C7 171.5(6) . . . . ?
C12 C11 C16 C15 -1.6(8) . . . . ?
C12 C13 B1 C32 167.7(5) . . . . ?
C12 C13 B1 C22 -12.0(7) . . . . ?
C40 O2 C29 C30 15.1(7) . . . . ?
C40 O2 C29 C28 -166.9(5) . . . . ?
C40 C39 C44 C43 2.6(8) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C34 N3 C30 C31 -32.7(7) . . . . ?
C34 N3 C30 C29 140.9(5) . . . . ?
C34 N3 C39 C40 -138.4(5) . . . . ?
C34 N3 C39 C44 45.5(7) . . . . ?
C34 C33 C38 C37 -3.4(8) . . . . ?
C34 C36 C35 C37 -3.2(9) . . . . ?
C29 O2 C40 C39 -14.9(7) . . . . ?
C29 O2 C40 C41 164.1(4) . . . . ?
C29 C30 C31 O1 -173.0(4) . . . . ?
C29 C30 C31 C32 5.8(8) . . . . ?
C24 C23 C22 C21 0.4(7) . . . . ?
C24 C23 C22 B1 177.5(5) . . . . ?
C24 C25 C26 C21 1.8(8) . . . . ?
C11 C9 C8 N1 1.8(6) . . . . ?
C11 C9 C8 C7 -173.8(5) . . . . ?
C11 C9 C10 C5 177.6(5) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C11 C12 C13 B1 -178.4(5) . . . . ?
C11 C16 C15 C14 1.2(8) . . . . ?
C11 C16 C15 C17 178.3(5) . . . . ?
C23 N2 C45 C46 81.7(6) . . . . ?
C23 N2 C45 C50 -95.7(6) . . . . ?
C23 N2 C27 C32 11.8(7) . . . . ?
C23 N2 C27 C28 -167.6(4) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
C23 C22 B1 C32 14.0(7) . . . . ?
C23 C22 B1 C13 -166.2(5) . . . . ?
C22 C21 C26 C25 -3.1(7) . . . . ?
C27 N2 C45 C46 -88.6(6) . . . . ?
C27 N2 C45 C50 93.9(6) . . . . ?
C27 N2 C23 C24 168.7(5) . . . . ?
C27 N2 C23 C22 -12.4(7) . . . . ?
C27 C32 B1 C22 -14.4(7) . . . . ?
C27 C32 B1 C13 165.8(5) . . . . ?
C8 N1 C21 C22 176.9(5) . . . . ?
C8 N1 C21 C26 -6.2(8) . . . . ?
C8 N1 C12 C11 3.8(6) . . . . ?
C8 N1 C12 C13 -176.1(5) . . . . ?
C8 C9 C11 C12 0.4(6) . . . . ?
C8 C9 C11 C16 176.7(6) . . . . ?
C8 C9 C10 C5 -1.1(8) . . . . ?
C8 C7 C6 C5 1.7(8) . . . . ?
C25 C24 C23 N2 177.3(4) . . . . ?
C25 C24 C23 C22 -1.6(7) . . . . ?
C41 C42 C43 C44 -1.4(8) . . . . ?
C26 C21 C22 C23 2.0(7) . . . . ?
C26 C21 C22 B1 -175.1(5) . . . . ?
C14 C13 B1 C32 -11.7(10) . . . . ?
C14 C13 B1 C22 168.5(5) . . . . ?
C14 C15 C17 C19 56.4(7) . . . . ?
C14 C15 C17 C18 -63.0(7) . . . . ?
C14 C15 C17 C20 175.1(5) . . . . ?
C16 C15 C17 C19 -120.7(6) . . . . ?
C16 C15 C17 C18 119.9(6) . . . . ?
C16 C15 C17 C20 -2.0(8) . . . . ?
C36 C35 C37 C38 1.9(9) . . . . ?
C13 C12 C11 C9 177.3(5) . . . . ?
C13 C12 C11 C16 0.4(8) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C13 C14 C15 C17 -176.8(5) . . . . ?
C15 C14 C13 C12 -1.5(8) . . . . ?
C15 C14 C13 B1 178.0(5) . . . . ?
C44 C39 C40 O2 175.3(5) . . . . ?
C44 C39 C40 C41 -3.6(8) . . . . ?
C46 C45 C50 C49 -5.1(8) . . . . ?
C10 C9 C11 C12 -178.4(6) . . . . ?
C10 C9 C11 C16 -2.1(10) . . . . ?
C10 C9 C8 N1 -179.2(4) . . . . ?
C10 C9 C8 C7 5.2(8) . . . . ?
C10 C5 C6 C7 2.3(8) . . . . ?
C10 C5 C1 C2 -4.2(8) . . . . ?
C10 C5 C1 C3 116.8(6) . . . . ?
C10 C5 C1 C4 -123.2(6) . . . . ?
C38 C33 C34 N3 -175.3(5) . . . . ?
C38 C33 C34 C36 2.1(8) . . . . ?
C50 C45 C46 C47 5.2(8) . . . . ?
C49 C48 C47 C46 -0.7(9) . . . . ?
C49 C48 C51 C54 86.9(7) . . . . ?
C49 C48 C51 C53 -41.7(9) . . . . ?
C49 C48 C51 C52 -157.7(6) . . . . ?
C49 C48 C51 C55 -110.5(18) . . . . ?
C49 C48 C51 C56 -7.7(15) . . . . ?
C6 C5 C10 C9 -2.5(8) . . . . ?
C6 C5 C1 C2 176.6(5) . . . . ?
C6 C5 C1 C3 -62.4(7) . . . . ?
C6 C5 C1 C4 57.6(7) . . . . ?
C1 C5 C10 C9 178.3(5) . . . . ?
C1 C5 C6 C7 -178.5(5) . . . . ?
C47 C48 C49 C50 0.8(8) . . . . ?
C47 C48 C51 C54 -86.6(8) . . . . ?
C47 C48 C51 C53 144.9(7) . . . . ?
C47 C48 C51 C52 28.9(9) . . . . ?
C47 C48 C51 C55 76.1(18) . . . . ?
C47 C48 C51 C56 178.9(14) . . . . ?
B1 C32 C27 N2 2.4(7) . . . . ?
B1 C32 C27 C28 -178.2(5) . . . . ?
C51 C48 C49 C50 -172.8(6) . . . . ?
C51 C48 C47 C46 173.0(6) . . . . ?


_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_czbno
_database_code_depnum_ccdc_archive 'CCDC 2394297'
loop_
_audit_author_name
_audit_author_address
'shuqi zhang'
;Soochow university
China
;
_audit_update_record             
;
2024-10-28 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H54 B2 N2 O2'
_chemical_formula_sum            'C57 H54 B2 N2 O2'
_chemical_formula_weight         820.64
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   26.5336(7)
_cell_length_b                   11.2734(3)
_cell_length_c                   29.7794(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8907.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    170
_cell_measurement_theta_max      62.644
_cell_measurement_theta_min      2.968
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0923 after correction.
The Ratio of minimum to maximum transmission is 0.6744.
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    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40752
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        63.689
_diffrn_reflns_theta_max         63.689
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4470
_reflns_number_total             7191
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+17.6651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2128
_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:
 C37(H37), C17(H17), C40(H40), C50(H50), C15(H15), C41(H41), C43(H43),
 C10(H10), C4(H4), C25(H25), C27(H27), C53(H53), C5(H5), C12(H12), C11(H11),
 C52(H52), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C45(H45A,H45B,
 H45C), C20(H20A,H20B,H20C), C55(H55A,H55B,H55C), C22(H22A,H22B,H22C), C57(H57A,
 H57B,H57C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C46(H46A,H46B,H46C),
 C21(H21A,H21B,H21C)
;
_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 0.63362(10) 0.3062(3) 0.36346(9) 0.0352(7) Uani 1 1 d . . . . .
O2 O 0.68483(11) 0.4827(3) 0.22466(9) 0.0407(8) Uani 1 1 d . . . . .
N2 N 0.55532(12) 0.6584(3) 0.30946(10) 0.0327(8) Uani 1 1 d . . . . .
N1 N 0.46780(12) 0.4949(3) 0.43857(10) 0.0333(9) Uani 1 1 d . . . . .
C33 C 0.58662(14) 0.4656(4) 0.33470(13) 0.0309(10) Uani 1 1 d . . . . .
C14 C 0.47353(14) 0.5859(4) 0.40681(12) 0.0299(10) Uani 1 1 d . . . . .
C8 C 0.49017(14) 0.3833(4) 0.43311(13) 0.0323(10) Uani 1 1 d . . . . .
C18 C 0.51874(14) 0.6665(4) 0.34400(12) 0.0318(10) Uani 1 1 d . . . . .
C35 C 0.66169(14) 0.3850(4) 0.29382(13) 0.0305(10) Uani 1 1 d . . . . .
C32 C 0.58698(15) 0.5605(4) 0.30385(13) 0.0319(10) Uani 1 1 d . . . . .
C34 C 0.62720(14) 0.3856(4) 0.32916(13) 0.0301(10) Uani 1 1 d . . . . .
C13 C 0.51188(14) 0.5705(4) 0.37367(12) 0.0312(10) Uani 1 1 d . . . . .
C38 C 0.67140(14) 0.2207(4) 0.36358(13) 0.0312(10) Uani 1 1 d . . . . .
C23 C 0.56780(14) 0.7670(4) 0.28519(13) 0.0317(10) Uani 1 1 d . . . . .
C48 C 0.73562(14) 0.3120(4) 0.24682(14) 0.0338(10) Uani 1 1 d . . . . .
C36 C 0.65447(14) 0.4747(4) 0.26213(13) 0.0332(10) Uani 1 1 d . . . . .
C16 C 0.45120(15) 0.7788(4) 0.37796(14) 0.0353(10) Uani 1 1 d . . . . .
C37 C 0.61938(15) 0.5643(4) 0.26655(13) 0.0355(10) Uani 1 1 d . . . . .
H37 H 0.617193 0.626486 0.245099 0.043 Uiso 1 1 calc R U . . .
C1 C 0.47278(15) 0.3068(4) 0.46645(13) 0.0366(11) Uani 1 1 d . . . . .
C9 C 0.52565(14) 0.3538(4) 0.39985(13) 0.0327(10) Uani 1 1 d . . . . .
C39 C 0.70690(14) 0.2084(4) 0.32892(13) 0.0321(10) Uani 1 1 d . . . . .
C42 C 0.70479(15) 0.0596(4) 0.40778(14) 0.0353(10) Uani 1 1 d . . . . .
C17 C 0.48990(15) 0.7709(4) 0.34676(14) 0.0355(10) Uani 1 1 d . . . . .
H17 H 0.496873 0.835679 0.327345 0.043 Uiso 1 1 calc R U . . .
C3 C 0.43606(14) 0.4888(4) 0.47709(13) 0.0355(11) Uani 1 1 d . . . . .
C40 C 0.74154(15) 0.1148(4) 0.33625(14) 0.0369(10) Uani 1 1 d . . . . .
H40 H 0.766670 0.100535 0.314175 0.044 Uiso 1 1 calc R U . . .
C24 C 0.54237(15) 0.7968(4) 0.24600(13) 0.0349(10) Uani 1 1 d . . . . .
C49 C 0.72441(15) 0.4034(4) 0.21744(14) 0.0360(11) Uani 1 1 d . . . . .
C54 C 0.81375(16) 0.3636(4) 0.11769(14) 0.0402(11) Uani 1 1 d . . . . .
C51 C 0.78818(14) 0.3509(4) 0.16346(14) 0.0362(10) Uani 1 1 d . . . . .
C2 C 0.43828(15) 0.3732(4) 0.49456(14) 0.0380(11) Uani 1 1 d . . . . .
C50 C 0.75016(16) 0.4257(4) 0.17757(13) 0.0382(11) Uani 1 1 d . . . . .
H50 H 0.741482 0.492903 0.159941 0.046 Uiso 1 1 calc R U . . .
C15 C 0.44300(15) 0.6853(4) 0.40744(14) 0.0373(11) Uani 1 1 d . . . . .
H15 H 0.416024 0.689764 0.428350 0.045 Uiso 1 1 calc R U . . .
C28 C 0.60637(16) 0.8374(4) 0.30283(14) 0.0383(11) Uani 1 1 d . . . . .
C41 C 0.74063(16) 0.0439(4) 0.37354(14) 0.0407(11) Uani 1 1 d . . . . .
H41 H 0.764877 -0.017689 0.376352 0.049 Uiso 1 1 calc R U . . .
C43 C 0.67024(15) 0.1505(4) 0.40169(14) 0.0357(10) Uani 1 1 d . . . . .
H43 H 0.645392 0.164767 0.424016 0.043 Uiso 1 1 calc R U . . .
C10 C 0.53919(15) 0.2331(4) 0.40043(14) 0.0388(11) Uani 1 1 d . . . . .
H10 H 0.561053 0.204342 0.377631 0.047 Uiso 1 1 calc R U . . .
C26 C 0.59492(17) 0.9731(4) 0.24068(15) 0.0438(12) Uani 1 1 d . . . . .
C4 C 0.40796(16) 0.5757(5) 0.49893(14) 0.0423(12) Uani 1 1 d . . . . .
H4 H 0.407981 0.655445 0.488618 0.051 Uiso 1 1 calc R U . . .
C25 C 0.55646(16) 0.9013(4) 0.22481(15) 0.0411(11) Uani 1 1 d . . . . .
H25 H 0.539029 0.924583 0.198369 0.049 Uiso 1 1 calc R U . . .
C27 C 0.61914(17) 0.9403(4) 0.27996(15) 0.0441(12) Uani 1 1 d . . . . .
H27 H 0.645148 0.989490 0.291531 0.053 Uiso 1 1 calc R U . . .
C19 C 0.41652(17) 0.8863(4) 0.38048(15) 0.0435(12) Uani 1 1 d . . . . .
C44 C 0.70387(18) -0.0152(4) 0.45055(15) 0.0447(12) Uani 1 1 d . . . . .
C53 C 0.77525(17) 0.2394(5) 0.23207(15) 0.0486(13) Uani 1 1 d . . . . .
H53 H 0.785394 0.175013 0.250564 0.058 Uiso 1 1 calc R U . . .
C5 C 0.37998(17) 0.5425(5) 0.53615(15) 0.0485(13) Uani 1 1 d . . . . .
H5 H 0.360011 0.600431 0.550984 0.058 Uiso 1 1 calc R U . . .
C12 C 0.48930(16) 0.1902(5) 0.46682(16) 0.0453(12) Uani 1 1 d . . . . .
H12 H 0.478679 0.136556 0.489519 0.054 Uiso 1 1 calc R U . . .
C11 C 0.52210(17) 0.1542(4) 0.43275(16) 0.0467(12) Uani 1 1 d . . . . .
H11 H 0.532911 0.073886 0.431689 0.056 Uiso 1 1 calc R U . . .
C52 C 0.80031(17) 0.2572(5) 0.19178(15) 0.0500(13) Uani 1 1 d . . . . .
H52 H 0.826399 0.203955 0.183319 0.060 Uiso 1 1 calc R U . . .
C31 C 0.50071(18) 0.7210(5) 0.22753(16) 0.0508(13) Uani 1 1 d . . . . .
H31A H 0.505912 0.638479 0.236795 0.076 Uiso 1 1 calc R U . . .
H31B H 0.500745 0.725801 0.194676 0.076 Uiso 1 1 calc R U . . .
H31C H 0.468266 0.749223 0.239081 0.076 Uiso 1 1 calc R U . . .
C7 C 0.41020(17) 0.3424(5) 0.53179(14) 0.0477(13) Uani 1 1 d . . . . .
H7 H 0.411384 0.263788 0.543210 0.057 Uiso 1 1 calc R U . . .
C29 C 0.63332(19) 0.8029(5) 0.34559(16) 0.0560(14) Uani 1 1 d . . . . .
H29A H 0.608662 0.793022 0.369810 0.084 Uiso 1 1 calc R U . . .
H29B H 0.657390 0.865169 0.353781 0.084 Uiso 1 1 calc R U . . .
H29C H 0.651377 0.728068 0.340917 0.084 Uiso 1 1 calc R U . . .
C6 C 0.38026(18) 0.4272(5) 0.55237(15) 0.0522(14) Uani 1 1 d . . . . .
H6 H 0.360011 0.406465 0.577482 0.063 Uiso 1 1 calc R U . . .
C30 C 0.61170(19) 1.0834(4) 0.21617(18) 0.0564(14) Uani 1 1 d . . . . .
H30A H 0.645540 1.070975 0.203860 0.085 Uiso 1 1 calc R U . . .
H30B H 0.612298 1.150498 0.237091 0.085 Uiso 1 1 calc R U . . .
H30C H 0.588150 1.100392 0.191647 0.085 Uiso 1 1 calc R U . . .
B2 B 0.70376(17) 0.2962(5) 0.28955(16) 0.0316(11) Uani 1 1 d . . . . .
C45 C 0.64964(19) -0.0414(5) 0.46511(17) 0.0596(15) Uani 1 1 d . . . . .
H45A H 0.633060 0.032772 0.473896 0.089 Uiso 1 1 calc R U . . .
H45B H 0.649952 -0.096097 0.490672 0.089 Uiso 1 1 calc R U . . .
H45C H 0.631215 -0.077472 0.440080 0.089 Uiso 1 1 calc R U . . .
B1 B 0.54320(16) 0.4579(5) 0.36962(15) 0.0313(11) Uani 1 1 d . . . . .
C20 C 0.4169(2) 0.9359(5) 0.42818(17) 0.0661(16) Uani 1 1 d . . . . .
H20A H 0.405278 0.874732 0.449146 0.099 Uiso 1 1 calc R U . . .
H20B H 0.394485 1.004772 0.429858 0.099 Uiso 1 1 calc R U . . .
H20C H 0.451270 0.959915 0.436156 0.099 Uiso 1 1 calc R U . . .
C55 C 0.87056(17) 0.3442(6) 0.12114(18) 0.0643(16) Uani 1 1 d . . . . .
H55A H 0.885439 0.406441 0.139896 0.096 Uiso 1 1 calc R U . . .
H55B H 0.885505 0.347177 0.091064 0.096 Uiso 1 1 calc R U . . .
H55C H 0.877192 0.266500 0.134656 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4317(2) 0.9842(5) 0.34819(18) 0.0655(16) Uani 1 1 d . . . . .
H22A H 0.466366 1.008848 0.354488 0.098 Uiso 1 1 calc R U . . .
H22B H 0.408996 1.052136 0.351948 0.098 Uiso 1 1 calc R U . . .
H22C H 0.429385 0.954871 0.317277 0.098 Uiso 1 1 calc R U . . .
C57 C 0.8054(2) 0.4868(5) 0.09735(16) 0.0595(15) Uani 1 1 d . . . . .
H57A H 0.769270 0.499884 0.092756 0.089 Uiso 1 1 calc R U . . .
H57B H 0.822960 0.491983 0.068455 0.089 Uiso 1 1 calc R U . . .
H57C H 0.818687 0.547281 0.117803 0.089 Uiso 1 1 calc R U . . .
C47 C 0.7298(2) -0.1341(5) 0.4446(2) 0.0711(18) Uani 1 1 d . . . . .
H47A H 0.714298 -0.176774 0.419411 0.107 Uiso 1 1 calc R U . . .
H47B H 0.726131 -0.181002 0.472082 0.107 Uiso 1 1 calc R U . . .
H47C H 0.765636 -0.121455 0.438306 0.107 Uiso 1 1 calc R U . . .
C56 C 0.7914(2) 0.2709(6) 0.08619(17) 0.0744(19) Uani 1 1 d . . . . .
H56A H 0.798074 0.191480 0.098162 0.112 Uiso 1 1 calc R U . . .
H56B H 0.806930 0.278549 0.056458 0.112 Uiso 1 1 calc R U . . .
H56C H 0.754983 0.283173 0.083708 0.112 Uiso 1 1 calc R U . . .
C46 C 0.7288(3) 0.0553(6) 0.48777(18) 0.082(2) Uani 1 1 d . . . . .
H46A H 0.763776 0.072761 0.479439 0.124 Uiso 1 1 calc R U . . .
H46B H 0.728339 0.009008 0.515613 0.124 Uiso 1 1 calc R U . . .
H46C H 0.710471 0.129816 0.492311 0.124 Uiso 1 1 calc R U . . .
C21 C 0.36275(19) 0.8462(6) 0.3691(2) 0.0758(18) Uani 1 1 d . . . . .
H21A H 0.361699 0.816979 0.338136 0.114 Uiso 1 1 calc R U . . .
H21B H 0.339616 0.913462 0.372293 0.114 Uiso 1 1 calc R U . . .
H21C H 0.352603 0.782633 0.389645 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C34 1.368(5) . ?
O1 C38 1.391(5) . ?
O2 C36 1.379(4) . ?
O2 C49 1.396(5) . ?
N2 C18 1.417(5) . ?
N2 C32 1.398(5) . ?
N2 C23 1.460(5) . ?
N1 C14 1.404(5) . ?
N1 C8 1.401(5) . ?
N1 C3 1.425(5) . ?
C33 C32 1.410(6) . ?
C33 C34 1.414(6) . ?
C33 B1 1.554(6) . ?
C14 C13 1.428(5) . ?
C14 C15 1.383(6) . ?
C8 C1 1.394(6) . ?
C8 C9 1.406(6) . ?
C18 C13 1.408(6) . ?
C18 C17 1.406(6) . ?
C35 C34 1.395(5) . ?
C35 C36 1.397(6) . ?
C35 B2 1.505(6) . ?
C32 C37 1.405(5) . ?
C13 B1 1.522(6) . ?
C38 C39 1.404(5) . ?
C38 C43 1.384(6) . ?
C23 C24 1.389(6) . ?
C23 C28 1.398(6) . ?
C48 C49 1.384(6) . ?
C48 C53 1.403(6) . ?
C48 B2 1.538(6) . ?
C36 C37 1.380(6) . ?
C16 C17 1.388(6) . ?
C16 C15 1.388(6) . ?
C16 C19 1.524(6) . ?
C37 H37 0.9500 . ?
C1 C2 1.449(6) . ?
C1 C12 1.385(6) . ?
C9 C10 1.408(6) . ?
C9 B1 1.550(6) . ?
C39 C40 1.416(6) . ?
C39 B2 1.537(6) . ?
C42 C41 1.406(6) . ?
C42 C43 1.387(6) . ?
C42 C44 1.528(6) . ?
C17 H17 0.9500 . ?
C3 C2 1.404(6) . ?
C3 C4 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(6) . ?
C24 C25 1.388(6) . ?
C24 C31 1.502(6) . ?
C49 C50 1.393(6) . ?
C54 C51 1.529(6) . ?
C54 C55 1.527(6) . ?
C54 C57 1.531(7) . ?
C54 C56 1.524(7) . ?
C51 C50 1.380(6) . ?
C51 C52 1.390(6) . ?
C2 C7 1.380(6) . ?
C50 H50 0.9500 . ?
C15 H15 0.9500 . ?
C28 C27 1.387(6) . ?
C28 C29 1.512(6) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.387(6) . ?
C26 C25 1.386(6) . ?
C26 C27 1.385(6) . ?
C26 C30 1.509(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C19 C20 1.526(7) . ?
C19 C22 1.518(7) . ?
C19 C21 1.534(7) . ?
C44 C45 1.531(6) . ?
C44 C47 1.517(7) . ?
C44 C46 1.516(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(6) . ?
C11 H11 0.9500 . ?
C52 H52 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.386(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C6 H6 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C34 O1 C38 123.0(3) . . ?
C36 O2 C49 121.5(3) . . ?
C18 N2 C23 117.5(3) . . ?
C32 N2 C18 123.3(3) . . ?
C32 N2 C23 117.8(3) . . ?
C14 N1 C3 129.9(4) . . ?
C8 N1 C14 122.2(3) . . ?
C8 N1 C3 107.5(3) . . ?
C32 C33 C34 113.7(3) . . ?
C32 C33 B1 118.9(4) . . ?
C34 C33 B1 127.4(4) . . ?
N1 C14 C13 117.0(4) . . ?
C15 C14 N1 121.3(4) . . ?
C15 C14 C13 121.7(4) . . ?
N1 C8 C9 125.3(4) . . ?
C1 C8 N1 109.5(4) . . ?
C1 C8 C9 125.2(4) . . ?
C13 C18 N2 119.7(4) . . ?
C17 C18 N2 118.0(4) . . ?
C17 C18 C13 122.4(4) . . ?
C34 C35 C36 114.6(4) . . ?
C34 C35 B2 123.6(4) . . ?
C36 C35 B2 121.8(4) . . ?
N2 C32 C33 121.2(3) . . ?
N2 C32 C37 116.0(4) . . ?
C37 C32 C33 122.9(4) . . ?
O1 C34 C33 115.1(3) . . ?
O1 C34 C35 118.6(4) . . ?
C35 C34 C33 126.2(4) . . ?
C14 C13 B1 123.0(4) . . ?
C18 C13 C14 115.6(4) . . ?
C18 C13 B1 121.3(4) . . ?
O1 C38 C39 123.4(4) . . ?
C43 C38 O1 112.5(3) . . ?
C43 C38 C39 124.1(4) . . ?
C24 C23 N2 120.6(4) . . ?
C24 C23 C28 122.3(4) . . ?
C28 C23 N2 117.2(4) . . ?
C49 C48 C53 113.4(4) . . ?
C49 C48 B2 119.4(4) . . ?
C53 C48 B2 127.1(4) . . ?
O2 C36 C35 120.9(4) . . ?
O2 C36 C37 115.1(4) . . ?
C37 C36 C35 123.9(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 C19 122.1(4) . . ?
C15 C16 C19 118.5(4) . . ?
C32 C37 H37 121.1 . . ?
C36 C37 C32 117.7(4) . . ?
C36 C37 H37 121.1 . . ?
C8 C1 C2 107.5(4) . . ?
C12 C1 C8 119.2(4) . . ?
C12 C1 C2 133.3(4) . . ?
C8 C9 C10 113.0(4) . . ?
C8 C9 B1 115.5(4) . . ?
C10 C9 B1 131.5(4) . . ?
C38 C39 C40 113.3(4) . . ?
C38 C39 B2 117.4(4) . . ?
C40 C39 B2 129.2(4) . . ?
C41 C42 C44 123.1(4) . . ?
C43 C42 C41 116.5(4) . . ?
C43 C42 C44 120.4(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 N1 108.6(4) . . ?
C4 C3 N1 131.2(4) . . ?
C4 C3 C2 120.2(4) . . ?
C39 C40 H40 118.4 . . ?
C41 C40 C39 123.3(4) . . ?
C41 C40 H40 118.4 . . ?
C23 C24 C31 121.8(4) . . ?
C25 C24 C23 117.2(4) . . ?
C25 C24 C31 121.0(4) . . ?
C48 C49 O2 122.8(4) . . ?
C48 C49 C50 124.6(4) . . ?
C50 C49 O2 112.6(4) . . ?
C51 C54 C57 111.9(4) . . ?
C55 C54 C51 111.4(4) . . ?
C55 C54 C57 107.4(4) . . ?
C56 C54 C51 108.2(4) . . ?
C56 C54 C55 109.0(5) . . ?
C56 C54 C57 108.8(4) . . ?
C50 C51 C54 122.6(4) . . ?
C50 C51 C52 116.7(4) . . ?
C52 C51 C54 120.6(4) . . ?
C3 C2 C1 107.0(4) . . ?
C7 C2 C1 132.4(5) . . ?
C7 C2 C3 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.7 . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C23 C28 C29 121.1(4) . . ?
C27 C28 C23 118.0(4) . . ?
C27 C28 C29 120.9(4) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 C42 121.8(4) . . ?
C40 C41 H41 119.1 . . ?
C38 C43 C42 121.0(4) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 H10 118.5 . . ?
C25 C26 C30 122.3(4) . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 C30 119.5(4) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H4 121.0 . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.6(4) . . ?
C26 C25 H25 118.7 . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C16 C19 C20 109.4(4) . . ?
C16 C19 C21 108.4(4) . . ?
C20 C19 C21 108.6(4) . . ?
C22 C19 C16 112.8(4) . . ?
C22 C19 C20 108.8(4) . . ?
C22 C19 C21 108.7(4) . . ?
C42 C44 C45 110.9(4) . . ?
C47 C44 C42 112.5(4) . . ?
C47 C44 C45 106.8(4) . . ?
C46 C44 C42 108.2(4) . . ?
C46 C44 C45 107.7(4) . . ?
C46 C44 C47 110.6(5) . . ?
C48 C53 H53 118.4 . . ?
C52 C53 C48 123.1(4) . . ?
C52 C53 H53 118.4 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C12 H12 121.1 . . ?
C1 C12 C11 117.9(4) . . ?
C11 C12 H12 121.1 . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(4) . . ?
C53 C52 H52 119.2 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C7 H7 120.3 . . ?
C2 C7 C6 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 B2 C48 113.6(4) . . ?
C35 B2 C39 113.8(4) . . ?
C39 B2 C48 132.5(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C13 B1 C33 114.3(4) . . ?
C13 B1 C9 114.9(4) . . ?
C9 B1 C33 130.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C38 C39 C40 -179.7(4) . . . . ?
O1 C38 C39 B2 1.1(6) . . . . ?
O1 C38 C43 C42 179.6(4) . . . . ?
O2 C36 C37 C32 179.4(4) . . . . ?
O2 C49 C50 C51 -175.5(4) . . . . ?
N2 C18 C13 C14 -178.9(3) . . . . ?
N2 C18 C13 B1 0.3(6) . . . . ?
N2 C18 C17 C16 175.3(4) . . . . ?
N2 C32 C37 C36 174.1(4) . . . . ?
N2 C23 C24 C25 -179.9(4) . . . . ?
N2 C23 C24 C31 1.2(6) . . . . ?
N2 C23 C28 C27 179.3(4) . . . . ?
N2 C23 C28 C29 -0.8(6) . . . . ?
N1 C14 C13 C18 -176.3(3) . . . . ?
N1 C14 C13 B1 4.6(6) . . . . ?
N1 C14 C15 C16 175.4(4) . . . . ?
N1 C8 C1 C2 -0.6(4) . . . . ?
N1 C8 C1 C12 178.6(4) . . . . ?
N1 C8 C9 C10 -176.0(4) . . . . ?
N1 C8 C9 B1 4.5(6) . . . . ?
N1 C3 C2 C1 0.7(4) . . . . ?
N1 C3 C2 C7 -179.0(4) . . . . ?
N1 C3 C4 C5 179.6(4) . . . . ?
C33 C32 C37 C36 -4.6(6) . . . . ?
C14 N1 C8 C1 -172.3(3) . . . . ?
C14 N1 C8 C9 9.2(6) . . . . ?
C14 N1 C3 C2 171.5(4) . . . . ?
C14 N1 C3 C4 -12.1(7) . . . . ?
C14 C13 B1 C33 -173.6(4) . . . . ?
C14 C13 B1 C9 8.1(6) . . . . ?
C8 N1 C14 C13 -13.6(5) . . . . ?
C8 N1 C14 C15 165.8(4) . . . . ?
C8 N1 C3 C2 -1.1(4) . . . . ?
C8 N1 C3 C4 175.3(4) . . . . ?
C8 C1 C2 C3 -0.1(4) . . . . ?
C8 C1 C2 C7 179.6(4) . . . . ?
C8 C1 C12 C11 -1.4(6) . . . . ?
C8 C9 C10 C11 -4.7(6) . . . . ?
C8 C9 B1 C33 169.9(4) . . . . ?
C8 C9 B1 C13 -12.2(5) . . . . ?
C18 N2 C32 C33 -4.4(6) . . . . ?
C18 N2 C32 C37 176.9(4) . . . . ?
C18 N2 C23 C24 -92.0(5) . . . . ?
C18 N2 C23 C28 88.7(4) . . . . ?
C18 C13 B1 C33 7.3(6) . . . . ?
C18 C13 B1 C9 -171.0(4) . . . . ?
C35 C36 C37 C32 -4.1(7) . . . . ?
C32 N2 C18 C13 -2.4(6) . . . . ?
C32 N2 C18 C17 178.6(4) . . . . ?
C32 N2 C23 C24 101.0(4) . . . . ?
C32 N2 C23 C28 -78.3(5) . . . . ?
C32 C33 C34 O1 167.9(3) . . . . ?
C32 C33 C34 C35 -8.6(6) . . . . ?
C32 C33 B1 C13 -13.5(5) . . . . ?
C32 C33 B1 C9 164.5(4) . . . . ?
C34 O1 C38 C39 0.8(6) . . . . ?
C34 O1 C38 C43 -179.8(4) . . . . ?
C34 C33 C32 N2 -168.4(4) . . . . ?
C34 C33 C32 C37 10.2(6) . . . . ?
C34 C33 B1 C13 167.5(4) . . . . ?
C34 C33 B1 C9 -14.6(7) . . . . ?
C34 C35 C36 O2 -178.0(4) . . . . ?
C34 C35 C36 C37 5.7(6) . . . . ?
C34 C35 B2 C48 178.2(4) . . . . ?
C34 C35 B2 C39 -2.5(6) . . . . ?
C13 C14 C15 C16 -5.3(6) . . . . ?
C13 C18 C17 C16 -3.7(6) . . . . ?
C38 O1 C34 C33 179.6(4) . . . . ?
C38 O1 C34 C35 -3.5(6) . . . . ?
C38 C39 C40 C41 -0.3(6) . . . . ?
C38 C39 B2 C35 -0.3(6) . . . . ?
C38 C39 B2 C48 178.9(4) . . . . ?
C23 N2 C18 C13 -168.6(3) . . . . ?
C23 N2 C18 C17 12.4(5) . . . . ?
C23 N2 C32 C33 161.8(4) . . . . ?
C23 N2 C32 C37 -16.9(5) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
C23 C28 C27 C26 -0.3(7) . . . . ?
C48 C49 C50 C51 3.5(7) . . . . ?
C48 C53 C52 C51 1.3(8) . . . . ?
C36 O2 C49 C48 0.4(6) . . . . ?
C36 O2 C49 C50 179.4(4) . . . . ?
C36 C35 C34 O1 -175.3(4) . . . . ?
C36 C35 C34 C33 1.1(6) . . . . ?
C36 C35 B2 C48 -2.1(6) . . . . ?
C36 C35 B2 C39 177.2(4) . . . . ?
C1 C8 C9 C10 5.7(6) . . . . ?
C1 C8 C9 B1 -173.8(4) . . . . ?
C1 C2 C7 C6 179.4(4) . . . . ?
C1 C12 C11 C10 2.3(7) . . . . ?
C9 C8 C1 C2 177.9(4) . . . . ?
C9 C8 C1 C12 -2.9(6) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C39 C38 C43 C42 -1.0(7) . . . . ?
C39 C40 C41 C42 -0.3(7) . . . . ?
C17 C18 C13 C14 0.1(6) . . . . ?
C17 C18 C13 B1 179.3(4) . . . . ?
C17 C16 C15 C14 1.5(6) . . . . ?
C17 C16 C19 C20 -125.6(5) . . . . ?
C17 C16 C19 C22 -4.3(6) . . . . ?
C17 C16 C19 C21 116.1(5) . . . . ?
C3 N1 C14 C13 174.7(4) . . . . ?
C3 N1 C14 C15 -5.9(6) . . . . ?
C3 N1 C8 C1 1.1(4) . . . . ?
C3 N1 C8 C9 -177.4(4) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C40 C39 B2 C35 -179.4(4) . . . . ?
C40 C39 B2 C48 -0.1(8) . . . . ?
C24 C23 C28 C27 0.0(6) . . . . ?
C24 C23 C28 C29 179.9(4) . . . . ?
C49 O2 C36 C35 -1.4(6) . . . . ?
C49 O2 C36 C37 175.3(4) . . . . ?
C49 C48 C53 C52 -0.6(7) . . . . ?
C49 C48 B2 C35 1.2(6) . . . . ?
C49 C48 B2 C39 -178.0(4) . . . . ?
C54 C51 C50 C49 173.3(4) . . . . ?
C54 C51 C52 C53 -175.6(5) . . . . ?
C2 C1 C12 C11 177.6(4) . . . . ?
C2 C3 C4 C5 -4.3(6) . . . . ?
C2 C7 C6 C5 -1.8(7) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
C15 C14 C13 C18 4.4(6) . . . . ?
C15 C14 C13 B1 -174.8(4) . . . . ?
C15 C16 C17 C18 2.9(6) . . . . ?
C15 C16 C19 C20 55.5(6) . . . . ?
C15 C16 C19 C22 176.8(4) . . . . ?
C15 C16 C19 C21 -62.8(5) . . . . ?
C28 C23 C24 C25 -0.6(6) . . . . ?
C28 C23 C24 C31 -179.5(4) . . . . ?
C41 C42 C43 C38 0.3(6) . . . . ?
C41 C42 C44 C45 -142.6(5) . . . . ?
C41 C42 C44 C47 -23.1(7) . . . . ?
C41 C42 C44 C46 99.4(6) . . . . ?
C43 C38 C39 C40 1.0(6) . . . . ?
C43 C38 C39 B2 -178.3(4) . . . . ?
C43 C42 C41 C40 0.3(7) . . . . ?
C43 C42 C44 C45 39.3(6) . . . . ?
C43 C42 C44 C47 158.9(5) . . . . ?
C43 C42 C44 C46 -78.6(6) . . . . ?
C10 C9 B1 C33 -9.5(7) . . . . ?
C10 C9 B1 C13 168.4(4) . . . . ?
C4 C3 C2 C1 -176.1(4) . . . . ?
C4 C3 C2 C7 4.2(6) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C27 C26 C25 C24 -1.9(7) . . . . ?
C19 C16 C17 C18 -176.0(4) . . . . ?
C19 C16 C15 C14 -179.6(4) . . . . ?
C44 C42 C41 C40 -177.8(4) . . . . ?
C44 C42 C43 C38 178.5(4) . . . . ?
C53 C48 C49 O2 177.1(4) . . . . ?
C53 C48 C49 C50 -1.8(7) . . . . ?
C53 C48 B2 C35 -175.9(4) . . . . ?
C53 C48 B2 C39 4.9(8) . . . . ?
C12 C1 C2 C3 -179.2(4) . . . . ?
C12 C1 C2 C7 0.5(8) . . . . ?
C52 C51 C50 C49 -2.6(7) . . . . ?
C31 C24 C25 C26 -179.6(4) . . . . ?
C29 C28 C27 C26 179.8(4) . . . . ?
C30 C26 C25 C24 176.9(4) . . . . ?
C30 C26 C27 C28 -177.6(4) . . . . ?
B2 C35 C34 O1 4.4(6) . . . . ?
B2 C35 C34 C33 -179.2(4) . . . . ?
B2 C35 C36 O2 2.3(6) . . . . ?
B2 C35 C36 C37 -174.0(4) . . . . ?
B2 C48 C49 O2 -0.4(6) . . . . ?
B2 C48 C49 C50 -179.3(4) . . . . ?
B2 C48 C53 C52 176.7(5) . . . . ?
B2 C39 C40 C41 178.8(4) . . . . ?
B1 C33 C32 N2 12.4(6) . . . . ?
B1 C33 C32 C37 -168.9(4) . . . . ?
B1 C33 C34 O1 -13.0(6) . . . . ?
B1 C33 C34 C35 170.5(4) . . . . ?
B1 C9 C10 C11 174.7(4) . . . . ?
C55 C54 C51 C50 139.1(5) . . . . ?
C55 C54 C51 C52 -45.2(6) . . . . ?
C57 C54 C51 C50 18.8(6) . . . . ?
C57 C54 C51 C52 -165.5(4) . . . . ?
C56 C54 C51 C50 -101.1(5) . . . . ?
C56 C54 C51 C52 74.6(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
