# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_OBN-1
_database_code_depnum_ccdc_archive 'CCDC 2348522'
loop_
_audit_author_name
_audit_author_address
'Wenkun Han'
;Jilin OLed Materials Tech Co Ltd
China
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        OBN-1
_chemical_formula_moiety         '2(C64 H56 B N3 O3)'
_chemical_formula_sum            'C128 H112 B2 N6 O6'
_chemical_formula_weight         1851.85
_chemical_absolute_configuration unk
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.7940(11)
_cell_length_b                   9.8202(5)
_cell_length_c                   28.0090(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.854(5)
_cell_angle_gamma                90
_cell_volume                     5120.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2946
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.1030
_cell_measurement_theta_min      2.3040
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_preparation       recrystallization
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22466
_diffrn_reflns_point_group_measured_fraction_full 0.753
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.026
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00   5.00   1.00    6.35    --  -41.61  38.00 120.00   65
  2  ω    -66.00 -37.00   1.00    6.35    --  -41.61  38.00-120.00   29
  3  ω    -54.00  33.00   1.00    6.35    --  -41.61  38.00 -30.00   87
  4  ω      3.00  28.00   1.00    6.35    --  -41.61  38.00-120.00   25
  5  ω     39.00  71.00   1.00    6.35    --   41.61-125.00  30.00   32
  6  ω    138.00 165.00   1.00   50.40    --  105.20 125.00  30.00   27
  7  ω     82.00 177.00   1.00   50.40    --  105.20  61.00   0.00   95
  8  ω    105.00 175.00   1.00   50.40    --  105.20  45.00 -90.00   70
  9  ω    119.00 178.00   1.00   50.40    --  105.20 125.00 150.00   59
 10  ω    135.00 160.00   1.00   50.40    --  105.20  77.00-150.00   25
 11  ω    104.00 177.00   1.00   50.40    --  105.20  77.00 -60.00   73
 12  ω     35.00 124.00   1.00   50.40    --  105.20 -45.00-150.00   89
 13  ω     67.00  97.00   1.00   50.40    --  105.20 -94.00 -60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0461198000
_diffrn_orient_matrix_UB_12      -0.0922116000
_diffrn_orient_matrix_UB_13      0.0280789000
_diffrn_orient_matrix_UB_21      -0.0021138000
_diffrn_orient_matrix_UB_22      0.1125961000
_diffrn_orient_matrix_UB_23      0.0380839000
_diffrn_orient_matrix_UB_31      -0.0686265000
_diffrn_orient_matrix_UB_32      0.0584145000
_diffrn_orient_matrix_UB_33      -0.0291202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.397
_reflns_Friedel_fraction_full    0.474
_reflns_Friedel_fraction_max     0.437
_reflns_number_gt                9894
_reflns_number_total             14760
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.022
_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)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1464
_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
 C103-C105 \\sim C103-C59
 with sigma of 0.02
 C103-C104 \\sim C103-C1A
 with sigma of 0.02
 C103-C106 \\sim C103-C1B
 with sigma of 0.02
 C49-C51 \\sim C49-C51A
 with sigma of 0.02
 C49-C48 \\sim C49-C48A
 with sigma of 0.02
 C49-C50 \\sim C49-C50A
 with sigma of 0.02
 C50A-C48A \\sim C51A-C50A \\sim C51A-C48A
 with sigma of 0.02
 C48A-C46 \\sim C51A-C46 \\sim C50A-C46
 with sigma of 0.02
 C94-C95 \\sim C94-C95A
 with sigma of 0.02
 C94-C93 \\sim C94-C93A
 with sigma of 0.02
 C94-C96 \\sim C94-C96A
 with sigma of 0.02
 C95A-C90 \\sim C96A-C90 \\sim C93A-C90
 with sigma of 0.02
 C96A-C95A \\sim C95A-C93A \\sim C96A-C93A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C104, C105, C106, C5, C103, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1A, C59, C103, C1B, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C106, C105, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C106, C105, C103, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C59, C1B, C1A, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C51A, C49, C48A, C50A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C51, C48, C50, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C50, C51, C49, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C93A, C96A, C95A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C95, C96, C93, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, C95A, C93A, C96A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(C105)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C104)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(1)
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=
 Sof(H51F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(2)
 Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C96A)=Sof(H96D)=Sof(H96E)=
 Sof(H96F)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(3)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C75(H75), C13(H13), C57(H57), C92(H92), C91(H91),
 C38(H38), C77(H77), C35(H35), C89(H89), C123(H123), C37(H37), C69(H69),
 C83(H83), C32(H32), C108(H108), C34(H34), C98(H98), C101(H101), C99(H99),
 C124(H124), C14(H14), C112(H112), C86(H86), C88(H88), C68(H68), C29(H29),
 C102(H102), C120(H120), C85(H85), C53(H53), C47(H47), C121(H121), C10(H10),
 C64(H64), C84(H84), C30(H30), C42(H42), C54(H54), C45(H45), C109(H109),
 C66(H66), C67(H67), C31(H31), C63(H63), C117(H117), C118(H118), C44(H44),
 C11(H11), C6(H6), C3(H3), C62(H62), C2(H2), C61(H61), C1(H1), C116(H116),
 C115(H115)
5.b Idealised Me refined as rotating group:
 C129(H12J,H12K,H12L), C40(H40A,H40B,H40C), C17(H17A,H17B,H17C), C126(H12A,
 H12B,H12C), C127(H12D,H12E,H12F), C41(H41A,H41B,H41C), C105(H10A,H10B,H10C),
 C48(H48A,H48B,H48C), C18(H18A,H18B,H18C), C93(H93A,H93B,H93C), C51(H51A,H51B,
 H51C), C16(H16A,H16B,H16C), C128(H12G,H12H,H12I), C104(H10D,H10E,H10F),
 C50(H50A,H50B,H50C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C106(H10G,H10H,
 H10I), C59(H59A,H59B,H59C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC),
 C48A(H48D,H48E,H48F), C51A(H51D,H51E,H51F), C50A(H50D,H50E,H50F), C95A(H95D,
 H95E,H95F), C96A(H96D,H96E,H96F), C93A(H93D,H93E,H93F)
;
_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 0.22659(17) 0.9057(4) 0.68201(11) 0.0575(9) Uani 1 1 d . . . . .
O2 O 0.40044(17) 0.8808(4) 0.65070(11) 0.0588(9) Uani 1 1 d . . . . .
O6 O 0.29211(19) 0.1016(4) -0.17997(12) 0.0599(9) Uani 1 1 d . . . . .
O5 O 0.11797(18) 0.1322(4) -0.14871(12) 0.0640(10) Uani 1 1 d . . . . .
N6 N 0.12030(18) 0.8527(4) 0.56677(12) 0.0440(9) Uani 1 1 d . . . . .
N3 N 0.39884(19) 0.1428(4) -0.06441(12) 0.0445(9) Uani 1 1 d . . . . .
O3 O 0.3318(2) 0.7282(4) 0.25621(13) 0.0712(10) Uani 1 1 d . . . . .
O4 O 0.2084(2) 0.5002(5) 0.22198(14) 0.0745(11) Uani 1 1 d . . . . .
N2 N 0.3615(2) 0.2034(5) 0.10229(13) 0.0511(10) Uani 1 1 d . . . . .
N4 N 0.1583(2) 0.8034(5) 0.39965(12) 0.0503(10) Uani 1 1 d . . . . .
N5 N 0.36080(19) 0.8793(5) 0.52184(13) 0.0494(9) Uani 1 1 d . . . . .
N1 N 0.15707(19) 0.1591(5) -0.02005(13) 0.0515(10) Uani 1 1 d . . . . .
C33 C 0.4748(2) 0.1490(5) -0.04933(15) 0.0457(10) Uani 1 1 d . . . . .
C78 C 0.1670(2) 0.8505(5) 0.53177(15) 0.0407(9) Uani 1 1 d . . . . .
C73 C 0.2416(2) 0.8654(5) 0.54685(15) 0.0423(10) Uani 1 1 d . . . . .
C80 C 0.1454(2) 0.8711(5) 0.61541(15) 0.0451(10) Uani 1 1 d . . . . .
C76 C 0.1859(2) 0.8317(5) 0.44821(16) 0.0462(10) Uani 1 1 d . . . . .
C74 C 0.2859(2) 0.8663(5) 0.50943(15) 0.0437(10) Uani 1 1 d . . . . .
C22 C 0.3801(2) 0.1685(5) 0.01916(15) 0.0449(10) Uani 1 1 d . . . . .
H22 H 0.429560 0.169798 0.028356 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3347(2) 0.1815(5) 0.05333(15) 0.0450(10) Uani 1 1 d . . . . .
C79 C 0.2172(2) 0.8864(5) 0.63183(15) 0.0483(11) Uani 1 1 d . . . . .
C90 C -0.1043(2) 0.8403(6) 0.52241(17) 0.0519(12) Uani 1 1 d D . . . .
C107 C 0.2037(3) 0.7789(5) 0.36374(16) 0.0500(11) Uani 1 1 d . . . . .
C71 C 0.3925(2) 0.8819(5) 0.56947(16) 0.0487(11) Uani 1 1 d . . . . .
C87 C 0.0430(2) 0.8482(5) 0.55258(15) 0.0420(10) Uani 1 1 d . . . . .
C65 C 0.4690(2) 0.8765(6) 0.63840(18) 0.0563(12) Uani 1 1 d . . . . .
C21 C 0.3519(2) 0.1531(5) -0.02988(16) 0.0431(10) Uani 1 1 d . . . . .
C20 C 0.2764(2) 0.1493(5) -0.04450(16) 0.0433(10) Uani 1 1 d . . . . .
C43 C 0.4343(2) 0.1756(5) 0.12117(15) 0.0458(10) Uani 1 1 d . . . . .
C24 C 0.2602(2) 0.1753(5) 0.04056(16) 0.0483(11) Uani 1 1 d . . . . .
H24 H 0.229853 0.180575 0.064111 0.058 Uiso 1 1 calc R U . . .
C70 C 0.4684(2) 0.8788(5) 0.58878(18) 0.0516(11) Uani 1 1 d . . . . .
C26 C 0.3730(3) 0.1274(5) -0.11323(16) 0.0471(11) Uani 1 1 d . . . . .
C75 C 0.2584(2) 0.8550(5) 0.46100(16) 0.0473(11) Uani 1 1 d . . . . .
H75 H 0.288503 0.863055 0.437426 0.057 Uiso 1 1 calc R U . . .
C81 C 0.1064(2) 0.8784(5) 0.65637(16) 0.0459(10) Uani 1 1 d . . . . .
C19 C 0.2320(2) 0.1611(5) -0.00755(16) 0.0468(10) Uani 1 1 d . . . . .
C13 C 0.0365(3) 0.0380(6) 0.0653(2) 0.0614(14) Uani 1 1 d . . . . .
H13 H 0.018645 -0.044700 0.074652 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1107(2) 0.1601(5) 0.01675(17) 0.0504(11) Uani 1 1 d . . . . .
C27 C 0.4126(3) 0.1200(5) -0.15387(18) 0.0534(12) Uani 1 1 d . . . . .
C52 C 0.3210(2) 0.2801(6) 0.13267(16) 0.0519(12) Uani 1 1 d . . . . .
C111 C 0.2315(3) 0.8144(5) 0.28312(16) 0.0510(11) Uani 1 1 d . . . . .
C97 C 0.0836(2) 0.8245(5) 0.38226(16) 0.0476(11) Uani 1 1 d . . . . .
C28 C 0.3590(3) 0.1013(6) -0.19310(18) 0.0581(13) Uani 1 1 d . . . . .
C57 C 0.3097(3) 0.2294(6) 0.17679(17) 0.0542(12) Uani 1 1 d . . . . .
H57 H 0.327485 0.144574 0.187241 0.065 Uiso 1 1 calc R U . . .
C92 C 0.0092(2) 0.7252(5) 0.54261(17) 0.0492(11) Uani 1 1 d . . . . .
H92 H 0.035507 0.644674 0.546056 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3011(3) 0.1172(5) -0.12962(16) 0.0492(11) Uani 1 1 d . . . . .
C91 C -0.0638(3) 0.7215(5) 0.52749(19) 0.0536(12) Uani 1 1 d . . . . .
H91 H -0.086267 0.638101 0.520569 0.064 Uiso 1 1 calc R U . . .
C82 C 0.1590(3) 0.9009(5) 0.69551(16) 0.0504(11) Uani 1 1 d . . . . .
C100 C -0.0576(3) 0.8685(6) 0.33764(18) 0.0571(12) Uani 1 1 d . . . . .
C8 C 0.1649(3) 0.1360(6) -0.10489(17) 0.0555(13) Uani 1 1 d . . . . .
C56 C 0.2707(3) 0.3092(6) 0.20554(17) 0.0541(12) Uani 1 1 d . . . . .
C7 C 0.1256(2) 0.1485(5) -0.06782(18) 0.0518(11) Uani 1 1 d . . . . .
C38 C 0.5139(3) 0.0322(5) -0.04007(18) 0.0509(12) Uani 1 1 d . . . . .
H38 H 0.491777 -0.051898 -0.046283 0.061 Uiso 1 1 calc R U . . .
C77 C 0.1392(2) 0.8327(5) 0.48303(15) 0.0429(10) Uani 1 1 d . . . . .
H77 H 0.090052 0.821710 0.473972 0.051 Uiso 1 1 calc R U . . .
C72 C 0.3533(2) 0.8841(6) 0.60688(16) 0.0511(11) Uani 1 1 d . . . . .
C35 C 0.5810(3) 0.2798(5) -0.02477(18) 0.0529(12) Uani 1 1 d . . . . .
H35 H 0.603569 0.364163 -0.021140 0.063 Uiso 1 1 calc R U . . .
C89 C -0.0695(3) 0.9619(5) 0.5345(2) 0.0547(12) Uani 1 1 d . . . . .
H89 H -0.095895 1.042302 0.533028 0.066 Uiso 1 1 calc R U . . .
C123 C 0.4779(3) 0.7604(5) 0.43338(19) 0.0582(13) Uani 1 1 d . . . . .
H123 H 0.494622 0.678263 0.422672 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5864(3) 0.0379(5) -0.02142(19) 0.0538(12) Uani 1 1 d . . . . .
H37 H 0.612307 -0.042336 -0.015048 0.065 Uiso 1 1 calc R U . . .
C69 C 0.5340(3) 0.8746(6) 0.5705(2) 0.0612(13) Uani 1 1 d . . . . .
H69 H 0.535684 0.878498 0.537454 0.073 Uiso 1 1 calc R U . . .
C83 C 0.1460(3) 0.9196(6) 0.74237(17) 0.0594(13) Uani 1 1 d . . . . .
H83 H 0.182521 0.938784 0.767319 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4840(3) 0.1266(5) -0.16215(18) 0.0557(12) Uani 1 1 d . . . . .
H32 H 0.520862 0.139802 -0.136839 0.067 Uiso 1 1 calc R U . . .
C110 C 0.2922(3) 0.7374(6) 0.29464(17) 0.0571(12) Uani 1 1 d . . . . .
C12 C 0.0170(3) 0.1565(6) 0.08592(19) 0.0578(13) Uani 1 1 d . . . . .
C108 C 0.2638(3) 0.6944(5) 0.37240(17) 0.0554(12) Uani 1 1 d . . . . .
H108 H 0.273315 0.649870 0.401888 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5084(3) 0.2738(5) -0.04264(17) 0.0506(12) Uani 1 1 d . . . . .
H34 H 0.482608 0.353551 -0.050081 0.061 Uiso 1 1 calc R U . . .
C98 C 0.0537(3) 0.9526(6) 0.38123(19) 0.0597(14) Uani 1 1 d . . . . .
H98 H 0.080131 1.025271 0.395700 0.072 Uiso 1 1 calc R U . . .
C119 C 0.4068(2) 0.8798(5) 0.48430(17) 0.0492(11) Uani 1 1 d . . . . .
C46 C 0.5737(3) 0.1212(6) 0.16698(19) 0.0554(13) Uani 1 1 d D . . . .
C101 C -0.0269(3) 0.7387(5) 0.3403(2) 0.0582(13) Uani 1 1 d . . . . .
H101 H -0.053806 0.665070 0.327069 0.070 Uiso 1 1 calc R U . . .
C99 C -0.0159(3) 0.9731(6) 0.3585(2) 0.0631(14) Uani 1 1 d . . . . .
H99 H -0.034895 1.060689 0.357424 0.076 Uiso 1 1 calc R U . . .
C124 C 0.4314(3) 0.7589(5) 0.4685(2) 0.0578(13) Uani 1 1 d . . . . .
H124 H 0.417403 0.676813 0.480843 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0831(3) 0.0398(6) 0.03034(19) 0.0579(13) Uani 1 1 d . . . . .
H14 H 0.095290 -0.041204 0.016318 0.070 Uiso 1 1 calc R U . . .
C122 C 0.4994(3) 0.8799(6) 0.41447(18) 0.0557(12) Uani 1 1 d . . . . .
C36 C 0.6206(2) 0.1635(5) -0.01224(17) 0.0490(11) Uani 1 1 d . . . . .
C112 C 0.1869(2) 0.8382(5) 0.31843(16) 0.0496(11) Uani 1 1 d . . . . .
H112 H 0.146498 0.893186 0.311689 0.060 Uiso 1 1 calc R U . . .
C113 C 0.2315(3) 0.8585(6) 0.23373(17) 0.0569(12) Uani 1 1 d . . . . .
C86 C 0.0352(2) 0.8647(5) 0.66540(17) 0.0523(11) Uani 1 1 d . . . . .
H86 H -0.001490 0.846268 0.640441 0.063 Uiso 1 1 calc R U . . .
C88 C 0.0046(3) 0.9662(5) 0.54904(18) 0.0516(12) Uani 1 1 d . . . . .
H88 H 0.027495 1.049120 0.556220 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6977(3) 0.1758(6) 0.01318(18) 0.0590(13) Uani 1 1 d . . . . .
C60 C 0.2076(3) 0.4098(7) 0.2590(2) 0.0669(15) Uani 1 1 d . . . . .
C68 C 0.5959(3) 0.8645(6) 0.6028(2) 0.0705(16) Uani 1 1 d . . . . .
H68 H 0.639923 0.860569 0.591203 0.085 Uiso 1 1 calc R U . . .
C29 C 0.3735(4) 0.0861(7) -0.2402(2) 0.0681(16) Uani 1 1 d . . . . .
H29 H 0.336955 0.072836 -0.265669 0.082 Uiso 1 1 calc R U . . .
C102 C 0.0423(3) 0.7175(6) 0.36220(17) 0.0542(12) Uani 1 1 d . . . . .
H102 H 0.061480 0.630078 0.363474 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0506(2) 0.1529(6) -0.08709(19) 0.0547(12) Uani 1 1 d . . . . .
C120 C 0.4264(3) 0.9994(5) 0.4657(2) 0.0580(13) Uani 1 1 d . . . . .
H120 H 0.408790 1.081036 0.476191 0.070 Uiso 1 1 calc R U . . .
C55 C 0.2461(3) 0.4365(6) 0.18885(19) 0.0607(13) Uani 1 1 d . . . . .
C114 C 0.2934(3) 0.8039(6) 0.21982(19) 0.0656(14) Uani 1 1 d . . . . .
C58 C 0.2448(3) 0.2918(6) 0.25189(17) 0.0579(13) Uani 1 1 d . . . . .
C85 C 0.0207(3) 0.8790(7) 0.71221(18) 0.0653(14) Uani 1 1 d . . . . .
H85 H -0.026145 0.869237 0.718864 0.078 Uiso 1 1 calc R U . . .
C94 C -0.1844(3) 0.8372(7) 0.5014(2) 0.0691(13) Uani 1 1 d D . . . .
C53 C 0.2957(3) 0.4104(6) 0.11779(18) 0.0612(13) Uani 1 1 d . . . . .
H53 H 0.305246 0.443641 0.088215 0.073 Uiso 1 1 calc R U . . .
C47 C 0.5303(3) 0.0196(6) 0.1444(2) 0.0658(15) Uani 1 1 d . . . . .
H47 H 0.547983 -0.068763 0.144212 0.079 Uiso 1 1 calc R U . . .
C121 C 0.4726(3) 1.0002(6) 0.4312(2) 0.0635(14) Uani 1 1 d . . . . .
H121 H 0.485926 1.082980 0.418945 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0922(3) 0.2797(6) 0.0374(2) 0.0626(14) Uani 1 1 d . . . . .
H10 H 0.110295 0.362209 0.028000 0.075 Uiso 1 1 calc R U . . .
C64 C 0.2499(3) 0.1906(7) 0.2865(2) 0.0747(16) Uani 1 1 d . . . . .
H64 H 0.274978 0.110728 0.282444 0.090 Uiso 1 1 calc R U . . .
C84 C 0.0758(3) 0.9081(6) 0.74969(19) 0.0662(15) Uani 1 1 d . . . . .
H84 H 0.064209 0.920023 0.780664 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4443(4) 0.0917(7) -0.2472(2) 0.0724(16) Uani 1 1 d . . . . .
H30 H 0.456082 0.081019 -0.278193 0.087 Uiso 1 1 calc R U . . .
C42 C 0.4616(3) 0.0458(6) 0.1224(2) 0.0613(14) Uani 1 1 d . . . . .
H42 H 0.433478 -0.025110 0.108179 0.074 Uiso 1 1 calc R U . . .
C54 C 0.2572(3) 0.4907(6) 0.1458(2) 0.0703(16) Uani 1 1 d . . . . .
H54 H 0.240091 0.576319 0.135825 0.084 Uiso 1 1 calc R U . . .
C45 C 0.5467(3) 0.2491(6) 0.1655(2) 0.0716(17) Uani 1 1 d . . . . .
H45 H 0.574718 0.319809 0.179900 0.086 Uiso 1 1 calc R U . . .
C109 C 0.3097(3) 0.6750(6) 0.33823(18) 0.0636(13) Uani 1 1 d . . . . .
H109 H 0.350747 0.621663 0.344741 0.076 Uiso 1 1 calc R U . . .
C66 C 0.5306(3) 0.8659(7) 0.6710(2) 0.0713(16) Uani 1 1 d . . . . .
H66 H 0.529252 0.862903 0.704007 0.086 Uiso 1 1 calc R U . . .
C67 C 0.5944(3) 0.8601(7) 0.6519(2) 0.0767(18) Uani 1 1 d . . . . .
H67 H 0.637341 0.853094 0.672615 0.092 Uiso 1 1 calc R U . . .
C31 C 0.4986(3) 0.1131(6) -0.2091(2) 0.0696(15) Uani 1 1 d . . . . .
H31 H 0.545978 0.118412 -0.215189 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2164(4) 0.2104(8) 0.3279(2) 0.085(2) Uani 1 1 d . . . . .
H63 H 0.218169 0.142641 0.351247 0.102 Uiso 1 1 calc R U . . .
C5 C 0.0502(3) 0.1426(6) -0.1364(2) 0.0613(14) Uani 1 1 d . . . . .
C15 C -0.0321(3) 0.1561(7) 0.1256(2) 0.0761(17) Uani 1 1 d . . . . .
C117 C 0.2050(4) 0.9548(7) 0.1552(2) 0.0790(19) Uani 1 1 d . . . . .
H117 H 0.175336 1.005457 0.132588 0.095 Uiso 1 1 calc R U . . .
C118 C 0.1864(3) 0.9354(6) 0.20104(18) 0.0689(15) Uani 1 1 d . . . . .
H118 H 0.144489 0.973155 0.209555 0.083 Uiso 1 1 calc R U . . .
C44 C 0.4774(3) 0.2767(6) 0.1427(2) 0.0710(16) Uani 1 1 d . . . . .
H44 H 0.460200 0.365528 0.142192 0.085 Uiso 1 1 calc R U . . .
C103 C -0.1308(3) 0.8965(7) 0.3079(2) 0.0779(15) Uani 1 1 d D . . . .
C11 C 0.0466(3) 0.2769(6) 0.0719(2) 0.0686(15) Uani 1 1 d . . . . .
H11 H 0.035449 0.358131 0.086296 0.082 Uiso 1 1 calc R U . . .
C6 C -0.0117(3) 0.1475(7) -0.1697(2) 0.0718(17) Uani 1 1 d . . . . .
H6 H -0.010105 0.142500 -0.202677 0.086 Uiso 1 1 calc R U . . .
C125 C 0.5478(3) 0.8816(7) 0.3750(2) 0.0689(15) Uani 1 1 d . . . . .
B1 B 0.2452(3) 0.1315(6) -0.09737(19) 0.0504(13) Uani 1 1 d . . . . .
C3 C -0.0155(3) 0.1659(6) -0.0694(2) 0.0663(15) Uani 1 1 d . . . . .
H3 H -0.017300 0.172559 -0.036455 0.080 Uiso 1 1 calc R U . . .
C129 C 0.7314(4) 0.0373(8) 0.0263(3) 0.088(2) Uani 1 1 d . . . . .
H12J H 0.702050 -0.011745 0.045953 0.132 Uiso 1 1 calc R U . . .
H12K H 0.778528 0.049863 0.043916 0.132 Uiso 1 1 calc R U . . .
H12L H 0.734981 -0.013405 -0.002536 0.132 Uiso 1 1 calc R U . . .
C49 C 0.6475(3) 0.0882(7) 0.1957(2) 0.0726(14) Uani 1 1 d D . . . .
C40 C 0.6959(3) 0.2580(8) 0.0593(2) 0.085(2) Uani 1 1 d . . . . .
H40A H 0.682404 0.350249 0.051144 0.127 Uiso 1 1 calc R U . . .
H40B H 0.742642 0.256907 0.078077 0.127 Uiso 1 1 calc R U . . .
H40C H 0.661595 0.218496 0.077653 0.127 Uiso 1 1 calc R U . . .
C62 C 0.1807(4) 0.3316(9) 0.3338(2) 0.094(2) Uani 1 1 d . . . . .
H62 H 0.159398 0.344068 0.361591 0.113 Uiso 1 1 calc R U . . .
C2 C -0.0775(3) 0.1686(7) -0.1017(3) 0.0800(19) Uani 1 1 d . . . . .
H2 H -0.121697 0.176209 -0.090495 0.096 Uiso 1 1 calc R U . . .
C61 C 0.1757(3) 0.4338(8) 0.3000(2) 0.084(2) Uani 1 1 d . . . . .
H61 H 0.152042 0.515121 0.304466 0.100 Uiso 1 1 calc R U . . .
C1 C -0.0751(3) 0.1600(7) -0.1514(3) 0.0797(18) Uani 1 1 d . . . . .
H1 H -0.117836 0.162945 -0.172506 0.096 Uiso 1 1 calc R U . . .
B2 B 0.2732(3) 0.8807(6) 0.59964(18) 0.0479(12) Uani 1 1 d . . . . .
C116 C 0.2678(4) 0.8990(7) 0.1433(2) 0.0831(19) Uani 1 1 d . . . . .
H116 H 0.279203 0.913342 0.112455 0.100 Uiso 1 1 calc R U . . .
C17 C -0.0887(3) 0.2684(8) 0.1158(3) 0.087(2) Uani 1 1 d . . . . .
H17A H -0.065384 0.355399 0.116328 0.130 Uiso 1 1 calc R U . . .
H17B H -0.119906 0.266023 0.140266 0.130 Uiso 1 1 calc R U . . .
H17C H -0.116410 0.254053 0.084822 0.130 Uiso 1 1 calc R U . . .
C115 C 0.3138(4) 0.8234(7) 0.1750(2) 0.0797(18) Uani 1 1 d . . . . .
H115 H 0.356250 0.787467 0.166668 0.096 Uiso 1 1 calc R U . . .
C126 C 0.5987(4) 1.0038(9) 0.3805(3) 0.104(3) Uani 1 1 d . . . . .
H12A H 0.622528 1.007926 0.413066 0.156 Uiso 1 1 calc R U . . .
H12B H 0.571812 1.085972 0.373096 0.156 Uiso 1 1 calc R U . . .
H12C H 0.633822 0.994152 0.358847 0.156 Uiso 1 1 calc R U . . .
C127 C 0.5946(4) 0.7542(9) 0.3764(3) 0.114(3) Uani 1 1 d . . . . .
H12D H 0.629636 0.765248 0.354744 0.171 Uiso 1 1 calc R U . . .
H12E H 0.565074 0.676539 0.366816 0.171 Uiso 1 1 calc R U . . .
H12F H 0.618685 0.740709 0.408564 0.171 Uiso 1 1 calc R U . . .
C41 C 0.7439(3) 0.2516(10) -0.0188(3) 0.100(3) Uani 1 1 d . . . . .
H41A H 0.749532 0.196738 -0.046414 0.151 Uiso 1 1 calc R U . . .
H41B H 0.790231 0.269854 -0.000925 0.151 Uiso 1 1 calc R U . . .
H41C H 0.721078 0.335974 -0.029228 0.151 Uiso 1 1 calc R U . . .
C105 C -0.1841(11) 0.782(2) 0.3196(7) 0.084(4) Uani 0.56(3) 1 d D . P A 1
H10A H -0.165375 0.694289 0.312215 0.126 Uiso 0.56(3) 1 calc R U P A 1
H10B H -0.230020 0.795275 0.300572 0.126 Uiso 0.56(3) 1 calc R U P A 1
H10C H -0.189377 0.785122 0.353188 0.126 Uiso 0.56(3) 1 calc R U P A 1
C48 C 0.6886(4) -0.0163(10) 0.1662(4) 0.090(3) Uani 0.780(13) 1 d D . P B 1
H48A H 0.659558 -0.096059 0.159103 0.135 Uiso 0.780(13) 1 calc R U P B 1
H48B H 0.733245 -0.041569 0.185059 0.135 Uiso 0.780(13) 1 calc R U P B 1
H48C H 0.697992 0.025243 0.136718 0.135 Uiso 0.780(13) 1 calc R U P B 1
C18 C -0.0693(6) 0.0214(10) 0.1288(4) 0.161(5) Uani 1 1 d . . . . .
H18A H -0.089108 -0.008080 0.097104 0.241 Uiso 1 1 calc R U . . .
H18B H -0.107162 0.031168 0.148357 0.241 Uiso 1 1 calc R U . . .
H18C H -0.035308 -0.044910 0.143111 0.241 Uiso 1 1 calc R U . . .
C93 C -0.2243(6) 0.7301(14) 0.5292(5) 0.087(3) Uani 0.646(16) 1 d D . P C 1
H93A H -0.202184 0.642546 0.527191 0.130 Uiso 0.646(16) 1 calc R U P C 1
H93B H -0.273762 0.725152 0.515131 0.130 Uiso 0.646(16) 1 calc R U P C 1
H93C H -0.221488 0.756691 0.562386 0.130 Uiso 0.646(16) 1 calc R U P C 1
C51 C 0.6940(5) 0.2084(11) 0.2047(5) 0.098(3) Uani 0.780(13) 1 d D . P B 1
H51A H 0.695290 0.256703 0.175020 0.148 Uiso 0.780(13) 1 calc R U P B 1
H51B H 0.741698 0.180007 0.217459 0.148 Uiso 0.780(13) 1 calc R U P B 1
H51C H 0.675370 0.267006 0.227455 0.148 Uiso 0.780(13) 1 calc R U P B 1
C16 C 0.0148(5) 0.1891(13) 0.1732(2) 0.145(5) Uani 1 1 d . . . . .
H16A H 0.053014 0.123846 0.178884 0.217 Uiso 1 1 calc R U . . .
H16B H -0.013920 0.185342 0.198982 0.217 Uiso 1 1 calc R U . . .
H16C H 0.034594 0.278766 0.171494 0.217 Uiso 1 1 calc R U . . .
C128 C 0.5001(5) 0.8956(15) 0.3272(3) 0.147(5) Uani 1 1 d . . . . .
H12G H 0.469694 0.973856 0.328114 0.220 Uiso 1 1 calc R U . . .
H12H H 0.471036 0.815479 0.321275 0.220 Uiso 1 1 calc R U . . .
H12I H 0.529393 0.906533 0.301951 0.220 Uiso 1 1 calc R U . . .
C104 C -0.1718(10) 1.0060(16) 0.3368(7) 0.085(4) Uani 0.56(3) 1 d D . P A 1
H10D H -0.179827 0.968231 0.367245 0.128 Uiso 0.56(3) 1 calc R U P A 1
H10E H -0.217092 1.028679 0.318331 0.128 Uiso 0.56(3) 1 calc R U P A 1
H10F H -0.142986 1.086727 0.342216 0.128 Uiso 0.56(3) 1 calc R U P A 1
C50 C 0.6325(5) 0.0121(17) 0.2412(4) 0.124(5) Uani 0.780(13) 1 d D . P B 1
H50A H 0.614297 0.074828 0.262828 0.186 Uiso 0.780(13) 1 calc R U P B 1
H50B H 0.676254 -0.027946 0.256753 0.186 Uiso 0.780(13) 1 calc R U P B 1
H50C H 0.597704 -0.058212 0.232406 0.186 Uiso 0.780(13) 1 calc R U P B 1
C95 C -0.1875(6) 0.7642(17) 0.4508(4) 0.098(4) Uani 0.646(16) 1 d D . P C 1
H95A H -0.157204 0.811937 0.431416 0.147 Uiso 0.646(16) 1 calc R U P C 1
H95B H -0.235996 0.764392 0.434768 0.147 Uiso 0.646(16) 1 calc R U P C 1
H95C H -0.171011 0.672008 0.455479 0.147 Uiso 0.646(16) 1 calc R U P C 1
C96 C -0.2218(7) 0.9666(14) 0.4988(8) 0.127(6) Uani 0.646(16) 1 d D . P C 1
H96A H -0.224573 0.999262 0.530758 0.191 Uiso 0.646(16) 1 calc R U P C 1
H96B H -0.269432 0.954922 0.481902 0.191 Uiso 0.646(16) 1 calc R U P C 1
H96C H -0.196197 1.031324 0.481876 0.191 Uiso 0.646(16) 1 calc R U P C 1
C106 C -0.1187(8) 0.967(3) 0.2628(6) 0.129(9) Uani 0.56(3) 1 d D . P A 1
H10G H -0.097748 1.054914 0.270606 0.194 Uiso 0.56(3) 1 calc R U P A 1
H10H H -0.163704 0.978287 0.242448 0.194 Uiso 0.56(3) 1 calc R U P A 1
H10I H -0.086777 0.914001 0.246341 0.194 Uiso 0.56(3) 1 calc R U P A 1
C59 C -0.1214(11) 0.846(4) 0.2535(6) 0.111(7) Uani 0.44(3) 1 d D . P A 2
H59A H -0.112406 0.749373 0.253757 0.167 Uiso 0.44(3) 1 calc R U P A 2
H59B H -0.081638 0.892623 0.242725 0.167 Uiso 0.44(3) 1 calc R U P A 2
H59C H -0.164443 0.865101 0.231959 0.167 Uiso 0.44(3) 1 calc R U P A 2
C1A C -0.1786(17) 0.773(3) 0.2981(12) 0.101(7) Uani 0.44(3) 1 d D . P A 2
H1AA H -0.179446 0.722996 0.327473 0.152 Uiso 0.44(3) 1 calc R U P A 2
H1AB H -0.160359 0.715760 0.274769 0.152 Uiso 0.44(3) 1 calc R U P A 2
H1AC H -0.226486 0.801683 0.285825 0.152 Uiso 0.44(3) 1 calc R U P A 2
C1B C -0.1595(15) 1.029(2) 0.3100(12) 0.114(9) Uani 0.44(3) 1 d D . P A 2
H1BA H -0.166723 1.049630 0.342474 0.170 Uiso 0.44(3) 1 calc R U P A 2
H1BB H -0.204541 1.034724 0.289273 0.170 Uiso 0.44(3) 1 calc R U P A 2
H1BC H -0.126532 1.094168 0.299521 0.170 Uiso 0.44(3) 1 calc R U P A 2
C48A C 0.6636(16) -0.057(2) 0.2047(13) 0.107(10) Uani 0.220(13) 1 d D . P B 2
H48D H 0.645996 -0.084680 0.233745 0.160 Uiso 0.220(13) 1 calc R U P B 2
H48E H 0.714606 -0.070823 0.207953 0.160 Uiso 0.220(13) 1 calc R U P B 2
H48F H 0.640714 -0.109927 0.178106 0.160 Uiso 0.220(13) 1 calc R U P B 2
C51A C 0.7077(13) 0.168(4) 0.1840(14) 0.117(13) Uani 0.220(13) 1 d D . P B 2
H51D H 0.691050 0.232618 0.159211 0.175 Uiso 0.220(13) 1 calc R U P B 2
H51E H 0.742591 0.108986 0.172884 0.175 Uiso 0.220(13) 1 calc R U P B 2
H51F H 0.729250 0.215954 0.212250 0.175 Uiso 0.220(13) 1 calc R U P B 2
C50A C 0.6386(15) 0.144(4) 0.2507(6) 0.088(9) Uani 0.220(13) 1 d D . P B 2
H50D H 0.619426 0.234617 0.248589 0.132 Uiso 0.220(13) 1 calc R U P B 2
H50E H 0.684615 0.144087 0.270303 0.132 Uiso 0.220(13) 1 calc R U P B 2
H50F H 0.606448 0.084930 0.264833 0.132 Uiso 0.220(13) 1 calc R U P B 2
C95A C -0.1885(10) 0.916(4) 0.4509(6) 0.135(12) Uani 0.354(16) 1 d D . P C 2
H95D H -0.177203 1.010668 0.456722 0.203 Uiso 0.354(16) 1 calc R U P C 2
H95E H -0.236150 0.908435 0.433636 0.203 Uiso 0.354(16) 1 calc R U P C 2
H95F H -0.154719 0.877025 0.432066 0.203 Uiso 0.354(16) 1 calc R U P C 2
C96A C -0.2258(10) 0.933(3) 0.5310(9) 0.104(8) Uani 0.354(16) 1 d D . P C 2
H96D H -0.216998 0.907951 0.564383 0.156 Uiso 0.354(16) 1 calc R U P C 2
H96E H -0.276300 0.926942 0.519772 0.156 Uiso 0.354(16) 1 calc R U P C 2
H96F H -0.210006 1.025274 0.527354 0.156 Uiso 0.354(16) 1 calc R U P C 2
C93A C -0.2169(12) 0.706(2) 0.4933(14) 0.176(14) Uani 0.354(16) 1 d D . P C 2
H93D H -0.182686 0.643383 0.482959 0.263 Uiso 0.354(16) 1 calc R U P C 2
H93E H -0.257903 0.712220 0.468958 0.263 Uiso 0.354(16) 1 calc R U P C 2
H93F H -0.231748 0.672981 0.522748 0.263 Uiso 0.354(16) 1 calc R U P C 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 C79 1.405(5) . ?
O1 C82 1.376(6) . ?
O2 C65 1.380(6) . ?
O2 C72 1.412(5) . ?
O6 C28 1.357(7) . ?
O6 C25 1.406(5) . ?
O5 C8 1.410(5) . ?
O5 C5 1.369(7) . ?
N6 C78 1.402(5) . ?
N6 C80 1.391(5) . ?
N6 C87 1.454(5) . ?
N3 C33 1.433(6) . ?
N3 C21 1.398(6) . ?
N3 C26 1.395(5) . ?
O3 C110 1.393(6) . ?
O3 C114 1.383(7) . ?
O4 C60 1.366(7) . ?
O4 C55 1.390(6) . ?
N2 C23 1.411(5) . ?
N2 C43 1.424(6) . ?
N2 C52 1.431(6) . ?
N4 C76 1.415(5) . ?
N4 C107 1.425(6) . ?
N4 C97 1.436(6) . ?
N5 C74 1.409(5) . ?
N5 C71 1.385(5) . ?
N5 C119 1.450(6) . ?
N1 C19 1.404(6) . ?
N1 C9 1.438(6) . ?
N1 C7 1.391(6) . ?
C33 C38 1.368(7) . ?
C33 C34 1.380(7) . ?
C78 C73 1.417(6) . ?
C78 C77 1.404(6) . ?
C73 C74 1.425(6) . ?
C73 B2 1.523(6) . ?
C80 C79 1.374(6) . ?
C80 C81 1.444(6) . ?
C76 C75 1.380(6) . ?
C76 C77 1.398(6) . ?
C74 C75 1.388(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(6) . ?
C22 C21 1.411(6) . ?
C23 C24 1.399(6) . ?
C79 B2 1.477(7) . ?
C90 C91 1.390(8) . ?
C90 C89 1.382(7) . ?
C90 C94 1.540(7) . ?
C107 C108 1.396(7) . ?
C107 C112 1.393(6) . ?
C71 C70 1.455(6) . ?
C71 C72 1.360(7) . ?
C87 C92 1.376(7) . ?
C87 C88 1.362(7) . ?
C65 C70 1.388(7) . ?
C65 C66 1.376(7) . ?
C21 C20 1.423(6) . ?
C20 C19 1.421(6) . ?
C20 B1 1.527(7) . ?
C43 C42 1.373(8) . ?
C43 C44 1.368(8) . ?
C24 H24 0.9300 . ?
C24 C19 1.386(6) . ?
C70 C69 1.399(7) . ?
C26 C27 1.444(7) . ?
C26 C25 1.370(7) . ?
C75 H75 0.9300 . ?
C81 C82 1.389(6) . ?
C81 C86 1.402(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.373(8) . ?
C13 C14 1.399(8) . ?
C9 C14 1.365(8) . ?
C9 C10 1.374(8) . ?
C27 C28 1.398(7) . ?
C27 C32 1.394(7) . ?
C52 C57 1.376(7) . ?
C52 C53 1.408(8) . ?
C111 C110 1.370(7) . ?
C111 C112 1.401(7) . ?
C111 C113 1.449(7) . ?
C97 C98 1.376(8) . ?
C97 C102 1.379(7) . ?
C28 C29 1.390(8) . ?
C57 H57 0.9300 . ?
C57 C56 1.400(7) . ?
C92 H92 0.9300 . ?
C92 C91 1.380(7) . ?
C25 B1 1.483(7) . ?
C91 H91 0.9300 . ?
C82 C83 1.380(7) . ?
C100 C101 1.397(8) . ?
C100 C99 1.374(8) . ?
C100 C103 1.533(7) . ?
C8 C7 1.359(7) . ?
C8 B1 1.496(8) . ?
C56 C55 1.392(8) . ?
C56 C58 1.458(7) . ?
C7 C4 1.440(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.393(7) . ?
C77 H77 0.9300 . ?
C72 B2 1.493(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.389(7) . ?
C35 C36 1.381(7) . ?
C89 H89 0.9300 . ?
C89 C88 1.397(7) . ?
C123 H123 0.9300 . ?
C123 C124 1.402(7) . ?
C123 C122 1.370(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.398(7) . ?
C69 H69 0.9300 . ?
C69 C68 1.377(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.367(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(7) . ?
C110 C109 1.365(7) . ?
C12 C15 1.537(8) . ?
C12 C11 1.386(8) . ?
C108 H108 0.9300 . ?
C108 C109 1.386(7) . ?
C34 H34 0.9300 . ?
C98 H98 0.9300 . ?
C98 C99 1.389(7) . ?
C119 C124 1.369(7) . ?
C119 C120 1.355(7) . ?
C46 C47 1.385(8) . ?
C46 C45 1.354(8) . ?
C46 C49 1.540(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.376(7) . ?
C99 H99 0.9300 . ?
C124 H124 0.9300 . ?
C14 H14 0.9300 . ?
C122 C121 1.391(8) . ?
C122 C125 1.525(7) . ?
C36 C39 1.530(7) . ?
C112 H112 0.9300 . ?
C113 C114 1.383(8) . ?
C113 C118 1.384(8) . ?
C86 H86 0.9300 . ?
C86 C85 1.382(7) . ?
C88 H88 0.9300 . ?
C39 C129 1.524(9) . ?
C39 C40 1.528(8) . ?
C39 C41 1.524(8) . ?
C60 C58 1.382(8) . ?
C60 C61 1.388(8) . ?
C68 H68 0.9300 . ?
C68 C67 1.381(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(9) . ?
C102 H102 0.9300 . ?
C4 C5 1.384(8) . ?
C4 C3 1.404(8) . ?
C120 H120 0.9300 . ?
C120 C121 1.385(8) . ?
C55 C54 1.360(8) . ?
C114 C115 1.377(8) . ?
C58 C64 1.382(8) . ?
C85 H85 0.9300 . ?
C85 C84 1.399(8) . ?
C94 C93 1.560(12) . ?
C94 C95 1.582(11) . ?
C94 C96 1.449(13) . ?
C94 C95A 1.606(16) . ?
C94 C96A 1.536(16) . ?
C94 C93A 1.434(18) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(8) . ?
C47 H47 0.9300 . ?
C47 C42 1.376(7) . ?
C121 H121 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.378(8) . ?
C64 H64 0.9300 . ?
C64 C63 1.408(8) . ?
C84 H84 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.390(8) . ?
C42 H42 0.9300 . ?
C54 H54 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.396(7) . ?
C109 H109 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.378(8) . ?
C67 H67 0.9300 . ?
C31 H31 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.387(11) . ?
C5 C6 1.389(7) . ?
C15 C17 1.531(9) . ?
C15 C18 1.505(12) . ?
C15 C16 1.528(10) . ?
C117 H117 0.9300 . ?
C117 C118 1.389(8) . ?
C117 C116 1.382(9) . ?
C118 H118 0.9300 . ?
C44 H44 0.9300 . ?
C103 C105 1.572(16) . ?
C103 C104 1.606(15) . ?
C103 C106 1.484(15) . ?
C103 C59 1.636(17) . ?
C103 C1A 1.51(2) . ?
C103 C1B 1.417(18) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C6 C1 1.364(9) . ?
C125 C126 1.530(9) . ?
C125 C127 1.528(10) . ?
C125 C128 1.511(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.376(7) . ?
C129 H12J 0.9600 . ?
C129 H12K 0.9600 . ?
C129 H12L 0.9600 . ?
C49 C48 1.582(11) . ?
C49 C51 1.470(11) . ?
C49 C50 1.536(11) . ?
C49 C48A 1.471(19) . ?
C49 C51A 1.450(19) . ?
C49 C50A 1.664(19) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C61 1.374(11) . ?
C2 H2 0.9300 . ?
C2 C1 1.401(9) . ?
C61 H61 0.9300 . ?
C1 H1 0.9300 . ?
C116 H116 0.9300 . ?
C116 C115 1.370(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C115 H115 0.9300 . ?
C126 H12A 0.9600 . ?
C126 H12B 0.9600 . ?
C126 H12C 0.9600 . ?
C127 H12D 0.9600 . ?
C127 H12E 0.9600 . ?
C127 H12F 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C128 H12G 0.9600 . ?
C128 H12H 0.9600 . ?
C128 H12I 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C95A H95D 0.9600 . ?
C95A H95E 0.9600 . ?
C95A H95F 0.9600 . ?
C96A H96D 0.9600 . ?
C96A H96E 0.9600 . ?
C96A H96F 0.9600 . ?
C93A H93D 0.9600 . ?
C93A H93E 0.9600 . ?
C93A H93F 0.9600 . ?

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
C82 O1 C79 106.0(3) . . ?
C65 O2 C72 106.3(4) . . ?
C28 O6 C25 106.4(4) . . ?
C5 O5 C8 105.8(4) . . ?
C78 N6 C87 120.4(3) . . ?
C80 N6 C78 121.8(4) . . ?
C80 N6 C87 117.6(3) . . ?
C21 N3 C33 119.3(3) . . ?
C26 N3 C33 119.5(4) . . ?
C26 N3 C21 121.2(4) . . ?
C114 O3 C110 104.7(4) . . ?
C60 O4 C55 105.8(4) . . ?
C23 N2 C43 121.9(4) . . ?
C23 N2 C52 120.6(4) . . ?
C43 N2 C52 116.3(4) . . ?
C76 N4 C107 122.4(4) . . ?
C76 N4 C97 120.7(4) . . ?
C107 N4 C97 115.9(4) . . ?
C74 N5 C119 119.8(4) . . ?
C71 N5 C74 121.5(4) . . ?
C71 N5 C119 118.5(4) . . ?
C19 N1 C9 120.4(4) . . ?
C7 N1 C19 121.4(4) . . ?
C7 N1 C9 118.1(4) . . ?
C38 C33 N3 120.5(4) . . ?
C38 C33 C34 119.6(4) . . ?
C34 C33 N3 119.8(4) . . ?
N6 C78 C73 118.6(4) . . ?
N6 C78 C77 119.8(4) . . ?
C77 C78 C73 121.6(4) . . ?
C78 C73 C74 115.8(4) . . ?
C78 C73 B2 122.5(4) . . ?
C74 C73 B2 121.7(4) . . ?
N6 C80 C81 130.1(4) . . ?
C79 C80 N6 121.9(4) . . ?
C79 C80 C81 108.1(4) . . ?
C75 C76 N4 120.1(4) . . ?
C75 C76 C77 120.6(4) . . ?
C77 C76 N4 119.3(4) . . ?
N5 C74 C73 118.9(4) . . ?
C75 C74 N5 118.3(4) . . ?
C75 C74 C73 122.8(4) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C22 C23 N2 121.2(4) . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 N2 117.8(4) . . ?
O1 C79 B2 127.8(4) . . ?
C80 C79 O1 109.4(4) . . ?
C80 C79 B2 122.7(4) . . ?
C91 C90 C94 121.1(5) . . ?
C89 C90 C91 117.8(4) . . ?
C89 C90 C94 121.1(5) . . ?
C108 C107 N4 121.7(4) . . ?
C112 C107 N4 119.3(4) . . ?
C112 C107 C108 118.9(4) . . ?
N5 C71 C70 128.9(4) . . ?
C72 C71 N5 122.4(4) . . ?
C72 C71 C70 108.7(4) . . ?
C92 C87 N6 119.9(4) . . ?
C88 C87 N6 119.6(4) . . ?
C88 C87 C92 120.5(4) . . ?
O2 C65 C70 111.6(4) . . ?
C66 C65 O2 124.5(5) . . ?
C66 C65 C70 123.8(5) . . ?
N3 C21 C22 119.5(4) . . ?
N3 C21 C20 119.8(4) . . ?
C22 C21 C20 120.6(4) . . ?
C21 C20 B1 121.2(4) . . ?
C19 C20 C21 116.8(4) . . ?
C19 C20 B1 122.0(4) . . ?
C42 C43 N2 121.6(4) . . ?
C44 C43 N2 120.4(5) . . ?
C44 C43 C42 117.8(4) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 C23 119.3(4) . . ?
C19 C24 H24 120.4 . . ?
C65 C70 C71 104.3(4) . . ?
C65 C70 C69 118.6(4) . . ?
C69 C70 C71 137.1(5) . . ?
N3 C26 C27 129.1(4) . . ?
C25 C26 N3 122.1(4) . . ?
C25 C26 C27 108.8(4) . . ?
C76 C75 C74 119.3(4) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C82 C81 C80 104.6(4) . . ?
C82 C81 C86 117.8(4) . . ?
C86 C81 C80 137.6(4) . . ?
N1 C19 C20 119.1(4) . . ?
C24 C19 N1 118.7(4) . . ?
C24 C19 C20 122.1(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C14 C9 N1 119.0(5) . . ?
C14 C9 C10 119.7(5) . . ?
C10 C9 N1 121.3(5) . . ?
C28 C27 C26 103.4(4) . . ?
C32 C27 C26 137.7(5) . . ?
C32 C27 C28 118.8(5) . . ?
C57 C52 N2 120.2(5) . . ?
C57 C52 C53 120.5(5) . . ?
C53 C52 N2 119.2(5) . . ?
C110 C111 C112 119.0(4) . . ?
C110 C111 C113 106.3(4) . . ?
C112 C111 C113 134.6(5) . . ?
C98 C97 N4 121.0(5) . . ?
C98 C97 C102 118.8(4) . . ?
C102 C97 N4 119.9(5) . . ?
O6 C28 C27 112.4(5) . . ?
O6 C28 C29 124.5(5) . . ?
C29 C28 C27 123.1(6) . . ?
C52 C57 H57 120.9 . . ?
C52 C57 C56 118.1(5) . . ?
C56 C57 H57 120.9 . . ?
C87 C92 H92 120.1 . . ?
C87 C92 C91 119.8(4) . . ?
C91 C92 H92 120.1 . . ?
O6 C25 B1 128.5(4) . . ?
C26 C25 O6 108.8(4) . . ?
C26 C25 B1 122.5(4) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.2(5) . . ?
C92 C91 H91 119.4 . . ?
O1 C82 C81 111.9(4) . . ?
O1 C82 C83 123.2(4) . . ?
C83 C82 C81 124.9(5) . . ?
C101 C100 C103 121.7(5) . . ?
C99 C100 C101 116.8(4) . . ?
C99 C100 C103 121.0(5) . . ?
O5 C8 B1 128.3(5) . . ?
C7 C8 O5 109.1(4) . . ?
C7 C8 B1 122.5(4) . . ?
C57 C56 C58 135.3(5) . . ?
C55 C56 C57 119.1(5) . . ?
C55 C56 C58 105.6(5) . . ?
N1 C7 C4 128.6(5) . . ?
C8 C7 N1 122.5(4) . . ?
C8 C7 C4 108.8(4) . . ?
C33 C38 H38 119.6 . . ?
C33 C38 C37 120.7(5) . . ?
C37 C38 H38 119.6 . . ?
C78 C77 H77 120.2 . . ?
C76 C77 C78 119.6(4) . . ?
C76 C77 H77 120.2 . . ?
O2 C72 B2 128.2(4) . . ?
C71 C72 O2 109.2(4) . . ?
C71 C72 B2 122.5(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C36 C35 C34 121.6(5) . . ?
C90 C89 H89 119.4 . . ?
C90 C89 C88 121.2(5) . . ?
C88 C89 H89 119.4 . . ?
C124 C123 H123 119.2 . . ?
C122 C123 H123 119.2 . . ?
C122 C123 C124 121.6(5) . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.3(5) . . ?
C36 C37 H37 119.8 . . ?
C70 C69 H69 121.0 . . ?
C68 C69 C70 118.0(6) . . ?
C68 C69 H69 121.0 . . ?
C82 C83 H83 122.2 . . ?
C84 C83 C82 115.6(5) . . ?
C84 C83 H83 122.2 . . ?
C27 C32 H32 120.9 . . ?
C31 C32 C27 118.3(5) . . ?
C31 C32 H32 120.9 . . ?
C111 C110 O3 111.7(4) . . ?
C109 C110 O3 125.0(5) . . ?
C109 C110 C111 123.3(5) . . ?
C13 C12 C15 121.6(6) . . ?
C13 C12 C11 117.6(5) . . ?
C11 C12 C15 120.7(5) . . ?
C107 C108 H108 119.1 . . ?
C109 C108 C107 121.8(5) . . ?
C109 C108 H108 119.1 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C97 C98 H98 120.1 . . ?
C97 C98 C99 119.9(5) . . ?
C99 C98 H98 120.1 . . ?
C124 C119 N5 119.5(5) . . ?
C120 C119 N5 120.1(5) . . ?
C120 C119 C124 120.4(4) . . ?
C47 C46 C49 121.3(5) . . ?
C45 C46 C47 117.3(5) . . ?
C45 C46 C49 121.3(5) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 C100 121.4(5) . . ?
C102 C101 H101 119.3 . . ?
C100 C99 C98 122.2(5) . . ?
C100 C99 H99 118.9 . . ?
C98 C99 H99 118.9 . . ?
C123 C124 H124 120.4 . . ?
C119 C124 C123 119.2(5) . . ?
C119 C124 H124 120.4 . . ?
C13 C14 H14 119.9 . . ?
C9 C14 C13 120.3(5) . . ?
C9 C14 H14 119.9 . . ?
C123 C122 C121 117.2(4) . . ?
C123 C122 C125 121.7(5) . . ?
C121 C122 C125 121.0(5) . . ?
C35 C36 C37 117.7(4) . . ?
C35 C36 C39 119.7(5) . . ?
C37 C36 C39 122.5(5) . . ?
C107 C112 C111 119.4(4) . . ?
C107 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C114 C113 C111 105.2(5) . . ?
C114 C113 C118 119.2(5) . . ?
C118 C113 C111 135.6(5) . . ?
C81 C86 H86 120.7 . . ?
C85 C86 C81 118.5(4) . . ?
C85 C86 H86 120.7 . . ?
C87 C88 C89 119.5(4) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
C129 C39 C36 112.3(5) . . ?
C129 C39 C40 108.9(5) . . ?
C129 C39 C41 109.1(6) . . ?
C40 C39 C36 107.8(5) . . ?
C41 C39 C36 110.2(5) . . ?
C41 C39 C40 108.6(6) . . ?
O4 C60 C58 112.2(5) . . ?
O4 C60 C61 124.7(6) . . ?
C58 C60 C61 123.1(6) . . ?
C69 C68 H68 119.1 . . ?
C69 C68 C67 121.8(5) . . ?
C67 C68 H68 119.1 . . ?
C28 C29 H29 121.6 . . ?
C30 C29 C28 116.9(5) . . ?
C30 C29 H29 121.6 . . ?
C97 C102 H102 119.6 . . ?
C101 C102 C97 120.8(5) . . ?
C101 C102 H102 119.6 . . ?
C5 C4 C7 104.1(5) . . ?
C5 C4 C3 118.3(5) . . ?
C3 C4 C7 137.6(5) . . ?
C119 C120 H120 119.9 . . ?
C119 C120 C121 120.1(5) . . ?
C121 C120 H120 119.9 . . ?
O4 C55 C56 110.9(5) . . ?
C54 C55 O4 124.8(5) . . ?
C54 C55 C56 124.4(5) . . ?
O3 C114 C113 112.0(5) . . ?
C115 C114 O3 124.3(6) . . ?
C115 C114 C113 123.6(6) . . ?
C60 C58 C56 105.4(5) . . ?
C64 C58 C56 135.2(5) . . ?
C64 C58 C60 119.4(5) . . ?
C86 C85 H85 119.6 . . ?
C86 C85 C84 120.8(5) . . ?
C84 C85 H85 119.6 . . ?
C90 C94 C93 109.5(7) . . ?
C90 C94 C95 105.4(6) . . ?
C90 C94 C95A 104.7(8) . . ?
C93 C94 C95 100.4(8) . . ?
C96 C94 C90 116.4(8) . . ?
C96 C94 C93 110.7(10) . . ?
C96 C94 C95 113.2(10) . . ?
C96A C94 C90 108.8(10) . . ?
C96A C94 C95A 102.2(11) . . ?
C93A C94 C90 116.7(12) . . ?
C93A C94 C95A 109.2(12) . . ?
C93A C94 C96A 113.8(12) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 122.1(5) . . ?
C54 C53 H53 119.0 . . ?
C46 C47 H47 119.0 . . ?
C42 C47 C46 121.9(5) . . ?
C42 C47 H47 119.0 . . ?
C122 C121 H121 119.3 . . ?
C120 C121 C122 121.4(5) . . ?
C120 C121 H121 119.3 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C58 C64 H64 120.6 . . ?
C58 C64 C63 118.9(7) . . ?
C63 C64 H64 120.6 . . ?
C83 C84 C85 122.3(5) . . ?
C83 C84 H84 118.9 . . ?
C85 C84 H84 118.9 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C43 C42 C47 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C47 C42 H42 119.7 . . ?
C55 C54 C53 115.9(5) . . ?
C55 C54 H54 122.1 . . ?
C53 C54 H54 122.1 . . ?
C46 C45 H45 119.4 . . ?
C46 C45 C44 121.1(5) . . ?
C44 C45 H45 119.4 . . ?
C110 C109 C108 117.3(5) . . ?
C110 C109 H109 121.3 . . ?
C108 C109 H109 121.3 . . ?
C65 C66 H66 121.8 . . ?
C65 C66 C67 116.4(6) . . ?
C67 C66 H66 121.8 . . ?
C68 C67 H67 119.3 . . ?
C66 C67 C68 121.4(5) . . ?
C66 C67 H67 119.3 . . ?
C32 C31 C30 121.6(6) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C64 C63 H63 120.2 . . ?
C62 C63 C64 119.7(7) . . ?
C62 C63 H63 120.2 . . ?
O5 C5 C4 112.2(4) . . ?
O5 C5 C6 123.8(6) . . ?
C4 C5 C6 123.9(6) . . ?
C17 C15 C12 109.9(5) . . ?
C18 C15 C12 112.1(6) . . ?
C18 C15 C17 109.0(7) . . ?
C18 C15 C16 110.5(8) . . ?
C16 C15 C12 107.4(6) . . ?
C16 C15 C17 107.8(6) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0(6) . . ?
C113 C118 C117 118.4(6) . . ?
C113 C118 H118 120.8 . . ?
C117 C118 H118 120.8 . . ?
C43 C44 C45 121.3(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C100 C103 C105 107.9(9) . . ?
C100 C103 C104 107.6(8) . . ?
C100 C103 C59 104.4(8) . . ?
C105 C103 C104 90.7(12) . . ?
C106 C103 C100 108.4(8) . . ?
C106 C103 C105 133.6(16) . . ?
C106 C103 C104 104.8(12) . . ?
C1A C103 C100 115.0(13) . . ?
C1A C103 C59 74(2) . . ?
C1B C103 C100 117.4(11) . . ?
C1B C103 C59 114.2(14) . . ?
C1B C103 C1A 121.8(19) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.9(5) . . ?
C10 C11 H11 119.1 . . ?
C5 C6 H6 121.8 . . ?
C1 C6 C5 116.4(6) . . ?
C1 C6 H6 121.8 . . ?
C122 C125 C126 111.2(5) . . ?
C122 C125 C127 111.8(6) . . ?
C127 C125 C126 106.8(5) . . ?
C128 C125 C122 107.7(5) . . ?
C128 C125 C126 107.8(7) . . ?
C128 C125 C127 111.6(7) . . ?
C25 B1 C20 113.0(4) . . ?
C25 B1 C8 134.6(4) . . ?
C8 B1 C20 112.3(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3 120.7 . . ?
C39 C129 H12J 109.5 . . ?
C39 C129 H12K 109.5 . . ?
C39 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C46 C49 C48 109.5(5) . . ?
C46 C49 C50A 102.5(10) . . ?
C51 C49 C46 113.1(6) . . ?
C51 C49 C48 106.8(7) . . ?
C51 C49 C50 114.9(8) . . ?
C50 C49 C46 106.3(6) . . ?
C50 C49 C48 105.9(8) . . ?
C48A C49 C46 116.2(12) . . ?
C48A C49 C50A 101.8(14) . . ?
C51A C49 C46 116.3(16) . . ?
C51A C49 C48A 114.5(15) . . ?
C51A C49 C50A 102.2(14) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C63 C62 H62 118.9 . . ?
C61 C62 C63 122.3(6) . . ?
C61 C62 H62 118.9 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.9(6) . . ?
C1 C2 H2 119.6 . . ?
C60 C61 H61 121.6 . . ?
C62 C61 C60 116.7(7) . . ?
C62 C61 H61 121.6 . . ?
C6 C1 C2 121.8(5) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C79 B2 C73 112.4(4) . . ?
C79 B2 C72 134.9(4) . . ?
C72 B2 C73 112.7(4) . . ?
C117 C116 H116 118.5 . . ?
C115 C116 C117 122.9(6) . . ?
C115 C116 H116 118.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C114 C115 H115 122.1 . . ?
C116 C115 C114 115.8(6) . . ?
C116 C115 H115 122.1 . . ?
C125 C126 H12A 109.5 . . ?
C125 C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C125 C127 H12D 109.5 . . ?
C125 C127 H12E 109.5 . . ?
C125 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C103 C105 H10A 109.5 . . ?
C103 C105 H10B 109.5 . . ?
C103 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C125 C128 H12G 109.5 . . ?
C125 C128 H12H 109.5 . . ?
C125 C128 H12I 109.5 . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C103 C59 H59A 109.5 . . ?
C103 C59 H59B 109.5 . . ?
C103 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C103 C1A H1AA 109.5 . . ?
C103 C1A H1AB 109.5 . . ?
C103 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C103 C1B H1BA 109.5 . . ?
C103 C1B H1BB 109.5 . . ?
C103 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C49 C48A H48D 109.5 . . ?
C49 C48A H48E 109.5 . . ?
C49 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C49 C51A H51D 109.5 . . ?
C49 C51A H51E 109.5 . . ?
C49 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C49 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C94 C95A H95D 109.5 . . ?
C94 C95A H95E 109.5 . . ?
C94 C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C94 C96A H96D 109.5 . . ?
C94 C96A H96E 109.5 . . ?
C94 C96A H96F 109.5 . . ?
H96D C96A H96E 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C94 C93A H93D 109.5 . . ?
C94 C93A H93E 109.5 . . ?
C94 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 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 C79 B2 C73 -177.1(5) . . . . ?
O1 C79 B2 C72 4.1(10) . . . . ?
O1 C82 C83 C84 -178.4(5) . . . . ?
O2 C65 C70 C71 -1.2(6) . . . . ?
O2 C65 C70 C69 -179.8(5) . . . . ?
O2 C65 C66 C67 178.6(6) . . . . ?
O2 C72 B2 C73 -171.7(5) . . . . ?
O2 C72 B2 C79 7.0(11) . . . . ?
O6 C28 C29 C30 178.4(5) . . . . ?
O6 C25 B1 C20 -178.9(5) . . . . ?
O6 C25 B1 C8 -0.7(10) . . . . ?
O5 C8 C7 N1 -178.0(5) . . . . ?
O5 C8 C7 C4 0.1(6) . . . . ?
O5 C8 B1 C20 175.5(5) . . . . ?
O5 C8 B1 C25 -2.7(11) . . . . ?
O5 C5 C6 C1 -179.0(6) . . . . ?
N6 C78 C73 C74 -178.2(4) . . . . ?
N6 C78 C73 B2 1.3(7) . . . . ?
N6 C78 C77 C76 179.5(4) . . . . ?
N6 C80 C79 O1 178.9(4) . . . . ?
N6 C80 C79 B2 -1.8(8) . . . . ?
N6 C80 C81 C82 -178.7(5) . . . . ?
N6 C80 C81 C86 4.0(10) . . . . ?
N6 C87 C92 C91 -177.7(4) . . . . ?
N6 C87 C88 C89 178.8(4) . . . . ?
N3 C33 C38 C37 -174.4(4) . . . . ?
N3 C33 C34 C35 175.4(4) . . . . ?
N3 C21 C20 C19 -179.6(4) . . . . ?
N3 C21 C20 B1 1.1(7) . . . . ?
N3 C26 C27 C28 178.6(5) . . . . ?
N3 C26 C27 C32 -1.5(10) . . . . ?
N3 C26 C25 O6 -179.5(4) . . . . ?
N3 C26 C25 B1 4.5(8) . . . . ?
O3 C110 C109 C108 -179.5(5) . . . . ?
O3 C114 C115 C116 178.5(6) . . . . ?
O4 C60 C58 C56 -0.7(6) . . . . ?
O4 C60 C58 C64 179.2(5) . . . . ?
O4 C60 C61 C62 -179.5(6) . . . . ?
O4 C55 C54 C53 -179.6(5) . . . . ?
N2 C23 C24 C19 176.6(5) . . . . ?
N2 C43 C42 C47 -174.5(5) . . . . ?
N2 C43 C44 C45 173.8(5) . . . . ?
N2 C52 C57 C56 179.0(4) . . . . ?
N2 C52 C53 C54 -179.0(5) . . . . ?
N4 C76 C75 C74 -172.3(5) . . . . ?
N4 C76 C77 C78 175.2(4) . . . . ?
N4 C107 C108 C109 -177.2(5) . . . . ?
N4 C107 C112 C111 179.9(4) . . . . ?
N4 C97 C98 C99 171.6(5) . . . . ?
N4 C97 C102 C101 -172.4(5) . . . . ?
N5 C74 C75 C76 175.1(5) . . . . ?
N5 C71 C70 C65 -177.0(5) . . . . ?
N5 C71 C70 C69 1.2(11) . . . . ?
N5 C71 C72 O2 177.6(5) . . . . ?
N5 C71 C72 B2 1.3(8) . . . . ?
N5 C119 C124 C123 -177.8(4) . . . . ?
N5 C119 C120 C121 177.5(5) . . . . ?
N1 C9 C14 C13 -178.6(4) . . . . ?
N1 C9 C10 C11 178.9(5) . . . . ?
N1 C7 C4 C5 177.8(5) . . . . ?
N1 C7 C4 C3 -1.1(11) . . . . ?
C33 N3 C21 C22 -0.4(7) . . . . ?
C33 N3 C21 C20 179.0(4) . . . . ?
C33 N3 C26 C27 -2.1(8) . . . . ?
C33 N3 C26 C25 178.2(5) . . . . ?
C33 C38 C37 C36 -0.5(8) . . . . ?
C78 N6 C80 C79 -0.8(7) . . . . ?
C78 N6 C80 C81 179.0(5) . . . . ?
C78 N6 C87 C92 82.9(6) . . . . ?
C78 N6 C87 C88 -96.8(5) . . . . ?
C78 C73 C74 N5 -179.3(4) . . . . ?
C78 C73 C74 C75 0.8(7) . . . . ?
C78 C73 B2 C79 -3.5(7) . . . . ?
C78 C73 B2 C72 175.6(5) . . . . ?
C73 C78 C77 C76 -1.0(7) . . . . ?
C73 C74 C75 C76 -5.0(8) . . . . ?
C80 N6 C78 C73 1.0(7) . . . . ?
C80 N6 C78 C77 -179.5(4) . . . . ?
C80 N6 C87 C92 -102.5(5) . . . . ?
C80 N6 C87 C88 77.8(6) . . . . ?
C80 C79 B2 C73 3.7(8) . . . . ?
C80 C79 B2 C72 -175.1(6) . . . . ?
C80 C81 C82 O1 -1.0(6) . . . . ?
C80 C81 C82 C83 177.6(5) . . . . ?
C80 C81 C86 C85 179.4(6) . . . . ?
C76 N4 C107 C108 44.4(7) . . . . ?
C76 N4 C107 C112 -137.0(5) . . . . ?
C76 N4 C97 C98 63.6(7) . . . . ?
C76 N4 C97 C102 -122.3(5) . . . . ?
C74 N5 C71 C70 172.1(5) . . . . ?
C74 N5 C71 C72 -5.8(8) . . . . ?
C74 N5 C119 C124 -87.5(6) . . . . ?
C74 N5 C119 C120 93.8(6) . . . . ?
C74 C73 B2 C79 176.1(5) . . . . ?
C74 C73 B2 C72 -4.9(7) . . . . ?
C22 C23 C24 C19 -2.6(8) . . . . ?
C22 C21 C20 C19 -0.2(7) . . . . ?
C22 C21 C20 B1 -179.5(5) . . . . ?
C23 N2 C43 C42 -64.4(7) . . . . ?
C23 N2 C43 C44 121.5(6) . . . . ?
C23 N2 C52 C57 130.5(5) . . . . ?
C23 N2 C52 C53 -52.4(7) . . . . ?
C23 C22 C21 N3 178.7(4) . . . . ?
C23 C22 C21 C20 -0.7(7) . . . . ?
C23 C24 C19 N1 -178.1(5) . . . . ?
C23 C24 C19 C20 1.6(8) . . . . ?
C79 O1 C82 C81 0.4(6) . . . . ?
C79 O1 C82 C83 -178.1(5) . . . . ?
C79 C80 C81 C82 1.2(6) . . . . ?
C79 C80 C81 C86 -176.2(6) . . . . ?
C90 C89 C88 C87 -1.8(8) . . . . ?
C107 N4 C76 C75 9.0(8) . . . . ?
C107 N4 C76 C77 -169.6(5) . . . . ?
C107 N4 C97 C98 -104.8(6) . . . . ?
C107 N4 C97 C102 69.3(6) . . . . ?
C107 C108 C109 C110 -2.8(8) . . . . ?
C71 N5 C74 C73 4.4(7) . . . . ?
C71 N5 C74 C75 -175.7(5) . . . . ?
C71 N5 C119 C124 88.0(6) . . . . ?
C71 N5 C119 C120 -90.8(6) . . . . ?
C71 C70 C69 C68 -176.2(6) . . . . ?
C71 C72 B2 C73 3.7(8) . . . . ?
C71 C72 B2 C79 -177.5(6) . . . . ?
C87 N6 C78 C73 175.3(4) . . . . ?
C87 N6 C78 C77 -5.2(7) . . . . ?
C87 N6 C80 C79 -175.3(5) . . . . ?
C87 N6 C80 C81 4.5(8) . . . . ?
C87 C92 C91 C90 -0.5(8) . . . . ?
C65 O2 C72 C71 -0.1(6) . . . . ?
C65 O2 C72 B2 175.9(5) . . . . ?
C65 C70 C69 C68 1.8(8) . . . . ?
C65 C66 C67 C68 -0.1(10) . . . . ?
C21 N3 C33 C38 94.1(6) . . . . ?
C21 N3 C33 C34 -83.9(6) . . . . ?
C21 N3 C26 C27 177.6(5) . . . . ?
C21 N3 C26 C25 -2.1(7) . . . . ?
C21 C22 C23 N2 -177.0(4) . . . . ?
C21 C22 C23 C24 2.2(8) . . . . ?
C21 C20 C19 N1 179.5(4) . . . . ?
C21 C20 C19 C24 -0.2(7) . . . . ?
C21 C20 B1 C25 0.9(7) . . . . ?
C21 C20 B1 C8 -177.7(5) . . . . ?
C43 N2 C23 C22 -18.0(7) . . . . ?
C43 N2 C23 C24 162.8(5) . . . . ?
C43 N2 C52 C57 -61.7(6) . . . . ?
C43 N2 C52 C53 115.4(5) . . . . ?
C70 C71 C72 O2 -0.7(6) . . . . ?
C70 C71 C72 B2 -176.9(5) . . . . ?
C70 C65 C66 C67 1.3(10) . . . . ?
C70 C69 C68 C67 -0.7(9) . . . . ?
C26 N3 C33 C38 -86.2(6) . . . . ?
C26 N3 C33 C34 95.8(6) . . . . ?
C26 N3 C21 C22 180.0(4) . . . . ?
C26 N3 C21 C20 -0.6(7) . . . . ?
C26 C27 C28 O6 2.1(6) . . . . ?
C26 C27 C28 C29 -178.7(5) . . . . ?
C26 C27 C32 C31 179.5(6) . . . . ?
C26 C25 B1 C20 -3.7(7) . . . . ?
C26 C25 B1 C8 174.5(6) . . . . ?
C75 C76 C77 C78 -3.3(7) . . . . ?
C81 C80 C79 O1 -0.9(6) . . . . ?
C81 C80 C79 B2 178.4(5) . . . . ?
C81 C82 C83 C84 3.2(9) . . . . ?
C81 C86 C85 C84 0.7(9) . . . . ?
C19 N1 C9 C14 -97.9(6) . . . . ?
C19 N1 C9 C10 84.0(6) . . . . ?
C19 N1 C7 C8 1.6(8) . . . . ?
C19 N1 C7 C4 -176.0(5) . . . . ?
C19 C20 B1 C25 -178.3(5) . . . . ?
C19 C20 B1 C8 3.1(7) . . . . ?
C13 C12 C15 C17 -136.2(6) . . . . ?
C13 C12 C15 C18 -14.7(10) . . . . ?
C13 C12 C15 C16 106.8(8) . . . . ?
C13 C12 C11 C10 2.3(9) . . . . ?
C9 N1 C19 C20 175.1(5) . . . . ?
C9 N1 C19 C24 -5.2(7) . . . . ?
C9 N1 C7 C8 -174.8(5) . . . . ?
C9 N1 C7 C4 7.6(8) . . . . ?
C9 C10 C11 C12 -1.8(9) . . . . ?
C27 C26 C25 O6 0.7(6) . . . . ?
C27 C26 C25 B1 -175.3(5) . . . . ?
C27 C28 C29 C30 -0.7(9) . . . . ?
C27 C32 C31 C30 -0.8(9) . . . . ?
C52 N2 C23 C22 149.1(5) . . . . ?
C52 N2 C23 C24 -30.1(7) . . . . ?
C52 N2 C43 C42 127.9(5) . . . . ?
C52 N2 C43 C44 -46.1(7) . . . . ?
C52 C57 C56 C55 -1.0(7) . . . . ?
C52 C57 C56 C58 176.6(5) . . . . ?
C52 C53 C54 C55 0.8(9) . . . . ?
C111 C110 C109 C108 -1.4(9) . . . . ?
C111 C113 C114 O3 0.6(6) . . . . ?
C111 C113 C114 C115 -179.4(6) . . . . ?
C111 C113 C118 C117 -179.4(6) . . . . ?
C97 N4 C76 C75 -158.6(5) . . . . ?
C97 N4 C76 C77 22.8(7) . . . . ?
C97 N4 C107 C108 -147.5(5) . . . . ?
C97 N4 C107 C112 31.2(7) . . . . ?
C97 C98 C99 C100 1.6(10) . . . . ?
C28 O6 C25 C26 0.6(6) . . . . ?
C28 O6 C25 B1 176.3(5) . . . . ?
C28 C27 C32 C31 -0.5(8) . . . . ?
C28 C29 C30 C31 -0.7(10) . . . . ?
C57 C52 C53 C54 -1.9(8) . . . . ?
C57 C56 C55 O4 179.7(5) . . . . ?
C57 C56 C55 C54 -0.1(8) . . . . ?
C57 C56 C58 C60 -178.3(6) . . . . ?
C57 C56 C58 C64 1.8(11) . . . . ?
C92 C87 C88 C89 -0.9(7) . . . . ?
C25 O6 C28 C27 -1.7(6) . . . . ?
C25 O6 C28 C29 179.1(6) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C25 C26 C27 C32 178.3(6) . . . . ?
C91 C90 C89 C88 3.2(8) . . . . ?
C91 C90 C94 C93 52.2(9) . . . . ?
C91 C90 C94 C95 -55.0(9) . . . . ?
C91 C90 C94 C96 178.6(11) . . . . ?
C91 C90 C94 C95A -113.0(15) . . . . ?
C91 C90 C94 C96A 138.3(13) . . . . ?
C91 C90 C94 C93A 7.9(19) . . . . ?
C82 O1 C79 C80 0.3(6) . . . . ?
C82 O1 C79 B2 -179.0(5) . . . . ?
C82 C81 C86 C85 2.3(8) . . . . ?
C82 C83 C84 C85 0.1(9) . . . . ?
C100 C101 C102 C97 0.1(9) . . . . ?
C8 O5 C5 C4 0.0(6) . . . . ?
C8 O5 C5 C6 177.7(6) . . . . ?
C8 C7 C4 C5 -0.1(6) . . . . ?
C8 C7 C4 C3 -179.0(7) . . . . ?
C56 C55 C54 C53 0.2(9) . . . . ?
C56 C58 C64 C63 -179.6(6) . . . . ?
C7 N1 C19 C20 -1.2(7) . . . . ?
C7 N1 C19 C24 178.5(5) . . . . ?
C7 N1 C9 C14 78.6(6) . . . . ?
C7 N1 C9 C10 -99.6(6) . . . . ?
C7 C8 B1 C20 -2.8(8) . . . . ?
C7 C8 B1 C25 179.0(6) . . . . ?
C7 C4 C5 O5 0.0(6) . . . . ?
C7 C4 C5 C6 -177.6(6) . . . . ?
C7 C4 C3 C2 178.5(7) . . . . ?
C38 C33 C34 C35 -2.6(7) . . . . ?
C38 C37 C36 C35 -3.5(8) . . . . ?
C38 C37 C36 C39 173.3(5) . . . . ?
C77 C78 C73 C74 2.3(7) . . . . ?
C77 C78 C73 B2 -178.2(5) . . . . ?
C77 C76 C75 C74 6.3(8) . . . . ?
C72 O2 C65 C70 0.9(6) . . . . ?
C72 O2 C65 C66 -176.8(6) . . . . ?
C72 C71 C70 C65 1.2(6) . . . . ?
C72 C71 C70 C69 179.3(6) . . . . ?
C35 C36 C39 C129 177.2(5) . . . . ?
C35 C36 C39 C40 57.3(7) . . . . ?
C35 C36 C39 C41 -61.1(7) . . . . ?
C89 C90 C91 C92 -2.1(8) . . . . ?
C89 C90 C94 C93 -131.2(8) . . . . ?
C89 C90 C94 C95 121.6(8) . . . . ?
C89 C90 C94 C96 -4.7(13) . . . . ?
C89 C90 C94 C95A 63.6(15) . . . . ?
C89 C90 C94 C96A -45.1(14) . . . . ?
C89 C90 C94 C93A -175.5(18) . . . . ?
C123 C122 C121 C120 0.3(8) . . . . ?
C123 C122 C125 C126 -145.7(6) . . . . ?
C123 C122 C125 C127 -26.5(8) . . . . ?
C123 C122 C125 C128 96.4(8) . . . . ?
C37 C36 C39 C129 0.4(8) . . . . ?
C37 C36 C39 C40 -119.5(6) . . . . ?
C37 C36 C39 C41 122.2(6) . . . . ?
C69 C68 C67 C66 -0.1(10) . . . . ?
C32 C27 C28 O6 -177.8(5) . . . . ?
C32 C27 C28 C29 1.3(8) . . . . ?
C110 O3 C114 C113 -0.6(6) . . . . ?
C110 O3 C114 C115 179.4(6) . . . . ?
C110 C111 C112 C107 -2.5(7) . . . . ?
C110 C111 C113 C114 -0.4(6) . . . . ?
C110 C111 C113 C118 179.1(6) . . . . ?
C12 C13 C14 C9 1.0(8) . . . . ?
C108 C107 C112 C111 -1.5(7) . . . . ?
C34 C33 C38 C37 3.6(7) . . . . ?
C34 C35 C36 C37 4.6(8) . . . . ?
C34 C35 C36 C39 -172.3(5) . . . . ?
C98 C97 C102 C101 1.8(8) . . . . ?
C119 N5 C74 C73 179.8(4) . . . . ?
C119 N5 C74 C75 -0.3(7) . . . . ?
C119 N5 C71 C70 -3.3(8) . . . . ?
C119 N5 C71 C72 178.8(5) . . . . ?
C119 C120 C121 C122 0.6(9) . . . . ?
C46 C47 C42 C43 1.4(10) . . . . ?
C46 C45 C44 C43 0.1(11) . . . . ?
C101 C100 C99 C98 0.2(9) . . . . ?
C101 C100 C103 C105 46.5(11) . . . . ?
C101 C100 C103 C104 143.1(9) . . . . ?
C101 C100 C103 C106 -104.1(16) . . . . ?
C101 C100 C103 C59 -56.5(15) . . . . ?
C101 C100 C103 C1A 22.3(18) . . . . ?
C101 C100 C103 C1B 176.0(19) . . . . ?
C99 C100 C101 C102 -1.1(9) . . . . ?
C99 C100 C103 C105 -140.8(10) . . . . ?
C99 C100 C103 C104 -44.1(11) . . . . ?
C99 C100 C103 C106 68.7(16) . . . . ?
C99 C100 C103 C59 116.3(14) . . . . ?
C99 C100 C103 C1A -164.9(16) . . . . ?
C99 C100 C103 C1B -11(2) . . . . ?
C124 C123 C122 C121 -0.6(8) . . . . ?
C124 C123 C122 C125 -177.7(5) . . . . ?
C124 C119 C120 C121 -1.2(8) . . . . ?
C14 C13 C12 C15 -177.9(5) . . . . ?
C14 C13 C12 C11 -1.9(8) . . . . ?
C14 C9 C10 C11 0.8(8) . . . . ?
C122 C123 C124 C119 -0.1(9) . . . . ?
C36 C35 C34 C33 -1.6(8) . . . . ?
C112 C107 C108 C109 4.2(8) . . . . ?
C112 C111 C110 O3 -177.6(5) . . . . ?
C112 C111 C110 C109 4.1(8) . . . . ?
C112 C111 C113 C114 176.7(6) . . . . ?
C112 C111 C113 C118 -3.8(11) . . . . ?
C113 C111 C110 O3 0.1(6) . . . . ?
C113 C111 C110 C109 -178.3(5) . . . . ?
C113 C111 C112 C107 -179.3(5) . . . . ?
C113 C114 C115 C116 -1.6(9) . . . . ?
C86 C81 C82 O1 177.0(4) . . . . ?
C86 C81 C82 C83 -4.5(8) . . . . ?
C86 C85 C84 C83 -2.0(10) . . . . ?
C88 C87 C92 C91 2.0(7) . . . . ?
C60 O4 C55 C56 -1.9(6) . . . . ?
C60 O4 C55 C54 177.9(6) . . . . ?
C60 C58 C64 C63 0.5(8) . . . . ?
C29 C30 C31 C32 1.5(10) . . . . ?
C102 C97 C98 C99 -2.6(9) . . . . ?
C4 C5 C6 C1 -1.6(10) . . . . ?
C4 C3 C2 C1 -0.7(10) . . . . ?
C120 C119 C124 C123 1.0(8) . . . . ?
C55 O4 C60 C58 1.6(6) . . . . ?
C55 O4 C60 C61 179.5(5) . . . . ?
C55 C56 C58 C60 -0.4(5) . . . . ?
C55 C56 C58 C64 179.7(6) . . . . ?
C114 O3 C110 C111 0.3(6) . . . . ?
C114 O3 C110 C109 178.6(6) . . . . ?
C114 C113 C118 C117 0.0(8) . . . . ?
C58 C56 C55 O4 1.4(6) . . . . ?
C58 C56 C55 C54 -178.4(5) . . . . ?
C58 C60 C61 C62 -1.8(9) . . . . ?
C58 C64 C63 C62 -1.6(9) . . . . ?
C94 C90 C91 C92 174.7(5) . . . . ?
C94 C90 C89 C88 -173.5(5) . . . . ?
C53 C52 C57 C56 1.9(7) . . . . ?
C47 C46 C45 C44 0.9(10) . . . . ?
C47 C46 C49 C48 44.2(9) . . . . ?
C47 C46 C49 C51 163.1(8) . . . . ?
C47 C46 C49 C50 -69.9(10) . . . . ?
C47 C46 C49 C48A -10(2) . . . . ?
C47 C46 C49 C51A 129.4(19) . . . . ?
C47 C46 C49 C50A -120.0(15) . . . . ?
C121 C122 C125 C126 37.3(8) . . . . ?
C121 C122 C125 C127 156.5(6) . . . . ?
C121 C122 C125 C128 -80.6(8) . . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
C64 C63 C62 C61 1.0(11) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C45 C46 C47 C42 -1.6(10) . . . . ?
C45 C46 C49 C48 -140.4(7) . . . . ?
C45 C46 C49 C51 -21.4(11) . . . . ?
C45 C46 C49 C50 105.6(10) . . . . ?
C45 C46 C49 C48A 165.5(18) . . . . ?
C45 C46 C49 C51A -55(2) . . . . ?
C45 C46 C49 C50A 55.4(15) . . . . ?
C66 C65 C70 C71 176.5(6) . . . . ?
C66 C65 C70 C69 -2.1(9) . . . . ?
C63 C62 C61 C60 0.7(10) . . . . ?
C5 O5 C8 C7 0.0(6) . . . . ?
C5 O5 C8 B1 -178.5(6) . . . . ?
C5 C4 C3 C2 -0.4(9) . . . . ?
C5 C6 C1 C2 0.5(10) . . . . ?
C15 C12 C11 C10 178.3(5) . . . . ?
C117 C116 C115 C114 1.0(10) . . . . ?
C118 C113 C114 O3 -179.0(5) . . . . ?
C118 C113 C114 C115 1.1(9) . . . . ?
C118 C117 C116 C115 0.0(10) . . . . ?
C44 C43 C42 C47 -0.3(9) . . . . ?
C103 C100 C101 C102 172.0(5) . . . . ?
C103 C100 C99 C98 -172.9(6) . . . . ?
C11 C12 C15 C17 47.9(8) . . . . ?
C11 C12 C15 C18 169.4(7) . . . . ?
C11 C12 C15 C16 -69.1(8) . . . . ?
C125 C122 C121 C120 177.5(5) . . . . ?
B1 C20 C19 N1 -1.3(7) . . . . ?
B1 C20 C19 C24 179.0(5) . . . . ?
B1 C8 C7 N1 0.6(9) . . . . ?
B1 C8 C7 C4 178.6(5) . . . . ?
C3 C4 C5 O5 179.2(5) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C3 C2 C1 C6 0.6(11) . . . . ?
C49 C46 C47 C42 174.0(6) . . . . ?
C49 C46 C45 C44 -174.8(6) . . . . ?
C61 C60 C58 C56 -178.7(5) . . . . ?
C61 C60 C58 C64 1.2(8) . . . . ?
B2 C73 C74 N5 1.1(7) . . . . ?
B2 C73 C74 C75 -178.8(5) . . . . ?
C116 C117 C118 C113 -0.6(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.537
_oxdiff_exptl_absorpt_empirical_full_min 0.485
####################################################################### 
# 
# 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_OBN-2
_database_code_depnum_ccdc_archive 'CCDC 2348529'
loop_
_audit_author_name
_audit_author_address
'Wenkun Han'
;Jilin OLed Materials Tech Co Ltd
China
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2024-03-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H62 B N3 O3'
_chemical_formula_sum            'C67 H62 B N3 O3'
_chemical_formula_weight         968.00
_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                   11.6346(2)
_cell_length_b                   17.7298(3)
_cell_length_c                   28.1997(4)
_cell_angle_alpha                85.7520(10)
_cell_angle_beta                 80.755(2)
_cell_angle_gamma                73.168(2)
_cell_volume                     5493.14(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20426
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      73.7870
_cell_measurement_theta_min      2.6000
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67907
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.223
_diffrn_reflns_theta_min         2.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00 107.00   0.50    0.10    --   39.95  57.00   0.00  122
  2  ω     24.00 177.00   0.50    0.40    --  108.87   0.00  60.00  306
  3  ω    100.00 135.00   0.50    0.40    --  108.87 131.00  41.00   70
  4  ω    107.00 132.00   0.50    0.40    --  108.87 138.00-142.00   50
  5  ω     82.00 160.00   0.50    0.40    --  108.87  45.00-150.00  156
  6  ω    125.00 155.00   0.50    0.40    --  108.87  15.00-150.00   60
  7  ω     29.00 117.00   0.50    0.40    --  108.87  15.00-150.00  176
  8  ω     36.00 108.00   0.50    0.40    --  108.87-125.00 -60.00  144
  9  ω     68.00 111.00   0.50    0.40    --  108.87-131.00 -29.00   86
 10  ω     38.00 103.00   0.50    0.10    --   39.95-131.00 -29.00  130
 11  ω     73.00 104.00   0.50    0.40    --  108.87 -94.00  30.00   62
 12  ω     77.00 111.00   0.50    0.40    --  108.87-125.00  60.00   68
 13  ω     34.00 104.00   0.50    0.40    --  108.87 -94.00 120.00  140
 14  ω     35.00  76.00   0.50    0.40    --  108.87-125.00 120.00   82
 15  ω     61.00 121.00   0.50    0.40    --  108.87-138.00 155.00  120
 16  ω     53.00 105.00   0.50    0.10    --   39.95-138.00 155.00  104
 17  ω     39.00  95.00   0.50    0.40    --  108.87-125.00 -90.00  112
 18  ω    -50.00 -17.00   0.50    0.40    --  -94.50  45.00-180.00   66
 19  ω    -50.00 -16.00   0.50    0.40    --  -94.50  45.00 -90.00   68
 20  ω    -51.00 -16.00   0.50    0.40    --  -94.50  45.00 -30.00   70
 21  ω    -51.00 -25.00   0.50    0.40    --  -94.50  45.00   0.00   52
 22  ω    -49.00 -16.00   0.50    0.40    --  -94.50  45.00  30.00   66
 23  ω    -51.00 -15.00   0.50    0.40    --  -94.50  45.00 150.00   72
 24  ω   -104.00 -71.00   0.50    0.10    --  -39.95 -57.00 -30.00   66
 25  ω    -98.00 -70.00   0.50    0.10    --  -39.95-131.00 -29.00   56
 26  ω   -117.00 -92.00   0.50    0.40    --  -94.50-131.00 -29.00   50
 27  ω   -107.00 -81.00   0.50    0.10    --  -39.95-138.00 155.00   52
 28  ω   -115.00 -76.00   0.50    0.40    --  -94.50-138.00 155.00   78
 29  ω   -168.00 -83.00   0.50    0.40    --  -94.50 -94.00 -60.00  170
 30  ω   -162.00 -67.00   0.50    0.40    --  -94.50 -61.00  30.00  190
 31  ω    -27.00  43.00   0.50    0.10    --  -39.95  19.00 120.00  140
 32  ω    -21.00  45.00   0.50    0.10    --  -39.95  19.00 -30.00  132
 33  ω    -27.00  45.00   0.50    0.10    --  -39.95  19.00-150.00  144
 34  ω     12.00  46.00   0.50    0.10    --  -39.95  19.00  60.00   68
 35  ω    -78.00 -53.00   0.50    0.40    --  -94.50 131.00  41.00   50
 36  ω    -82.00 -57.00   0.50    0.40    --  -94.50 138.00-142.00   50
 37  ω    -62.00 -36.00   0.50    0.10    --  -39.95 131.00  41.00   52
 38  ω    -76.00 -50.00   0.50    0.10    --  -39.95 138.00-142.00   52
 39  ω     34.00  59.00   0.50    0.40    --  108.87 -61.00 -30.00   50
 40  ω     34.00  63.00   0.50    0.40    --  108.87 -77.00 -60.00   58
 41  ω     42.00  71.00   0.50    0.40    --  108.87 -61.00-150.00   58
 42  ω     39.00  66.00   0.50    0.40    --  108.87 -61.00   0.00   54
 43  ω     36.00  69.00   0.50    0.40    --  108.87 -61.00  30.00   66
 44  ω     36.00  76.00   0.50    0.40    --  108.87 -77.00 150.00   80
 45  ω     42.00  68.00   0.50    0.40    --  108.87 -77.00   0.00   52
 46  ω     35.00  68.00   0.50    0.40    --  108.87 -61.00 -60.00   66
 47  ω     77.00 103.00   0.50    0.40    --  108.87 -77.00 -60.00   52
 48  ω     41.00  70.00   0.50    0.40    --  108.87 -61.00-180.00   58
 49  ω     76.00 107.00   0.50    0.40    --  108.87-105.00 -48.82   62
 50  ω     45.00  70.00   0.50    0.40    --  108.87-105.00 -48.82   50
 51  ω    102.00 127.00   0.50    0.40    --  108.87-145.00-104.36   50
 52  ω     77.00 111.00   0.50    0.40    --  108.87-125.00-150.00   68
 53  ω     74.00 100.00   0.50    0.40    --  108.87 -94.00-180.00   52
 54  ω     47.00  73.00   0.50    0.40    --  108.87 -94.00-180.00   52
 55  ω     84.00 111.00   0.50    0.40    --  108.87-125.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258087000
_diffrn_orient_matrix_UB_12      0.0100947000
_diffrn_orient_matrix_UB_13      -0.0550621000
_diffrn_orient_matrix_UB_21      -0.0722738000
_diffrn_orient_matrix_UB_22      -0.0582848000
_diffrn_orient_matrix_UB_23      -0.0057611000
_diffrn_orient_matrix_UB_31      -0.1168930000
_diffrn_orient_matrix_UB_32      0.0689132000
_diffrn_orient_matrix_UB_33      0.0010650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15364
_reflns_number_total             21607
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         21607
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1565P)²+3.1279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2696
_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. Uiso/Uaniso restraints and constraints
Uanis(C109) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 C48, C49, C50, C44, C51
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C106, C108, C103, C109, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C29, C27, C30, C24, C28
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C69(H69), C70(H70), C71(H71), C72(H72), C78(H78), C81(H81), C85(H85),
 C86(H86), C87(H87), C88(H88), C90(H90), C92(H92), C94(H94), C95(H95),
 C101(H101), C102(H102), C104(H104), C105(H105), C111(H111), C112(H112),
 C115(H115), C118(H118), C119(H119), C120(H120), C121(H121), C126(H126),
 C127(H127), C129(H129), C130(H130), C1(H1), C2(H2), C9(H9), C11(H11), C17(H17),
  C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
 C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C53(H53), C54(H54), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C67(H67)
4.b Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C107(H10A,H10B,
 H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I), C123(H12A,H12B,H12C),
 C124(H12D,H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C134(H13G,
 H13H,H13I), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C)
;
_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
B1 B 0.4467(3) 0.35779(18) 1.00855(11) 0.0291(6) Uani 1 1 d . . . . .
C68 C 0.4053(2) 0.53266(16) 1.07945(10) 0.0308(6) Uani 1 1 d . . . . .
C69 C 0.4254(3) 0.57433(18) 1.11547(11) 0.0384(6) Uani 1 1 d . . . . .
H69 H 0.485542 0.551296 1.135478 0.046 Uiso 1 1 calc R U . . .
C70 C 0.3529(3) 0.65157(19) 1.12077(11) 0.0407(7) Uani 1 1 d . . . . .
H70 H 0.363307 0.682252 1.145136 0.049 Uiso 1 1 calc R U . . .
C71 C 0.2653(3) 0.68498(17) 1.09105(11) 0.0373(6) Uani 1 1 d . . . . .
H71 H 0.217187 0.737950 1.095646 0.045 Uiso 1 1 calc R U . . .
C72 C 0.2468(3) 0.64286(17) 1.05507(11) 0.0333(6) Uani 1 1 d . . . . .
H72 H 0.187400 0.666461 1.034819 0.040 Uiso 1 1 calc R U . . .
C73 C 0.3177(2) 0.56443(16) 1.04915(10) 0.0292(5) Uani 1 1 d . . . . .
C74 C 0.3266(2) 0.49922(16) 1.01920(10) 0.0279(5) Uani 1 1 d . . . . .
C75 C 0.4156(2) 0.43580(16) 1.03230(10) 0.0291(5) Uani 1 1 d . . . . .
C76 C 0.3634(2) 0.35768(15) 0.97213(10) 0.0282(5) Uani 1 1 d . . . . .
C77 C 0.2729(2) 0.42698(15) 0.96053(10) 0.0280(5) Uani 1 1 d . . . . .
C78 C 0.1955(2) 0.42665(16) 0.92740(10) 0.0292(5) Uani 1 1 d . . . . .
H78 H 0.137897 0.474139 0.919422 0.035 Uiso 1 1 calc R U . . .
C79 C 0.2031(2) 0.35659(16) 0.90614(10) 0.0306(6) Uani 1 1 d . . . . .
C80 C 0.3722(2) 0.28887(16) 0.94718(10) 0.0294(5) Uani 1 1 d . . . . .
C81 C 0.2923(2) 0.28781(16) 0.91530(10) 0.0320(6) Uani 1 1 d . . . . .
H81 H 0.298790 0.240475 0.899994 0.038 Uiso 1 1 calc R U . . .
C82 C 0.5472(2) 0.21725(16) 0.98501(10) 0.0292(5) Uani 1 1 d . . . . .
C83 C 0.5417(2) 0.28014(17) 1.01192(10) 0.0305(5) Uani 1 1 d . . . . .
C84 C 0.7052(3) 0.18569(17) 1.02584(10) 0.0341(6) Uani 1 1 d . . . . .
C85 C 0.8097(3) 0.1439(2) 1.04442(12) 0.0439(7) Uani 1 1 d . . . . .
H85 H 0.843605 0.166868 1.066108 0.053 Uiso 1 1 calc R U . . .
C86 C 0.8620(3) 0.0674(2) 1.02983(13) 0.0466(8) Uani 1 1 d . . . . .
H86 H 0.933190 0.036692 1.041999 0.056 Uiso 1 1 calc R U . . .
C87 C 0.8125(3) 0.03414(19) 0.99752(12) 0.0432(7) Uani 1 1 d . . . . .
H87 H 0.850919 -0.018673 0.988180 0.052 Uiso 1 1 calc R U . . .
C88 C 0.5388(3) 0.14440(17) 0.88185(11) 0.0362(6) Uani 1 1 d . . . . .
H88 H 0.573431 0.184680 0.867778 0.043 Uiso 1 1 calc R U . . .
C89 C 0.4774(2) 0.15129(15) 0.92812(10) 0.0290(5) Uani 1 1 d . . . . .
C90 C 0.7086(3) 0.07637(17) 0.97880(11) 0.0360(6) Uani 1 1 d . . . . .
H90 H 0.676142 0.053492 0.956586 0.043 Uiso 1 1 calc R U . . .
C91 C 0.6529(2) 0.15410(17) 0.99368(10) 0.0321(6) Uani 1 1 d . . . . .
C92 C 0.5500(3) 0.07868(18) 0.85593(11) 0.0377(6) Uani 1 1 d . . . . .
H92 H 0.591804 0.074683 0.823975 0.045 Uiso 1 1 calc R U . . .
C93 C 0.5012(2) 0.01817(16) 0.87572(11) 0.0328(6) Uani 1 1 d . . . . .
C94 C 0.4417(3) 0.02626(18) 0.92244(12) 0.0413(7) Uani 1 1 d . . . . .
H94 H 0.409024 -0.014563 0.937039 0.050 Uiso 1 1 calc R U . . .
C95 C 0.4284(3) 0.09194(18) 0.94842(12) 0.0400(7) Uani 1 1 d . . . . .
H95 H 0.385559 0.096419 0.980223 0.048 Uiso 1 1 calc R U . . .
C96 C 0.5067(3) -0.05193(19) 0.84604(13) 0.0435(7) Uani 1 1 d . . . . .
C97 C 0.3997(5) -0.0277(3) 0.8182(2) 0.0841(16) Uani 1 1 d . . . . .
H97A H 0.323847 -0.017659 0.840768 0.126 Uiso 1 1 calc R U . . .
H97B H 0.404270 -0.070180 0.796992 0.126 Uiso 1 1 calc R U . . .
H97C H 0.401860 0.020259 0.798903 0.126 Uiso 1 1 calc R U . . .
C98 C 0.6266(5) -0.0760(3) 0.8121(2) 0.0894(18) Uani 1 1 d . . . . .
H98A H 0.631054 -0.033255 0.788409 0.134 Uiso 1 1 calc R U . . .
H98B H 0.631357 -0.123699 0.795551 0.134 Uiso 1 1 calc R U . . .
H98C H 0.694265 -0.086422 0.830636 0.134 Uiso 1 1 calc R U . . .
C99 C 0.4998(4) -0.1241(2) 0.87825(16) 0.0580(10) Uani 1 1 d . . . . .
H99A H 0.561139 -0.134480 0.899849 0.087 Uiso 1 1 calc R U . . .
H99B H 0.515004 -0.169870 0.858295 0.087 Uiso 1 1 calc R U . . .
H99C H 0.418951 -0.114114 0.897278 0.087 Uiso 1 1 calc R U . . .
C100 C 0.0936(2) 0.28704(16) 0.86320(10) 0.0309(6) Uani 1 1 d . . . . .
C101 C 0.0790(3) 0.27813(18) 0.81617(11) 0.0367(6) Uani 1 1 d . . . . .
H101 H 0.092061 0.316442 0.792125 0.044 Uiso 1 1 calc R U . . .
C102 C 0.0458(3) 0.21423(18) 0.80402(11) 0.0386(6) Uani 1 1 d . . . . .
H102 H 0.035297 0.210062 0.771686 0.046 Uiso 1 1 calc R U . . .
C103 C 0.0271(3) 0.15574(17) 0.83747(11) 0.0361(6) Uani 1 1 d . . . . .
C104 C 0.0441(3) 0.16478(18) 0.88417(11) 0.0372(6) Uani 1 1 d . . . . .
H104 H 0.033537 0.125566 0.907961 0.045 Uiso 1 1 calc R U . . .
C105 C 0.0760(3) 0.22937(18) 0.89725(11) 0.0357(6) Uani 1 1 d . . . . .
H105 H 0.085761 0.233947 0.929629 0.043 Uiso 1 1 calc R U . . .
C106 C -0.0136(3) 0.0878(2) 0.82180(14) 0.0493(8) Uani 1 1 d . . . . .
C107 C -0.1373(4) 0.1222(3) 0.8042(2) 0.0720(12) Uani 1 1 d . . . . .
H10A H -0.198235 0.146530 0.831020 0.108 Uiso 1 1 calc R U . . .
H10B H -0.161515 0.079851 0.791669 0.108 Uiso 1 1 calc R U . . .
H10C H -0.130949 0.161996 0.778661 0.108 Uiso 1 1 calc R U . . .
C108 C 0.0762(4) 0.0459(2) 0.77965(17) 0.0633(10) Uani 1 1 d . . . . .
H10D H 0.082236 0.083808 0.752925 0.095 Uiso 1 1 calc R U . . .
H10E H 0.047844 0.003720 0.769238 0.095 Uiso 1 1 calc R U . . .
H10F H 0.156193 0.023224 0.789781 0.095 Uiso 1 1 calc R U . . .
C109 C -0.0215(6) 0.0269(3) 0.8622(2) 0.0886(14) Uani 1 1 d . U . . .
H10G H 0.056445 0.008275 0.874405 0.133 Uiso 1 1 calc R U . . .
H10H H -0.040581 -0.017701 0.849935 0.133 Uiso 1 1 calc R U . . .
H10I H -0.085414 0.050855 0.888215 0.133 Uiso 1 1 calc R U . . .
C110 C 0.0634(2) 0.42801(16) 0.85089(10) 0.0318(6) Uani 1 1 d . . . . .
C111 C -0.0630(3) 0.45522(18) 0.85573(12) 0.0371(6) Uani 1 1 d . . . . .
H111 H -0.111438 0.426830 0.875468 0.044 Uiso 1 1 calc R U . . .
C112 C -0.1170(3) 0.52352(18) 0.83165(12) 0.0382(6) Uani 1 1 d . . . . .
H112 H -0.202934 0.542296 0.834574 0.046 Uiso 1 1 calc R U . . .
C113 C 0.0807(2) 0.53925(16) 0.79741(10) 0.0309(6) Uani 1 1 d . . . . .
C114 C -0.0457(2) 0.56481(16) 0.80316(11) 0.0334(6) Uani 1 1 d . . . . .
C115 C 0.1331(2) 0.46970(16) 0.82186(11) 0.0320(6) Uani 1 1 d . . . . .
H115 H 0.219010 0.450326 0.818516 0.038 Uiso 1 1 calc R U . . .
C116 C -0.0461(3) 0.68531(17) 0.76100(11) 0.0361(6) Uani 1 1 d . . . . .
C117 C 0.0801(3) 0.66580(18) 0.75313(11) 0.0377(6) Uani 1 1 d . . . . .
C118 C 0.1301(3) 0.7254(2) 0.73279(14) 0.0527(9) Uani 1 1 d . . . . .
H118 H 0.215934 0.714585 0.726278 0.063 Uiso 1 1 calc R U . . .
C119 C 0.0591(4) 0.7995(2) 0.72184(18) 0.0658(12) Uani 1 1 d . . . . .
H119 H 0.096027 0.838887 0.708145 0.079 Uiso 1 1 calc R U . . .
C120 C -0.0656(4) 0.8164(2) 0.73076(17) 0.0612(11) Uani 1 1 d . . . . .
H120 H -0.114615 0.867594 0.723440 0.073 Uiso 1 1 calc R U . . .
C121 C -0.1187(3) 0.7593(2) 0.75018(13) 0.0465(8) Uani 1 1 d . . . . .
H121 H -0.204639 0.770554 0.756157 0.056 Uiso 1 1 calc R U . . .
C122 C 0.1588(3) 0.58323(18) 0.76425(11) 0.0346(6) Uani 1 1 d . . . . .
C123 C 0.2084(3) 0.5387(2) 0.71755(13) 0.0522(8) Uani 1 1 d . . . . .
H12A H 0.255763 0.484871 0.724823 0.078 Uiso 1 1 calc R U . . .
H12B H 0.260424 0.565791 0.696488 0.078 Uiso 1 1 calc R U . . .
H12C H 0.140667 0.536987 0.701386 0.078 Uiso 1 1 calc R U . . .
C124 C 0.2658(3) 0.58779(19) 0.78860(13) 0.0431(7) Uani 1 1 d . . . . .
H12D H 0.234618 0.613892 0.819385 0.065 Uiso 1 1 calc R U . . .
H12E H 0.313447 0.617983 0.767741 0.065 Uiso 1 1 calc R U . . .
H12F H 0.317422 0.534415 0.794181 0.065 Uiso 1 1 calc R U . . .
C125 C 0.1735(2) 0.56763(15) 0.96902(10) 0.0289(5) Uani 1 1 d . . . . .
C126 C 0.2076(2) 0.61230(17) 0.93026(11) 0.0341(6) Uani 1 1 d . . . . .
H126 H 0.289612 0.599374 0.915062 0.041 Uiso 1 1 calc R U . . .
C127 C 0.1217(3) 0.67634(17) 0.91349(11) 0.0355(6) Uani 1 1 d . . . . .
H127 H 0.145906 0.707078 0.886798 0.043 Uiso 1 1 calc R U . . .
C128 C 0.0009(2) 0.69649(16) 0.93495(11) 0.0327(6) Uani 1 1 d . . . . .
C129 C -0.0306(2) 0.65194(17) 0.97531(11) 0.0342(6) Uani 1 1 d . . . . .
H129 H -0.111799 0.665782 0.991340 0.041 Uiso 1 1 calc R U . . .
C130 C 0.0544(2) 0.58806(16) 0.99237(10) 0.0320(6) Uani 1 1 d . . . . .
H130 H 0.031574 0.558358 1.019841 0.038 Uiso 1 1 calc R U . . .
C131 C -0.0982(3) 0.76212(17) 0.91456(12) 0.0393(7) Uani 1 1 d . . . . .
C132 C -0.0465(3) 0.8064(2) 0.87177(14) 0.0511(8) Uani 1 1 d . . . . .
H13A H 0.013104 0.829136 0.881618 0.077 Uiso 1 1 calc R U . . .
H13B H -0.112325 0.848630 0.860484 0.077 Uiso 1 1 calc R U . . .
H13C H -0.006931 0.769755 0.845756 0.077 Uiso 1 1 calc R U . . .
C133 C -0.1640(4) 0.8207(2) 0.95392(15) 0.0620(11) Uani 1 1 d . . . . .
H13D H -0.200581 0.793307 0.981014 0.093 Uiso 1 1 calc R U . . .
H13E H -0.227695 0.862692 0.941147 0.093 Uiso 1 1 calc R U . . .
H13F H -0.105925 0.843555 0.964844 0.093 Uiso 1 1 calc R U . . .
C134 C -0.1868(3) 0.7236(2) 0.89778(15) 0.0525(9) Uani 1 1 d . . . . .
H13G H -0.142149 0.683514 0.874239 0.079 Uiso 1 1 calc R U . . .
H13H H -0.248800 0.763900 0.882956 0.079 Uiso 1 1 calc R U . . .
H13I H -0.225860 0.698751 0.925457 0.079 Uiso 1 1 calc R U . . .
N4 N 0.25888(19) 0.49700(13) 0.98358(8) 0.0284(5) Uani 1 1 d . . . . .
N5 N 0.4639(2) 0.21993(13) 0.95464(9) 0.0317(5) Uani 1 1 d . . . . .
N6 N 0.1200(2) 0.35643(14) 0.87499(9) 0.0343(5) Uani 1 1 d . . . . .
O1 O 0.46677(17) 0.45545(11) 1.06983(7) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.64000(17) 0.26067(12) 1.03751(7) 0.0340(4) Uani 1 1 d . . . . .
O3 O -0.10868(18) 0.63223(12) 0.78061(9) 0.0409(5) Uani 1 1 d . . . . .
B2 B 0.3372(3) 0.86019(19) 0.64759(12) 0.0338(7) Uani 1 1 d . . . . .
C1 C -0.0192(3) 1.1418(2) 0.56524(17) 0.0558(10) Uani 1 1 d . . . . .
H1 H -0.055692 1.179027 0.542156 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0777(3) 1.0779(2) 0.55013(15) 0.0504(8) Uani 1 1 d . . . . .
H2 H 0.107484 1.070236 0.516927 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1309(3) 1.02465(19) 0.58513(13) 0.0425(7) Uani 1 1 d . . . . .
C4 C 0.0824(3) 1.03654(19) 0.63348(14) 0.0437(7) Uani 1 1 d . . . . .
C5 C 0.2341(3) 0.95505(18) 0.58639(12) 0.0376(6) Uani 1 1 d . . . . .
C6 C 0.2380(3) 0.93010(18) 0.63361(11) 0.0372(6) Uani 1 1 d . . . . .
C7 C 0.4289(3) 0.82392(16) 0.60449(10) 0.0323(6) Uani 1 1 d . . . . .
C8 C 0.4197(3) 0.85555(16) 0.55649(11) 0.0343(6) Uani 1 1 d . . . . .
C9 C 0.5110(3) 0.82770(18) 0.51820(11) 0.0374(6) Uani 1 1 d . . . . .
H9 H 0.501976 0.848893 0.486626 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6156(3) 0.76863(19) 0.52634(11) 0.0408(7) Uani 1 1 d . . . . .
C11 C 0.6233(3) 0.73145(18) 0.57167(11) 0.0404(7) Uani 1 1 d . . . . .
H11 H 0.690634 0.687492 0.576293 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5325(3) 0.75871(17) 0.60999(10) 0.0349(6) Uani 1 1 d . . . . .
C13 C 0.3689(3) 0.81874(17) 0.69431(10) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.4666(3) 0.75324(17) 0.69584(10) 0.0337(6) Uani 1 1 d . . . . .
C15 C 0.4687(3) 0.72528(18) 0.74555(10) 0.0351(6) Uani 1 1 d . . . . .
C16 C 0.3677(3) 0.77911(18) 0.77038(11) 0.0359(6) Uani 1 1 d . . . . .
C17 C 0.3334(3) 0.7738(2) 0.81999(11) 0.0423(7) Uani 1 1 d . . . . .
H17 H 0.264425 0.810776 0.836110 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4050(3) 0.7119(2) 0.84457(11) 0.0447(8) Uani 1 1 d . . . . .
H18 H 0.384468 0.705952 0.878361 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5065(3) 0.6582(2) 0.82064(12) 0.0460(8) Uani 1 1 d . . . . .
H19 H 0.554298 0.616702 0.838529 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5391(3) 0.6640(2) 0.77135(11) 0.0429(7) Uani 1 1 d . . . . .
H20 H 0.608212 0.626845 0.755434 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6379(3) 0.64948(18) 0.65960(11) 0.0372(6) Uani 1 1 d . . . . .
C22 C 0.7486(3) 0.64665(19) 0.67179(11) 0.0411(7) Uani 1 1 d . . . . .
H22 H 0.765437 0.694185 0.677610 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8358(3) 0.5755(2) 0.67571(12) 0.0448(7) Uani 1 1 d . . . . .
H23 H 0.909674 0.574915 0.686160 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8188(3) 0.5054(2) 0.66493(14) 0.0504(8) Uani 1 1 d . . . . .
C25 C 0.7086(4) 0.5088(2) 0.65140(17) 0.0602(10) Uani 1 1 d . . . . .
H25 H 0.694253 0.461636 0.643273 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6174(3) 0.5800(2) 0.64935(16) 0.0545(9) Uani 1 1 d . . . . .
H26 H 0.541405 0.580487 0.640902 0.065 Uiso 1 1 calc R U . . .
C27 C 0.9226(4) 0.4282(2) 0.66666(18) 0.0675(11) Uani 1 1 d . . . . .
C28 C 1.0394(4) 0.4406(3) 0.6316(2) 0.0834(14) Uani 1 1 d . . . . .
H28A H 1.017465 0.458319 0.599704 0.125 Uiso 1 1 calc R U . . .
H28B H 1.103942 0.390660 0.629118 0.125 Uiso 1 1 calc R U . . .
H28C H 1.068085 0.480419 0.644741 0.125 Uiso 1 1 calc R U . . .
C29 C 0.9608(6) 0.4121(3) 0.7129(2) 0.0944(18) Uani 1 1 d . . . . .
H29A H 0.988153 0.455887 0.721576 0.142 Uiso 1 1 calc R U . . .
H29B H 1.027765 0.363400 0.712060 0.142 Uiso 1 1 calc R U . . .
H29C H 0.892769 0.405904 0.736774 0.142 Uiso 1 1 calc R U . . .
C30 C 0.8946(4) 0.3608(2) 0.64621(19) 0.0668(11) Uani 1 1 d . . . . .
H30A H 0.822191 0.350796 0.665454 0.100 Uiso 1 1 calc R U . . .
H30B H 0.963547 0.313491 0.646886 0.100 Uiso 1 1 calc R U . . .
H30C H 0.879731 0.374083 0.612960 0.100 Uiso 1 1 calc R U . . .
C31 C 0.3116(3) 0.95059(19) 0.50041(12) 0.0396(7) Uani 1 1 d . . . . .
C32 C 0.2653(3) 0.9167(2) 0.46867(13) 0.0514(9) Uani 1 1 d . . . . .
H32 H 0.228947 0.875759 0.479467 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2710(4) 0.9419(2) 0.42101(14) 0.0564(9) Uani 1 1 d . . . . .
H33 H 0.236920 0.918620 0.399549 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3260(3) 1.0008(2) 0.40380(13) 0.0466(8) Uani 1 1 d . . . . .
C35 C 0.3669(3) 1.03678(19) 0.43725(12) 0.0414(7) Uani 1 1 d . . . . .
H35 H 0.400774 1.079000 0.426877 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3598(3) 1.01288(18) 0.48536(12) 0.0389(6) Uani 1 1 d . . . . .
H36 H 0.387424 1.038765 0.507649 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3490(4) 1.0223(2) 0.35021(13) 0.0547(9) Uani 1 1 d . . . . .
C38 C 0.4850(5) 0.9907(3) 0.33314(17) 0.0783(13) Uani 1 1 d . . . . .
H38A H 0.529809 1.011991 0.352799 0.117 Uiso 1 1 calc R U . . .
H38B H 0.503075 1.006702 0.299403 0.117 Uiso 1 1 calc R U . . .
H38C H 0.509394 0.932989 0.336255 0.117 Uiso 1 1 calc R U . . .
C39 C 0.2775(5) 0.9872(3) 0.32124(15) 0.0724(13) Uani 1 1 d . . . . .
H39A H 0.301690 0.929648 0.325516 0.109 Uiso 1 1 calc R U . . .
H39B H 0.294490 1.001391 0.287114 0.109 Uiso 1 1 calc R U . . .
H39C H 0.190442 1.007993 0.332526 0.109 Uiso 1 1 calc R U . . .
C40 C 0.3101(5) 1.1125(3) 0.34251(15) 0.0653(11) Uani 1 1 d . . . . .
H40A H 0.223826 1.133416 0.355140 0.098 Uiso 1 1 calc R U . . .
H40B H 0.323302 1.125701 0.308080 0.098 Uiso 1 1 calc R U . . .
H40C H 0.358264 1.135737 0.359403 0.098 Uiso 1 1 calc R U . . .
C41 C 0.8416(3) 0.7251(2) 0.50497(12) 0.0456(7) Uani 1 1 d . . . . .
C42 C 0.9267(4) 0.6621(3) 0.48337(16) 0.0658(11) Uani 1 1 d . . . . .
H42 H 0.907605 0.635783 0.458852 0.079 Uiso 1 1 calc R U . . .
C43 C 1.0414(4) 0.6365(3) 0.49730(17) 0.0773(14) Uani 1 1 d . . . . .
H43 H 1.098445 0.590396 0.483972 0.093 Uiso 1 1 calc R U . . .
C44 C 1.0735(4) 0.6787(3) 0.53112(18) 0.0688(12) Uani 1 1 d . . . . .
C45 C 0.9856(4) 0.7424(3) 0.55102(16) 0.0632(10) Uani 1 1 d . . . . .
H45 H 1.003690 0.770853 0.574753 0.076 Uiso 1 1 calc R U . . .
C46 C 0.8701(3) 0.7666(3) 0.53722(14) 0.0553(9) Uani 1 1 d . . . . .
H46 H 0.811730 0.812179 0.550567 0.066 Uiso 1 1 calc R U . . .
C47 C -0.0157(3) 1.0999(2) 0.64947(16) 0.0518(9) Uani 1 1 d . . . . .
H47 H -0.047443 1.106634 0.682584 0.062 Uiso 1 1 calc R U . . .
C48 C 1.1982(4) 0.6553(3) 0.54577(18) 0.0691(11) Uani 1 1 d . . . . .
C49 C 1.1945(7) 0.6265(5) 0.5965(3) 0.119(2) Uani 1 1 d . U . . .
H49A H 1.143823 0.668918 0.617461 0.178 Uiso 1 1 calc R U . . .
H49B H 1.277009 0.609974 0.604743 0.178 Uiso 1 1 calc R U . . .
H49C H 1.160320 0.581622 0.600758 0.178 Uiso 1 1 calc R U . . .
C50 C 1.2649(5) 0.7121(4) 0.5348(3) 0.118(3) Uani 1 1 d . . . . .
H50A H 1.261586 0.730810 0.501328 0.177 Uiso 1 1 calc R U . . .
H50B H 1.349611 0.687657 0.539345 0.177 Uiso 1 1 calc R U . . .
H50C H 1.229305 0.756632 0.556170 0.177 Uiso 1 1 calc R U . . .
C51 C 1.2879(7) 0.5772(5) 0.5188(3) 0.121(2) Uani 1 1 d . . . . .
H51A H 1.263598 0.530608 0.532188 0.182 Uiso 1 1 calc R U . . .
H51B H 1.371609 0.571333 0.523668 0.182 Uiso 1 1 calc R U . . .
H51C H 1.282465 0.582760 0.484343 0.182 Uiso 1 1 calc R U . . .
C52 C 0.7060(3) 0.7510(2) 0.44109(12) 0.0455(7) Uani 1 1 d . . . . .
C53 C 0.7695(3) 0.7908(2) 0.40760(13) 0.0492(8) Uani 1 1 d . . . . .
H53 H 0.821741 0.817124 0.417529 0.059 Uiso 1 1 calc R U . . .
C54 C 0.7566(3) 0.7922(2) 0.35955(14) 0.0540(9) Uani 1 1 d . . . . .
H54 H 0.801639 0.818253 0.336321 0.065 Uiso 1 1 calc R U . . .
C55 C 0.6801(3) 0.7564(2) 0.34570(11) 0.0436(7) Uani 1 1 d . . . . .
C56 C 0.6145(3) 0.7147(2) 0.37792(12) 0.0422(7) Uani 1 1 d . . . . .
C57 C 0.6300(3) 0.7146(2) 0.42638(12) 0.0447(7) Uani 1 1 d . . . . .
H57 H 0.585720 0.688265 0.449742 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6086(3) 0.7180(3) 0.27886(13) 0.0548(9) Uani 1 1 d . . . . .
C59 C 0.6158(4) 0.7212(3) 0.22941(14) 0.0614(10) Uani 1 1 d . . . . .
H59 H 0.662008 0.751903 0.210490 0.074 Uiso 1 1 calc R U . . .
C60 C 0.5556(4) 0.6797(3) 0.20741(15) 0.0630(11) Uani 1 1 d . . . . .
H60 H 0.560362 0.681726 0.173417 0.076 Uiso 1 1 calc R U . . .
C61 C 0.4891(4) 0.6354(3) 0.23510(15) 0.0642(10) Uani 1 1 d . . . . .
H61 H 0.448096 0.606452 0.220327 0.077 Uiso 1 1 calc R U . . .
C62 C 0.4821(4) 0.6334(3) 0.28464(15) 0.0592(9) Uani 1 1 d . . . . .
H62 H 0.435123 0.603124 0.303407 0.071 Uiso 1 1 calc R U . . .
C63 C 0.5416(3) 0.6743(2) 0.30794(13) 0.0464(7) Uani 1 1 d . . . . .
C64 C 0.5295(3) 0.6729(2) 0.36273(12) 0.0459(7) Uani 1 1 d . . . . .
C65 C 0.3982(3) 0.7159(3) 0.38298(16) 0.0628(10) Uani 1 1 d . . . . .
H65A H 0.391078 0.719722 0.417878 0.094 Uiso 1 1 calc R U . . .
H65B H 0.343886 0.686561 0.375715 0.094 Uiso 1 1 calc R U . . .
H65C H 0.375699 0.769014 0.368276 0.094 Uiso 1 1 calc R U . . .
C66 C 0.5613(5) 0.5869(2) 0.38183(15) 0.0627(10) Uani 1 1 d . . . . .
H66A H 0.645160 0.559599 0.368726 0.094 Uiso 1 1 calc R U . . .
H66B H 0.506211 0.560439 0.371940 0.094 Uiso 1 1 calc R U . . .
H66C H 0.552729 0.586002 0.416997 0.094 Uiso 1 1 calc R U . . .
C67 C -0.0642(3) 1.1523(2) 0.61434(17) 0.0564(10) Uani 1 1 d . . . . .
H67 H -0.130280 1.197051 0.623659 0.068 Uiso 1 1 calc R U . . .
N1 N 0.5460(2) 0.72283(14) 0.65542(9) 0.0358(5) Uani 1 1 d . . . . .
N2 N 0.3182(2) 0.91834(15) 0.54882(9) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.7180(3) 0.74773(19) 0.49057(10) 0.0504(7) Uani 1 1 d . . . . .
O4 O 0.30757(19) 0.83573(12) 0.74093(7) 0.0374(5) Uani 1 1 d . . . . .
O5 O 0.14373(19) 0.97984(13) 0.66338(8) 0.0425(5) Uani 1 1 d . . . . .
O6 O 0.6734(3) 0.76007(19) 0.29681(9) 0.0610(7) 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
B1 C75 1.504(4) . ?
B1 C76 1.521(4) . ?
B1 C83 1.503(4) . ?
C68 C69 1.386(4) . ?
C68 C73 1.400(4) . ?
C68 O1 1.373(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.403(4) . ?
C73 C74 1.452(4) . ?
C74 C75 1.364(4) . ?
C74 N4 1.382(3) . ?
C75 O1 1.405(3) . ?
C76 C77 1.424(4) . ?
C76 C80 1.423(4) . ?
C77 C78 1.399(4) . ?
C77 N4 1.399(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.393(4) . ?
C79 C81 1.392(4) . ?
C79 N6 1.408(3) . ?
C80 C81 1.398(4) . ?
C80 N5 1.398(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.376(4) . ?
C82 C91 1.444(4) . ?
C82 N5 1.382(4) . ?
C83 O2 1.395(3) . ?
C84 C85 1.389(4) . ?
C84 C91 1.399(4) . ?
C84 O2 1.361(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.399(5) . ?
C87 H87 0.9500 . ?
C87 C90 1.386(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.379(4) . ?
C88 C92 1.385(4) . ?
C89 C95 1.384(4) . ?
C89 N5 1.432(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.406(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.395(4) . ?
C93 C94 1.383(4) . ?
C93 C96 1.529(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.379(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.519(6) . ?
C96 C98 1.526(6) . ?
C96 C99 1.527(5) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.390(4) . ?
C100 C105 1.386(4) . ?
C100 N6 1.425(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.380(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.390(4) . ?
C103 C104 1.390(4) . ?
C103 C106 1.532(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.392(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.538(6) . ?
C106 C108 1.530(6) . ?
C106 C109 1.521(6) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 C111 1.396(4) . ?
C110 C115 1.385(4) . ?
C110 N6 1.428(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.377(4) . ?
C112 H112 0.9500 . ?
C112 C114 1.386(4) . ?
C113 C114 1.393(4) . ?
C113 C115 1.393(4) . ?
C113 C122 1.529(4) . ?
C114 O3 1.379(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.393(4) . ?
C116 C121 1.382(4) . ?
C116 O3 1.382(4) . ?
C117 C118 1.394(5) . ?
C117 C122 1.526(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.377(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.378(6) . ?
C120 H120 0.9500 . ?
C120 C121 1.370(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.528(4) . ?
C122 C124 1.539(4) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 C126 1.376(4) . ?
C125 C130 1.391(4) . ?
C125 N4 1.435(3) . ?
C126 H126 0.9500 . ?
C126 C127 1.388(4) . ?
C127 H127 0.9500 . ?
C127 C128 1.393(4) . ?
C128 C129 1.398(4) . ?
C128 C131 1.533(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.384(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.528(5) . ?
C131 C133 1.527(5) . ?
C131 C134 1.538(5) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
B2 C6 1.507(4) . ?
B2 C7 1.527(4) . ?
B2 C13 1.506(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(5) . ?
C1 C67 1.405(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(5) . ?
C3 C4 1.396(5) . ?
C3 C5 1.454(4) . ?
C4 C47 1.391(5) . ?
C4 O5 1.372(4) . ?
C5 C6 1.375(4) . ?
C5 N2 1.380(4) . ?
C6 O5 1.392(4) . ?
C7 C8 1.434(4) . ?
C7 C12 1.428(4) . ?
C8 C9 1.395(4) . ?
C8 N2 1.402(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(5) . ?
C10 C11 1.398(4) . ?
C10 N3 1.409(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 N1 1.399(4) . ?
C13 C14 1.374(4) . ?
C13 O4 1.400(3) . ?
C14 C15 1.454(4) . ?
C14 N1 1.381(4) . ?
C15 C16 1.403(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.396(4) . ?
C16 O4 1.358(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(5) . ?
C21 C26 1.380(5) . ?
C21 N1 1.435(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(5) . ?
C24 C25 1.379(5) . ?
C24 C27 1.544(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.606(8) . ?
C27 C29 1.427(7) . ?
C27 C30 1.502(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.369(5) . ?
C31 C36 1.388(4) . ?
C31 N2 1.445(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(5) . ?
C34 C35 1.390(5) . ?
C34 C37 1.531(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.527(7) . ?
C37 C39 1.530(6) . ?
C37 C40 1.540(6) . ?
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 1.366(5) . ?
C41 C46 1.347(6) . ?
C41 N3 1.491(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.410(7) . ?
C44 C45 1.370(7) . ?
C44 C48 1.506(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C67 1.379(6) . ?
C48 C49 1.480(8) . ?
C48 C50 1.429(7) . ?
C48 C51 1.627(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.384(5) . ?
C52 C57 1.364(5) . ?
C52 N3 1.420(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.350(5) . ?
C55 C56 1.399(5) . ?
C55 O6 1.389(4) . ?
C56 C57 1.406(5) . ?
C56 C64 1.522(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(5) . ?
C58 C63 1.389(5) . ?
C58 O6 1.373(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(5) . ?
C63 C64 1.528(5) . ?
C64 C65 1.534(5) . ?
C64 C66 1.538(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 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
C75 B1 C76 112.6(2) . . ?
C83 B1 C75 135.0(3) . . ?
C83 B1 C76 112.5(2) . . ?
C69 C68 C73 123.5(3) . . ?
O1 C68 C69 124.2(3) . . ?
O1 C68 C73 112.2(2) . . ?
C68 C69 H69 121.8 . . ?
C68 C69 C70 116.5(3) . . ?
C70 C69 H69 121.8 . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.3(3) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 119.2 . . ?
C72 C71 C70 121.6(3) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 H72 120.8 . . ?
C71 C72 C73 118.4(3) . . ?
C73 C72 H72 120.8 . . ?
C68 C73 C72 118.6(3) . . ?
C68 C73 C74 103.8(2) . . ?
C72 C73 C74 137.5(3) . . ?
C75 C74 C73 108.2(2) . . ?
C75 C74 N4 123.1(2) . . ?
N4 C74 C73 128.7(2) . . ?
C74 C75 B1 121.7(2) . . ?
C74 C75 O1 110.1(2) . . ?
O1 C75 B1 128.2(2) . . ?
C77 C76 B1 121.8(2) . . ?
C80 C76 B1 122.2(2) . . ?
C80 C76 C77 116.0(2) . . ?
C78 C77 C76 121.7(2) . . ?
N4 C77 C76 119.3(2) . . ?
N4 C77 C78 118.9(2) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 C77 119.9(2) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 N6 119.1(2) . . ?
C81 C79 C78 120.4(2) . . ?
C81 C79 N6 120.5(2) . . ?
C81 C80 C76 122.2(2) . . ?
C81 C80 N5 118.7(2) . . ?
N5 C80 C76 119.0(2) . . ?
C79 C81 C80 119.5(2) . . ?
C79 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C83 C82 C91 108.1(2) . . ?
C83 C82 N5 122.7(2) . . ?
N5 C82 C91 129.1(2) . . ?
C82 C83 B1 121.7(2) . . ?
C82 C83 O2 109.4(2) . . ?
O2 C83 B1 128.7(2) . . ?
C85 C84 C91 123.3(3) . . ?
O2 C84 C85 124.5(3) . . ?
O2 C84 C91 112.1(2) . . ?
C84 C85 H85 121.6 . . ?
C86 C85 C84 116.7(3) . . ?
C86 C85 H85 121.6 . . ?
C85 C86 H86 119.3 . . ?
C85 C86 C87 121.4(3) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 119.2 . . ?
C90 C87 C86 121.6(3) . . ?
C90 C87 H87 119.2 . . ?
C89 C88 H88 120.1 . . ?
C89 C88 C92 119.9(3) . . ?
C92 C88 H88 120.1 . . ?
C88 C89 C95 119.6(3) . . ?
C88 C89 N5 119.9(3) . . ?
C95 C89 N5 120.5(3) . . ?
C87 C90 H90 121.0 . . ?
C87 C90 C91 118.0(3) . . ?
C91 C90 H90 121.0 . . ?
C84 C91 C82 103.8(2) . . ?
C84 C91 C90 119.0(3) . . ?
C90 C91 C82 137.2(3) . . ?
C88 C92 H92 119.3 . . ?
C88 C92 C93 121.5(3) . . ?
C93 C92 H92 119.3 . . ?
C92 C93 C96 121.4(3) . . ?
C94 C93 C92 117.3(3) . . ?
C94 C93 C96 121.3(3) . . ?
C93 C94 H94 119.1 . . ?
C95 C94 C93 121.9(3) . . ?
C95 C94 H94 119.1 . . ?
C89 C95 H95 120.0 . . ?
C94 C95 C89 119.9(3) . . ?
C94 C95 H95 120.0 . . ?
C97 C96 C93 107.7(3) . . ?
C97 C96 C98 111.0(4) . . ?
C97 C96 C99 109.6(4) . . ?
C98 C96 C93 110.8(3) . . ?
C98 C96 C99 106.6(3) . . ?
C99 C96 C93 111.2(3) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 N6 119.0(3) . . ?
C105 C100 C101 118.2(3) . . ?
C105 C100 N6 122.7(3) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 C100 120.7(3) . . ?
C102 C101 H101 119.6 . . ?
C101 C102 H102 118.9 . . ?
C101 C102 C103 122.2(3) . . ?
C103 C102 H102 118.9 . . ?
C102 C103 C104 116.4(3) . . ?
C102 C103 C106 119.4(3) . . ?
C104 C103 C106 124.2(3) . . ?
C103 C104 H104 118.9 . . ?
C103 C104 C105 122.2(3) . . ?
C105 C104 H104 118.9 . . ?
C100 C105 C104 120.2(3) . . ?
C100 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C103 C106 C107 108.6(3) . . ?
C108 C106 C103 110.2(3) . . ?
C108 C106 C107 107.5(3) . . ?
C109 C106 C103 112.0(3) . . ?
C109 C106 C107 110.6(4) . . ?
C109 C106 C108 107.8(4) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C109 H10G 109.5 . . ?
C106 C109 H10H 109.5 . . ?
C106 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C111 C110 N6 119.8(3) . . ?
C115 C110 C111 119.8(3) . . ?
C115 C110 N6 120.4(2) . . ?
C110 C111 H111 120.3 . . ?
C112 C111 C110 119.5(3) . . ?
C112 C111 H111 120.3 . . ?
C111 C112 H112 120.1 . . ?
C111 C112 C114 119.9(3) . . ?
C114 C112 H112 120.1 . . ?
C114 C113 C122 121.9(3) . . ?
C115 C113 C114 116.8(3) . . ?
C115 C113 C122 121.3(2) . . ?
C112 C114 C113 122.2(3) . . ?
O3 C114 C112 115.2(2) . . ?
O3 C114 C113 122.6(3) . . ?
C110 C115 C113 121.9(2) . . ?
C110 C115 H115 119.1 . . ?
C113 C115 H115 119.1 . . ?
C121 C116 C117 122.7(3) . . ?
C121 C116 O3 114.8(3) . . ?
O3 C116 C117 122.6(3) . . ?
C116 C117 C118 115.9(3) . . ?
C116 C117 C122 122.0(3) . . ?
C118 C117 C122 122.1(3) . . ?
C117 C118 H118 119.0 . . ?
C119 C118 C117 122.1(3) . . ?
C119 C118 H118 119.0 . . ?
C118 C119 H119 120.0 . . ?
C118 C119 C120 120.0(4) . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 C119 120.0(3) . . ?
C121 C120 H120 120.0 . . ?
C116 C121 H121 120.3 . . ?
C120 C121 C116 119.3(3) . . ?
C120 C121 H121 120.3 . . ?
C113 C122 C124 109.9(2) . . ?
C117 C122 C113 108.9(2) . . ?
C117 C122 C123 109.4(3) . . ?
C117 C122 C124 110.5(2) . . ?
C123 C122 C113 109.0(3) . . ?
C123 C122 C124 109.1(3) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C126 C125 C130 120.3(3) . . ?
C126 C125 N4 119.9(2) . . ?
C130 C125 N4 119.7(2) . . ?
C125 C126 H126 120.2 . . ?
C125 C126 C127 119.7(3) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 119.3 . . ?
C126 C127 C128 121.4(3) . . ?
C128 C127 H127 119.3 . . ?
C127 C128 C129 117.8(3) . . ?
C127 C128 C131 122.6(3) . . ?
C129 C128 C131 119.6(3) . . ?
C128 C129 H129 119.4 . . ?
C130 C129 C128 121.2(3) . . ?
C130 C129 H129 119.4 . . ?
C125 C130 H130 120.2 . . ?
C129 C130 C125 119.6(3) . . ?
C129 C130 H130 120.2 . . ?
C128 C131 C134 107.7(2) . . ?
C132 C131 C128 112.2(3) . . ?
C132 C131 C134 108.6(3) . . ?
C133 C131 C128 109.1(3) . . ?
C133 C131 C132 108.8(3) . . ?
C133 C131 C134 110.5(3) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C134 H13G 109.5 . . ?
C131 C134 H13H 109.5 . . ?
C131 C134 H13I 109.5 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C74 N4 C77 121.3(2) . . ?
C74 N4 C125 120.0(2) . . ?
C77 N4 C125 118.7(2) . . ?
C80 N5 C89 119.7(2) . . ?
C82 N5 C80 121.7(2) . . ?
C82 N5 C89 118.5(2) . . ?
C79 N6 C100 123.7(2) . . ?
C79 N6 C110 119.6(2) . . ?
C100 N6 C110 116.6(2) . . ?
C68 O1 C75 105.7(2) . . ?
C84 O2 C83 106.5(2) . . ?
C114 O3 C116 117.9(2) . . ?
C6 B2 C7 112.7(3) . . ?
C13 B2 C6 135.0(3) . . ?
C13 B2 C7 112.3(3) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C67 120.7(4) . . ?
C67 C1 H1 119.6 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C5 137.1(3) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C5 103.7(3) . . ?
C47 C4 C3 123.5(3) . . ?
O5 C4 C3 112.5(3) . . ?
O5 C4 C47 123.9(3) . . ?
C6 C5 C3 107.8(3) . . ?
C6 C5 N2 123.3(3) . . ?
N2 C5 C3 128.9(3) . . ?
C5 C6 B2 121.3(3) . . ?
C5 C6 O5 110.2(3) . . ?
O5 C6 B2 128.4(3) . . ?
C8 C7 B2 122.2(3) . . ?
C12 C7 B2 121.7(3) . . ?
C12 C7 C8 116.0(3) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 N2 119.8(3) . . ?
N2 C8 C7 118.4(3) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 N3 121.7(3) . . ?
C11 C10 N3 118.2(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.8(3) . . ?
C11 C12 N1 118.6(3) . . ?
N1 C12 C7 119.5(3) . . ?
C14 C13 B2 121.8(3) . . ?
C14 C13 O4 109.5(3) . . ?
O4 C13 B2 128.6(3) . . ?
C13 C14 C15 108.3(3) . . ?
C13 C14 N1 123.0(3) . . ?
N1 C14 C15 128.7(3) . . ?
C16 C15 C14 103.2(3) . . ?
C20 C15 C14 137.9(3) . . ?
C20 C15 C16 118.9(3) . . ?
C17 C16 C15 123.0(3) . . ?
O4 C16 C15 112.7(3) . . ?
O4 C16 C17 124.3(3) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 H17 121.7 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C26 118.5(3) . . ?
C22 C21 N1 121.6(3) . . ?
C26 C21 N1 119.8(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 117.0(3) . . ?
C23 C24 C27 119.8(3) . . ?
C25 C24 C27 123.1(3) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C27 C28 107.6(4) . . ?
C29 C27 C24 112.4(4) . . ?
C29 C27 C28 104.5(5) . . ?
C29 C27 C30 114.6(4) . . ?
C30 C27 C24 111.9(3) . . ?
C30 C27 C28 105.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.1(3) . . ?
C32 C31 N2 120.2(3) . . ?
C36 C31 N2 119.5(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C37 122.4(3) . . ?
C35 C34 C33 117.1(3) . . ?
C35 C34 C37 120.3(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 120.5 . . ?
C35 C36 C31 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C34 C37 C40 109.9(3) . . ?
C38 C37 C34 107.8(3) . . ?
C38 C37 C39 110.3(4) . . ?
C38 C37 C40 109.1(4) . . ?
C39 C37 C34 111.3(3) . . ?
C39 C37 C40 108.4(3) . . ?
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 N3 117.9(3) . . ?
C46 C41 C42 120.7(4) . . ?
C46 C41 N3 121.4(3) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C48 122.3(5) . . ?
C45 C44 C43 117.3(4) . . ?
C45 C44 C48 120.3(5) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.5(4) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 120.0(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C4 C47 H47 122.0 . . ?
C67 C47 C4 115.9(4) . . ?
C67 C47 H47 122.0 . . ?
C44 C48 C51 112.6(5) . . ?
C49 C48 C44 111.1(4) . . ?
C49 C48 C51 100.4(5) . . ?
C50 C48 C44 115.6(4) . . ?
C50 C48 C49 112.7(6) . . ?
C50 C48 C51 103.1(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N3 121.2(3) . . ?
C57 C52 C53 119.5(3) . . ?
C57 C52 N3 119.3(3) . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 122.7(3) . . ?
C54 C55 O6 116.2(3) . . ?
O6 C55 C56 121.0(3) . . ?
C55 C56 C57 115.6(3) . . ?
C55 C56 C64 123.3(3) . . ?
C57 C56 C64 121.1(3) . . ?
C52 C57 C56 122.5(3) . . ?
C52 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C59 C58 C63 122.0(4) . . ?
O6 C58 C59 115.1(3) . . ?
O6 C58 C63 122.9(3) . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.9(4) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(4) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(4) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 118.8 . . ?
C61 C62 C63 122.3(4) . . ?
C63 C62 H62 118.8 . . ?
C58 C63 C62 116.5(3) . . ?
C58 C63 C64 122.1(3) . . ?
C62 C63 C64 121.3(3) . . ?
C56 C64 C63 109.8(3) . . ?
C56 C64 C65 109.2(3) . . ?
C56 C64 C66 109.9(3) . . ?
C63 C64 C65 108.7(3) . . ?
C63 C64 C66 109.4(3) . . ?
C65 C64 C66 109.7(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1 C67 H67 118.9 . . ?
C47 C67 C1 122.3(3) . . ?
C47 C67 H67 118.9 . . ?
C12 N1 C21 119.4(2) . . ?
C14 N1 C12 121.3(2) . . ?
C14 N1 C21 119.2(2) . . ?
C5 N2 C8 121.9(3) . . ?
C5 N2 C31 119.9(3) . . ?
C8 N2 C31 117.7(3) . . ?
C10 N3 C41 119.1(3) . . ?
C10 N3 C52 121.5(3) . . ?
C52 N3 C41 119.3(3) . . ?
C16 O4 C13 106.3(2) . . ?
C4 O5 C6 105.8(3) . . ?
C58 O6 C55 120.1(3) . . ?

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
B1 C75 O1 C68 -178.3(3) . . . . ?
B1 C76 C77 C78 -179.3(3) . . . . ?
B1 C76 C77 N4 -0.8(4) . . . . ?
B1 C76 C80 C81 177.1(3) . . . . ?
B1 C76 C80 N5 -3.1(4) . . . . ?
B1 C83 O2 C84 -174.8(3) . . . . ?
C68 C69 C70 C71 -0.3(5) . . . . ?
C68 C73 C74 C75 -0.8(3) . . . . ?
C68 C73 C74 N4 178.3(3) . . . . ?
C69 C68 C73 C72 0.5(4) . . . . ?
C69 C68 C73 C74 -177.8(3) . . . . ?
C69 C68 O1 C75 177.8(3) . . . . ?
C69 C70 C71 C72 -0.1(5) . . . . ?
C70 C71 C72 C73 0.7(4) . . . . ?
C71 C72 C73 C68 -0.9(4) . . . . ?
C71 C72 C73 C74 176.6(3) . . . . ?
C72 C73 C74 C75 -178.5(3) . . . . ?
C72 C73 C74 N4 0.5(5) . . . . ?
C73 C68 C69 C70 0.1(5) . . . . ?
C73 C68 O1 C75 -1.1(3) . . . . ?
C73 C74 C75 B1 179.1(2) . . . . ?
C73 C74 C75 O1 0.2(3) . . . . ?
C73 C74 N4 C77 -174.9(3) . . . . ?
C73 C74 N4 C125 6.1(4) . . . . ?
C74 C75 O1 C68 0.5(3) . . . . ?
C75 B1 C76 C77 4.2(4) . . . . ?
C75 B1 C76 C80 -176.7(2) . . . . ?
C75 B1 C83 C82 179.6(3) . . . . ?
C75 B1 C83 O2 -6.0(5) . . . . ?
C75 C74 N4 C77 4.0(4) . . . . ?
C75 C74 N4 C125 -175.0(3) . . . . ?
C76 B1 C75 C74 -3.8(4) . . . . ?
C76 B1 C75 O1 174.9(2) . . . . ?
C76 B1 C83 C82 -1.3(4) . . . . ?
C76 B1 C83 O2 173.1(3) . . . . ?
C76 C77 C78 C79 2.3(4) . . . . ?
C76 C77 N4 C74 -3.5(4) . . . . ?
C76 C77 N4 C125 175.5(2) . . . . ?
C76 C80 C81 C79 2.1(4) . . . . ?
C76 C80 N5 C82 -1.0(4) . . . . ?
C76 C80 N5 C89 -177.1(2) . . . . ?
C77 C76 C80 C81 -3.7(4) . . . . ?
C77 C76 C80 N5 176.1(2) . . . . ?
C77 C78 C79 C81 -4.1(4) . . . . ?
C77 C78 C79 N6 176.4(2) . . . . ?
C78 C77 N4 C74 175.1(2) . . . . ?
C78 C77 N4 C125 -5.9(4) . . . . ?
C78 C79 C81 C80 1.9(4) . . . . ?
C78 C79 N6 C100 -159.8(3) . . . . ?
C78 C79 N6 C110 24.5(4) . . . . ?
C80 C76 C77 C78 1.5(4) . . . . ?
C80 C76 C77 N4 -180.0(2) . . . . ?
C81 C79 N6 C100 20.7(4) . . . . ?
C81 C79 N6 C110 -155.1(3) . . . . ?
C81 C80 N5 C82 178.9(3) . . . . ?
C81 C80 N5 C89 2.7(4) . . . . ?
C82 C83 O2 C84 0.2(3) . . . . ?
C83 B1 C75 C74 175.3(3) . . . . ?
C83 B1 C75 O1 -6.0(5) . . . . ?
C83 B1 C76 C77 -175.1(2) . . . . ?
C83 B1 C76 C80 4.0(4) . . . . ?
C83 C82 C91 C84 -0.7(3) . . . . ?
C83 C82 C91 C90 179.0(3) . . . . ?
C83 C82 N5 C80 3.8(4) . . . . ?
C83 C82 N5 C89 180.0(3) . . . . ?
C84 C85 C86 C87 0.6(5) . . . . ?
C85 C84 C91 C82 179.2(3) . . . . ?
C85 C84 C91 C90 -0.6(5) . . . . ?
C85 C84 O2 C83 -179.0(3) . . . . ?
C85 C86 C87 C90 -0.1(6) . . . . ?
C86 C87 C90 C91 -0.7(5) . . . . ?
C87 C90 C91 C82 -178.7(3) . . . . ?
C87 C90 C91 C84 1.0(4) . . . . ?
C88 C89 C95 C94 0.3(5) . . . . ?
C88 C89 N5 C80 81.6(3) . . . . ?
C88 C89 N5 C82 -94.7(3) . . . . ?
C88 C92 C93 C94 -0.4(5) . . . . ?
C88 C92 C93 C96 176.2(3) . . . . ?
C89 C88 C92 C93 -0.6(5) . . . . ?
C91 C82 C83 B1 175.8(3) . . . . ?
C91 C82 C83 O2 0.4(3) . . . . ?
C91 C82 N5 C80 -174.0(3) . . . . ?
C91 C82 N5 C89 2.1(4) . . . . ?
C91 C84 C85 C86 -0.3(5) . . . . ?
C91 C84 O2 C83 -0.7(3) . . . . ?
C92 C88 C89 C95 0.6(4) . . . . ?
C92 C88 C89 N5 -178.9(3) . . . . ?
C92 C93 C94 C95 1.3(5) . . . . ?
C92 C93 C96 C97 -84.4(4) . . . . ?
C92 C93 C96 C98 37.2(5) . . . . ?
C92 C93 C96 C99 155.5(3) . . . . ?
C93 C94 C95 C89 -1.3(5) . . . . ?
C94 C93 C96 C97 92.0(4) . . . . ?
C94 C93 C96 C98 -146.4(4) . . . . ?
C94 C93 C96 C99 -28.1(4) . . . . ?
C95 C89 N5 C80 -97.9(3) . . . . ?
C95 C89 N5 C82 85.9(3) . . . . ?
C96 C93 C94 C95 -175.2(3) . . . . ?
C100 C101 C102 C103 -0.9(5) . . . . ?
C101 C100 C105 C104 -0.3(4) . . . . ?
C101 C100 N6 C79 -139.8(3) . . . . ?
C101 C100 N6 C110 36.0(4) . . . . ?
C101 C102 C103 C104 -0.2(5) . . . . ?
C101 C102 C103 C106 178.1(3) . . . . ?
C102 C103 C104 C105 1.1(5) . . . . ?
C102 C103 C106 C107 -61.3(4) . . . . ?
C102 C103 C106 C108 56.2(4) . . . . ?
C102 C103 C106 C109 176.3(4) . . . . ?
C103 C104 C105 C100 -0.8(5) . . . . ?
C104 C103 C106 C107 116.8(4) . . . . ?
C104 C103 C106 C108 -125.7(4) . . . . ?
C104 C103 C106 C109 -5.6(5) . . . . ?
C105 C100 C101 C102 1.1(4) . . . . ?
C105 C100 N6 C79 43.3(4) . . . . ?
C105 C100 N6 C110 -140.8(3) . . . . ?
C106 C103 C104 C105 -177.1(3) . . . . ?
C110 C111 C112 C114 -0.4(5) . . . . ?
C111 C110 C115 C113 0.7(4) . . . . ?
C111 C110 N6 C79 -124.5(3) . . . . ?
C111 C110 N6 C100 59.4(4) . . . . ?
C111 C112 C114 C113 0.6(5) . . . . ?
C111 C112 C114 O3 179.9(3) . . . . ?
C112 C114 O3 C116 165.3(3) . . . . ?
C113 C114 O3 C116 -15.4(4) . . . . ?
C114 C113 C115 C110 -0.5(4) . . . . ?
C114 C113 C122 C117 16.9(4) . . . . ?
C114 C113 C122 C123 -102.4(3) . . . . ?
C114 C113 C122 C124 138.0(3) . . . . ?
C115 C110 C111 C112 -0.3(4) . . . . ?
C115 C110 N6 C79 57.0(4) . . . . ?
C115 C110 N6 C100 -119.1(3) . . . . ?
C115 C113 C114 C112 -0.1(4) . . . . ?
C115 C113 C114 O3 -179.4(3) . . . . ?
C115 C113 C122 C117 -165.7(3) . . . . ?
C115 C113 C122 C123 75.0(3) . . . . ?
C115 C113 C122 C124 -44.6(4) . . . . ?
C116 C117 C118 C119 1.0(6) . . . . ?
C116 C117 C122 C113 -16.9(4) . . . . ?
C116 C117 C122 C123 102.2(3) . . . . ?
C116 C117 C122 C124 -137.7(3) . . . . ?
C117 C116 C121 C120 0.2(5) . . . . ?
C117 C116 O3 C114 15.4(4) . . . . ?
C117 C118 C119 C120 -0.3(7) . . . . ?
C118 C117 C122 C113 165.6(3) . . . . ?
C118 C117 C122 C123 -75.3(4) . . . . ?
C118 C117 C122 C124 44.8(4) . . . . ?
C118 C119 C120 C121 -0.5(7) . . . . ?
C119 C120 C121 C116 0.5(6) . . . . ?
C121 C116 C117 C118 -0.9(5) . . . . ?
C121 C116 C117 C122 -178.6(3) . . . . ?
C121 C116 O3 C114 -164.2(3) . . . . ?
C122 C113 C114 C112 177.4(3) . . . . ?
C122 C113 C114 O3 -1.9(4) . . . . ?
C122 C113 C115 C110 -178.1(3) . . . . ?
C122 C117 C118 C119 178.6(4) . . . . ?
C125 C126 C127 C128 -0.2(4) . . . . ?
C126 C125 C130 C129 2.3(4) . . . . ?
C126 C125 N4 C74 94.5(3) . . . . ?
C126 C125 N4 C77 -84.5(3) . . . . ?
C126 C127 C128 C129 2.5(4) . . . . ?
C126 C127 C128 C131 -174.4(3) . . . . ?
C127 C128 C129 C130 -2.4(4) . . . . ?
C127 C128 C131 C132 -5.4(4) . . . . ?
C127 C128 C131 C133 -125.9(3) . . . . ?
C127 C128 C131 C134 114.1(3) . . . . ?
C128 C129 C130 C125 0.0(4) . . . . ?
C129 C128 C131 C132 177.8(3) . . . . ?
C129 C128 C131 C133 57.2(4) . . . . ?
C129 C128 C131 C134 -62.7(4) . . . . ?
C130 C125 C126 C127 -2.2(4) . . . . ?
C130 C125 N4 C74 -89.3(3) . . . . ?
C130 C125 N4 C77 91.6(3) . . . . ?
C131 C128 C129 C130 174.6(3) . . . . ?
N4 C74 C75 B1 0.0(4) . . . . ?
N4 C74 C75 O1 -179.0(2) . . . . ?
N4 C77 C78 C79 -176.2(2) . . . . ?
N4 C125 C126 C127 173.9(3) . . . . ?
N4 C125 C130 C129 -173.8(2) . . . . ?
N5 C80 C81 C79 -177.7(3) . . . . ?
N5 C82 C83 B1 -2.5(4) . . . . ?
N5 C82 C83 O2 -177.9(2) . . . . ?
N5 C82 C91 C84 177.4(3) . . . . ?
N5 C82 C91 C90 -2.9(6) . . . . ?
N5 C89 C95 C94 179.8(3) . . . . ?
N6 C79 C81 C80 -178.6(3) . . . . ?
N6 C100 C101 C102 -175.8(3) . . . . ?
N6 C100 C105 C104 176.6(3) . . . . ?
N6 C110 C111 C112 -178.8(3) . . . . ?
N6 C110 C115 C113 179.3(3) . . . . ?
O1 C68 C69 C70 -178.7(3) . . . . ?
O1 C68 C73 C72 179.4(2) . . . . ?
O1 C68 C73 C74 1.1(3) . . . . ?
O2 C84 C85 C86 177.9(3) . . . . ?
O2 C84 C91 C82 0.9(3) . . . . ?
O2 C84 C91 C90 -178.9(3) . . . . ?
O3 C116 C117 C118 179.6(3) . . . . ?
O3 C116 C117 C122 1.9(5) . . . . ?
O3 C116 C121 C120 179.7(3) . . . . ?
B2 C6 O5 C4 176.8(3) . . . . ?
B2 C7 C8 C9 172.6(3) . . . . ?
B2 C7 C8 N2 -4.6(4) . . . . ?
B2 C7 C12 C11 -172.4(3) . . . . ?
B2 C7 C12 N1 5.1(4) . . . . ?
B2 C13 C14 C15 -177.2(3) . . . . ?
B2 C13 C14 N1 3.2(4) . . . . ?
B2 C13 O4 C16 176.7(3) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C5 -175.5(4) . . . . ?
C2 C1 C67 C47 -0.6(5) . . . . ?
C2 C3 C4 C47 -1.4(5) . . . . ?
C2 C3 C4 O5 179.9(3) . . . . ?
C2 C3 C5 C6 179.1(4) . . . . ?
C2 C3 C5 N2 0.4(6) . . . . ?
C3 C4 C47 C67 -0.3(5) . . . . ?
C3 C4 O5 C6 1.6(3) . . . . ?
C3 C5 C6 B2 -178.1(3) . . . . ?
C3 C5 C6 O5 -0.5(3) . . . . ?
C3 C5 N2 C8 173.9(3) . . . . ?
C3 C5 N2 C31 1.8(5) . . . . ?
C4 C3 C5 C6 1.4(3) . . . . ?
C4 C3 C5 N2 -177.3(3) . . . . ?
C4 C47 C67 C1 1.3(5) . . . . ?
C5 C3 C4 C47 176.9(3) . . . . ?
C5 C3 C4 O5 -1.8(3) . . . . ?
C5 C6 O5 C4 -0.6(3) . . . . ?
C6 B2 C7 C8 1.0(4) . . . . ?
C6 B2 C7 C12 177.9(3) . . . . ?
C6 B2 C13 C14 178.5(3) . . . . ?
C6 B2 C13 O4 0.9(5) . . . . ?
C6 C5 N2 C8 -4.6(4) . . . . ?
C6 C5 N2 C31 -176.8(3) . . . . ?
C7 B2 C6 C5 1.0(4) . . . . ?
C7 B2 C6 O5 -176.1(3) . . . . ?
C7 B2 C13 C14 -3.3(4) . . . . ?
C7 B2 C13 O4 179.1(3) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C7 C8 N2 C5 6.4(4) . . . . ?
C7 C8 N2 C31 178.7(3) . . . . ?
C7 C12 N1 C14 -5.5(4) . . . . ?
C7 C12 N1 C21 169.3(3) . . . . ?
C8 C7 C12 C11 4.6(4) . . . . ?
C8 C7 C12 N1 -177.9(3) . . . . ?
C8 C9 C10 C11 7.0(5) . . . . ?
C8 C9 C10 N3 -169.6(3) . . . . ?
C9 C8 N2 C5 -170.9(3) . . . . ?
C9 C8 N2 C31 1.4(4) . . . . ?
C9 C10 C11 C12 -6.8(5) . . . . ?
C9 C10 N3 C41 143.8(3) . . . . ?
C9 C10 N3 C52 -33.4(5) . . . . ?
C10 C11 C12 C7 0.8(5) . . . . ?
C10 C11 C12 N1 -176.7(3) . . . . ?
C11 C10 N3 C41 -32.8(5) . . . . ?
C11 C10 N3 C52 150.0(3) . . . . ?
C11 C12 N1 C14 172.1(3) . . . . ?
C11 C12 N1 C21 -13.2(4) . . . . ?
C12 C7 C8 C9 -4.4(4) . . . . ?
C12 C7 C8 N2 178.4(2) . . . . ?
C13 B2 C6 C5 179.2(3) . . . . ?
C13 B2 C6 O5 2.1(6) . . . . ?
C13 B2 C7 C8 -177.6(3) . . . . ?
C13 B2 C7 C12 -0.8(4) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C15 C20 179.2(4) . . . . ?
C13 C14 N1 C12 1.3(4) . . . . ?
C13 C14 N1 C21 -173.4(3) . . . . ?
C14 C13 O4 C16 -1.2(3) . . . . ?
C14 C15 C16 C17 178.9(3) . . . . ?
C14 C15 C16 O4 -0.6(3) . . . . ?
C14 C15 C20 C19 -179.0(3) . . . . ?
C15 C14 N1 C12 -178.1(3) . . . . ?
C15 C14 N1 C21 7.1(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 O4 C13 1.1(3) . . . . ?
C16 C15 C20 C19 0.3(5) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C16 O4 C13 -178.4(3) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C20 C15 C16 O4 179.9(3) . . . . ?
C21 C22 C23 C24 3.9(5) . . . . ?
C22 C21 C26 C25 -0.2(6) . . . . ?
C22 C21 N1 C12 97.9(4) . . . . ?
C22 C21 N1 C14 -87.3(4) . . . . ?
C22 C23 C24 C25 -2.0(6) . . . . ?
C22 C23 C24 C27 175.9(4) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C23 C24 C27 C28 -55.9(5) . . . . ?
C23 C24 C27 C29 58.6(6) . . . . ?
C23 C24 C27 C30 -170.7(4) . . . . ?
C24 C25 C26 C21 2.0(7) . . . . ?
C25 C24 C27 C28 121.9(5) . . . . ?
C25 C24 C27 C29 -123.6(5) . . . . ?
C25 C24 C27 C30 7.1(7) . . . . ?
C26 C21 C22 C23 -2.7(5) . . . . ?
C26 C21 N1 C12 -79.5(4) . . . . ?
C26 C21 N1 C14 95.4(4) . . . . ?
C27 C24 C25 C26 -178.8(4) . . . . ?
C31 C32 C33 C34 1.3(6) . . . . ?
C32 C31 C36 C35 -4.0(5) . . . . ?
C32 C31 N2 C5 -102.7(4) . . . . ?
C32 C31 N2 C8 84.9(4) . . . . ?
C32 C33 C34 C35 -4.4(6) . . . . ?
C32 C33 C34 C37 171.6(4) . . . . ?
C33 C34 C35 C36 3.3(5) . . . . ?
C33 C34 C37 C38 -106.8(4) . . . . ?
C33 C34 C37 C39 14.2(6) . . . . ?
C33 C34 C37 C40 134.3(4) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
C35 C34 C37 C38 69.0(5) . . . . ?
C35 C34 C37 C39 -169.9(4) . . . . ?
C35 C34 C37 C40 -49.8(5) . . . . ?
C36 C31 C32 C33 2.9(6) . . . . ?
C36 C31 N2 C5 81.5(4) . . . . ?
C36 C31 N2 C8 -91.0(4) . . . . ?
C37 C34 C35 C36 -172.8(3) . . . . ?
C41 C42 C43 C44 -4.7(8) . . . . ?
C42 C41 C46 C45 -3.8(6) . . . . ?
C42 C41 N3 C10 137.8(4) . . . . ?
C42 C41 N3 C52 -44.9(5) . . . . ?
C42 C43 C44 C45 3.3(7) . . . . ?
C42 C43 C44 C48 -177.4(4) . . . . ?
C43 C44 C45 C46 -2.2(7) . . . . ?
C43 C44 C48 C49 -112.2(6) . . . . ?
C43 C44 C48 C50 117.6(7) . . . . ?
C43 C44 C48 C51 -0.5(7) . . . . ?
C44 C45 C46 C41 2.5(6) . . . . ?
C45 C44 C48 C49 67.1(6) . . . . ?
C45 C44 C48 C50 -63.1(7) . . . . ?
C45 C44 C48 C51 178.8(5) . . . . ?
C46 C41 C42 C43 4.9(7) . . . . ?
C46 C41 N3 C10 -44.1(5) . . . . ?
C46 C41 N3 C52 133.2(4) . . . . ?
C47 C4 O5 C6 -177.1(3) . . . . ?
C48 C44 C45 C46 178.4(4) . . . . ?
C52 C53 C54 C55 1.6(6) . . . . ?
C53 C52 C57 C56 1.1(5) . . . . ?
C53 C52 N3 C10 128.2(4) . . . . ?
C53 C52 N3 C41 -49.0(5) . . . . ?
C53 C54 C55 C56 -2.2(6) . . . . ?
C53 C54 C55 O6 -179.6(3) . . . . ?
C54 C55 C56 C57 2.2(5) . . . . ?
C54 C55 C56 C64 -179.0(3) . . . . ?
C54 C55 O6 C58 172.7(4) . . . . ?
C55 C56 C57 C52 -1.6(5) . . . . ?
C55 C56 C64 C63 7.7(5) . . . . ?
C55 C56 C64 C65 -111.4(4) . . . . ?
C55 C56 C64 C66 128.1(4) . . . . ?
C56 C55 O6 C58 -4.7(5) . . . . ?
C57 C52 C53 C54 -1.1(5) . . . . ?
C57 C52 N3 C10 -51.4(5) . . . . ?
C57 C52 N3 C41 131.4(4) . . . . ?
C57 C56 C64 C63 -173.5(3) . . . . ?
C57 C56 C64 C65 67.4(4) . . . . ?
C57 C56 C64 C66 -53.0(4) . . . . ?
C58 C59 C60 C61 0.0(7) . . . . ?
C58 C63 C64 C56 -8.3(5) . . . . ?
C58 C63 C64 C65 111.1(4) . . . . ?
C58 C63 C64 C66 -129.1(4) . . . . ?
C59 C58 C63 C62 0.2(6) . . . . ?
C59 C58 C63 C64 -177.7(4) . . . . ?
C59 C58 O6 C55 -175.2(3) . . . . ?
C59 C60 C61 C62 0.5(7) . . . . ?
C60 C61 C62 C63 -0.7(7) . . . . ?
C61 C62 C63 C58 0.3(6) . . . . ?
C61 C62 C63 C64 178.3(4) . . . . ?
C62 C63 C64 C56 173.8(3) . . . . ?
C62 C63 C64 C65 -66.7(5) . . . . ?
C62 C63 C64 C66 53.1(5) . . . . ?
C63 C58 C59 C60 -0.4(7) . . . . ?
C63 C58 O6 C55 4.0(6) . . . . ?
C64 C56 C57 C52 179.5(3) . . . . ?
C67 C1 C2 C3 -1.0(5) . . . . ?
N1 C14 C15 C16 179.4(3) . . . . ?
N1 C14 C15 C20 -1.3(6) . . . . ?
N1 C21 C22 C23 179.9(3) . . . . ?
N1 C21 C26 C25 177.3(4) . . . . ?
N2 C5 C6 B2 0.7(5) . . . . ?
N2 C5 C6 O5 178.3(3) . . . . ?
N2 C8 C9 C10 175.9(3) . . . . ?
N2 C31 C32 C33 -172.9(3) . . . . ?
N2 C31 C36 C35 171.9(3) . . . . ?
N3 C10 C11 C12 169.9(3) . . . . ?
N3 C41 C42 C43 -176.9(4) . . . . ?
N3 C41 C46 C45 178.1(3) . . . . ?
N3 C52 C53 C54 179.3(3) . . . . ?
N3 C52 C57 C56 -179.3(3) . . . . ?
O4 C13 C14 C15 0.8(3) . . . . ?
O4 C13 C14 N1 -178.8(2) . . . . ?
O4 C16 C17 C18 179.7(3) . . . . ?
O5 C4 C47 C67 178.3(3) . . . . ?
O6 C55 C56 C57 179.4(3) . . . . ?
O6 C55 C56 C64 -1.8(5) . . . . ?
O6 C58 C59 C60 178.8(4) . . . . ?
O6 C58 C63 C62 -178.9(4) . . . . ?
O6 C58 C63 C64 3.1(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.668
