# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_yk105_oct_1_autored
_database_code_depnum_ccdc_archive 'CCDC 2226762'
loop_
_audit_author_name
_audit_author_address
'Jacques Pecaut'
;IRIG
France
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AzaTK
_chemical_formula_moiety         'C144 H123 F6 N7 O3 S3'
_chemical_formula_sum            'C144 H123 F6 N7 O3 S3'
_chemical_formula_weight         2209.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H60 N10 O2 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   17.8524(8)
_cell_length_b                   19.0237(11)
_cell_length_c                   20.7805(11)
_cell_angle_alpha                108.559(5)
_cell_angle_beta                 106.629(4)
_cell_angle_gamma                107.455(5)
_cell_volume                     5786.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5188
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      29.5560
_cell_measurement_theta_min      2.5070
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'lustrous dark blue'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2324
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0323
0 1 0 0.0293
1 -1 0 0.1494
-1 1 0 0.1714
0 0 0 0.1038
0 0 0 0.0958

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.108
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 -1.0001 0.0022 0.0010 -0.0426 -0.0089
-0.0003 1.0001 -0.0022 -0.0010 0.0426 0.0089
1.0001 -0.9990 0.0012 -0.0279 -0.0300 0.0246
-1.0001 0.9990 -0.0012 0.0279 0.0300 -0.0246
-0.0001 -0.0006 -0.4993 0.0161 -0.0099 0.0061
0.0001 0.0006 0.4993 -0.0161 0.0099 -0.0061

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.1638
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51412
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -11.00   1.00   30.00    --   -0.94 -77.00  30.00   27
  2  ω     -1.00  27.00   1.00   30.00    --   -0.94 -77.00  30.00   28
  3  ω     30.00  66.00   1.00   30.00    --   -0.94  57.00-180.00   36
  4  ω    -18.00   7.00   1.00   30.00    --   -0.94  57.00-180.00   25
  5  ω     47.00  73.00   1.00  170.00    --   53.94  57.00-150.00   26
  6  ω     36.00  73.00   1.00  170.00    --   53.94 -37.00  60.00   37
  7  ω     -4.00  22.00   1.00  170.00    --   53.94 -37.00  60.00   26
  8  ω     90.00 115.00   1.00  170.00    --   53.94-132.00  75.42   25
  9  ω     52.00  89.00   1.00  170.00    --   53.94 -99.00  30.00   37
 10  ω     34.00  68.00   1.00  170.00    --   53.94  57.00  90.00   34
 11  ω      1.00  27.00   1.00  170.00    --   53.94 -99.00  30.00   26
 12  ω     32.00  57.00   1.00  170.00    --   53.94  37.00 -60.00   25
 13  ω     10.00  74.00   1.00  170.00    --   53.94 -57.00-120.00   64
 14  ω    -13.00  57.00   1.00  170.00    --   53.94 -57.00 -30.00   70
 15  ω     26.00 123.00   1.00  170.00    --   53.94  73.00-141.72   97
 16  ω     98.00 123.00   1.00  170.00    --   53.94  57.00  90.00   25
 17  ω     88.00 115.00   1.00  170.00    --   53.94  57.00 150.00   27
 18  ω     36.00 110.00   1.00  170.00    --   53.94  57.00 136.55   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0288790000
_diffrn_orient_matrix_UB_12      -0.0010404000
_diffrn_orient_matrix_UB_13      -0.0322610000
_diffrn_orient_matrix_UB_21      0.0125328000
_diffrn_orient_matrix_UB_22      0.0426425000
_diffrn_orient_matrix_UB_23      0.0196910000
_diffrn_orient_matrix_UB_31      0.0334562000
_diffrn_orient_matrix_UB_32      0.0088721000
_diffrn_orient_matrix_UB_33      -0.0122088000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8910
_reflns_number_total             19417
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1542
_refine_ls_number_reflns         19417
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.006
_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)+(0.1339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.3207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C79-C81 = C80-C82 = C81-C83 = C82-C84 = C103-C205 = C204-C206 = C205-C207 =
 C206-C208 = C103-C105 = C104-C106 = C105-C107 = C106-C108
 2.35 with sigma of 0.02
 C79-C80 = C80-C81 = C81-C82 = C82-C83 = C83-C84 = C94-C93 = C95-C94 = C103-
 C204 = C204-C205 = C205-C206 = C206-C207 = C207-C208 = C103-C104 = C104-C105 =
 C105-C106 = C106-C107 = C107-C108 = C119-C220
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C91 \\sim C92 \\sim
C93 \\sim C94 \\sim C94B \\sim C95B \\sim C95 \\sim C96 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C115 \\sim C116 \\sim C117
\\sim C118 \\sim C119 \\sim C120 \\sim C220 \\sim C127 \\sim C128 \\sim C129
\\sim C130 \\sim C131 \\sim C132 \\sim C139 \\sim C140 \\sim C141 \\sim C142
\\sim C143 \\sim C144 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C94B)
\\sim Ueq, Uanis(C95B) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq,
Uanis(C141) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq: with sigma
of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: H93A(0.5) H93B(0.5) H93C(0.5) H93D(0.5) H96A(0.5) H96B(0.5)
 H96C(0.5) H96D(0.5) H96E(0.5) H96F(0.5) H11K(0.5) H11L(0.5) H11I(0.5)
 H11J(0.5) C94(0.5) H94A(0.5) H94B(0.5) C95(0.5) H95A(0.5) H95B(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) H10D(0.5) C105(0.5) H10E(0.5) H10F(0.5) C106(0.5)
 H10G(0.5) H10H(0.5) C107(0.5) H10I(0.5) H10J(0.5) C120(0.5) H12E(0.5)
 H12F(0.5) H12G(0.5) C94B(0.5) H94C(0.5) H94D(0.5) C95B(0.5) H95C(0.5)
 H95D(0.5) C104(0.5) H10K(0.5) H10L(0.5) C220(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C204(0.5) H20A(0.5) H20B(0.5) C205(0.5) H20C(0.5) H20D(0.5)
 C206(0.5) H20E(0.5) H20F(0.5) C208(0.5) H20G(0.5) H20H(0.5) H20I(0.5)
 C108(0.5) H10M(0.5) H10N(0.5) H10O(0.5) C207(0.5) H20J(0.5) H20K(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C93(H93C,H93D), C115(H11A,
 H11B), C116(H11C,H11D), C117(H11E,H11F), C118(H11G,H11H), C119(H11K,H11L),
 C119(H11I,H11J), C128(H12A,H12B), C129(H12C,H12D), C139(H13A,H13B), C140(H14A,
 H14B), C141(H14C,H14D), C142(H14E,H14F), C143(H14G,H14H), C79(H79A,H79B),
 C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C94(H94A,H94B),
  C95(H95A,H95B), C103(H10A,H10B), C103(H10C,H10D), C105(H10E,H10F), C106(H10G,
 H10H), C107(H10I,H10J), C127(H12H,H12I), C130(H13C,H13D), C131(H13E,H13F),
 C94B(H94C,H94D), C95B(H95C,H95D), C104(H10K,H10L), C204(H20A,H20B), C205(H20C,
 H20D), C206(H20E,H20F), C207(H20J,H20K)
5.b Me refined with riding coordinates:
 C84(H84A,H84B,H84C), C120(H12E,H12F,H12G), C220(H22A,H22B,H22C), C144(H14I,
 H14J,H14K), C208(H20G,H20H,H20I), C108(H10M,H10N,H10O)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C13(H13), C17(H17), C19(H19), C23(H23), C24(H24),
 C26(H26), C30(H30), C33(H33), C40(H40), C41(H41), C43(H43), C47(H47), C50(H50),
  C57(H57), C58(H58), C60(H60), C64(H64), C67(H67), C74(H74), C75(H75),
 C77(H77), C78(H78), C86(H86), C87(H87), C89(H89), C90(H90), C98(H98), C99(H99),
  C101(H101), C102(H102), C110(H110), C111(H111), C113(H113), C114(H114),
 C122(H122), C123(H123), C125(H125), C126(H126), C134(H134), C135(H135),
 C137(H137), C138(H138)
5.d Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C96(H96D,H96E,H96F), C132(H13G,H13H,H13I)
;
_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
S1 S 0.01732(9) 0.43590(9) 0.81023(7) 0.0524(4) Uani 1 1 d . . . . .
S2 S 0.21507(9) 0.71337(8) 0.37358(7) 0.0464(4) Uani 1 1 d . . . . .
S3 S 0.39928(10) 0.25858(9) 0.57260(8) 0.0575(4) Uani 1 1 d . . . . .
O1 O 0.0430(4) 0.3688(5) 0.9048(4) 0.111(2) Uani 1 1 d . . . . .
F2 F 0.1239(4) 0.2787(4) 1.1236(3) 0.1235(19) Uani 1 1 d . . . . .
F3 F 0.0079(4) 0.2896(3) 1.1736(2) 0.1112(17) Uani 1 1 d . . . . .
O4 O 0.2945(3) 0.7261(3) 0.2816(2) 0.0651(11) Uani 1 1 d . . . . .
F5 F 0.4361(4) 0.7490(4) 0.0922(3) 0.1136(16) Uani 1 1 d . . . . .
F6 F 0.3599(4) 0.8244(3) 0.0296(2) 0.1129(17) Uani 1 1 d . . . . .
O7 O 0.4437(4) 0.1698(3) 0.6475(3) 0.0879(15) Uani 1 1 d . . . . .
F8 F 0.5438(4) 0.0020(3) 0.7879(3) 0.128(2) Uani 1 1 d . . . . .
F9 F 0.6460(4) -0.0376(3) 0.7263(4) 0.134(2) Uani 1 1 d . . . . .
N1 N 0.2300(3) 0.5371(2) 0.6092(2) 0.0396(9) Uani 1 1 d . . . . .
N2 N -0.2338(7) 0.4863(8) 0.9449(6) 0.136(4) Uani 1 1 d . . . . .
N3 N -0.2217(5) 0.3684(4) 1.0923(4) 0.097(2) Uani 1 1 d . . . . .
N4 N 0.1182(7) 0.8869(6) 0.0488(4) 0.118(3) Uani 1 1 d . . . . .
N5 N 0.0275(10) 0.8716(11) 0.2127(8) 0.190(6) Uani 1 1 d . . . . .
N6 N 0.7144(7) 0.0151(7) 0.5323(7) 0.148(4) Uani 1 1 d . . . . .
N7 N 0.6152(4) 0.1442(4) 0.4222(4) 0.0871(18) Uani 1 1 d . . . . .
C1 C 0.1750(3) 0.5241(3) 0.6468(3) 0.0407(11) Uani 1 1 d . . . . .
C2 C 0.2174(3) 0.5813(3) 0.5667(2) 0.0362(10) Uani 1 1 d . . . . .
C3 C 0.2657(3) 0.4804(3) 0.5900(3) 0.0386(11) Uani 1 1 d . . . . .
C4 C 0.1726(3) 0.4682(3) 0.6775(3) 0.0444(12) Uani 1 1 d . . . . .
C5 C 0.1132(4) 0.4510(3) 0.7084(3) 0.0493(13) Uani 1 1 d . . . . .
H5 H 0.110059 0.411986 0.728043 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0585(3) 0.4902(3) 0.7111(3) 0.0430(12) Uani 1 1 d . . . . .
C7 C 0.0676(3) 0.5495(3) 0.6857(3) 0.0443(12) Uani 1 1 d . . . . .
H7 H 0.032347 0.578140 0.688752 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1266(3) 0.5688(3) 0.6557(2) 0.0373(11) Uani 1 1 d . . . . .
C9 C 0.1525(3) 0.6466(3) 0.6468(2) 0.0360(10) Uani 1 1 d . . . . .
C10 C 0.1708(3) 0.6286(3) 0.5773(2) 0.0384(11) Uani 1 1 d . . . . .
C11 C 0.1529(3) 0.6648(3) 0.5310(2) 0.0390(11) Uani 1 1 d . . . . .
H11 H 0.119743 0.695090 0.537767 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1812(3) 0.6590(3) 0.4747(2) 0.0414(12) Uani 1 1 d . . . . .
C13 C 0.2352(3) 0.6188(3) 0.4703(3) 0.0441(12) Uani 1 1 d . . . . .
H13 H 0.258865 0.617023 0.434616 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2552(3) 0.5817(3) 0.5159(2) 0.0392(11) Uani 1 1 d . . . . .
C15 C 0.3248(3) 0.5508(3) 0.5183(2) 0.0388(11) Uani 1 1 d . . . . .
C16 C 0.3022(3) 0.4784(3) 0.5371(3) 0.0412(11) Uani 1 1 d . . . . .
C17 C 0.3294(3) 0.4193(3) 0.5150(3) 0.0470(12) Uani 1 1 d . . . . .
H17 H 0.351462 0.416897 0.478187 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3266(3) 0.3618(3) 0.5433(3) 0.0449(12) Uani 1 1 d . . . . .
C19 C 0.2975(3) 0.3686(3) 0.5999(3) 0.0474(12) Uani 1 1 d . . . . .
H19 H 0.299018 0.333227 0.623333 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2663(3) 0.4265(3) 0.6221(3) 0.0448(12) Uani 1 1 d . . . . .
C21 C 0.2444(4) 0.4397(3) 0.6900(3) 0.0452(12) Uani 1 1 d . . . . .
C22 C -0.0003(3) 0.4758(3) 0.7477(3) 0.0438(12) Uani 1 1 d . . . . .
C23 C -0.0710(3) 0.4927(3) 0.7393(3) 0.0489(13) Uani 1 1 d . . . . .
H23 H -0.091174 0.514613 0.706276 0.059 Uiso 1 1 calc R U . . .
C24 C -0.1097(3) 0.4741(3) 0.7846(3) 0.0492(13) Uani 1 1 d . . . . .
H24 H -0.159273 0.482402 0.785810 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0699(4) 0.4425(3) 0.8278(3) 0.0482(13) Uani 1 1 d . . . . .
C26 C -0.0972(4) 0.4256(3) 0.8819(3) 0.0576(15) Uani 1 1 d . . . . .
H26 H -0.146211 0.435310 0.882677 0.069 Uiso 1 1 calc R U . . .
C27 C -0.0662(4) 0.3979(4) 0.9331(3) 0.0588(16) Uani 1 1 d . . . . .
C28 C 0.0012(5) 0.3714(4) 0.9413(4) 0.0706(18) Uani 1 1 d . . . . .
C29 C 0.0096(5) 0.3469(4) 1.0032(4) 0.0747(19) Uani 1 1 d . . . . .
C30 C 0.0727(5) 0.3228(6) 1.0338(5) 0.097(3) Uani 1 1 d . . . . .
H30 H 0.115896 0.320545 1.016081 0.117 Uiso 1 1 calc R U . . .
C31 C 0.0682(6) 0.3028(6) 1.0908(5) 0.095(3) Uani 1 1 d . . . . .
C32 C 0.0060(6) 0.3095(5) 1.1167(4) 0.086(2) Uani 1 1 d . . . . .
C33 C -0.0536(5) 0.3327(4) 1.0868(3) 0.074(2) Uani 1 1 d . . . . .
H33 H -0.096584 0.334786 1.104777 0.089 Uiso 1 1 calc R U . . .
C34 C -0.0515(4) 0.3539(4) 1.0284(3) 0.0626(16) Uani 1 1 d . . . . .
C35 C -0.1001(4) 0.3870(4) 0.9883(3) 0.0614(16) Uani 1 1 d . . . . .
C36 C -0.1625(5) 0.4075(4) 1.0033(3) 0.072(2) Uani 1 1 d . . . . .
C37 C -0.2025(6) 0.4516(6) 0.9701(5) 0.090(2) Uani 1 1 d . . . . .
C38 C -0.1937(5) 0.3873(5) 1.0534(4) 0.079(2) Uani 1 1 d . . . . .
C39 C 0.1610(4) 0.6982(3) 0.4274(2) 0.0462(13) Uani 1 1 d . . . . .
C40 C 0.0979(4) 0.7277(4) 0.4160(3) 0.0531(14) Uani 1 1 d . . . . .
H40 H 0.061959 0.726731 0.441995 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0924(4) 0.7574(4) 0.3656(3) 0.0602(15) Uani 1 1 d . . . . .
H41 H 0.050907 0.777675 0.351388 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1526(4) 0.7561(3) 0.3359(3) 0.0496(13) Uani 1 1 d . . . . .
C43 C 0.1541(4) 0.7846(3) 0.2802(3) 0.0535(14) Uani 1 1 d . . . . .
H43 H 0.114527 0.807930 0.270182 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2005(4) 0.7852(3) 0.2387(3) 0.0506(13) Uani 1 1 d . . . . .
C45 C 0.2656(4) 0.7544(4) 0.2399(3) 0.0564(15) Uani 1 1 d . . . . .
C46 C 0.2938(4) 0.7640(4) 0.1816(3) 0.0597(16) Uani 1 1 d . . . . .
C47 C 0.3571(5) 0.7445(4) 0.1657(4) 0.078(2) Uani 1 1 d . . . . .
H47 H 0.385933 0.719014 0.189448 0.093 Uiso 1 1 calc R U . . .
C48 C 0.3749(6) 0.7659(5) 0.1111(4) 0.089(2) Uani 1 1 d . . . . .
C49 C 0.3361(6) 0.8048(5) 0.0792(4) 0.083(2) Uani 1 1 d . . . . .
C50 C 0.2730(5) 0.8234(4) 0.0957(3) 0.0707(18) Uani 1 1 d . . . . .
H50 H 0.245154 0.849454 0.071757 0.085 Uiso 1 1 calc R U . . .
C51 C 0.2510(5) 0.8024(4) 0.1492(3) 0.0640(17) Uani 1 1 d . . . . .
C52 C 0.1912(4) 0.8149(4) 0.1809(3) 0.0606(16) Uani 1 1 d . . . . .
C53 C 0.1340(6) 0.8462(5) 0.1579(4) 0.081(2) Uani 1 1 d . . . . .
C54 C 0.1262(7) 0.8687(6) 0.0962(5) 0.096(3) Uani 1 1 d . . . . .
C55 C 0.0732(9) 0.8566(9) 0.1882(6) 0.133(4) Uani 1 1 d . . . . .
C56 C 0.3594(4) 0.3020(3) 0.5180(3) 0.0487(13) Uani 1 1 d . . . . .
C57 C 0.3687(4) 0.2766(4) 0.4519(3) 0.0520(13) Uani 1 1 d . . . . .
H57 H 0.348846 0.292750 0.413959 0.062 Uiso 1 1 calc R U . . .
C58 C 0.4094(4) 0.2259(4) 0.4466(3) 0.0571(15) Uani 1 1 d . . . . .
H58 H 0.420986 0.204027 0.404583 0.069 Uiso 1 1 calc R U . . .
C59 C 0.4323(4) 0.2091(4) 0.5073(3) 0.0591(15) Uani 1 1 d . . . . .
C60 C 0.4835(4) 0.1660(4) 0.5141(4) 0.0618(15) Uani 1 1 d . . . . .
H60 H 0.501889 0.153244 0.475003 0.074 Uiso 1 1 calc R U . . .
C61 C 0.5118(4) 0.1390(4) 0.5647(3) 0.0634(16) Uani 1 1 d . . . . .
C62 C 0.4854(5) 0.1368(4) 0.6256(4) 0.0731(18) Uani 1 1 d . . . . .
C63 C 0.5222(5) 0.0887(4) 0.6567(4) 0.0742(19) Uani 1 1 d . . . . .
C64 C 0.5087(5) 0.0671(4) 0.7125(4) 0.079(2) Uani 1 1 d . . . . .
H64 H 0.472010 0.081346 0.734187 0.095 Uiso 1 1 calc R U . . .
C65 C 0.5521(7) 0.0243(5) 0.7334(5) 0.102(3) Uani 1 1 d . . . . .
C66 C 0.6052(6) 0.0022(5) 0.7004(6) 0.098(3) Uani 1 1 d . . . . .
C67 C 0.6167(5) 0.0236(4) 0.6458(5) 0.085(2) Uani 1 1 d . . . . .
H67 H 0.653593 0.009223 0.624597 0.102 Uiso 1 1 calc R U . . .
C68 C 0.5742(4) 0.0662(4) 0.6222(4) 0.0730(19) Uani 1 1 d . . . . .
C69 C 0.5716(4) 0.0973(4) 0.5655(4) 0.0649(17) Uani 1 1 d . . . . .
C70 C 0.6148(5) 0.0894(4) 0.5228(4) 0.077(2) Uani 1 1 d . . . . .
C71 C 0.6695(6) 0.0494(5) 0.5289(6) 0.096(2) Uani 1 1 d . . . . .
C72 C 0.6142(4) 0.1215(4) 0.4669(5) 0.075(2) Uani 1 1 d . . . . .
C73 C 0.0828(3) 0.6789(3) 0.6415(3) 0.0417(11) Uani 1 1 d . . . . .
C74 C 0.0952(4) 0.7487(3) 0.6978(3) 0.0493(13) Uani 1 1 d . . . . .
H74 H 0.149597 0.779956 0.740239 0.059 Uiso 1 1 calc R U . . .
C75 C 0.0302(4) 0.7750(4) 0.6945(3) 0.0664(17) Uani 1 1 d . . . . .
H75 H 0.040449 0.823831 0.734269 0.080 Uiso 1 1 calc R U . . .
C76 C -0.0500(4) 0.7297(4) 0.6330(4) 0.0700(17) Uani 1 1 d . . . . .
C77 C -0.0614(4) 0.6602(4) 0.5769(3) 0.0575(14) Uani 1 1 d . . . . .
H77 H -0.115130 0.629389 0.533759 0.069 Uiso 1 1 calc R U . . .
C78 C 0.0024(3) 0.6337(3) 0.5811(3) 0.0472(12) Uani 1 1 d . . . . .
H78 H -0.008687 0.583777 0.542234 0.057 Uiso 1 1 calc R U . . .
C85 C 0.2397(3) 0.7121(3) 0.7141(2) 0.0390(11) Uani 1 1 d . . . . .
C86 C 0.2671(4) 0.7075(4) 0.7817(3) 0.0520(13) Uani 1 1 d . . . . .
H86 H 0.234257 0.660971 0.785914 0.062 Uiso 1 1 calc R U . . .
C87 C 0.3409(4) 0.7694(4) 0.8425(3) 0.0550(14) Uani 1 1 d . . . . .
H87 H 0.357565 0.764501 0.888010 0.066 Uiso 1 1 calc R U . . .
C88 C 0.3916(4) 0.8381(4) 0.8401(3) 0.0509(13) Uani 1 1 d . . . . .
C89 C 0.3657(4) 0.8414(3) 0.7721(3) 0.0525(13) Uani 1 1 d . . . . .
H89 H 0.400173 0.887016 0.767635 0.063 Uiso 1 1 calc R U . . .
C90 C 0.2912(3) 0.7803(3) 0.7104(3) 0.0447(12) Uani 1 1 d . . . . .
H90 H 0.275106 0.785095 0.664881 0.054 Uiso 1 1 calc R U . . .
C91 C 0.4720(5) 0.9045(4) 0.9069(3) 0.0721(18) Uani 1 1 d . U . . .
H91A H 0.467923 0.901407 0.952528 0.087 Uiso 1 1 calc R U . . .
H91B H 0.475041 0.958397 0.910206 0.087 Uiso 1 1 calc R U . . .
C92 C 0.5541(5) 0.9002(7) 0.9058(5) 0.108(3) Uani 1 1 d . U . . .
H92A H 0.545582 0.842351 0.888746 0.130 Uiso 1 1 calc R U . . .
H92B H 0.567307 0.918957 0.869347 0.130 Uiso 1 1 calc R U . . .
C93 C 0.6291(8) 0.9516(12) 0.9808(9) 0.197(7) Uani 1 1 d D U . . .
H93A H 0.606195 0.949912 1.018653 0.236 Uiso 0.5 1 calc R U P A 1
H93B H 0.667694 0.923499 0.984145 0.236 Uiso 0.5 1 calc R U P A 1
H93C H 0.619385 0.998683 1.007941 0.236 Uiso 0.5 1 calc R U P B 2
H93D H 0.628806 0.918343 1.009053 0.236 Uiso 0.5 1 calc R U P B 2
C96 C 0.8038(8) 1.1396(10) 1.0915(6) 0.154(5) Uani 1 1 d . U . . .
H96A H 0.829060 1.126414 1.055640 0.232 Uiso 0.5 1 calc R U P C 1
H96B H 0.849962 1.170353 1.142469 0.232 Uiso 0.5 1 calc R U P C 1
H96C H 0.773826 1.172932 1.081176 0.232 Uiso 0.5 1 calc R U P C 1
H96D H 0.821621 1.164722 1.060638 0.232 Uiso 0.5 1 calc R U P D 2
H96E H 0.848571 1.170231 1.143079 0.232 Uiso 0.5 1 calc R U P D 2
H96F H 0.749122 1.140848 1.090672 0.232 Uiso 0.5 1 calc R U P D 2
C97 C 0.3297(3) 0.5251(3) 0.4420(3) 0.0446(12) Uani 1 1 d . . . . .
C98 C 0.2597(4) 0.4594(3) 0.3791(3) 0.0484(13) Uani 1 1 d . . . . .
H98 H 0.209830 0.430010 0.383875 0.058 Uiso 1 1 calc R U . . .
C99 C 0.2609(4) 0.4359(4) 0.3093(3) 0.0570(15) Uani 1 1 d . . . . .
H99 H 0.211704 0.391270 0.266942 0.068 Uiso 1 1 calc R U . . .
C100 C 0.3333(5) 0.4768(5) 0.3004(3) 0.078(2) Uani 1 1 d . . . . .
C101 C 0.4019(5) 0.5398(5) 0.3632(4) 0.085(2) Uani 1 1 d . . . . .
H101 H 0.452381 0.568137 0.358626 0.103 Uiso 1 1 calc R U . . .
C102 C 0.4021(4) 0.5647(4) 0.4335(3) 0.0645(16) Uani 1 1 d . . . . .
H102 H 0.451955 0.608858 0.475682 0.077 Uiso 1 1 calc R U . . .
C109 C 0.4119(3) 0.6179(3) 0.5846(3) 0.0435(12) Uani 1 1 d . . . . .
C110 C 0.4221(3) 0.6968(3) 0.6259(3) 0.0504(13) Uani 1 1 d . . . . .
H110 H 0.375856 0.711742 0.611583 0.060 Uiso 1 1 calc R U . . .
C111 C 0.4992(4) 0.7535(4) 0.6875(3) 0.0650(17) Uani 1 1 d . . . . .
H111 H 0.504512 0.806916 0.714348 0.078 Uiso 1 1 calc R U . . .
C112 C 0.5684(4) 0.7358(4) 0.7116(3) 0.0682(18) Uani 1 1 d . . . . .
C113 C 0.5577(4) 0.6560(4) 0.6684(3) 0.0617(15) Uani 1 1 d . . . . .
H113 H 0.604208 0.641360 0.682017 0.074 Uiso 1 1 calc R U . . .
C114 C 0.4811(4) 0.5991(4) 0.6069(3) 0.0510(13) Uani 1 1 d . . . . .
H114 H 0.475817 0.545973 0.579376 0.061 Uiso 1 1 calc R U . . .
C115 C 0.6502(5) 0.7949(5) 0.7800(4) 0.091(3) Uani 1 1 d . U . . .
H11A H 0.643761 0.845638 0.803242 0.109 Uiso 1 1 calc R U . . .
H11B H 0.656329 0.770895 0.816041 0.109 Uiso 1 1 calc R U . . .
C116 C 0.7315(5) 0.8183(5) 0.7703(4) 0.090(2) Uani 1 1 d . U . . .
H11C H 0.727781 0.846344 0.737478 0.108 Uiso 1 1 calc R U . E 1
H11D H 0.736730 0.767660 0.744293 0.108 Uiso 1 1 calc R U . E 1
C117 C 0.8124(6) 0.8737(7) 0.8421(6) 0.120(3) Uani 1 1 d . U . . .
H11E H 0.805932 0.923318 0.868739 0.145 Uiso 1 1 calc R U . . .
H11F H 0.816574 0.844791 0.874156 0.145 Uiso 1 1 calc R U . . .
C118 C 0.8932(8) 0.8998(10) 0.8345(7) 0.174(6) Uani 1 1 d . U . . .
H11G H 0.889579 0.930299 0.803850 0.209 Uiso 1 1 calc R U . . .
H11H H 0.898467 0.850131 0.806263 0.209 Uiso 1 1 calc R U . . .
C119 C 0.9738(12) 0.9522(17) 0.9049(12) 0.222(9) Uani 1 1 d D U . . .
H11K H 1.002314 0.919220 0.920154 0.267 Uiso 0.5 1 calc R U P F 2
H11L H 0.961978 0.982849 0.946296 0.267 Uiso 0.5 1 calc R U P F 2
H11I H 0.969882 1.003178 0.932353 0.267 Uiso 0.5 1 calc R U P G 1
H11J H 0.976602 0.922837 0.936614 0.267 Uiso 0.5 1 calc R U P G 1
C121 C 0.2169(5) 0.3592(4) 0.6978(4) 0.0613(16) Uani 1 1 d . . . . .
C122 C 0.1416(5) 0.2921(4) 0.6430(5) 0.0742(19) Uani 1 1 d . . . . .
H122 H 0.106756 0.296618 0.601738 0.089 Uiso 1 1 calc R U . . .
C123 C 0.1157(7) 0.2170(5) 0.6477(7) 0.104(3) Uani 1 1 d . . . . .
H123 H 0.063169 0.171338 0.610457 0.125 Uiso 1 1 calc R U . . .
C124 C 0.1676(11) 0.2104(8) 0.7071(9) 0.125(4) Uani 1 1 d . . . . .
C125 C 0.2431(9) 0.2770(8) 0.7601(7) 0.120(3) Uani 1 1 d . . . . .
H125 H 0.279356 0.272585 0.800695 0.144 Uiso 1 1 calc R U . . .
C126 C 0.2671(6) 0.3499(6) 0.7552(5) 0.092(2) Uani 1 1 d . . . . .
H126 H 0.319852 0.395276 0.792598 0.111 Uiso 1 1 calc R U . . .
C128 C 0.2095(10) 0.0964(8) 0.7194(8) 0.140(4) Uani 1 1 d . U . . .
H12A H 0.221230 0.087022 0.674353 0.167 Uiso 1 1 calc R U . . .
H12B H 0.263940 0.138744 0.763341 0.167 Uiso 1 1 calc R U . . .
C129 C 0.1847(12) 0.0181(8) 0.7275(9) 0.158(5) Uani 1 1 d . U . . .
H12C H 0.131742 -0.025070 0.682623 0.189 Uiso 1 1 calc R U . . .
H12D H 0.171017 0.026691 0.771505 0.189 Uiso 1 1 calc R U . . .
C133 C 0.3227(4) 0.5112(4) 0.7600(3) 0.0513(14) Uani 1 1 d . . . . .
C134 C 0.3995(4) 0.5565(4) 0.7595(3) 0.0655(16) Uani 1 1 d . . . . .
H134 H 0.405988 0.541194 0.713936 0.079 Uiso 1 1 calc R U . . .
C135 C 0.4667(5) 0.6231(5) 0.8232(4) 0.079(2) Uani 1 1 d . . . . .
H135 H 0.517858 0.653507 0.820530 0.095 Uiso 1 1 calc R U . . .
C136 C 0.4600(6) 0.6462(6) 0.8916(4) 0.091(2) Uani 1 1 d . . . . .
C137 C 0.3844(6) 0.6005(6) 0.8918(4) 0.088(2) Uani 1 1 d . . . . .
H137 H 0.379058 0.613873 0.937910 0.106 Uiso 1 1 calc R U . . .
C138 C 0.3170(5) 0.5370(5) 0.8290(4) 0.080(2) Uani 1 1 d . . . . .
H138 H 0.264816 0.509384 0.831717 0.096 Uiso 1 1 calc R U . . .
C139 C 0.5317(7) 0.7182(7) 0.9615(5) 0.117(3) Uani 1 1 d . U . . .
H13A H 0.527638 0.768656 0.960436 0.140 Uiso 1 1 calc R U . . .
H13B H 0.521288 0.713942 1.004682 0.140 Uiso 1 1 calc R U . . .
C140 C 0.6143(10) 0.7284(11) 0.9744(7) 0.181(6) Uani 1 1 d . U . . .
H14A H 0.629601 0.744386 0.937384 0.217 Uiso 1 1 calc R U . . .
H14B H 0.616403 0.674896 0.966012 0.217 Uiso 1 1 calc R U . . .
C141 C 0.6838(11) 0.7936(11) 1.0544(8) 0.181(6) Uani 1 1 d . U . . .
H14C H 0.668607 0.840075 1.071295 0.217 Uiso 1 1 calc R U . . .
H14D H 0.684668 0.768780 1.089687 0.217 Uiso 1 1 calc R U . . .
C142 C 0.7723(14) 0.8248(13) 1.0547(11) 0.203(7) Uani 1 1 d . U . . .
H14E H 0.772282 0.852313 1.021521 0.243 Uiso 1 1 calc R U . . .
H14F H 0.815623 0.865721 1.106053 0.243 Uiso 1 1 calc R U . . .
C143 C 0.7958(15) 0.7586(12) 1.0297(11) 0.201(7) Uani 1 1 d . U . . .
H14G H 0.856613 0.781836 1.036367 0.242 Uiso 1 1 calc R U . . .
H14H H 0.758984 0.723847 0.975431 0.242 Uiso 1 1 calc R U . . .
C79 C -0.1194(6) 0.7619(6) 0.6278(5) 0.122(4) Uani 1 1 d D U . . .
H79A H -0.123804 0.780096 0.676277 0.146 Uiso 1 1 calc R U . . .
H79B H -0.176348 0.717523 0.588903 0.146 Uiso 1 1 calc R U . . .
C80 C -0.0948(7) 0.8364(7) 0.6074(10) 0.209(8) Uani 1 1 d D U . . .
H80A H -0.035583 0.878024 0.644298 0.251 Uiso 1 1 calc R U . . .
H80B H -0.093682 0.816477 0.557609 0.251 Uiso 1 1 calc R U . . .
C81 C -0.1503(14) 0.8742(12) 0.6058(15) 0.292(12) Uani 1 1 d D U . . .
H81A H -0.159908 0.885421 0.651923 0.350 Uiso 1 1 calc R U . . .
H81B H -0.206883 0.836121 0.562566 0.350 Uiso 1 1 calc R U . . .
C82 C -0.1165(19) 0.9523(12) 0.6001(14) 0.295(12) Uani 1 1 d D U . . .
H82A H -0.148462 0.984804 0.613505 0.354 Uiso 1 1 calc R U . . .
H82B H -0.054324 0.985343 0.634639 0.354 Uiso 1 1 calc R U . . .
C83 C -0.128(2) 0.9312(14) 0.5220(15) 0.268(10) Uani 1 1 d D U . . .
H83A H -0.187740 0.888864 0.486399 0.321 Uiso 1 1 calc R U . . .
H83B H -0.086348 0.910376 0.511539 0.321 Uiso 1 1 calc R U . . .
C84 C -0.112(2) 1.0109(18) 0.516(2) 0.346(17) Uani 1 1 d D U . . .
H84A H -0.119019 1.001894 0.464999 0.520 Uiso 1 1 calc R U . . .
H84B H -0.154109 1.030631 0.526828 0.520 Uiso 1 1 calc R U . . .
H84C H -0.053384 1.052001 0.551803 0.520 Uiso 1 1 calc R U . . .
C94 C 0.6793(13) 1.0307(13) 1.0025(9) 0.109(5) Uani 0.5 1 d D U P H 1
H94A H 0.642519 1.060431 0.998242 0.131 Uiso 0.5 1 calc R U P H 1
H94B H 0.708162 1.034313 0.968705 0.131 Uiso 0.5 1 calc R U P H 1
C95 C 0.7496(13) 1.0726(15) 1.0850(10) 0.125(7) Uani 0.5 1 d D U P H 1
H95A H 0.723543 1.084413 1.121032 0.149 Uiso 0.5 1 calc R U P H 1
H95B H 0.778158 1.037165 1.093819 0.149 Uiso 0.5 1 calc R U P H 1
C103 C 0.3343(6) 0.4462(7) 0.2236(4) 0.119(4) Uani 1 1 d D U . . .
H10A H 0.340936 0.394434 0.212684 0.143 Uiso 0.5 1 calc R U P I 1
H10B H 0.277438 0.433312 0.185746 0.143 Uiso 0.5 1 calc R U P I 1
H10C H 0.394489 0.456063 0.231058 0.143 Uiso 0.5 1 calc R U P J 2
H10D H 0.298679 0.386052 0.196914 0.143 Uiso 0.5 1 calc R U P J 2
C105 C 0.4004(13) 0.4856(13) 0.1400(9) 0.118(6) Uani 0.5 1 d D U P K 1
H10E H 0.347316 0.486620 0.109184 0.142 Uiso 0.5 1 calc R U P K 1
H10F H 0.394510 0.428771 0.117702 0.142 Uiso 0.5 1 calc R U P K 1
C106 C 0.4743(16) 0.5397(19) 0.1351(11) 0.163(9) Uani 0.5 1 d D U P K 1
H10G H 0.523454 0.525232 0.148944 0.195 Uiso 0.5 1 calc R U P K 1
H10H H 0.493056 0.597553 0.169942 0.195 Uiso 0.5 1 calc R U P K 1
C107 C 0.447(2) 0.529(3) 0.0550(16) 0.231(15) Uani 0.5 1 d D U P K 1
H10I H 0.415922 0.470423 0.018605 0.277 Uiso 0.5 1 calc R U P K 1
H10J H 0.408645 0.556693 0.044339 0.277 Uiso 0.5 1 calc R U P K 1
C120 C 1.054(2) 0.975(4) 0.896(3) 0.245(19) Uani 0.5 1 d . U P L 1
H12E H 1.103465 1.009255 0.944745 0.367 Uiso 0.5 1 calc R U P L 1
H12F H 1.060062 0.925187 0.869885 0.367 Uiso 0.5 1 calc R U P L 1
H12G H 1.053324 1.005730 0.865614 0.367 Uiso 0.5 1 calc R U P L 1
C127 C 0.1421(10) 0.1289(7) 0.7129(9) 0.146(4) Uani 1 1 d . U . . .
H12H H 0.129044 0.136438 0.757196 0.175 Uiso 1 1 calc R U . . .
H12I H 0.088335 0.087198 0.668102 0.175 Uiso 1 1 calc R U . . .
C130 C 0.2592(12) -0.0128(8) 0.7373(9) 0.161(5) Uani 1 1 d . U . . .
H13C H 0.314249 0.032442 0.778513 0.193 Uiso 1 1 calc R U . . .
H13D H 0.243846 -0.058829 0.750915 0.193 Uiso 1 1 calc R U . . .
C131 C 0.2708(10) -0.0394(7) 0.6695(7) 0.135(4) Uani 1 1 d . U . . .
H13E H 0.315090 -0.060880 0.676455 0.162 Uiso 1 1 calc R U . . .
H13F H 0.292756 0.008525 0.659494 0.162 Uiso 1 1 calc R U . . .
C132 C 0.1899(11) -0.1039(9) 0.6036(8) 0.158(5) Uani 1 1 d . U . . .
H13G H 0.159159 -0.144259 0.617749 0.237 Uiso 1 1 calc R U . . .
H13H H 0.204127 -0.131251 0.563364 0.237 Uiso 1 1 calc R U . . .
H13I H 0.152871 -0.078637 0.586264 0.237 Uiso 1 1 calc R U . . .
C94B C 0.7161(12) 0.9842(13) 0.9830(9) 0.103(5) Uani 0.5 1 d . U P H 2
H94C H 0.714752 1.012820 0.950700 0.124 Uiso 0.5 1 calc R U P H 2
H94D H 0.727915 0.936859 0.960052 0.124 Uiso 0.5 1 calc R U P H 2
C95B C 0.7904(14) 1.0414(15) 1.0571(12) 0.129(7) Uani 0.5 1 d . U P H 2
H95C H 0.844122 1.040807 1.052847 0.154 Uiso 0.5 1 calc R U P H 2
H95D H 0.783060 1.020140 1.093675 0.154 Uiso 0.5 1 calc R U P H 2
C104 C 0.4048(10) 0.5054(12) 0.2147(7) 0.101(5) Uani 0.5 1 d D U P K 1
H10K H 0.404551 0.560046 0.234642 0.121 Uiso 0.5 1 calc R U P K 1
H10L H 0.461192 0.510729 0.246698 0.121 Uiso 0.5 1 calc R U P K 1
C220 C 1.029(3) 1.010(3) 0.882(3) 0.27(2) Uani 0.5 1 d D U P L 2
H22A H 1.084474 1.048598 0.924790 0.406 Uiso 0.5 1 calc R U P L 2
H22B H 1.038057 0.978127 0.840477 0.406 Uiso 0.5 1 calc R U P L 2
H22C H 0.998078 1.041191 0.866388 0.406 Uiso 0.5 1 calc R U P L 2
C144 C 0.7860(16) 0.6986(15) 1.0743(14) 0.235(9) Uani 1 1 d . U . . .
H14I H 0.803160 0.655090 1.054057 0.353 Uiso 1 1 calc R U . . .
H14J H 0.823432 0.731945 1.127930 0.353 Uiso 1 1 calc R U . . .
H14K H 0.725635 0.673856 1.066889 0.353 Uiso 1 1 calc R U . . .
C204 C 0.3057(12) 0.4794(11) 0.1783(10) 0.119(6) Uani 0.5 1 d D U P K 2
H20A H 0.245148 0.469777 0.169297 0.143 Uiso 0.5 1 calc R U P K 2
H20B H 0.306833 0.452661 0.129401 0.143 Uiso 0.5 1 calc R U P K 2
C205 C 0.3615(18) 0.5689(11) 0.2136(13) 0.177(10) Uani 0.5 1 d D U P K 2
H20C H 0.332850 0.595257 0.187321 0.212 Uiso 0.5 1 calc R U P K 2
H20D H 0.370645 0.593760 0.266555 0.212 Uiso 0.5 1 calc R U P K 2
C206 C 0.4454(15) 0.5830(17) 0.2098(11) 0.197(11) Uani 0.5 1 d D U P K 2
H20E H 0.463448 0.540365 0.216141 0.237 Uiso 0.5 1 calc R U P K 2
H20F H 0.490615 0.637606 0.249431 0.237 Uiso 0.5 1 calc R U P K 2
C208 C 0.524(2) 0.618(3) 0.143(2) 0.25(2) Uani 0.5 1 d D U P K 2
H20G H 0.523749 0.619064 0.095673 0.380 Uiso 0.5 1 calc R U P K 2
H20H H 0.553080 0.674395 0.182568 0.380 Uiso 0.5 1 calc R U P K 2
H20I H 0.554517 0.586268 0.155798 0.380 Uiso 0.5 1 calc R U P K 2
C108 C 0.532(2) 0.571(3) 0.054(2) 0.34(3) Uani 0.5 1 d D U P K 1
H10M H 0.522134 0.567485 0.003600 0.511 Uiso 0.5 1 calc R U P K 1
H10N H 0.561395 0.628238 0.090732 0.511 Uiso 0.5 1 calc R U P K 1
H10O H 0.568610 0.542704 0.065218 0.511 Uiso 0.5 1 calc R U P K 1
C207 C 0.431(2) 0.579(3) 0.1327(14) 0.234(15) Uani 0.5 1 d D U P K 2
H20J H 0.398552 0.610000 0.120406 0.281 Uiso 0.5 1 calc R U P K 2
H20K H 0.400002 0.521040 0.093384 0.281 Uiso 0.5 1 calc R U P K 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
S1 C22 1.703(5) . ?
S1 C25 1.730(5) . ?
S2 C39 1.708(5) . ?
S2 C42 1.724(6) . ?
S3 C56 1.721(6) . ?
S3 C59 1.747(6) . ?
O1 C28 1.206(8) . ?
F2 C31 1.323(10) . ?
F3 C32 1.346(8) . ?
O4 C45 1.231(7) . ?
F5 C48 1.351(10) . ?
F6 C49 1.335(7) . ?
O7 C62 1.204(9) . ?
F8 C65 1.359(11) . ?
F9 C66 1.327(10) . ?
N1 C1 1.434(6) . ?
N1 C2 1.419(6) . ?
N1 C3 1.418(6) . ?
N2 C37 1.138(12) . ?
N3 C38 1.159(8) . ?
N4 C54 1.129(9) . ?
N5 C55 1.137(13) . ?
N6 C71 1.177(12) . ?
N7 C72 1.146(10) . ?
C1 C4 1.399(7) . ?
C1 C8 1.390(7) . ?
C2 C10 1.405(7) . ?
C2 C14 1.406(6) . ?
C3 C16 1.426(6) . ?
C3 C20 1.390(7) . ?
C4 C5 1.401(7) . ?
C4 C21 1.522(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C6 C7 1.378(7) . ?
C6 C22 1.475(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(7) . ?
C8 C9 1.500(7) . ?
C9 C10 1.529(6) . ?
C9 C73 1.536(7) . ?
C9 C85 1.553(7) . ?
C10 C11 1.371(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(7) . ?
C12 C13 1.404(8) . ?
C12 C39 1.441(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 C15 1.521(7) . ?
C15 C16 1.520(7) . ?
C15 C97 1.539(6) . ?
C15 C109 1.553(7) . ?
C16 C17 1.356(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(8) . ?
C18 C19 1.403(7) . ?
C18 C56 1.451(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C20 C21 1.537(7) . ?
C21 C121 1.538(8) . ?
C21 C133 1.535(8) . ?
C22 C23 1.371(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(8) . ?
C25 C26 1.432(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(9) . ?
C27 C28 1.427(10) . ?
C27 C35 1.482(8) . ?
C28 C29 1.485(10) . ?
C29 C30 1.403(12) . ?
C29 C34 1.360(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(11) . ?
C31 C32 1.386(13) . ?
C32 C33 1.340(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(9) . ?
C34 C35 1.448(10) . ?
C35 C36 1.369(10) . ?
C36 C37 1.461(14) . ?
C36 C38 1.414(9) . ?
C39 C40 1.397(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.332(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(8) . ?
C42 C43 1.429(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.356(8) . ?
C44 C45 1.448(9) . ?
C44 C52 1.470(8) . ?
C45 C46 1.479(8) . ?
C46 C47 1.383(10) . ?
C46 C51 1.387(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(10) . ?
C48 C49 1.351(13) . ?
C49 C50 1.376(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.410(8) . ?
C51 C52 1.445(10) . ?
C52 C53 1.376(10) . ?
C53 C54 1.461(10) . ?
C53 C55 1.432(14) . ?
C56 C57 1.379(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.368(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(9) . ?
C59 C60 1.406(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.348(9) . ?
C61 C62 1.481(10) . ?
C61 C69 1.508(10) . ?
C62 C63 1.477(11) . ?
C63 C64 1.404(11) . ?
C63 C68 1.410(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.366(13) . ?
C65 C66 1.404(15) . ?
C66 C67 1.367(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(11) . ?
C68 C69 1.472(10) . ?
C69 C70 1.336(10) . ?
C70 C71 1.410(12) . ?
C70 C72 1.472(13) . ?
C73 C74 1.368(7) . ?
C73 C78 1.384(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(9) . ?
C76 C77 1.369(9) . ?
C76 C79 1.531(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(8) . ?
C78 H78 0.9500 . ?
C85 C86 1.390(7) . ?
C85 C90 1.385(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.375(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.374(9) . ?
C88 C89 1.384(8) . ?
C88 C91 1.496(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.383(8) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.497(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.493(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 H93C 0.9900 . ?
C93 H93D 0.9900 . ?
C93 C94 1.341(17) . ?
C93 C94B 1.47(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 H96D 0.9800 . ?
C96 H96E 0.9800 . ?
C96 H96F 0.9800 . ?
C96 C95 1.29(3) . ?
C96 C95B 1.69(3) . ?
C97 C98 1.386(8) . ?
C97 C102 1.381(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.383(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.391(9) . ?
C100 C101 1.360(10) . ?
C100 C103 1.521(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(8) . ?
C102 H102 0.9500 . ?
C109 C110 1.396(8) . ?
C109 C114 1.383(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.386(8) . ?
C111 H111 0.9500 . ?
C111 C112 1.377(10) . ?
C112 C113 1.416(10) . ?
C112 C115 1.492(10) . ?
C113 H113 0.9500 . ?
C113 C114 1.380(9) . ?
C114 H114 0.9500 . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C116 1.479(11) . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C116 C117 1.509(12) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C117 C118 1.449(17) . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C118 C119 1.49(2) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C119 H11I 0.9900 . ?
C119 H11J 0.9900 . ?
C119 C120 1.46(4) . ?
C119 C220 1.53(2) . ?
C121 C122 1.380(10) . ?
C121 C126 1.368(10) . ?
C122 H122 0.9500 . ?
C122 C123 1.408(11) . ?
C123 H123 0.9500 . ?
C123 C124 1.382(17) . ?
C124 C125 1.368(18) . ?
C124 C127 1.534(14) . ?
C125 H125 0.9500 . ?
C125 C126 1.371(14) . ?
C126 H126 0.9500 . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C128 C129 1.500(15) . ?
C128 C127 1.502(18) . ?
C129 H12C 0.9900 . ?
C129 H12D 0.9900 . ?
C129 C130 1.60(2) . ?
C133 C134 1.389(9) . ?
C133 C138 1.404(8) . ?
C134 H134 0.9500 . ?
C134 C135 1.382(10) . ?
C135 H135 0.9500 . ?
C135 C136 1.400(11) . ?
C136 C137 1.371(13) . ?
C136 C139 1.498(13) . ?
C137 H137 0.9500 . ?
C137 C138 1.355(12) . ?
C138 H138 0.9500 . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C139 C140 1.361(18) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C141 1.56(2) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 C142 1.51(3) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C142 C143 1.43(3) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C143 C144 1.69(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.581(15) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.385(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.484(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.476(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.511(17) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.566(17) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C104 1.517(14) . ?
C103 C204 1.358(16) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C105 C106 1.462(17) . ?
C105 C104 1.449(14) . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C106 C107 1.520(18) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
C107 C108 1.510(19) . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C120 H12G 0.9800 . ?
C127 H12H 0.9900 . ?
C127 H12I 0.9900 . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C130 C131 1.436(17) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C131 C132 1.484(19) . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C94B C95B 1.49(3) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C204 H20A 0.9900 . ?
C204 H20B 0.9900 . ?
C204 C205 1.483(17) . ?
C205 H20C 0.9900 . ?
C205 H20D 0.9900 . ?
C205 C206 1.469(18) . ?
C206 H20E 0.9900 . ?
C206 H20F 0.9900 . ?
C206 C207 1.519(19) . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C208 H20I 0.9800 . ?
C208 C207 1.521(19) . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C207 H20J 0.9900 . ?
C207 H20K 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 S1 C25 92.0(3) . . ?
C39 S2 C42 92.2(3) . . ?
C56 S3 C59 91.4(3) . . ?
C2 N1 C1 116.9(4) . . ?
C3 N1 C1 118.2(4) . . ?
C3 N1 C2 119.6(4) . . ?
C4 C1 N1 119.5(5) . . ?
C8 C1 N1 120.7(4) . . ?
C8 C1 C4 119.8(4) . . ?
C10 C2 N1 120.8(4) . . ?
C10 C2 C14 119.1(4) . . ?
C14 C2 N1 120.1(4) . . ?
N1 C3 C16 119.8(4) . . ?
C20 C3 N1 121.3(4) . . ?
C20 C3 C16 118.9(5) . . ?
C1 C4 C5 118.8(5) . . ?
C1 C4 C21 119.8(4) . . ?
C5 C4 C21 120.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C22 121.4(5) . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 C22 120.3(5) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(5) . . ?
C8 C7 H7 119.0 . . ?
C1 C8 C9 118.2(4) . . ?
C7 C8 C1 119.5(4) . . ?
C7 C8 C9 121.2(4) . . ?
C8 C9 C10 107.3(4) . . ?
C8 C9 C73 111.9(4) . . ?
C8 C9 C85 108.9(4) . . ?
C10 C9 C73 112.0(4) . . ?
C10 C9 C85 106.1(4) . . ?
C73 C9 C85 110.4(4) . . ?
C2 C10 C9 117.7(4) . . ?
C11 C10 C2 119.6(4) . . ?
C11 C10 C9 122.2(5) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.7(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 116.6(4) . . ?
C11 C12 C39 120.9(5) . . ?
C13 C12 C39 122.3(4) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.5(4) . . ?
C14 C13 H13 118.7 . . ?
C2 C14 C15 120.0(4) . . ?
C13 C14 C2 118.8(5) . . ?
C13 C14 C15 120.8(4) . . ?
C14 C15 C97 109.8(4) . . ?
C14 C15 C109 109.1(4) . . ?
C16 C15 C14 108.4(4) . . ?
C16 C15 C97 110.8(4) . . ?
C16 C15 C109 105.2(4) . . ?
C97 C15 C109 113.4(4) . . ?
C3 C16 C15 119.1(4) . . ?
C17 C16 C3 118.7(5) . . ?
C17 C16 C15 121.3(4) . . ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.5(4) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 C56 119.9(4) . . ?
C19 C18 C56 122.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C3 C20 C21 119.0(5) . . ?
C19 C20 C3 120.6(4) . . ?
C19 C20 C21 119.8(4) . . ?
C4 C21 C20 107.3(4) . . ?
C4 C21 C121 112.3(4) . . ?
C4 C21 C133 105.9(4) . . ?
C20 C21 C121 109.3(4) . . ?
C133 C21 C20 109.1(4) . . ?
C133 C21 C121 112.7(4) . . ?
C6 C22 S1 120.4(4) . . ?
C23 C22 S1 112.1(4) . . ?
C23 C22 C6 127.5(5) . . ?
C22 C23 H23 124.0 . . ?
C22 C23 C24 112.0(5) . . ?
C24 C23 H23 124.0 . . ?
C23 C24 H24 122.9 . . ?
C25 C24 C23 114.3(5) . . ?
C25 C24 H24 122.9 . . ?
C24 C25 S1 109.6(4) . . ?
C24 C25 C26 121.8(5) . . ?
C26 C25 S1 128.5(5) . . ?
C25 C26 H26 113.7 . . ?
C27 C26 C25 132.6(6) . . ?
C27 C26 H26 113.7 . . ?
C26 C27 C28 127.2(5) . . ?
C26 C27 C35 125.8(6) . . ?
C28 C27 C35 107.0(5) . . ?
O1 C28 C27 126.8(6) . . ?
O1 C28 C29 126.6(7) . . ?
C27 C28 C29 106.6(6) . . ?
C30 C29 C28 125.7(7) . . ?
C34 C29 C28 110.1(7) . . ?
C34 C29 C30 124.2(7) . . ?
C29 C30 H30 122.1 . . ?
C31 C30 C29 115.7(8) . . ?
C31 C30 H30 122.1 . . ?
F2 C31 C30 121.1(9) . . ?
F2 C31 C32 118.4(7) . . ?
C30 C31 C32 120.4(8) . . ?
F3 C32 C31 115.8(9) . . ?
C33 C32 F3 121.3(8) . . ?
C33 C32 C31 122.9(7) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.7(7) . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 118.0(7) . . ?
C29 C34 C35 108.8(5) . . ?
C33 C34 C35 133.1(7) . . ?
C34 C35 C27 107.5(6) . . ?
C36 C35 C27 128.0(6) . . ?
C36 C35 C34 124.4(5) . . ?
C35 C36 C37 124.0(6) . . ?
C35 C36 C38 121.8(7) . . ?
C38 C36 C37 114.1(7) . . ?
N2 C37 C36 179.3(8) . . ?
N3 C38 C36 177.6(8) . . ?
C12 C39 S2 121.7(4) . . ?
C40 C39 S2 109.6(4) . . ?
C40 C39 C12 128.7(5) . . ?
C39 C40 H40 122.8 . . ?
C41 C40 C39 114.4(5) . . ?
C41 C40 H40 122.8 . . ?
C40 C41 H41 123.0 . . ?
C40 C41 C42 114.0(6) . . ?
C42 C41 H41 123.0 . . ?
C41 C42 S2 109.7(4) . . ?
C41 C42 C43 120.9(5) . . ?
C43 C42 S2 129.4(4) . . ?
C42 C43 H43 113.4 . . ?
C44 C43 C42 133.2(6) . . ?
C44 C43 H43 113.4 . . ?
C43 C44 C45 127.6(5) . . ?
C43 C44 C52 125.8(6) . . ?
C45 C44 C52 106.6(5) . . ?
O4 C45 C44 127.6(5) . . ?
O4 C45 C46 124.9(6) . . ?
C44 C45 C46 107.5(5) . . ?
C47 C46 C45 126.3(6) . . ?
C47 C46 C51 125.0(6) . . ?
C51 C46 C45 108.5(6) . . ?
C46 C47 H47 123.0 . . ?
C46 C47 C48 113.9(8) . . ?
C48 C47 H47 123.0 . . ?
F5 C48 C47 117.8(9) . . ?
C49 C48 F5 119.2(7) . . ?
C49 C48 C47 123.0(8) . . ?
F6 C49 C48 117.9(8) . . ?
F6 C49 C50 119.9(8) . . ?
C48 C49 C50 122.1(6) . . ?
C49 C50 H50 121.1 . . ?
C49 C50 C51 117.7(7) . . ?
C51 C50 H50 121.1 . . ?
C46 C51 C50 118.1(7) . . ?
C46 C51 C52 109.5(5) . . ?
C50 C51 C52 132.3(7) . . ?
C51 C52 C44 107.9(6) . . ?
C53 C52 C44 127.2(6) . . ?
C53 C52 C51 124.9(5) . . ?
C52 C53 C54 122.5(7) . . ?
C52 C53 C55 124.9(6) . . ?
C55 C53 C54 112.5(7) . . ?
N4 C54 C53 177.8(10) . . ?
N5 C55 C53 174.0(15) . . ?
C18 C56 S3 122.4(4) . . ?
C57 C56 S3 111.2(4) . . ?
C57 C56 C18 126.3(5) . . ?
C56 C57 H57 123.4 . . ?
C58 C57 C56 113.2(5) . . ?
C58 C57 H57 123.4 . . ?
C57 C58 H58 122.8 . . ?
C57 C58 C59 114.5(5) . . ?
C59 C58 H58 122.8 . . ?
C58 C59 S3 109.7(4) . . ?
C58 C59 C60 121.1(6) . . ?
C60 C59 S3 128.8(5) . . ?
C59 C60 H60 113.4 . . ?
C61 C60 C59 133.3(6) . . ?
C61 C60 H60 113.3 . . ?
C60 C61 C62 127.9(6) . . ?
C60 C61 C69 126.0(6) . . ?
C62 C61 C69 105.8(6) . . ?
O7 C62 C61 126.7(7) . . ?
O7 C62 C63 125.9(7) . . ?
C63 C62 C61 107.4(6) . . ?
C64 C63 C62 126.4(7) . . ?
C64 C63 C68 123.4(7) . . ?
C68 C63 C62 110.2(7) . . ?
C63 C64 H64 122.4 . . ?
C65 C64 C63 115.2(9) . . ?
C65 C64 H64 122.4 . . ?
F8 C65 C64 119.1(11) . . ?
F8 C65 C66 118.7(9) . . ?
C64 C65 C66 122.2(9) . . ?
F9 C66 C65 117.1(10) . . ?
F9 C66 C67 121.6(11) . . ?
C67 C66 C65 121.2(8) . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.2(9) . . ?
C68 C67 H67 120.4 . . ?
C63 C68 C69 108.4(6) . . ?
C67 C68 C63 118.7(8) . . ?
C67 C68 C69 132.9(8) . . ?
C68 C69 C61 107.9(6) . . ?
C70 C69 C61 126.6(7) . . ?
C70 C69 C68 125.5(7) . . ?
C69 C70 C71 121.6(8) . . ?
C69 C70 C72 126.2(7) . . ?
C71 C70 C72 112.2(7) . . ?
N6 C71 C70 178.5(12) . . ?
N7 C72 C70 177.1(8) . . ?
C74 C73 C9 121.8(4) . . ?
C74 C73 C78 117.9(5) . . ?
C78 C73 C9 120.1(4) . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.5(5) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(6) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C79 119.6(6) . . ?
C77 C76 C75 117.8(6) . . ?
C77 C76 C79 122.5(6) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 C76 121.8(6) . . ?
C78 C77 H77 119.1 . . ?
C73 C78 H78 119.6 . . ?
C77 C78 C73 120.8(5) . . ?
C77 C78 H78 119.6 . . ?
C86 C85 C9 121.6(4) . . ?
C90 C85 C9 121.1(4) . . ?
C90 C85 C86 117.1(5) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 C85 120.9(5) . . ?
C87 C86 H86 119.6 . . ?
C86 C87 H87 118.7 . . ?
C88 C87 C86 122.6(5) . . ?
C88 C87 H87 118.7 . . ?
C87 C88 C89 116.4(5) . . ?
C87 C88 C91 121.6(5) . . ?
C89 C88 C91 121.9(6) . . ?
C88 C89 H89 119.0 . . ?
C90 C89 C88 121.9(5) . . ?
C90 C89 H89 119.0 . . ?
C85 C90 H90 119.5 . . ?
C89 C90 C85 121.0(5) . . ?
C89 C90 H90 119.5 . . ?
C88 C91 H91A 108.7 . . ?
C88 C91 H91B 108.7 . . ?
C88 C91 C92 114.3(6) . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C91 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.9 . . ?
C93 C92 C91 112.4(9) . . ?
C93 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C92 C93 H93A 107.0 . . ?
C92 C93 H93B 107.0 . . ?
C92 C93 H93C 107.9 . . ?
C92 C93 H93D 107.9 . . ?
H93A C93 H93B 106.7 . . ?
H93C C93 H93D 107.2 . . ?
C94 C93 C92 121.5(17) . . ?
C94 C93 H93A 107.0 . . ?
C94 C93 H93B 107.0 . . ?
C94B C93 C92 117.7(15) . . ?
C94B C93 H93C 107.9 . . ?
C94B C93 H93D 107.9 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H96D C96 H96E 109.5 . . ?
H96D C96 H96F 109.5 . . ?
H96E C96 H96F 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
C95B C96 H96D 109.5 . . ?
C95B C96 H96E 109.5 . . ?
C95B C96 H96F 109.5 . . ?
C98 C97 C15 119.7(4) . . ?
C102 C97 C15 122.4(5) . . ?
C102 C97 C98 117.8(5) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.3(5) . . ?
C99 C98 H98 119.4 . . ?
C98 C99 H99 119.5 . . ?
C98 C99 C100 120.9(6) . . ?
C100 C99 H99 119.5 . . ?
C99 C100 C103 119.4(7) . . ?
C101 C100 C99 116.8(5) . . ?
C101 C100 C103 123.7(6) . . ?
C100 C101 H101 118.3 . . ?
C100 C101 C102 123.5(6) . . ?
C102 C101 H101 118.3 . . ?
C97 C102 C101 119.7(6) . . ?
C97 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C110 C109 C15 122.1(5) . . ?
C114 C109 C15 119.9(5) . . ?
C114 C109 C110 117.9(5) . . ?
C109 C110 H110 119.8 . . ?
C111 C110 C109 120.4(6) . . ?
C111 C110 H110 119.8 . . ?
C110 C111 H111 118.6 . . ?
C112 C111 C110 122.8(6) . . ?
C112 C111 H111 118.6 . . ?
C111 C112 C113 116.2(6) . . ?
C111 C112 C115 123.3(6) . . ?
C113 C112 C115 120.5(7) . . ?
C112 C113 H113 119.3 . . ?
C114 C113 C112 121.4(6) . . ?
C114 C113 H113 119.3 . . ?
C109 C114 H114 119.3 . . ?
C113 C114 C109 121.3(5) . . ?
C113 C114 H114 119.3 . . ?
C112 C115 H11A 108.0 . . ?
C112 C115 H11B 108.0 . . ?
H11A C115 H11B 107.2 . . ?
C116 C115 C112 117.3(6) . . ?
C116 C115 H11A 108.0 . . ?
C116 C115 H11B 108.0 . . ?
C115 C116 H11C 108.6 . . ?
C115 C116 H11D 108.6 . . ?
C115 C116 C117 114.7(7) . . ?
H11C C116 H11D 107.6 . . ?
C117 C116 H11C 108.6 . . ?
C117 C116 H11D 108.6 . . ?
C116 C117 H11E 108.2 . . ?
C116 C117 H11F 108.2 . . ?
H11E C117 H11F 107.4 . . ?
C118 C117 C116 116.2(9) . . ?
C118 C117 H11E 108.2 . . ?
C118 C117 H11F 108.2 . . ?
C117 C118 H11G 108.1 . . ?
C117 C118 H11H 108.1 . . ?
C117 C118 C119 116.8(13) . . ?
H11G C118 H11H 107.3 . . ?
C119 C118 H11G 108.1 . . ?
C119 C118 H11H 108.1 . . ?
C118 C119 H11K 111.4 . . ?
C118 C119 H11L 111.4 . . ?
C118 C119 H11I 108.4 . . ?
C118 C119 H11J 108.4 . . ?
C118 C119 C220 102(3) . . ?
H11K C119 H11L 109.3 . . ?
H11I C119 H11J 107.5 . . ?
C120 C119 C118 116(2) . . ?
C120 C119 H11I 108.4 . . ?
C120 C119 H11J 108.4 . . ?
C220 C119 H11K 111.4 . . ?
C220 C119 H11L 111.4 . . ?
C122 C121 C21 119.3(6) . . ?
C126 C121 C21 122.3(7) . . ?
C126 C121 C122 118.3(7) . . ?
C121 C122 H122 119.7 . . ?
C121 C122 C123 120.6(8) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 120.3 . . ?
C124 C123 C122 119.4(10) . . ?
C124 C123 H123 120.3 . . ?
C123 C124 C127 120.6(14) . . ?
C125 C124 C123 119.3(9) . . ?
C125 C124 C127 120.1(13) . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.7(10) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 121.7(10) . . ?
C121 C126 H126 119.1 . . ?
C125 C126 H126 119.1 . . ?
H12A C128 H12B 107.6 . . ?
C129 C128 H12A 108.7 . . ?
C129 C128 H12B 108.7 . . ?
C129 C128 C127 114.2(11) . . ?
C127 C128 H12A 108.7 . . ?
C127 C128 H12B 108.7 . . ?
C128 C129 H12C 109.0 . . ?
C128 C129 H12D 109.0 . . ?
C128 C129 C130 112.8(12) . . ?
H12C C129 H12D 107.8 . . ?
C130 C129 H12C 109.0 . . ?
C130 C129 H12D 109.0 . . ?
C134 C133 C21 124.0(5) . . ?
C134 C133 C138 116.2(6) . . ?
C138 C133 C21 119.7(6) . . ?
C133 C134 H134 119.0 . . ?
C135 C134 C133 122.1(6) . . ?
C135 C134 H134 119.0 . . ?
C134 C135 H135 119.8 . . ?
C134 C135 C136 120.4(8) . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C139 121.6(10) . . ?
C137 C136 C135 117.2(7) . . ?
C137 C136 C139 121.2(8) . . ?
C136 C137 H137 118.7 . . ?
C138 C137 C136 122.7(7) . . ?
C138 C137 H137 118.7 . . ?
C133 C138 H138 119.3 . . ?
C137 C138 C133 121.4(7) . . ?
C137 C138 H138 119.3 . . ?
C136 C139 H13A 107.9 . . ?
C136 C139 H13B 107.9 . . ?
H13A C139 H13B 107.2 . . ?
C140 C139 C136 117.6(10) . . ?
C140 C139 H13A 107.9 . . ?
C140 C139 H13B 107.9 . . ?
C139 C140 H14A 108.6 . . ?
C139 C140 H14B 108.6 . . ?
C139 C140 C141 114.9(13) . . ?
H14A C140 H14B 107.5 . . ?
C141 C140 H14A 108.6 . . ?
C141 C140 H14B 108.6 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 108.1 . . ?
C142 C141 C140 110.7(15) . . ?
C142 C141 H14C 109.5 . . ?
C142 C141 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
H14E C142 H14F 108.1 . . ?
C143 C142 C141 110.8(19) . . ?
C143 C142 H14E 109.5 . . ?
C143 C142 H14F 109.5 . . ?
C142 C143 H14G 108.6 . . ?
C142 C143 H14H 108.6 . . ?
C142 C143 C144 114.5(18) . . ?
H14G C143 H14H 107.6 . . ?
C144 C143 H14G 108.6 . . ?
C144 C143 H14H 108.6 . . ?
C76 C79 H79A 109.8 . . ?
C76 C79 H79B 109.8 . . ?
C76 C79 C80 109.6(8) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.8 . . ?
C80 C79 H79B 109.8 . . ?
C79 C80 H80A 108.6 . . ?
C79 C80 H80B 108.6 . . ?
H80A C80 H80B 107.5 . . ?
C81 C80 C79 114.8(13) . . ?
C81 C80 H80A 108.6 . . ?
C81 C80 H80B 108.6 . . ?
C80 C81 H81A 109.0 . . ?
C80 C81 H81B 109.0 . . ?
C80 C81 C82 112.9(16) . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C81 C82 H82A 110.2 . . ?
C81 C82 H82B 110.2 . . ?
H82A C82 H82B 108.5 . . ?
C83 C82 C81 107.6(16) . . ?
C83 C82 H82A 110.2 . . ?
C83 C82 H82B 110.2 . . ?
C82 C83 H83A 110.9 . . ?
C82 C83 H83B 110.9 . . ?
C82 C83 C84 104.5(16) . . ?
H83A C83 H83B 108.9 . . ?
C84 C83 H83A 110.9 . . ?
C84 C83 H83B 110.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.3 . . ?
C93 C94 C95 111.8(17) . . ?
H94A C94 H94B 107.9 . . ?
C95 C94 H94A 109.3 . . ?
C95 C94 H94B 109.3 . . ?
C96 C95 C94 104.3(19) . . ?
C96 C95 H95A 110.9 . . ?
C96 C95 H95B 110.9 . . ?
C94 C95 H95A 110.9 . . ?
C94 C95 H95B 110.9 . . ?
H95A C95 H95B 108.9 . . ?
C100 C103 H10A 108.4 . . ?
C100 C103 H10B 108.4 . . ?
C100 C103 H10C 107.9 . . ?
C100 C103 H10D 107.9 . . ?
H10A C103 H10B 107.5 . . ?
H10C C103 H10D 107.2 . . ?
C104 C103 C100 115.4(8) . . ?
C104 C103 H10A 108.4 . . ?
C104 C103 H10B 108.4 . . ?
C204 C103 C100 117.5(12) . . ?
C204 C103 H10C 107.9 . . ?
C204 C103 H10D 107.9 . . ?
H10E C105 H10F 107.4 . . ?
C106 C105 H10E 108.3 . . ?
C106 C105 H10F 108.3 . . ?
C104 C105 H10E 108.3 . . ?
C104 C105 H10F 108.3 . . ?
C104 C105 C106 115.8(15) . . ?
C105 C106 H10G 110.1 . . ?
C105 C106 H10H 110.1 . . ?
C105 C106 C107 108.2(16) . . ?
H10G C106 H10H 108.4 . . ?
C107 C106 H10G 110.1 . . ?
C107 C106 H10H 110.1 . . ?
C106 C107 H10I 111.3 . . ?
C106 C107 H10J 111.3 . . ?
H10I C107 H10J 109.2 . . ?
C108 C107 C106 102.2(17) . . ?
C108 C107 H10I 111.3 . . ?
C108 C107 H10J 111.3 . . ?
C119 C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
C119 C120 H12G 109.5 . . ?
H12E C120 H12F 109.5 . . ?
H12E C120 H12G 109.5 . . ?
H12F C120 H12G 109.5 . . ?
C124 C127 H12H 108.6 . . ?
C124 C127 H12I 108.6 . . ?
C128 C127 C124 114.9(10) . . ?
C128 C127 H12H 108.6 . . ?
C128 C127 H12I 108.6 . . ?
H12H C127 H12I 107.5 . . ?
C129 C130 H13C 109.5 . . ?
C129 C130 H13D 109.5 . . ?
H13C C130 H13D 108.1 . . ?
C131 C130 C129 110.8(12) . . ?
C131 C130 H13C 109.5 . . ?
C131 C130 H13D 109.5 . . ?
C130 C131 H13E 109.0 . . ?
C130 C131 H13F 109.0 . . ?
C130 C131 C132 113.1(13) . . ?
H13E C131 H13F 107.8 . . ?
C132 C131 H13E 109.0 . . ?
C132 C131 H13F 109.0 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C93 C94B H94C 107.8 . . ?
C93 C94B H94D 107.8 . . ?
C93 C94B C95B 118.1(18) . . ?
H94C C94B H94D 107.1 . . ?
C95B C94B H94C 107.8 . . ?
C95B C94B H94D 107.8 . . ?
C96 C95B H95C 108.3 . . ?
C96 C95B H95D 108.3 . . ?
C94B C95B C96 116(2) . . ?
C94B C95B H95C 108.3 . . ?
C94B C95B H95D 108.3 . . ?
H95C C95B H95D 107.4 . . ?
C103 C104 H10K 107.9 . . ?
C103 C104 H10L 107.9 . . ?
C105 C104 C103 117.7(13) . . ?
C105 C104 H10K 107.9 . . ?
C105 C104 H10L 107.9 . . ?
H10K C104 H10L 107.2 . . ?
C119 C220 H22A 109.5 . . ?
C119 C220 H22B 109.5 . . ?
C119 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C143 C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
C143 C144 H14K 109.5 . . ?
H14I C144 H14J 109.5 . . ?
H14I C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
C103 C204 H20A 109.7 . . ?
C103 C204 H20B 109.7 . . ?
C103 C204 C205 109.9(14) . . ?
H20A C204 H20B 108.2 . . ?
C205 C204 H20A 109.7 . . ?
C205 C204 H20B 109.7 . . ?
C204 C205 H20C 109.7 . . ?
C204 C205 H20D 109.7 . . ?
H20C C205 H20D 108.2 . . ?
C206 C205 C204 109.7(16) . . ?
C206 C205 H20C 109.7 . . ?
C206 C205 H20D 109.7 . . ?
C205 C206 H20E 110.7 . . ?
C205 C206 H20F 110.7 . . ?
C205 C206 C207 105.4(15) . . ?
H20E C206 H20F 108.8 . . ?
C207 C206 H20E 110.7 . . ?
C207 C206 H20F 110.7 . . ?
H20G C208 H20H 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
C207 C208 H20G 109.5 . . ?
C207 C208 H20H 109.5 . . ?
C207 C208 H20I 109.5 . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C206 C207 C208 101.2(16) . . ?
C206 C207 H20J 111.5 . . ?
C206 C207 H20K 111.5 . . ?
C208 C207 H20J 111.5 . . ?
C208 C207 H20K 111.5 . . ?
H20J C207 H20K 109.4 . . ?

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
S1 C22 C23 C24 0.9(6) . . . . ?
S1 C25 C26 C27 -2.0(9) . . . . ?
S2 C39 C40 C41 2.1(6) . . . . ?
S2 C42 C43 C44 2.5(9) . . . . ?
S3 C56 C57 C58 -2.0(7) . . . . ?
S3 C59 C60 C61 11.1(11) . . . . ?
O1 C28 C29 C30 5.6(13) . . . . ?
O1 C28 C29 C34 -176.6(8) . . . . ?
F2 C31 C32 F3 -0.7(12) . . . . ?
F2 C31 C32 C33 -179.5(8) . . . . ?
F3 C32 C33 C34 179.1(6) . . . . ?
O4 C45 C46 C47 -1.1(9) . . . . ?
O4 C45 C46 C51 -176.3(5) . . . . ?
F5 C48 C49 F6 0.4(11) . . . . ?
F5 C48 C49 C50 179.6(7) . . . . ?
F6 C49 C50 C51 -179.1(6) . . . . ?
O7 C62 C63 C64 6.0(11) . . . . ?
O7 C62 C63 C68 -174.1(7) . . . . ?
F8 C65 C66 F9 -1.7(11) . . . . ?
F8 C65 C66 C67 -179.4(6) . . . . ?
F9 C66 C67 C68 -178.7(7) . . . . ?
N1 C1 C4 C5 -174.6(5) . . . . ?
N1 C1 C4 C21 16.9(7) . . . . ?
N1 C1 C8 C7 173.7(4) . . . . ?
N1 C1 C8 C9 -18.3(6) . . . . ?
N1 C2 C10 C9 13.6(6) . . . . ?
N1 C2 C10 C11 -174.2(4) . . . . ?
N1 C2 C14 C13 174.0(4) . . . . ?
N1 C2 C14 C15 -13.3(7) . . . . ?
N1 C3 C16 C15 16.5(7) . . . . ?
N1 C3 C16 C17 -174.6(5) . . . . ?
N1 C3 C20 C19 176.7(5) . . . . ?
N1 C3 C20 C21 -11.9(7) . . . . ?
C1 N1 C2 C10 16.6(6) . . . . ?
C1 N1 C2 C14 -166.5(4) . . . . ?
C1 N1 C3 C16 164.5(4) . . . . ?
C1 N1 C3 C20 -15.9(7) . . . . ?
C1 C4 C5 C6 -1.8(8) . . . . ?
C1 C4 C21 C20 -40.3(6) . . . . ?
C1 C4 C21 C121 -160.4(5) . . . . ?
C1 C4 C21 C133 76.2(5) . . . . ?
C1 C8 C9 C10 44.6(5) . . . . ?
C1 C8 C9 C73 167.8(4) . . . . ?
C1 C8 C9 C85 -69.8(5) . . . . ?
C2 N1 C1 C4 167.8(4) . . . . ?
C2 N1 C1 C8 -14.6(6) . . . . ?
C2 N1 C3 C16 10.8(6) . . . . ?
C2 N1 C3 C20 -169.6(4) . . . . ?
C2 C10 C11 C12 -2.0(7) . . . . ?
C2 C14 C15 C16 36.5(6) . . . . ?
C2 C14 C15 C97 157.7(4) . . . . ?
C2 C14 C15 C109 -77.5(5) . . . . ?
C3 N1 C1 C4 13.5(6) . . . . ?
C3 N1 C1 C8 -169.0(4) . . . . ?
C3 N1 C2 C10 170.6(4) . . . . ?
C3 N1 C2 C14 -12.5(6) . . . . ?
C3 C16 C17 C18 -2.6(8) . . . . ?
C3 C20 C21 C4 37.6(6) . . . . ?
C3 C20 C21 C121 159.6(5) . . . . ?
C3 C20 C21 C133 -76.7(6) . . . . ?
C4 C1 C8 C7 -8.8(7) . . . . ?
C4 C1 C8 C9 159.3(4) . . . . ?
C4 C5 C6 C7 -3.2(8) . . . . ?
C4 C5 C6 C22 -176.3(5) . . . . ?
C4 C21 C121 C122 53.0(7) . . . . ?
C4 C21 C121 C126 -130.6(6) . . . . ?
C4 C21 C133 C134 -113.9(6) . . . . ?
C4 C21 C133 C138 62.4(7) . . . . ?
C5 C4 C21 C20 151.4(5) . . . . ?
C5 C4 C21 C121 31.3(7) . . . . ?
C5 C4 C21 C133 -92.1(6) . . . . ?
C5 C6 C7 C8 2.3(7) . . . . ?
C5 C6 C22 S1 18.9(6) . . . . ?
C5 C6 C22 C23 -162.6(5) . . . . ?
C6 C7 C8 C1 3.7(7) . . . . ?
C6 C7 C8 C9 -163.9(4) . . . . ?
C6 C22 C23 C24 -177.7(5) . . . . ?
C7 C6 C22 S1 -154.0(4) . . . . ?
C7 C6 C22 C23 24.5(8) . . . . ?
C7 C8 C9 C10 -147.6(4) . . . . ?
C7 C8 C9 C73 -24.4(6) . . . . ?
C7 C8 C9 C85 98.0(5) . . . . ?
C8 C1 C4 C5 7.8(7) . . . . ?
C8 C1 C4 C21 -160.7(5) . . . . ?
C8 C9 C10 C2 -42.3(5) . . . . ?
C8 C9 C10 C11 145.8(4) . . . . ?
C8 C9 C73 C74 109.9(5) . . . . ?
C8 C9 C73 C78 -65.0(5) . . . . ?
C8 C9 C85 C86 -22.7(6) . . . . ?
C8 C9 C85 C90 161.1(4) . . . . ?
C9 C10 C11 C12 169.8(4) . . . . ?
C9 C73 C74 C75 -176.2(5) . . . . ?
C9 C73 C78 C77 177.6(5) . . . . ?
C9 C85 C86 C87 -174.7(5) . . . . ?
C9 C85 C90 C89 175.3(5) . . . . ?
C10 C2 C14 C13 -9.1(7) . . . . ?
C10 C2 C14 C15 163.6(4) . . . . ?
C10 C9 C73 C74 -129.6(5) . . . . ?
C10 C9 C73 C78 55.5(6) . . . . ?
C10 C9 C85 C86 -137.9(5) . . . . ?
C10 C9 C85 C90 45.9(6) . . . . ?
C10 C11 C12 C13 -4.5(7) . . . . ?
C10 C11 C12 C39 -179.9(4) . . . . ?
C11 C12 C13 C14 4.2(7) . . . . ?
C11 C12 C39 S2 164.1(4) . . . . ?
C11 C12 C39 C40 -17.0(8) . . . . ?
C12 C13 C14 C2 2.5(7) . . . . ?
C12 C13 C14 C15 -170.2(4) . . . . ?
C12 C39 C40 C41 -176.9(5) . . . . ?
C13 C12 C39 S2 -11.0(6) . . . . ?
C13 C12 C39 C40 167.8(5) . . . . ?
C13 C14 C15 C16 -150.9(4) . . . . ?
C13 C14 C15 C97 -29.7(6) . . . . ?
C13 C14 C15 C109 95.1(5) . . . . ?
C14 C2 C10 C9 -163.2(4) . . . . ?
C14 C2 C10 C11 8.9(7) . . . . ?
C14 C15 C16 C3 -37.9(6) . . . . ?
C14 C15 C16 C17 153.5(5) . . . . ?
C14 C15 C97 C98 -64.8(6) . . . . ?
C14 C15 C97 C102 115.7(6) . . . . ?
C14 C15 C109 C110 -8.4(6) . . . . ?
C14 C15 C109 C114 168.1(4) . . . . ?
C15 C16 C17 C18 166.1(5) . . . . ?
C15 C97 C98 C99 178.3(5) . . . . ?
C15 C97 C102 C101 -178.7(7) . . . . ?
C15 C109 C110 C111 176.0(5) . . . . ?
C15 C109 C114 C113 -176.1(5) . . . . ?
C16 C3 C20 C19 -3.7(8) . . . . ?
C16 C3 C20 C21 167.7(4) . . . . ?
C16 C15 C97 C98 54.9(6) . . . . ?
C16 C15 C97 C102 -124.6(6) . . . . ?
C16 C15 C109 C110 -124.6(5) . . . . ?
C16 C15 C109 C114 52.0(5) . . . . ?
C16 C17 C18 C19 -2.8(8) . . . . ?
C16 C17 C18 C56 -178.2(5) . . . . ?
C17 C18 C19 C20 5.0(8) . . . . ?
C17 C18 C56 S3 153.0(4) . . . . ?
C17 C18 C56 C57 -22.3(8) . . . . ?
C18 C19 C20 C3 -1.8(8) . . . . ?
C18 C19 C20 C21 -173.1(5) . . . . ?
C18 C56 C57 C58 173.7(5) . . . . ?
C19 C18 C56 S3 -22.2(7) . . . . ?
C19 C18 C56 C57 162.5(6) . . . . ?
C19 C20 C21 C4 -150.9(5) . . . . ?
C19 C20 C21 C121 -28.9(7) . . . . ?
C19 C20 C21 C133 94.8(6) . . . . ?
C20 C3 C16 C15 -163.1(5) . . . . ?
C20 C3 C16 C17 5.8(7) . . . . ?
C20 C21 C121 C122 -66.0(7) . . . . ?
C20 C21 C121 C126 110.4(7) . . . . ?
C20 C21 C133 C134 1.4(7) . . . . ?
C20 C21 C133 C138 177.6(6) . . . . ?
C21 C4 C5 C6 166.6(5) . . . . ?
C21 C121 C122 C123 178.7(6) . . . . ?
C21 C121 C126 C125 -177.9(8) . . . . ?
C21 C133 C134 C135 176.5(6) . . . . ?
C21 C133 C138 C137 -179.2(7) . . . . ?
C22 S1 C25 C24 0.7(4) . . . . ?
C22 S1 C25 C26 -174.6(5) . . . . ?
C22 C6 C7 C8 175.4(5) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 S1 -0.3(6) . . . . ?
C23 C24 C25 C26 175.3(5) . . . . ?
C24 C25 C26 C27 -176.8(6) . . . . ?
C25 S1 C22 C6 177.8(4) . . . . ?
C25 S1 C22 C23 -0.9(4) . . . . ?
C25 C26 C27 C28 -5.7(10) . . . . ?
C25 C26 C27 C35 177.0(5) . . . . ?
C26 C27 C28 O1 0.2(12) . . . . ?
C26 C27 C28 C29 -179.4(6) . . . . ?
C26 C27 C35 C34 177.7(6) . . . . ?
C26 C27 C35 C36 -5.4(10) . . . . ?
C27 C28 C29 C30 -174.8(8) . . . . ?
C27 C28 C29 C34 2.9(8) . . . . ?
C27 C35 C36 C37 -5.5(10) . . . . ?
C27 C35 C36 C38 174.6(6) . . . . ?
C28 C27 C35 C34 0.0(7) . . . . ?
C28 C27 C35 C36 176.9(6) . . . . ?
C28 C29 C30 C31 180.0(7) . . . . ?
C28 C29 C34 C33 179.6(6) . . . . ?
C28 C29 C34 C35 -3.0(8) . . . . ?
C29 C30 C31 F2 179.6(8) . . . . ?
C29 C30 C31 C32 -2.2(13) . . . . ?
C29 C34 C35 C27 1.9(7) . . . . ?
C29 C34 C35 C36 -175.2(6) . . . . ?
C30 C29 C34 C33 -2.6(11) . . . . ?
C30 C29 C34 C35 174.8(7) . . . . ?
C30 C31 C32 F3 -179.0(7) . . . . ?
C30 C31 C32 C33 2.3(13) . . . . ?
C31 C32 C33 C34 -2.3(11) . . . . ?
C32 C33 C34 C29 2.4(9) . . . . ?
C32 C33 C34 C35 -174.3(7) . . . . ?
C33 C34 C35 C27 178.8(6) . . . . ?
C33 C34 C35 C36 1.7(11) . . . . ?
C34 C29 C30 C31 2.5(12) . . . . ?
C34 C35 C36 C37 170.9(7) . . . . ?
C34 C35 C36 C38 -8.9(10) . . . . ?
C35 C27 C28 O1 177.9(8) . . . . ?
C35 C27 C28 C29 -1.7(7) . . . . ?
C39 S2 C42 C41 0.0(4) . . . . ?
C39 S2 C42 C43 -177.5(5) . . . . ?
C39 C12 C13 C14 179.5(5) . . . . ?
C39 C40 C41 C42 -2.2(8) . . . . ?
C40 C41 C42 S2 1.2(7) . . . . ?
C40 C41 C42 C43 178.9(5) . . . . ?
C41 C42 C43 C44 -174.8(6) . . . . ?
C42 S2 C39 C12 177.9(4) . . . . ?
C42 S2 C39 C40 -1.1(4) . . . . ?
C42 C43 C44 C45 0.3(10) . . . . ?
C42 C43 C44 C52 177.6(6) . . . . ?
C43 C44 C45 O4 -4.4(9) . . . . ?
C43 C44 C45 C46 176.6(5) . . . . ?
C43 C44 C52 C51 -178.4(5) . . . . ?
C43 C44 C52 C53 -0.9(10) . . . . ?
C44 C45 C46 C47 177.9(6) . . . . ?
C44 C45 C46 C51 2.7(6) . . . . ?
C44 C52 C53 C54 -175.6(7) . . . . ?
C44 C52 C53 C55 1.2(14) . . . . ?
C45 C44 C52 C51 -0.6(6) . . . . ?
C45 C44 C52 C53 176.9(7) . . . . ?
C45 C46 C47 C48 -175.5(6) . . . . ?
C45 C46 C51 C50 175.4(5) . . . . ?
C45 C46 C51 C52 -3.1(6) . . . . ?
C46 C47 C48 F5 180.0(6) . . . . ?
C46 C47 C48 C49 2.4(10) . . . . ?
C46 C51 C52 C44 2.4(6) . . . . ?
C46 C51 C52 C53 -175.3(6) . . . . ?
C47 C46 C51 C50 0.1(9) . . . . ?
C47 C46 C51 C52 -178.4(6) . . . . ?
C47 C48 C49 F6 177.9(6) . . . . ?
C47 C48 C49 C50 -2.9(12) . . . . ?
C48 C49 C50 C51 1.7(10) . . . . ?
C49 C50 C51 C46 -0.4(8) . . . . ?
C49 C50 C51 C52 177.8(6) . . . . ?
C50 C51 C52 C44 -175.9(6) . . . . ?
C50 C51 C52 C53 6.5(11) . . . . ?
C51 C46 C47 C48 -1.1(9) . . . . ?
C51 C52 C53 C54 1.6(11) . . . . ?
C51 C52 C53 C55 178.4(9) . . . . ?
C52 C44 C45 O4 177.8(6) . . . . ?
C52 C44 C45 C46 -1.2(6) . . . . ?
C56 S3 C59 C58 -1.7(5) . . . . ?
C56 S3 C59 C60 171.0(6) . . . . ?
C56 C18 C19 C20 -179.7(5) . . . . ?
C56 C57 C58 C59 0.7(8) . . . . ?
C57 C58 C59 S3 0.9(7) . . . . ?
C57 C58 C59 C60 -172.5(6) . . . . ?
C58 C59 C60 C61 -176.9(7) . . . . ?
C59 S3 C56 C18 -173.8(5) . . . . ?
C59 S3 C56 C57 2.1(5) . . . . ?
C59 C60 C61 C62 10.0(11) . . . . ?
C59 C60 C61 C69 -176.1(6) . . . . ?
C60 C61 C62 O7 -11.9(11) . . . . ?
C60 C61 C62 C63 170.0(6) . . . . ?
C60 C61 C69 C68 -170.8(6) . . . . ?
C60 C61 C69 C70 9.0(10) . . . . ?
C61 C62 C63 C64 -175.9(6) . . . . ?
C61 C62 C63 C68 4.0(7) . . . . ?
C61 C69 C70 C71 179.6(6) . . . . ?
C61 C69 C70 C72 1.4(10) . . . . ?
C62 C61 C69 C68 4.2(6) . . . . ?
C62 C61 C69 C70 -176.0(6) . . . . ?
C62 C63 C64 C65 -178.1(6) . . . . ?
C62 C63 C68 C67 177.6(6) . . . . ?
C62 C63 C68 C69 -1.3(7) . . . . ?
C63 C64 C65 F8 179.0(6) . . . . ?
C63 C64 C65 C66 -1.0(11) . . . . ?
C63 C68 C69 C61 -1.8(7) . . . . ?
C63 C68 C69 C70 178.3(6) . . . . ?
C64 C63 C68 C67 -2.5(10) . . . . ?
C64 C63 C68 C69 178.6(6) . . . . ?
C64 C65 C66 F9 178.4(7) . . . . ?
C64 C65 C66 C67 0.7(12) . . . . ?
C65 C66 C67 C68 -1.1(11) . . . . ?
C66 C67 C68 C63 2.0(10) . . . . ?
C66 C67 C68 C69 -179.4(7) . . . . ?
C67 C68 C69 C61 179.5(7) . . . . ?
C67 C68 C69 C70 -0.4(11) . . . . ?
C68 C63 C64 C65 2.0(10) . . . . ?
C68 C69 C70 C71 -0.6(10) . . . . ?
C68 C69 C70 C72 -178.8(6) . . . . ?
C69 C61 C62 O7 173.2(7) . . . . ?
C69 C61 C62 C63 -4.9(7) . . . . ?
C73 C9 C10 C2 -165.5(4) . . . . ?
C73 C9 C10 C11 22.6(6) . . . . ?
C73 C9 C85 C86 100.5(5) . . . . ?
C73 C9 C85 C90 -75.7(5) . . . . ?
C73 C74 C75 C76 0.3(10) . . . . ?
C74 C73 C78 C77 2.6(8) . . . . ?
C74 C75 C76 C77 -0.6(11) . . . . ?
C74 C75 C76 C79 -176.4(8) . . . . ?
C75 C76 C77 C78 1.9(10) . . . . ?
C75 C76 C79 C80 73.9(11) . . . . ?
C76 C77 C78 C73 -3.0(9) . . . . ?
C76 C79 C80 C81 -176.1(15) . . . . ?
C77 C76 C79 C80 -101.8(10) . . . . ?
C78 C73 C74 C75 -1.3(8) . . . . ?
C85 C9 C10 C2 74.0(5) . . . . ?
C85 C9 C10 C11 -97.9(5) . . . . ?
C85 C9 C73 C74 -11.6(6) . . . . ?
C85 C9 C73 C78 173.5(4) . . . . ?
C85 C86 C87 C88 -0.4(9) . . . . ?
C86 C85 C90 C89 -1.0(7) . . . . ?
C86 C87 C88 C89 -1.5(9) . . . . ?
C86 C87 C88 C91 -179.6(6) . . . . ?
C87 C88 C89 C90 2.2(8) . . . . ?
C87 C88 C91 C92 99.4(8) . . . . ?
C88 C89 C90 C85 -0.9(8) . . . . ?
C88 C91 C92 C93 -164.3(11) . . . . ?
C89 C88 C91 C92 -78.6(9) . . . . ?
C90 C85 C86 C87 1.7(8) . . . . ?
C91 C88 C89 C90 -179.7(6) . . . . ?
C91 C92 C93 C94 -89.2(19) . . . . ?
C91 C92 C93 C94B -152.3(15) . . . . ?
C92 C93 C94 C95 176.2(15) . . . . ?
C92 C93 C94B C95B 175(2) . . . . ?
C93 C94 C95 C96 165.1(19) . . . . ?
C93 C94B C95B C96 -80(2) . . . . ?
C97 C15 C16 C3 -158.4(4) . . . . ?
C97 C15 C16 C17 32.9(6) . . . . ?
C97 C15 C109 C110 114.2(5) . . . . ?
C97 C15 C109 C114 -69.2(6) . . . . ?
C97 C98 C99 C100 1.0(9) . . . . ?
C98 C97 C102 C101 1.8(10) . . . . ?
C98 C99 C100 C101 0.5(11) . . . . ?
C98 C99 C100 C103 176.7(8) . . . . ?
C99 C100 C101 C102 -0.8(13) . . . . ?
C99 C100 C103 C104 165.6(12) . . . . ?
C99 C100 C103 C204 91.7(13) . . . . ?
C100 C101 C102 C97 -0.4(13) . . . . ?
C100 C103 C104 C105 -170.2(16) . . . . ?
C100 C103 C204 C205 62.1(17) . . . . ?
C101 C100 C103 C104 -18.4(17) . . . . ?
C101 C100 C103 C204 -92.4(14) . . . . ?
C102 C97 C98 C99 -2.2(9) . . . . ?
C109 C15 C16 C3 78.7(5) . . . . ?
C109 C15 C16 C17 -89.9(5) . . . . ?
C109 C15 C97 C98 172.9(5) . . . . ?
C109 C15 C97 C102 -6.6(8) . . . . ?
C109 C110 C111 C112 -0.5(9) . . . . ?
C110 C109 C114 C113 0.6(7) . . . . ?
C110 C111 C112 C113 1.6(9) . . . . ?
C110 C111 C112 C115 -176.9(7) . . . . ?
C111 C112 C113 C114 -1.7(9) . . . . ?
C111 C112 C115 C116 -121.1(8) . . . . ?
C112 C113 C114 C109 0.6(8) . . . . ?
C112 C115 C116 C117 -176.1(9) . . . . ?
C113 C112 C115 C116 60.3(11) . . . . ?
C114 C109 C110 C111 -0.6(7) . . . . ?
C115 C112 C113 C114 177.0(6) . . . . ?
C115 C116 C117 C118 -178.3(12) . . . . ?
C116 C117 C118 C119 -178.1(17) . . . . ?
C117 C118 C119 C120 178(3) . . . . ?
C117 C118 C119 C220 -144(3) . . . . ?
C121 C21 C133 C134 123.0(6) . . . . ?
C121 C21 C133 C138 -60.8(7) . . . . ?
C121 C122 C123 C124 -1.3(12) . . . . ?
C122 C121 C126 C125 -1.5(12) . . . . ?
C122 C123 C124 C125 -0.1(15) . . . . ?
C122 C123 C124 C127 -178.7(9) . . . . ?
C123 C124 C125 C126 0.8(17) . . . . ?
C123 C124 C127 C128 124.5(14) . . . . ?
C124 C125 C126 C121 0.1(16) . . . . ?
C125 C124 C127 C128 -54.1(17) . . . . ?
C126 C121 C122 C123 2.1(10) . . . . ?
C128 C129 C130 C131 -68.6(16) . . . . ?
C129 C128 C127 C124 178.2(13) . . . . ?
C129 C130 C131 C132 -55.7(15) . . . . ?
C133 C21 C121 C122 172.5(5) . . . . ?
C133 C21 C121 C126 -11.1(8) . . . . ?
C133 C134 C135 C136 1.4(11) . . . . ?
C134 C133 C138 C137 -2.7(10) . . . . ?
C134 C135 C136 C137 -0.6(12) . . . . ?
C134 C135 C136 C139 -179.8(8) . . . . ?
C135 C136 C137 C138 -2.0(13) . . . . ?
C135 C136 C139 C140 -41.6(17) . . . . ?
C136 C137 C138 C133 3.7(13) . . . . ?
C136 C139 C140 C141 -168.7(14) . . . . ?
C137 C136 C139 C140 139.1(14) . . . . ?
C138 C133 C134 C135 0.2(10) . . . . ?
C139 C136 C137 C138 177.3(8) . . . . ?
C139 C140 C141 C142 -157.5(18) . . . . ?
C140 C141 C142 C143 -59(2) . . . . ?
C141 C142 C143 C144 -52(2) . . . . ?
C79 C76 C77 C78 177.6(8) . . . . ?
C79 C80 C81 C82 169.6(15) . . . . ?
C80 C81 C82 C83 76(3) . . . . ?
C81 C82 C83 C84 167(2) . . . . ?
C103 C100 C101 C102 -176.8(10) . . . . ?
C103 C204 C205 C206 73(2) . . . . ?
C105 C106 C107 C108 -166(3) . . . . ?
C106 C105 C104 C103 -174(2) . . . . ?
C127 C124 C125 C126 179.4(10) . . . . ?
C127 C128 C129 C130 -177.8(13) . . . . ?
C104 C105 C106 C107 -161(3) . . . . ?
C204 C205 C206 C207 84(3) . . . . ?
C205 C206 C207 C208 164(4) . . . . ?

_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 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_mg130
_database_code_depnum_ccdc_archive 'CCDC 2226763'
loop_
_audit_author_name
_audit_author_address
'jacques pecaut'
;IRIG
France
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        azatriangulene(PhenylC6)
_chemical_name_common            s4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H111 N'
_chemical_formula_weight         1242.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5377(15)
_cell_length_b                   21.122(2)
_cell_length_c                   17.1592(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.215(7)
_cell_angle_gamma                90
_cell_volume                     7415.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2975
_cell_measurement_theta_min      3.4870
_cell_measurement_theta_max      22.5070

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.1910
_exptl_crystal_size_mid          0.6484
_exptl_crystal_size_min          0.2193
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 0 0.0777 1.0021 0.0029 -0.0024 -0.0343 0.0049 0.0012
0 -1 0 0.3077 0.0018 -0.9999 0.0004 -0.0037 -0.0308 0.0130
0 1 0 0.3407 -0.0018 0.9999 -0.0004 0.0037 0.0308 -0.0130
1 -1 -2 0.4507 0.9945 -1.0093 -2.0038 -0.0041 0.0016 0.0895
-1 -1 1 0.2680 -0.9956 -0.9966 1.0037 0.0136 -0.0494 -0.0259
1 1 -1 0.3130 0.9956 0.9966 -1.0037 -0.0136 0.0494 0.0259
-1 0 0 0.1417 -1.0021 -0.0029 0.0024 0.0343 -0.0049 -0.0012
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_reflns_number            34459
_diffrn_reflns_av_unetI/netI     0.1210
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.119
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15123
_reflns_number_gt                7445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171.37.31, Agilent Technologies UK Ltd, Oxford, UK
;
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176    0.0000 -150.0000 146

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00  -51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364 -178.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   77.0000   60.0000 64

;
_computing_cell_refinement       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 37.31, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction        
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 37.31, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_structure_solution    
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_computing_structure_refinement  
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_molecular_graphics    
;
Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+1.7876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15123
_refine_ls_number_parameters     938
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2360
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.15096(11) 0.61745(13) 0.88071(13) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.15071(14) 0.62723(16) 0.79831(16) 0.0259(7) Uani 1 1 d . . . . .
C2 C 0.20337(14) 0.65646(16) 0.78232(16) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.19952(16) 0.66943(17) 0.70127(17) 0.0295(8) Uani 1 1 d . . . . .
H3 H 0.2373(15) 0.6889(16) 0.6913(17) 0.035 Uiso 1 1 d . U . . .
C4 C 0.14590(16) 0.65280(17) 0.63714(18) 0.0335(8) Uani 1 1 d . . . . .
H4 H 0.1433(15) 0.6625(16) 0.5817(19) 0.040 Uiso 1 1 d . U . . .
C5 C 0.09621(16) 0.61962(17) 0.65289(18) 0.0310(8) Uani 1 1 d . . . . .
H5 H 0.0587(15) 0.6056(16) 0.6103(19) 0.037 Uiso 1 1 d . U . . .
C6 C 0.09783(14) 0.60519(15) 0.73271(16) 0.0264(7) Uani 1 1 d . . . . .
C7 C 0.05007(14) 0.55901(16) 0.75028(16) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.03754(14) 0.58077(16) 0.82889(17) 0.0280(7) Uani 1 1 d . . . . .
C9 C -0.02174(16) 0.57009(18) 0.84213(19) 0.0363(9) Uani 1 1 d . . . . .
H9 H -0.0586 0.5582 0.7974 0.044 Uiso 1 1 calc R U . . .
C10 C -0.02823(16) 0.57643(18) 0.91889(19) 0.0377(9) Uani 1 1 d . . . . .
H10 H -0.0698 0.5716 0.9266 0.045 Uiso 1 1 calc R U . . .
C11 C 0.02621(15) 0.58980(17) 0.98456(18) 0.0332(8) Uani 1 1 d . . . . .
H11 H 0.0225 0.5909 1.0383 0.040 Uiso 1 1 calc R U . . .
C12 C 0.08636(15) 0.60168(15) 0.97385(17) 0.0271(7) Uani 1 1 d . . . . .
C13 C 0.09126(14) 0.60105(16) 0.89407(17) 0.0270(7) Uani 1 1 d . . . . .
C14 C 0.14854(15) 0.60688(16) 1.04553(16) 0.0274(7) Uani 1 1 d . . . . .
C15 C 0.19101(14) 0.65625(16) 1.02241(16) 0.0266(7) Uani 1 1 d . . . . .
C16 C 0.23122(15) 0.69695(16) 1.07943(17) 0.0309(8) Uani 1 1 d . . . . .
H16 H 0.2255 0.7011 1.1319 0.037 Uiso 1 1 calc R U . . .
C17 C 0.27921(16) 0.73156(18) 1.06172(18) 0.0377(9) Uani 1 1 d . . . . .
H17 H 0.3051 0.7607 1.1006 0.045 Uiso 1 1 calc R U . . .
C18 C 0.28922(15) 0.72335(17) 0.98675(17) 0.0326(8) Uani 1 1 d . . . . .
H18 H 0.3239 0.7453 0.9753 0.039 Uiso 1 1 calc R U . . .
C19 C 0.24947(14) 0.68352(16) 0.92788(17) 0.0269(7) Uani 1 1 d . . . . .
C20 C 0.19689(14) 0.65364(15) 0.94305(16) 0.0258(7) Uani 1 1 d . . . . .
C21 C 0.26717(14) 0.66526(17) 0.85170(16) 0.0281(8) Uani 1 1 d . . . . .
C22 C -0.01171(15) 0.55587(17) 0.67548(17) 0.0300(8) Uani 1 1 d . . . . .
C23 C -0.05371(16) 0.60723(18) 0.65638(18) 0.0372(9) Uani 1 1 d . . . . .
H23 H -0.0469 0.6418 0.6935 0.045 Uiso 1 1 calc R U . . .
C24 C -0.10560(16) 0.60900(19) 0.58385(19) 0.0383(9) Uani 1 1 d . . . . .
H24 H -0.1344 0.6443 0.5731 0.046 Uiso 1 1 calc R U . . .
C25 C -0.11627(16) 0.5607(2) 0.52728(19) 0.0395(9) Uani 1 1 d . . . . .
C26 C -0.07456(17) 0.5094(2) 0.5461(2) 0.0462(10) Uani 1 1 d . . . . .
H26 H -0.0811 0.4751 0.5086 0.055 Uiso 1 1 calc R U . . .
C27 C -0.02273(16) 0.50709(18) 0.61988(18) 0.0383(9) Uani 1 1 d . . . . .
H27 H 0.0052 0.4712 0.6316 0.046 Uiso 1 1 calc R U . . .
C28 C -0.17038(18) 0.5654(2) 0.4460(2) 0.0518(11) Uani 1 1 d . . . . .
H28A H -0.1997 0.6008 0.4490 0.062 Uiso 1 1 calc R U . . .
H28B H -0.1507 0.5758 0.4026 0.062 Uiso 1 1 calc R U . . .
C29 C -0.21082(18) 0.5060(2) 0.4214(2) 0.0517(11) Uani 1 1 d . . . . .
H29A H -0.2440 0.5131 0.3672 0.062 Uiso 1 1 calc R U . . .
H29B H -0.1820 0.4712 0.4151 0.062 Uiso 1 1 calc R U . . .
C30 C -0.2451(2) 0.4857(2) 0.4813(2) 0.0590(11) Uani 1 1 d . . . . .
H30A H -0.2715 0.5216 0.4907 0.071 Uiso 1 1 calc R U . . .
H30B H -0.2119 0.4755 0.5344 0.071 Uiso 1 1 calc R U . . .
C31 C -0.2894(2) 0.4287(3) 0.4529(3) 0.0806(15) Uani 1 1 d . . . . .
H31A H -0.3232 0.4396 0.4007 0.097 Uiso 1 1 calc R U . . .
H31B H -0.2631 0.3935 0.4415 0.097 Uiso 1 1 calc R U . . .
C32 C -0.3222(3) 0.4061(4) 0.5115(4) 0.114(2) Uani 1 1 d . . . . .
H32A H -0.2886 0.3959 0.5643 0.136 Uiso 1 1 calc R U . . .
H32B H -0.3461 0.3665 0.4900 0.136 Uiso 1 1 calc R U . . .
C33 C -0.3695(3) 0.4533(4) 0.5271(4) 0.135(3) Uani 1 1 d . . . . .
H33A H -0.4018 0.4652 0.4749 0.202 Uiso 1 1 calc R U . . .
H33B H -0.3456 0.4911 0.5535 0.202 Uiso 1 1 calc R U . . .
H33C H -0.3919 0.4343 0.5631 0.202 Uiso 1 1 calc R U . . .
C34 C 0.08230(15) 0.49256(16) 0.77028(17) 0.0297(8) Uani 1 1 d . . . . .
C35 C 0.05100(16) 0.44524(18) 0.80021(19) 0.0365(8) Uani 1 1 d . . . . .
H35 H 0.0099 0.4540 0.8074 0.044 Uiso 1 1 calc R U . . .
C36 C 0.07806(17) 0.38621(19) 0.81957(19) 0.0418(9) Uani 1 1 d . . . . .
H36 H 0.0557 0.3550 0.8404 0.050 Uiso 1 1 calc R U . . .
C37 C 0.13741(18) 0.37158(18) 0.80911(19) 0.0407(9) Uani 1 1 d . . . . .
C38 C 0.16857(18) 0.41839(19) 0.7798(2) 0.0442(9) Uani 1 1 d . . . . .
H38 H 0.2097 0.4095 0.7726 0.053 Uiso 1 1 calc R U . . .
C39 C 0.14147(17) 0.47824(18) 0.76051(19) 0.0383(9) Uani 1 1 d . . . . .
H39 H 0.1642 0.5096 0.7403 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1654(2) 0.3057(2) 0.8303(2) 0.0534(11) Uani 1 1 d . . . . .
H40A H 0.1606 0.2937 0.8838 0.064 Uiso 1 1 calc R U . . .
H40B H 0.1384 0.2761 0.7888 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2337(2) 0.2961(2) 0.8351(3) 0.0795(15) Uani 1 1 d . . . . .
H41A H 0.2605 0.3292 0.8710 0.095 Uiso 1 1 calc R U . . .
H41B H 0.2377 0.3021 0.7796 0.095 Uiso 1 1 calc R U . . .
C42 C 0.2620(2) 0.2314(2) 0.8674(3) 0.0837(16) Uani 1 1 d . . . . .
H42A H 0.3088 0.2308 0.8713 0.100 Uiso 1 1 calc R U . . .
H42B H 0.2593 0.2260 0.9236 0.100 Uiso 1 1 calc R U . . .
C43 C 0.22890(19) 0.17642(19) 0.8164(2) 0.0489(10) Uani 1 1 d . . . . .
H43A H 0.2281 0.1835 0.7590 0.059 Uiso 1 1 calc R U . . .
H43B H 0.1831 0.1745 0.8167 0.059 Uiso 1 1 calc R U . . .
C44 C 0.2615(2) 0.1128(2) 0.8454(2) 0.0577(11) Uani 1 1 d . . . . .
H44A H 0.3069 0.1140 0.8433 0.069 Uiso 1 1 calc R U . . .
H44B H 0.2636 0.1061 0.9033 0.069 Uiso 1 1 calc R U . . .
C45 C 0.2265(2) 0.0583(2) 0.7951(3) 0.0684(13) Uani 1 1 d . . . . .
H45A H 0.2209 0.0663 0.7371 0.103 Uiso 1 1 calc R U . . .
H45B H 0.1835 0.0533 0.8028 0.103 Uiso 1 1 calc R U . . .
H45C H 0.2520 0.0195 0.8126 0.103 Uiso 1 1 calc R U . . .
C46 C 0.13380(15) 0.62386(17) 1.12566(17) 0.0294(8) Uani 1 1 d . . . . .
C47 C 0.10894(15) 0.68256(17) 1.13424(18) 0.0336(8) Uani 1 1 d . . . . .
H47 H 0.0991 0.7114 1.0895 0.040 Uiso 1 1 calc R U . . .
C48 C 0.09787(16) 0.70085(18) 1.20635(18) 0.0374(9) Uani 1 1 d . . . . .
H48 H 0.0810 0.7418 1.2104 0.045 Uiso 1 1 calc R U . . .
C49 C 0.11129(16) 0.6595(2) 1.27294(18) 0.0388(9) Uani 1 1 d . . . . .
C50 C 0.13358(17) 0.5999(2) 1.26301(19) 0.0417(9) Uani 1 1 d . . . . .
H50 H 0.1414 0.5703 1.3067 0.050 Uiso 1 1 calc R U . . .
C51 C 0.14499(16) 0.58171(18) 1.19050(18) 0.0365(8) Uani 1 1 d . . . . .
H51 H 0.1605 0.5403 1.1855 0.044 Uiso 1 1 calc R U . . .
C52 C 0.10175(19) 0.6803(2) 1.3528(2) 0.0532(11) Uani 1 1 d . . . . .
H52A H 0.1125 0.6443 1.3918 0.064 Uiso 1 1 calc R U . . .
H52B H 0.1329 0.7149 1.3766 0.064 Uiso 1 1 calc R U . . .
C53 C 0.0350(2) 0.7024(3) 1.3449(2) 0.0673(13) Uani 1 1 d . . . . .
H53A H 0.0040 0.6685 1.3179 0.081 Uiso 1 1 calc R U . . .
H53B H 0.0255 0.7395 1.3078 0.081 Uiso 1 1 calc R U . . .
C54 C 0.0215(2) 0.7205(3) 1.4225(2) 0.0680(14) Uani 1 1 d . . . . .
H54A H 0.0487 0.7573 1.4482 0.082 Uiso 0.760(13) 1 calc R U P A 1
H54B H 0.0320 0.6848 1.4618 0.082 Uiso 0.760(13) 1 calc R U P A 1
H54C H 0.0268 0.6804 1.4537 0.082 Uiso 0.240(13) 1 calc R U P A 2
H54D H 0.0596 0.7469 1.4521 0.082 Uiso 0.240(13) 1 calc R U P A 2
C55 C -0.0532(5) 0.7380(5) 1.4000(5) 0.063(2) Uani 0.760(13) 1 d . . P A 1
H55A H -0.0623 0.7750 1.3628 0.076 Uiso 0.760(13) 1 calc R U P A 1
H55B H -0.0795 0.7021 1.3700 0.076 Uiso 0.760(13) 1 calc R U P A 1
C56 C -0.0742(3) 0.7530(3) 1.4737(4) 0.069(3) Uani 0.760(13) 1 d . . P A 1
H56A H -0.0521 0.7917 1.5013 0.083 Uiso 0.760(13) 1 calc R U P A 1
H56B H -0.0634 0.7175 1.5134 0.083 Uiso 0.760(13) 1 calc R U P A 1
C57B C -0.1470(3) 0.7629(4) 1.4419(4) 0.129(3) Uani 1 1 d . . . . .
H57A H -0.1615 0.7628 1.3818 0.193 Uiso 0.760(13) 1 calc R U P A 1
H57B H -0.1580 0.8036 1.4616 0.193 Uiso 0.760(13) 1 calc R U P A 1
H57C H -0.1690 0.7287 1.4616 0.193 Uiso 0.760(13) 1 calc R U P A 1
H57D H -0.1796 0.7775 1.3913 0.193 Uiso 0.240(13) 1 calc R U P A 2
H57E H -0.1253 0.7995 1.4740 0.193 Uiso 0.240(13) 1 calc R U P A 2
H57F H -0.1686 0.7380 1.4742 0.193 Uiso 0.240(13) 1 calc R U P A 2
C58 C 0.18746(15) 0.54427(16) 1.05466(17) 0.0282(7) Uani 1 1 d . . . . .
C59 C 0.25153(16) 0.54201(18) 1.10700(19) 0.0377(9) Uani 1 1 d . . . . .
H59 H 0.2698 0.5784 1.1382 0.045 Uiso 1 1 calc R U . . .
C60 C 0.28889(18) 0.48834(19) 1.1145(2) 0.0469(10) Uani 1 1 d . . . . .
H60 H 0.3323 0.4883 1.1511 0.056 Uiso 1 1 calc R U . . .
C61 C 0.26447(19) 0.4344(2) 1.0698(2) 0.0478(10) Uani 1 1 d . . . . .
C62 C 0.20136(19) 0.43601(18) 1.0184(2) 0.0452(10) Uani 1 1 d . . . . .
H62 H 0.1834 0.3995 0.9872 0.054 Uiso 1 1 calc R U . . .
C63 C 0.16314(17) 0.48995(17) 1.01100(18) 0.0341(8) Uani 1 1 d . . . . .
H63 H 0.1194 0.4895 0.9752 0.041 Uiso 1 1 calc R U . . .
C64 C 0.3066(2) 0.3758(2) 1.0765(3) 0.0715(13) Uani 1 1 d . . . . .
H64A H 0.3441 0.3860 1.0570 0.086 Uiso 0.542(15) 1 calc R U P B 1
H64B H 0.2806 0.3423 1.0404 0.086 Uiso 0.542(15) 1 calc R U P B 1
H64C H 0.2898 0.3526 1.0239 0.086 Uiso 0.458(15) 1 calc R U P B 2
H64D H 0.3512 0.3904 1.0805 0.086 Uiso 0.458(15) 1 calc R U P B 2
C65 C 0.3339(6) 0.3491(7) 1.1705(7) 0.052(3) Uani 0.542(15) 1 d . . P B 1
H65A H 0.3582 0.3837 1.2062 0.063 Uiso 0.542(15) 1 calc R U P B 1
H65B H 0.2958 0.3386 1.1888 0.063 Uiso 0.542(15) 1 calc R U P B 1
C65B C 0.3123(9) 0.3361(8) 1.1336(10) 0.063(4) Uani 0.458(15) 1 d . . P B 2
H65C H 0.2680 0.3236 1.1338 0.076 Uiso 0.458(15) 1 calc R U P B 2
H65D H 0.3344 0.3570 1.1867 0.076 Uiso 0.458(15) 1 calc R U P B 2
C66 C 0.3781(4) 0.2913(5) 1.1837(6) 0.057(3) Uani 0.542(15) 1 d . . P B 1
H66A H 0.4163 0.3019 1.1657 0.069 Uiso 0.542(15) 1 calc R U P B 1
H66B H 0.3946 0.2822 1.2432 0.069 Uiso 0.542(15) 1 calc R U P B 1
C66B C 0.3505(8) 0.2761(8) 1.1271(11) 0.081(5) Uani 0.458(15) 1 d . . P B 2
H66C H 0.3250 0.2517 1.0784 0.097 Uiso 0.458(15) 1 calc R U P B 2
H66D H 0.3922 0.2887 1.1186 0.097 Uiso 0.458(15) 1 calc R U P B 2
C67 C 0.3476(4) 0.2329(6) 1.1405(7) 0.059(3) Uani 0.542(15) 1 d . . P B 1
H67A H 0.3451 0.2343 1.0820 0.071 Uiso 0.542(15) 1 calc R U P B 1
H67B H 0.3030 0.2271 1.1444 0.071 Uiso 0.542(15) 1 calc R U P B 1
C67B C 0.3655(8) 0.2335(8) 1.2022(11) 0.102(6) Uani 0.458(15) 1 d . . P B 2
H67C H 0.3260 0.2213 1.2165 0.122 Uiso 0.458(15) 1 calc R U P B 2
H67D H 0.3991 0.2513 1.2507 0.122 Uiso 0.458(15) 1 calc R U P B 2
C68 C 0.3969(12) 0.1753(13) 1.1893(12) 0.086(5) Uani 0.542(15) 1 d . U P B 1
H68A H 0.3908 0.1646 1.2426 0.103 Uiso 0.542(15) 1 calc R U P B 1
H68B H 0.4434 0.1845 1.1968 0.103 Uiso 0.542(15) 1 calc R U P B 1
C69 C 0.3642(10) 0.1166(9) 1.1132(11) 0.083(4) Uani 0.542(15) 1 d . U P B 1
H69A H 0.3213 0.1031 1.1156 0.125 Uiso 0.542(15) 1 calc R U P B 1
H69B H 0.3938 0.0801 1.1232 0.125 Uiso 0.542(15) 1 calc R U P B 1
H69C H 0.3595 0.1342 1.0588 0.125 Uiso 0.542(15) 1 calc R U P B 1
C70 C 0.30931(15) 0.71640(18) 0.82912(17) 0.0331(8) Uani 1 1 d . . . . .
C71 C 0.28497(16) 0.77741(18) 0.81305(17) 0.0353(9) Uani 1 1 d . . . . .
H71 H 0.2439 0.7875 0.8195 0.042 Uiso 1 1 calc R U . . .
C72 C 0.31944(17) 0.8236(2) 0.7879(2) 0.0454(10) Uani 1 1 d . . . . .
H72 H 0.3028 0.8655 0.7793 0.054 Uiso 1 1 calc R U . . .
C73 C 0.37886(18) 0.8094(2) 0.7747(2) 0.0579(12) Uani 1 1 d . . . . .
C74 C 0.40382(19) 0.7499(3) 0.7941(3) 0.0681(14) Uani 1 1 d . . . . .
H74 H 0.4454 0.7400 0.7889 0.082 Uiso 1 1 calc R U . . .
C75 C 0.37008(17) 0.7038(2) 0.8213(2) 0.0519(11) Uani 1 1 d . . . . .
H75 H 0.3888 0.6629 0.8347 0.062 Uiso 1 1 calc R U . . .
C76 C 0.4142(2) 0.8576(3) 0.7359(3) 0.0758(15) Uani 1 1 d . . . . .
H76A H 0.4549 0.8384 0.7315 0.091 Uiso 1 1 calc R U . . .
H76B H 0.3859 0.8680 0.6797 0.091 Uiso 1 1 calc R U . . .
C77 C 0.4301(2) 0.9155(3) 0.7840(3) 0.0764(15) Uani 1 1 d . . . . .
H77A H 0.4573 0.9052 0.8406 0.092 Uiso 1 1 calc R U . . .
H77B H 0.3894 0.9357 0.7867 0.092 Uiso 1 1 calc R U . . .
C78 C 0.4686(2) 0.9635(3) 0.7439(3) 0.0833(16) Uani 1 1 d . . . . .
H78A H 0.5106 0.9442 0.7442 0.100 Uiso 1 1 calc R U . . .
H78B H 0.4425 0.9718 0.6862 0.100 Uiso 1 1 calc R U . . .
C79 C 0.4817(3) 1.0249(3) 0.7907(4) 0.0966(18) Uani 1 1 d . . . . .
H79A H 0.5051 1.0157 0.8491 0.116 Uiso 1 1 calc R U . . .
H79B H 0.4394 1.0447 0.7879 0.116 Uiso 1 1 calc R U . . .
C80 C 0.5216(3) 1.0722(4) 0.7594(5) 0.116(2) Uani 1 1 d . . . . .
H80A H 0.5626 1.0516 0.7582 0.140 Uiso 0.476(12) 1 calc R U P C 1
H80B H 0.4966 1.0842 0.7025 0.140 Uiso 0.476(12) 1 calc R U P C 1
H80C H 0.5282 1.1111 0.7932 0.140 Uiso 0.524(12) 1 calc R U P C 2
H80D H 0.5651 1.0539 0.7650 0.140 Uiso 0.524(12) 1 calc R U P C 2
C81 C 0.5377(6) 1.1286(6) 0.8087(8) 0.099(5) Uani 0.476(12) 1 d . . P C 1
H81A H 0.4978 1.1531 0.8026 0.148 Uiso 0.476(12) 1 calc R U P C 1
H81B H 0.5685 1.1542 0.7906 0.148 Uiso 0.476(12) 1 calc R U P C 1
H81C H 0.5576 1.1168 0.8664 0.148 Uiso 0.476(12) 1 calc R U P C 1
C81B C 0.4906(6) 1.0875(8) 0.6782(8) 0.143(7) Uani 0.524(12) 1 d . . P C 2
H81D H 0.4790 1.0485 0.6459 0.214 Uiso 0.524(12) 1 calc R U P C 2
H81E H 0.5201 1.1129 0.6574 0.214 Uiso 0.524(12) 1 calc R U P C 2
H81F H 0.4509 1.1118 0.6739 0.214 Uiso 0.524(12) 1 calc R U P C 2
C82 C 0.30193(14) 0.59978(17) 0.86632(18) 0.0310(8) Uani 1 1 d . . . . .
C83 C 0.30577(17) 0.5636(2) 0.8008(2) 0.0473(10) Uani 1 1 d . . . . .
H83 H 0.2868 0.5791 0.7466 0.057 Uiso 1 1 calc R U . . .
C84 C 0.33646(19) 0.5056(2) 0.8123(2) 0.0557(11) Uani 1 1 d . . . . .
H84 H 0.3383 0.4823 0.7657 0.067 Uiso 1 1 calc R U . . .
C85 C 0.36469(18) 0.4800(2) 0.8895(2) 0.0501(10) Uani 1 1 d . . . . .
C86 C 0.36169(19) 0.5169(2) 0.9545(2) 0.0525(11) Uani 1 1 d . . . . .
H86 H 0.3816 0.5018 1.0088 0.063 Uiso 1 1 calc R U . . .
C87 C 0.33074(17) 0.5750(2) 0.9434(2) 0.0441(10) Uani 1 1 d . . . . .
H87 H 0.3293 0.5985 0.9901 0.053 Uiso 1 1 calc R U . . .
C88 C 0.3957(2) 0.4151(2) 0.8999(3) 0.0679(13) Uani 1 1 d . . . . .
H88A H 0.3689 0.3861 0.9213 0.081 Uiso 1 1 calc R U . . .
H88B H 0.3946 0.3993 0.8451 0.081 Uiso 1 1 calc R U . . .
C89 C 0.4635(2) 0.4122(3) 0.9545(4) 0.1012(19) Uani 1 1 d . . . . .
H89A H 0.4636 0.4187 1.0117 0.121 Uiso 1 1 calc R U . . .
H89B H 0.4885 0.4474 0.9406 0.121 Uiso 1 1 calc R U . . .
C90 C 0.4984(2) 0.3496(3) 0.9498(4) 0.0975(19) Uani 1 1 d . . . . .
H90A H 0.5015 0.3453 0.8937 0.117 Uiso 1 1 calc R U . . .
H90B H 0.5435 0.3521 0.9881 0.117 Uiso 1 1 calc R U . . .
C91 C 0.4678(2) 0.2928(3) 0.9688(3) 0.0878(16) Uani 1 1 d . . . . .
H91A H 0.4235 0.2887 0.9287 0.105 Uiso 1 1 calc R U . . .
H91B H 0.4627 0.2976 1.0239 0.105 Uiso 1 1 calc R U . . .
C92 C 0.5058(3) 0.2317(3) 0.9673(4) 0.0879(16) Uani 1 1 d . . . . .
H92A H 0.5160 0.2297 0.9149 0.105 Uiso 1 1 calc R U . . .
H92B H 0.5478 0.2332 1.0124 0.105 Uiso 1 1 calc R U . . .
C93 C 0.4702(3) 0.1735(4) 0.9759(5) 0.147(3) Uani 1 1 d . . . . .
H93A H 0.4305 0.1695 0.9288 0.220 Uiso 1 1 calc R U . . .
H93B H 0.4582 0.1759 1.0265 0.220 Uiso 1 1 calc R U . . .
H93C H 0.4982 0.1365 0.9783 0.220 Uiso 1 1 calc R U . . .
C56B C -0.0854(11) 0.7129(13) 1.4156(12) 0.068(8) Uani 0.240(13) 1 d . . P A 2
H56C H -0.0787 0.6726 1.4465 0.082 Uiso 0.240(13) 1 calc R U P A 2
H56D H -0.0995 0.7033 1.3562 0.082 Uiso 0.240(13) 1 calc R U P A 2
C55B C -0.0283(14) 0.7486(17) 1.4377(17) 0.086(11) Uani 0.240(13) 1 d . . P A 2
H55C H -0.0371 0.7894 1.4078 0.103 Uiso 0.240(13) 1 calc R U P A 2
H55D H -0.0160 0.7581 1.4971 0.103 Uiso 0.240(13) 1 calc R U P A 2
C69B C 0.3543(14) 0.1297(13) 1.1402(15) 0.102(6) Uani 0.458(15) 1 d . U P B 2
H69D H 0.3249 0.1341 1.1734 0.153 Uiso 0.458(15) 1 calc R U P B 2
H69E H 0.3776 0.0893 1.1529 0.153 Uiso 0.458(15) 1 calc R U P B 2
H69F H 0.3289 0.1309 1.0819 0.153 Uiso 0.458(15) 1 calc R U P B 2
C68B C 0.3946(14) 0.1741(15) 1.1562(13) 0.076(5) Uani 0.458(15) 1 d . U P B 2
H68C H 0.4012 0.1898 1.1050 0.091 Uiso 0.458(15) 1 calc R U P B 2
H68D H 0.4372 0.1590 1.1931 0.091 Uiso 0.458(15) 1 calc R U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C13 1.418(4) . ?
N1 C1 1.427(3) . ?
N1 C20 1.430(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.394(4) . ?
C2 C21 1.522(4) . ?
C3 C4 1.369(4) . ?
C3 H3 0.97(3) . ?
C4 C5 1.375(5) . ?
C4 H4 0.96(3) . ?
C5 C6 1.393(4) . ?
C5 H5 0.95(3) . ?
C6 C7 1.515(4) . ?
C7 C8 1.527(4) . ?
C7 C22 1.534(4) . ?
C7 C34 1.556(5) . ?
C8 C9 1.383(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.374(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(4) . ?
C12 C14 1.513(4) . ?
C14 C15 1.519(4) . ?
C14 C46 1.547(4) . ?
C14 C58 1.547(5) . ?
C15 C16 1.385(4) . ?
C15 C20 1.408(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 C21 1.521(4) . ?
C21 C70 1.536(4) . ?
C21 C82 1.555(5) . ?
C22 C27 1.374(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 C28 1.516(4) . ?
C26 C27 1.402(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.504(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.519(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.478(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.370(4) . ?
C34 C35 1.391(5) . ?
C35 C36 1.372(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(5) . ?
C37 C40 1.514(5) . ?
C38 C39 1.389(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.460(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.529(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.494(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.526(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.494(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.377(5) . ?
C46 C51 1.386(4) . ?
C47 C48 1.386(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(5) . ?
C49 C52 1.513(4) . ?
C50 C51 1.395(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.476(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.499(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55B 1.32(3) . ?
C54 C55 1.575(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C55 C56 1.504(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57B 1.504(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57B C56B 1.86(2) . ?
C57B H57A 0.9800 . ?
C57B H57B 0.9800 . ?
C57B H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58 C63 1.381(5) . ?
C58 C59 1.392(4) . ?
C59 C60 1.373(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(5) . ?
C61 C64 1.518(6) . ?
C62 C63 1.388(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65B 1.267(16) . ?
C64 C65 1.635(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C65 C66 1.523(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65B C66B 1.53(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66 C67 1.482(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66B C67B 1.52(2) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67 C68 1.66(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67B C68B 1.70(3) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68 C69 1.78(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.383(5) . ?
C70 C71 1.386(5) . ?
C71 C72 1.375(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.400(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.367(6) . ?
C73 C76 1.541(6) . ?
C74 C75 1.380(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.455(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.595(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.506(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.520(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81B 1.381(12) . ?
C80 C81 1.438(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82 C87 1.377(4) . ?
C82 C83 1.383(5) . ?
C83 C84 1.377(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.378(5) . ?
C85 C88 1.512(6) . ?
C86 C87 1.382(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.469(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.536(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.455(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.532(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.483(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C56B C55B 1.39(4) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C69B C68B 1.25(5) . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C1 118.2(2) . . ?
C13 N1 C20 117.4(2) . . ?
C1 N1 C20 116.8(2) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 N1 120.6(3) . . ?
C6 C1 N1 119.7(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C21 119.5(2) . . ?
C3 C2 C21 120.9(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 120.6(17) . . ?
C2 C3 H3 117.7(17) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 121.1(19) . . ?
C5 C4 H4 119.8(19) . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 122.3(19) . . ?
C6 C5 H5 116.2(19) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 121.8(3) . . ?
C1 C6 C7 119.0(2) . . ?
C6 C7 C8 107.5(2) . . ?
C6 C7 C22 109.1(2) . . ?
C8 C7 C22 113.9(2) . . ?
C6 C7 C34 109.9(2) . . ?
C8 C7 C34 105.5(2) . . ?
C22 C7 C34 110.9(3) . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 C7 121.5(3) . . ?
C13 C8 C7 117.9(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 C14 122.1(2) . . ?
C13 C12 C14 118.4(3) . . ?
C8 C13 C12 119.0(3) . . ?
C8 C13 N1 120.7(2) . . ?
C12 C13 N1 120.2(3) . . ?
C12 C14 C15 106.8(2) . . ?
C12 C14 C46 111.4(2) . . ?
C15 C14 C46 112.4(3) . . ?
C12 C14 C58 109.5(3) . . ?
C15 C14 C58 105.2(2) . . ?
C46 C14 C58 111.3(2) . . ?
C16 C15 C20 118.8(3) . . ?
C16 C15 C14 122.4(2) . . ?
C20 C15 C14 118.0(3) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 C21 121.1(3) . . ?
C20 C19 C21 118.9(3) . . ?
C19 C20 C15 119.2(3) . . ?
C19 C20 N1 121.1(2) . . ?
C15 C20 N1 119.6(3) . . ?
C19 C21 C2 107.2(2) . . ?
C19 C21 C70 111.4(3) . . ?
C2 C21 C70 110.4(2) . . ?
C19 C21 C82 108.9(2) . . ?
C2 C21 C82 106.8(3) . . ?
C70 C21 C82 111.9(3) . . ?
C27 C22 C23 117.7(3) . . ?
C27 C22 C7 122.0(3) . . ?
C23 C22 C7 119.7(3) . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 117.6(3) . . ?
C24 C25 C28 120.8(4) . . ?
C26 C25 C28 121.6(3) . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 121.1(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C25 114.5(3) . . ?
C29 C28 H28A 108.6 . . ?
C25 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C25 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 114.2(3) . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 113.6(4) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 115.1(5) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 113.6(5) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 117.6(3) . . ?
C39 C34 C7 122.7(3) . . ?
C35 C34 C7 119.7(3) . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 117.7(4) . . ?
C38 C37 C40 123.0(4) . . ?
C36 C37 C40 119.4(4) . . ?
C37 C38 C39 121.7(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 120.6(3) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C37 117.4(4) . . ?
C41 C40 H40A 108.0 . . ?
C37 C40 H40A 108.0 . . ?
C41 C40 H40B 108.0 . . ?
C37 C40 H40B 108.0 . . ?
H40A C40 H40B 107.2 . . ?
C40 C41 C42 115.2(4) . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C43 C42 C41 114.8(4) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 114.0(3) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 113.1(4) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.9(3) . . ?
C47 C46 C14 119.9(3) . . ?
C51 C46 C14 122.1(3) . . ?
C46 C47 C48 121.8(3) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 117.5(3) . . ?
C50 C49 C52 121.9(3) . . ?
C48 C49 C52 120.6(4) . . ?
C49 C50 C51 121.8(3) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C46 C51 C50 120.3(3) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C49 114.3(3) . . ?
C53 C52 H52A 108.7 . . ?
C49 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C49 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 C54 117.0(4) . . ?
C52 C53 H53A 108.1 . . ?
C54 C53 H53A 108.1 . . ?
C52 C53 H53B 108.1 . . ?
C54 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C55B C54 C53 133.3(13) . . ?
C53 C54 C55 108.1(4) . . ?
C53 C54 H54A 110.1 . . ?
C55 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C55 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C55B C54 H54C 103.9 . . ?
C53 C54 H54C 103.9 . . ?
C55B C54 H54D 103.9 . . ?
C53 C54 H54D 103.9 . . ?
H54C C54 H54D 105.4 . . ?
C56 C55 C54 113.4(7) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57B 106.2(6) . . ?
C55 C56 H56A 110.5 . . ?
C57B C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
C57B C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57B H57A 109.5 . . ?
C56 C57B H57B 109.5 . . ?
H57A C57B H57B 109.5 . . ?
C56 C57B H57C 109.5 . . ?
H57A C57B H57C 109.5 . . ?
H57B C57B H57C 109.5 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C63 C58 C59 116.9(3) . . ?
C63 C58 C14 123.6(3) . . ?
C59 C58 C14 119.4(3) . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 121.2(4) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 117.8(4) . . ?
C62 C61 C64 121.2(4) . . ?
C60 C61 C64 121.0(4) . . ?
C61 C62 C63 121.3(4) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C58 C63 C62 121.2(3) . . ?
C58 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C65B C64 C61 120.6(8) . . ?
C61 C64 C65 112.1(5) . . ?
C61 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C61 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C65B C64 H64C 107.2 . . ?
C61 C64 H64C 107.2 . . ?
C65B C64 H64D 107.2 . . ?
C61 C64 H64D 107.2 . . ?
H64C C64 H64D 106.8 . . ?
C66 C65 C64 116.0(9) . . ?
C66 C65 H65A 108.3 . . ?
C64 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
C64 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C64 C65B C66B 114.5(11) . . ?
C64 C65B H65C 108.6 . . ?
C66B C65B H65C 108.6 . . ?
C64 C65B H65D 108.6 . . ?
C66B C65B H65D 108.6 . . ?
H65C C65B H65D 107.6 . . ?
C67 C66 C65 115.7(8) . . ?
C67 C66 H66A 108.3 . . ?
C65 C66 H66A 108.3 . . ?
C67 C66 H66B 108.3 . . ?
C65 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C67B C66B C65B 113.9(12) . . ?
C67B C66B H66C 108.8 . . ?
C65B C66B H66C 108.8 . . ?
C67B C66B H66D 108.8 . . ?
C65B C66B H66D 108.8 . . ?
H66C C66B H66D 107.7 . . ?
C66 C67 C68 104.2(12) . . ?
C66 C67 H67A 110.9 . . ?
C68 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
C68 C67 H67B 110.9 . . ?
H67A C67 H67B 108.9 . . ?
C66B C67B C68B 93.2(15) . . ?
C66B C67B H67C 113.1 . . ?
C68B C67B H67C 113.1 . . ?
C66B C67B H67D 113.1 . . ?
C68B C67B H67D 113.1 . . ?
H67C C67B H67D 110.5 . . ?
C67 C68 C69 95.6(15) . . ?
C67 C68 H68A 112.6 . . ?
C69 C68 H68A 112.6 . . ?
C67 C68 H68B 112.6 . . ?
C69 C68 H68B 112.6 . . ?
H68A C68 H68B 110.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 118.1(3) . . ?
C75 C70 C21 122.7(3) . . ?
C71 C70 C21 119.2(3) . . ?
C72 C71 C70 121.0(3) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C73 120.7(4) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C74 C73 C72 117.8(4) . . ?
C74 C73 C76 120.2(4) . . ?
C72 C73 C76 121.9(4) . . ?
C73 C74 C75 121.5(4) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C70 120.7(4) . . ?
C74 C75 H75 119.6 . . ?
C70 C75 H75 119.6 . . ?
C77 C76 C73 111.8(4) . . ?
C77 C76 H76A 109.3 . . ?
C73 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C73 C76 H76B 109.3 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C78 110.6(4) . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C79 C78 C77 110.8(4) . . ?
C79 C78 H78A 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C78 C79 C80 114.3(5) . . ?
C78 C79 H79A 108.7 . . ?
C80 C79 H79A 108.7 . . ?
C78 C79 H79B 108.7 . . ?
C80 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C81B C80 C79 111.2(8) . . ?
C81 C80 C79 113.3(7) . . ?
C81 C80 H80A 108.9 . . ?
C79 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
C81B C80 H80C 109.4 . . ?
C79 C80 H80C 109.4 . . ?
C81B C80 H80D 109.4 . . ?
C79 C80 H80D 109.4 . . ?
H80C C80 H80D 108.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C81B H81D 109.5 . . ?
C80 C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C80 C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C87 C82 C83 116.6(3) . . ?
C87 C82 C21 122.8(3) . . ?
C83 C82 C21 120.6(3) . . ?
C84 C83 C82 121.6(3) . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C83 C84 C85 122.1(4) . . ?
C83 C84 H84 118.9 . . ?
C85 C84 H84 118.9 . . ?
C86 C85 C84 115.9(4) . . ?
C86 C85 C88 123.3(4) . . ?
C84 C85 C88 120.8(4) . . ?
C85 C86 C87 122.3(4) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 H86 118.9 . . ?
C82 C87 C86 121.5(3) . . ?
C82 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
C89 C88 C85 115.3(4) . . ?
C89 C88 H88A 108.5 . . ?
C85 C88 H88A 108.5 . . ?
C89 C88 H88B 108.5 . . ?
C85 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C88 C89 C90 114.0(5) . . ?
C88 C89 H89A 108.8 . . ?
C90 C89 H89A 108.8 . . ?
C88 C89 H89B 108.8 . . ?
C90 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C91 C90 C89 115.8(5) . . ?
C91 C90 H90A 108.3 . . ?
C89 C90 H90A 108.3 . . ?
C91 C90 H90B 108.3 . . ?
C89 C90 H90B 108.3 . . ?
H90A C90 H90B 107.4 . . ?
C90 C91 C92 114.1(5) . . ?
C90 C91 H91A 108.7 . . ?
C92 C91 H91A 108.7 . . ?
C90 C91 H91B 108.7 . . ?
C92 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C93 C92 C91 113.6(5) . . ?
C93 C92 H92A 108.9 . . ?
C91 C92 H92A 108.9 . . ?
C93 C92 H92B 108.9 . . ?
C91 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C55B C56B C57B 105.3(19) . . ?
C55B C56B H56C 110.7 . . ?
C57B C56B H56C 110.7 . . ?
C55B C56B H56D 110.7 . . ?
C57B C56B H56D 110.7 . . ?
H56C C56B H56D 108.8 . . ?
C54 C55B C56B 114(3) . . ?
C54 C55B H55C 108.8 . . ?
C56B C55B H55C 108.8 . . ?
C54 C55B H55D 108.8 . . ?
C56B C55B H55D 108.8 . . ?
H55C C55B H55D 107.7 . . ?
C68B C69B H69D 109.5 . . ?
C68B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C68B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C69B C68B C67B 109(3) . . ?
C69B C68B H68C 109.9 . . ?
C67B C68B H68C 109.9 . . ?
C69B C68B H68D 109.9 . . ?
C67B C68B H68D 109.9 . . ?
H68C C68B H68D 108.3 . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_al26
_database_code_depnum_ccdc_archive 'CCDC 2226764'
loop_
_audit_author_name
_audit_author_address
'jacques pecaut'
;IRIG
France
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2016-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        tribromoazatriangulene(phenylC6)
_chemical_formula_moiety         'C93 H108 Br3 N'
_chemical_formula_sum            'C93 H108 Br3 N'
_chemical_formula_weight         1479.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Br3 C70 H70 N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.5370(6)
_cell_length_b                   24.2725(9)
_cell_length_c                   18.8997(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.478(3)
_cell_angle_gamma                90
_cell_volume                     7586.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      20.7000
_cell_measurement_theta_min      2.1490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             3112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0135
1 0 0 0.0135
0 0 1 0.1218
0 0 -1 0.1508
-1 -2 0 0.0500
1 2 0 0.0500
1 -2 0 0.0491
-1 2 0 0.0491
0 -2 -1 0.0720

_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9980 -0.0005 0.0011 0.0082 -0.0090 0.0410
0.9980 0.0005 -0.0011 -0.0082 0.0090 -0.0410
0.0003 0.0004 0.9982 -0.0051 -0.0364 -0.0073
-0.0003 -0.0004 -0.9982 0.0051 0.0364 0.0073
-0.9981 -1.9968 0.0013 -0.0485 -0.0036 0.0536
0.9981 1.9968 -0.0013 0.0485 0.0036 -0.0536
0.9979 -1.9959 -0.0009 -0.0649 0.0144 -0.0285
-0.9979 1.9959 0.0009 0.0649 -0.0144 0.0285
-0.0004 -1.9967 -0.9980 -0.0516 0.0418 0.0198

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1843
_diffrn_reflns_av_unetI/netI     0.1704
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  47.00   1.00   60.00    --   25.56 -57.00 150.00   90
  2  ω    -43.00  47.00   1.00   60.00    --   25.56 -57.00  90.00   90
  3  ω    -43.00  47.00   1.00   60.00    --   25.56 -57.00   0.00   90
  4  ω    -97.00   3.00   1.00   60.00    --  -26.97 -77.00 -30.00  100
  5  ω    -97.00   3.00   1.00   60.00    --  -26.97 -77.00-120.00  100
  6  ω    -96.00 -73.00   1.00   60.00    --  -26.97 -57.00  90.00   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0082517000
_diffrn_orient_matrix_UB_12      0.0284024000
_diffrn_orient_matrix_UB_13      -0.0050950000
_diffrn_orient_matrix_UB_21      0.0089989000
_diffrn_orient_matrix_UB_22      -0.0027177000
_diffrn_orient_matrix_UB_23      -0.0364623000
_diffrn_orient_matrix_UB_31      -0.0411282000
_diffrn_orient_matrix_UB_32      -0.0062936000
_diffrn_orient_matrix_UB_33      -0.0072760000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8230
_reflns_number_total             15527
_reflns_odcompleteness_completeness 67.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         15527
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.009
_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)+(0.0329P)²+2.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53B-C52 = C54B-C53B = C55B-C54B = C56B-C55B = C56B-C57B
 1.52 with sigma of 0.01
 C55B-C57B
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C53B \\sim C54B \\sim C55B
\\sim C56B \\sim C57B: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C93B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(H52A)=Sof(H52B)=Sof(C53B)=Sof(H53C)=Sof(H53D)=Sof(C54B)=Sof(H54C)=
 Sof(H54D)=Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56C)=Sof(H56D)=
 Sof(C57B)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(1)
 Sof(H52C)=Sof(H52D)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=FVAR(1)
 Sof(H92C)=Sof(H92D)=Sof(C93B)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(2)
 Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C52(H52C,H52D), C52(H52A,H52B), C64(H64A,H64B), C65(H65A,H65B),
  C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C88(H88A,H88B),
 C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C92(H92C,H92D),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C53B(H53C,
 H53D), C54B(H54C,H54D), C55B(H55C,H55D), C56B(H56C,H56D)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C14(H14), C18(H18), C20(H20), C23(H23), C24(H24),
 C26(H26), C27(H27), C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C48(H48),
  C50(H50), C51(H51), C59(H59), C60(H60), C62(H62), C63(H63), C71(H71),
 C72(H72), C74(H74), C75(H75), C83(H83), C84(H84), C86(H86), C87(H87)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C45(H45A,H45B,H45C), C69(H69A,H69B,H69C), C81(H81A,H81B,
 H81C), C57(H57A,H57B,H57C), C93(H93A,H93B,H93C), C93B(H93D,H93E,H93F),
 C57B(H57D,H57E,H57F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.77256(4) 0.21503(2) 0.58623(3) 0.03320(17) Uani 1 1 d . . . . .
Br2 Br 0.53416(4) 0.32829(2) 1.06155(3) 0.03123(16) Uani 1 1 d . . . . .
Br3 Br 0.28509(3) 0.48017(2) 0.60494(3) 0.02900(16) Uani 1 1 d . . . . .
N1 N 0.5847(2) 0.38748(16) 0.7523(2) 0.0169(10) Uani 1 1 d . . . . .
C1 C 0.6328(3) 0.34938(19) 0.7126(3) 0.0164(12) Uani 1 1 d . . . . .
C2 C 0.5771(3) 0.37753(19) 0.8260(3) 0.0170(12) Uani 1 1 d . . . . .
C3 C 0.5169(3) 0.41277(19) 0.7171(3) 0.0167(12) Uani 1 1 d . . . . .
C4 C 0.5835(3) 0.39419(19) 0.5991(3) 0.0168(12) Uani 1 1 d . . . . .
C5 C 0.6271(3) 0.34804(19) 0.6383(3) 0.0167(12) Uani 1 1 d . . . . .
C6 C 0.6694(3) 0.30761(19) 0.6018(3) 0.0204(13) Uani 1 1 d . . . . .
H6 H 0.6658 0.3059 0.5527 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7165(3) 0.27007(19) 0.6379(3) 0.0210(13) Uani 1 1 d . . . . .
C8 C 0.7264(3) 0.27366(19) 0.7102(3) 0.0176(12) Uani 1 1 d . . . . .
H8 H 0.7600 0.2488 0.7336 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6867(3) 0.31401(19) 0.7481(3) 0.0150(12) Uani 1 1 d . . . . .
C10 C 0.7111(3) 0.3291(2) 0.8233(3) 0.0179(12) Uani 1 1 d . . . . .
C11 C 0.6332(3) 0.3443(2) 0.8617(3) 0.0172(12) Uani 1 1 d . . . . .
C12 C 0.6201(3) 0.3300(2) 0.9324(3) 0.0206(12) Uani 1 1 d . . . . .
H12 H 0.6563 0.3070 0.9560 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5539(3) 0.3499(2) 0.9666(3) 0.0208(13) Uani 1 1 d . . . . .
C14 C 0.5031(3) 0.3876(2) 0.9347(3) 0.0213(13) Uani 1 1 d . . . . .
H14 H 0.4604 0.4027 0.9599 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5155(3) 0.4030(2) 0.8647(3) 0.0183(12) Uani 1 1 d . . . . .
C16 C 0.4757(3) 0.4539(2) 0.8337(3) 0.0179(12) Uani 1 1 d . . . . .
C17 C 0.4601(3) 0.44174(19) 0.7561(3) 0.0182(12) Uani 1 1 d . . . . .
C18 C 0.3914(3) 0.4624(2) 0.7216(3) 0.0196(12) Uani 1 1 d . . . . .
H18 H 0.3526 0.4816 0.7471 0.024 Uiso 1 1 calc R . . . .
C19 C 0.3810(3) 0.4545(2) 0.6504(3) 0.0241(13) Uani 1 1 d . . . . .
C20 C 0.4400(3) 0.4294(2) 0.6102(3) 0.0196(12) Uani 1 1 d . . . . .
H20 H 0.4332 0.4256 0.5616 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5098(3) 0.40996(19) 0.6435(3) 0.0180(12) Uani 1 1 d . . . . .
C22 C 0.5578(3) 0.3760(2) 0.5245(3) 0.0188(12) Uani 1 1 d . . . . .
C23 C 0.5771(3) 0.4047(2) 0.4638(3) 0.0214(13) Uani 1 1 d . . . . .
H23 H 0.6093 0.4360 0.4674 0.026 Uiso 1 1 calc R . . . .
C24 C 0.5496(3) 0.3881(2) 0.3980(3) 0.0299(14) Uani 1 1 d . . . . .
H24 H 0.5629 0.4088 0.3584 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5029(3) 0.3413(2) 0.3895(3) 0.0307(15) Uani 1 1 d . . . . .
C26 C 0.4849(3) 0.3118(2) 0.4505(3) 0.0280(14) Uani 1 1 d . . . . .
H26 H 0.4541 0.2798 0.4467 0.034 Uiso 1 1 calc R . . . .
C27 C 0.5114(3) 0.3288(2) 0.5165(3) 0.0278(14) Uani 1 1 d . . . . .
H27 H 0.4979 0.3082 0.5562 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4668(4) 0.3240(2) 0.3192(3) 0.0441(17) Uani 1 1 d . . . . .
H28A H 0.4097 0.3165 0.3258 0.053 Uiso 1 1 calc R . . . .
H28B H 0.4710 0.3546 0.2865 0.053 Uiso 1 1 calc R . . . .
C29 C 0.5042(4) 0.2751(3) 0.2863(3) 0.052(2) Uani 1 1 d . . . . .
H29A H 0.5063 0.2456 0.3209 0.062 Uiso 1 1 calc R . . . .
H29B H 0.5594 0.2841 0.2736 0.062 Uiso 1 1 calc R . . . .
C30 C 0.4592(4) 0.2545(3) 0.2204(3) 0.0498(19) Uani 1 1 d . . . . .
H30A H 0.4449 0.2861 0.1914 0.060 Uiso 1 1 calc R . . . .
H30B H 0.4958 0.2318 0.1931 0.060 Uiso 1 1 calc R . . . .
C31 C 0.3838(4) 0.2219(3) 0.2342(4) 0.054(2) Uani 1 1 d . . . . .
H31A H 0.3482 0.2436 0.2637 0.065 Uiso 1 1 calc R . . . .
H31B H 0.3982 0.1889 0.2603 0.065 Uiso 1 1 calc R . . . .
C32 C 0.3384(5) 0.2054(3) 0.1678(4) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.3239 0.2384 0.1415 0.087 Uiso 1 1 calc R . . . .
H32B H 0.3736 0.1834 0.1383 0.087 Uiso 1 1 calc R . . . .
C33 C 0.2631(5) 0.1732(3) 0.1831(5) 0.101(3) Uani 1 1 d . U . . .
H33A H 0.2360 0.1644 0.1394 0.152 Uiso 1 1 calc GR . . . .
H33B H 0.2279 0.1948 0.2122 0.152 Uiso 1 1 calc GR . . . .
H33C H 0.2772 0.1398 0.2074 0.152 Uiso 1 1 calc GR . . . .
C34 C 0.6376(3) 0.4464(2) 0.5992(3) 0.0184(12) Uani 1 1 d . . . . .
C35 C 0.7191(4) 0.4450(2) 0.6143(3) 0.0373(16) Uani 1 1 d . . . . .
H35 H 0.7444 0.4113 0.6220 0.045 Uiso 1 1 calc R . . . .
C36 C 0.7641(4) 0.4930(2) 0.6183(4) 0.0488(19) Uani 1 1 d . . . . .
H36 H 0.8187 0.4908 0.6300 0.059 Uiso 1 1 calc R . . . .
C37 C 0.7304(4) 0.5442(2) 0.6055(3) 0.0344(16) Uani 1 1 d . . . . .
C38 C 0.6496(3) 0.5455(2) 0.5886(3) 0.0265(14) Uani 1 1 d . . . . .
H38 H 0.6248 0.5791 0.5790 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6044(3) 0.4978(2) 0.5856(3) 0.0264(14) Uani 1 1 d . . . . .
H39 H 0.5497 0.5002 0.5741 0.032 Uiso 1 1 calc R . . . .
C40 C 0.7790(4) 0.5968(2) 0.6119(3) 0.0480(18) Uani 1 1 d . . . . .
H40A H 0.7472 0.6241 0.6368 0.058 Uiso 1 1 calc R . . . .
H40B H 0.8272 0.5897 0.6399 0.058 Uiso 1 1 calc R . . . .
C41 C 0.8033(4) 0.6198(2) 0.5412(3) 0.0470(18) Uani 1 1 d . . . . .
H41A H 0.7550 0.6262 0.5129 0.056 Uiso 1 1 calc R . . . .
H41B H 0.8359 0.5927 0.5168 0.056 Uiso 1 1 calc R . . . .
C42 C 0.8511(4) 0.6736(3) 0.5469(4) 0.056(2) Uani 1 1 d . . . . .
H42A H 0.8974 0.6676 0.5778 0.068 Uiso 1 1 calc R . . . .
H42B H 0.8714 0.6829 0.5004 0.068 Uiso 1 1 calc R . . . .
C43 C 0.8036(4) 0.7223(2) 0.5747(4) 0.053(2) Uani 1 1 d . . . . .
H43A H 0.8408 0.7525 0.5838 0.063 Uiso 1 1 calc R . . . .
H43B H 0.7795 0.7121 0.6195 0.063 Uiso 1 1 calc R . . . .
C44 C 0.7373(4) 0.7424(3) 0.5252(4) 0.0530(19) Uani 1 1 d . . . . .
H44A H 0.7608 0.7504 0.4794 0.064 Uiso 1 1 calc R . . . .
H44B H 0.6981 0.7131 0.5186 0.064 Uiso 1 1 calc R . . . .
C45 C 0.6945(5) 0.7929(3) 0.5514(4) 0.069(2) Uani 1 1 d . . . . .
H45A H 0.6504 0.8016 0.5199 0.104 Uiso 1 1 calc GR . . . .
H45B H 0.7316 0.8232 0.5530 0.104 Uiso 1 1 calc GR . . . .
H45C H 0.6740 0.7861 0.5979 0.104 Uiso 1 1 calc GR . . . .
C46 C 0.7554(3) 0.2811(2) 0.8610(3) 0.0187(12) Uani 1 1 d . . . . .
C47 C 0.7154(3) 0.2312(2) 0.8734(3) 0.0269(14) Uani 1 1 d . . . . .
H47 H 0.6624 0.2271 0.8576 0.032 Uiso 1 1 calc R . . . .
C48 C 0.7520(3) 0.1883(2) 0.9084(3) 0.0291(14) Uani 1 1 d . . . . .
H48 H 0.7233 0.1559 0.9162 0.035 Uiso 1 1 calc R . . . .
C49 C 0.8315(4) 0.1924(2) 0.9322(3) 0.0352(16) Uani 1 1 d . . . . .
C50 C 0.8714(4) 0.2411(3) 0.9188(3) 0.0403(17) Uani 1 1 d . . . . .
H50 H 0.9251 0.2446 0.9333 0.048 Uiso 1 1 calc R . . . .
C51 C 0.8345(3) 0.2851(2) 0.8845(3) 0.0284(14) Uani 1 1 d . . . . .
H51 H 0.8633 0.3176 0.8772 0.034 Uiso 1 1 calc R . . . .
C52 C 0.8729(5) 0.1456(3) 0.9724(5) 0.074(3) Uani 1 1 d D . . . .
H52C H 0.8319 0.1186 0.9840 0.089 Uiso 0.586(4) 1 calc R . P A 1
H52D H 0.9105 0.1280 0.9404 0.089 Uiso 0.586(4) 1 calc R . P A 1
H52A H 0.9239 0.1597 0.9907 0.089 Uiso 0.414(4) 1 calc R . P A -2
H52B H 0.8397 0.1369 1.0129 0.089 Uiso 0.414(4) 1 calc R . P A -2
C58 C 0.7657(3) 0.3806(2) 0.8172(3) 0.0215(13) Uani 1 1 d . . . . .
C59 C 0.7537(3) 0.4273(2) 0.8577(3) 0.0240(13) Uani 1 1 d . . . . .
H59 H 0.7123 0.4278 0.8907 0.029 Uiso 1 1 calc R . . . .
C60 C 0.8029(3) 0.4735(2) 0.8496(3) 0.0311(14) Uani 1 1 d . . . . .
H60 H 0.7926 0.5048 0.8765 0.037 Uiso 1 1 calc R . . . .
C61 C 0.8657(3) 0.4740(2) 0.8034(3) 0.0336(15) Uani 1 1 d . . . . .
C62 C 0.8789(4) 0.4266(2) 0.7629(3) 0.0372(16) Uani 1 1 d . . . . .
H62 H 0.9213 0.4257 0.7309 0.045 Uiso 1 1 calc R . . . .
C63 C 0.8288(3) 0.3808(2) 0.7704(3) 0.0305(14) Uani 1 1 d . . . . .
H63 H 0.8383 0.3497 0.7430 0.037 Uiso 1 1 calc R . . . .
C64 C 0.9167(4) 0.5251(3) 0.7918(4) 0.0509(19) Uani 1 1 d . . . . .
H64A H 0.8969 0.5436 0.7496 0.061 Uiso 1 1 calc R . . . .
H64B H 0.9084 0.5498 0.8313 0.061 Uiso 1 1 calc R . . . .
C65 C 1.0057(4) 0.5163(3) 0.7839(4) 0.055(2) Uani 1 1 d . . . . .
H65A H 1.0149 0.4914 0.7447 0.066 Uiso 1 1 calc R . . . .
H65B H 1.0267 0.4990 0.8265 0.066 Uiso 1 1 calc R . . . .
C66 C 1.0521(4) 0.5703(3) 0.7708(3) 0.0497(19) Uani 1 1 d . . . . .
H66A H 1.0299 0.5879 0.7289 0.060 Uiso 1 1 calc R . . . .
H66B H 1.0434 0.5948 0.8105 0.060 Uiso 1 1 calc R . . . .
C67 C 1.1410(4) 0.5626(2) 0.7613(3) 0.0462(18) Uani 1 1 d . . . . .
H67A H 1.1498 0.5402 0.7195 0.055 Uiso 1 1 calc R . . . .
H67B H 1.1626 0.5425 0.8016 0.055 Uiso 1 1 calc R . . . .
C68 C 1.1873(4) 0.6162(2) 0.7536(3) 0.0417(17) Uani 1 1 d . . . . .
H68A H 1.1677 0.6353 0.7117 0.050 Uiso 1 1 calc R . . . .
H68B H 1.1759 0.6394 0.7941 0.050 Uiso 1 1 calc R . . . .
C69 C 1.2775(4) 0.6093(3) 0.7479(3) 0.0496(19) Uani 1 1 d . . . . .
H69A H 1.2896 0.5881 0.7064 0.074 Uiso 1 1 calc GR . . . .
H69B H 1.2977 0.5906 0.7891 0.074 Uiso 1 1 calc GR . . . .
H69C H 1.3026 0.6449 0.7444 0.074 Uiso 1 1 calc GR . . . .
C70 C 0.3970(3) 0.4692(2) 0.8706(3) 0.0183(12) Uani 1 1 d . . . . .
C71 C 0.3344(3) 0.4311(2) 0.8735(3) 0.0254(13) Uani 1 1 d . . . . .
H71 H 0.3429 0.3958 0.8559 0.030 Uiso 1 1 calc R . . . .
C72 C 0.2605(3) 0.4438(2) 0.9014(3) 0.0271(14) Uani 1 1 d . . . . .
H72 H 0.2204 0.4169 0.9023 0.033 Uiso 1 1 calc R . . . .
C73 C 0.2441(3) 0.4961(2) 0.9286(3) 0.0237(13) Uani 1 1 d . . . . .
C74 C 0.3059(3) 0.5340(2) 0.9268(3) 0.0269(14) Uani 1 1 d . . . . .
H74 H 0.2975 0.5690 0.9453 0.032 Uiso 1 1 calc R . . . .
C75 C 0.3810(3) 0.5212(2) 0.8977(3) 0.0225(13) Uani 1 1 d . . . . .
H75 H 0.4211 0.5480 0.8965 0.027 Uiso 1 1 calc R . . . .
C76 C 0.1614(3) 0.5082(2) 0.9584(3) 0.0331(15) Uani 1 1 d . . . . .
H76A H 0.1587 0.4921 1.0053 0.040 Uiso 1 1 calc R . . . .
H76B H 0.1215 0.4896 0.9291 0.040 Uiso 1 1 calc R . . . .
C77 C 0.1374(3) 0.5683(2) 0.9639(3) 0.0304(14) Uani 1 1 d . . . . .
H77A H 0.1411 0.5852 0.9175 0.036 Uiso 1 1 calc R . . . .
H77B H 0.1751 0.5871 0.9952 0.036 Uiso 1 1 calc R . . . .
C78 C 0.0518(3) 0.5761(2) 0.9917(3) 0.0343(15) Uani 1 1 d . . . . .
H78A H 0.0149 0.5529 0.9648 0.041 Uiso 1 1 calc R . . . .
H78B H 0.0501 0.5644 1.0408 0.041 Uiso 1 1 calc R . . . .
C79 C 0.0243(3) 0.6356(2) 0.9865(3) 0.0372(16) Uani 1 1 d . . . . .
H79A H 0.0207 0.6458 0.9369 0.045 Uiso 1 1 calc R . . . .
H79B H 0.0649 0.6589 1.0086 0.045 Uiso 1 1 calc R . . . .
C80 C -0.0576(3) 0.6466(3) 1.0213(3) 0.0430(17) Uani 1 1 d . . . . .
H80A H -0.0761 0.6831 1.0080 0.052 Uiso 1 1 calc R . . . .
H80B H -0.0968 0.6202 1.0034 0.052 Uiso 1 1 calc R . . . .
C81 C -0.0545(4) 0.6427(3) 1.1014(3) 0.0490(19) Uani 1 1 d . . . . .
H81A H -0.0388 0.6061 1.1150 0.073 Uiso 1 1 calc GR . . . .
H81B H -0.1069 0.6508 1.1202 0.073 Uiso 1 1 calc GR . . . .
H81C H -0.0158 0.6687 1.1196 0.073 Uiso 1 1 calc GR . . . .
C82 C 0.5395(3) 0.5002(2) 0.8412(3) 0.0191(12) Uani 1 1 d . . . . .
C83 C 0.5697(3) 0.5304(2) 0.7850(3) 0.0253(13) Uani 1 1 d . . . . .
H83 H 0.5502 0.5236 0.7395 0.030 Uiso 1 1 calc R . . . .
C84 C 0.6289(3) 0.5706(2) 0.7954(3) 0.0280(14) Uani 1 1 d . . . . .
H84 H 0.6485 0.5898 0.7565 0.034 Uiso 1 1 calc R . . . .
C85 C 0.6588(3) 0.5824(2) 0.8614(3) 0.0272(14) Uani 1 1 d . . . . .
C86 C 0.6296(3) 0.5527(2) 0.9183(3) 0.0258(14) Uani 1 1 d . . . . .
H86 H 0.6490 0.5601 0.9636 0.031 Uiso 1 1 calc R . . . .
C87 C 0.5720(3) 0.5122(2) 0.9083(3) 0.0211(12) Uani 1 1 d . . . . .
H87 H 0.5541 0.4923 0.9472 0.025 Uiso 1 1 calc R . . . .
C88 C 0.7236(4) 0.6259(2) 0.8757(3) 0.0363(16) Uani 1 1 d . . . . .
H88A H 0.6978 0.6575 0.8974 0.044 Uiso 1 1 calc R . . . .
H88B H 0.7617 0.6110 0.9100 0.044 Uiso 1 1 calc R . . . .
C89 C 0.7711(3) 0.6461(2) 0.8120(3) 0.0390(16) Uani 1 1 d . . . . .
H89A H 0.7881 0.6147 0.7841 0.047 Uiso 1 1 calc R . . . .
H89B H 0.7363 0.6688 0.7824 0.047 Uiso 1 1 calc R . . . .
C90 C 0.8449(4) 0.6792(3) 0.8342(3) 0.0471(18) Uani 1 1 d . . . . .
H90A H 0.8272 0.7109 0.8612 0.057 Uiso 1 1 calc R . . . .
H90B H 0.8783 0.6567 0.8651 0.057 Uiso 1 1 calc R . . . .
C91 C 0.8958(4) 0.6990(3) 0.7729(4) 0.059(2) Uani 1 1 d . . . . .
H91A H 0.9075 0.6679 0.7424 0.071 Uiso 1 1 calc R . . . .
H91B H 0.8646 0.7254 0.7454 0.071 Uiso 1 1 calc R . . . .
C92 C 0.9749(5) 0.7256(4) 0.7951(6) 0.090(3) Uani 1 1 d . . . . .
H92A H 0.9625 0.7560 0.8267 0.108 Uiso 0.612(14) 1 calc R . P B 1
H92B H 1.0057 0.6988 0.8223 0.108 Uiso 0.612(14) 1 calc R . P B 1
H92C H 1.0011 0.7009 0.8285 0.108 Uiso 0.388(14) 1 calc R . P B 2
H92D H 1.0089 0.7271 0.7536 0.108 Uiso 0.388(14) 1 calc R . P B 2
C53 C 0.9151(8) 0.1584(5) 1.0346(7) 0.081(4) Uani 0.586(4) 1 d . U P A 1
H53A H 0.8766 0.1678 1.0711 0.097 Uiso 0.586(4) 1 calc R . P A 1
H53B H 0.9486 0.1906 1.0264 0.097 Uiso 0.586(4) 1 calc R . P A 1
C54 C 0.9709(9) 0.1093(6) 1.0622(8) 0.087(3) Uani 0.586(4) 1 d . U P A 1
H54A H 0.9375 0.0783 1.0758 0.104 Uiso 0.586(4) 1 calc R . P A 1
H54B H 1.0066 0.0974 1.0247 0.104 Uiso 0.586(4) 1 calc R . P A 1
C55 C 1.0183(9) 0.1277(6) 1.1223(8) 0.093(4) Uani 0.586(4) 1 d . U P A 1
H55A H 0.9827 0.1373 1.1610 0.111 Uiso 0.586(4) 1 calc R . P A 1
H55B H 1.0490 0.1602 1.1096 0.111 Uiso 0.586(4) 1 calc R . P A 1
C56 C 1.0755(8) 0.0822(6) 1.1455(8) 0.086(4) Uani 0.586(4) 1 d . U P A 1
H56A H 1.1208 0.0800 1.1134 0.103 Uiso 0.586(4) 1 calc R . P A 1
H56B H 1.0476 0.0471 1.1453 0.103 Uiso 0.586(4) 1 calc R . P A 1
C57 C 1.1073(9) 0.0966(7) 1.2248(9) 0.115(6) Uani 0.586(4) 1 d . U P A 1
H57A H 1.1261 0.1340 1.2263 0.173 Uiso 0.586(4) 1 calc GR . P A 1
H57B H 1.1507 0.0722 1.2375 0.173 Uiso 0.586(4) 1 calc GR . P A 1
H57C H 1.0637 0.0921 1.2576 0.173 Uiso 0.586(4) 1 calc GR . P A 1
C93 C 1.0229(8) 0.7450(5) 0.7433(7) 0.081(5) Uani 0.612(14) 1 d . U P B 1
H93A H 1.0398 0.7151 0.7137 0.121 Uiso 0.612(14) 1 calc GR . P B 1
H93B H 1.0695 0.7625 0.7639 0.121 Uiso 0.612(14) 1 calc GR . P B 1
H93C H 0.9934 0.7714 0.7153 0.121 Uiso 0.612(14) 1 calc GR . P B 1
C93B C 0.9753(15) 0.7762(11) 0.8243(14) 0.114(11) Uani 0.388(14) 1 d . U P B 2
H93D H 0.9647 0.8033 0.7883 0.171 Uiso 0.388(14) 1 calc GR . P B 2
H93E H 1.0272 0.7832 0.8456 0.171 Uiso 0.388(14) 1 calc GR . P B 2
H93F H 0.9342 0.7783 0.8598 0.171 Uiso 0.388(14) 1 calc GR . P B 2
C53B C 0.8901(16) 0.0936(6) 0.9353(9) 0.129(6) Uani 0.414(4) 1 d D U P A -2
H53C H 0.9390 0.0977 0.9080 0.155 Uiso 0.414(4) 1 calc R . P A -2
H53D H 0.8460 0.0854 0.9028 0.155 Uiso 0.414(4) 1 calc R . P A -2
C54B C 0.9004(13) 0.0457(9) 0.9875(12) 0.130(6) Uani 0.414(4) 1 d D U P A -2
H54C H 0.8618 0.0478 1.0258 0.156 Uiso 0.414(4) 1 calc R . P A -2
H54D H 0.8954 0.0103 0.9641 0.156 Uiso 0.414(4) 1 calc R . P A -2
C55B C 0.9834(13) 0.0558(9) 1.0125(13) 0.125(4) Uani 0.414(4) 1 d D U P A -2
H55C H 0.9883 0.0903 1.0380 0.150 Uiso 0.414(4) 1 calc R . P A -2
H55D H 1.0221 0.0548 0.9743 0.150 Uiso 0.414(4) 1 calc R . P A -2
C56B C 0.9913(12) 0.0048(9) 1.0624(13) 0.137(6) Uani 0.414(4) 1 d D U P A -2
H56C H 0.9539 0.0079 1.1014 0.165 Uiso 0.414(4) 1 calc R . P A -2
H56D H 0.9793 -0.0288 1.0366 0.165 Uiso 0.414(4) 1 calc R . P A -2
C57B C 1.0768(12) 0.0039(10) 1.0895(11) 0.128(8) Uani 0.414(4) 1 d D U P A -2
H57D H 1.1134 0.0051 1.0504 0.193 Uiso 0.414(4) 1 calc GR . P A -2
H57E H 1.0858 -0.0293 1.1162 0.193 Uiso 0.414(4) 1 calc GR . P A -2
H57F H 1.0860 0.0353 1.1195 0.193 Uiso 0.414(4) 1 calc GR . P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C7 1.901(5) . ?
Br2 C13 1.901(5) . ?
Br3 C19 1.903(5) . ?
N1 C1 1.434(6) . ?
N1 C2 1.421(6) . ?
N1 C3 1.437(6) . ?
C1 C5 1.409(6) . ?
C1 C9 1.404(6) . ?
C2 C11 1.399(7) . ?
C2 C15 1.402(7) . ?
C3 C17 1.389(7) . ?
C3 C21 1.398(7) . ?
C4 C5 1.521(7) . ?
C4 C21 1.534(7) . ?
C4 C22 1.534(7) . ?
C4 C34 1.552(7) . ?
C5 C6 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(6) . ?
C7 C8 1.378(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(6) . ?
C9 C10 1.519(7) . ?
C10 C11 1.529(7) . ?
C10 C46 1.547(7) . ?
C10 C58 1.548(7) . ?
C11 C12 1.400(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(7) . ?
C13 C14 1.378(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(7) . ?
C15 C16 1.517(7) . ?
C16 C17 1.516(6) . ?
C16 C70 1.529(7) . ?
C16 C82 1.548(7) . ?
C17 C18 1.399(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(7) . ?
C19 C20 1.382(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(7) . ?
C22 C23 1.381(7) . ?
C22 C27 1.388(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(7) . ?
C25 C26 1.390(7) . ?
C25 C28 1.513(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(7) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.477(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.531(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.502(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.510(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.501(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.377(7) . ?
C34 C39 1.386(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(8) . ?
C37 C38 1.371(7) . ?
C37 C40 1.514(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(7) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.506(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.530(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.515(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.516(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.501(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.400(7) . ?
C46 C51 1.382(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(7) . ?
C49 C50 1.377(8) . ?
C49 C52 1.526(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.389(7) . ?
C51 H51 0.9300 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.397(13) . ?
C52 C53B 1.473(9) . ?
C58 C59 1.382(7) . ?
C58 C63 1.373(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.396(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.363(8) . ?
C61 C62 1.398(8) . ?
C61 C64 1.517(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.395(7) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.495(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.539(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.495(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.519(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.505(8) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.390(7) . ?
C70 C75 1.387(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.369(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.398(7) . ?
C73 C74 1.376(7) . ?
C73 C76 1.512(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.397(7) . ?
C75 H75 0.9300 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.515(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.525(7) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.518(7) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.536(7) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.516(8) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.387(7) . ?
C82 C87 1.404(7) . ?
C83 H83 0.9300 . ?
C83 C84 1.396(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.368(7) . ?
C85 C86 1.386(7) . ?
C85 C88 1.526(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.381(7) . ?
C87 H87 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.523(8) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.518(8) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.517(9) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.515(9) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C92 H92D 0.9700 . ?
C92 C93 1.351(13) . ?
C92 C93B 1.35(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.593(16) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.445(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.516(16) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.622(19) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C93B H93D 0.9600 . ?
C93B H93E 0.9600 . ?
C93B H93F 0.9600 . ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C53B C54B 1.533(10) . ?
C54B H54C 0.9700 . ?
C54B H54D 0.9700 . ?
C54B C55B 1.468(10) . ?
C55B H55C 0.9700 . ?
C55B H55D 0.9700 . ?
C55B C56B 1.561(10) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C56B C57B 1.501(10) . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 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
C1 N1 C3 117.9(4) . . ?
C2 N1 C1 117.2(4) . . ?
C2 N1 C3 116.8(4) . . ?
C5 C1 N1 120.2(4) . . ?
C9 C1 N1 119.8(4) . . ?
C9 C1 C5 119.9(4) . . ?
C11 C2 N1 120.4(4) . . ?
C11 C2 C15 118.9(4) . . ?
C15 C2 N1 120.6(4) . . ?
C17 C3 N1 120.0(4) . . ?
C17 C3 C21 120.0(5) . . ?
C21 C3 N1 119.9(4) . . ?
C5 C4 C21 107.1(4) . . ?
C5 C4 C22 111.2(4) . . ?
C5 C4 C34 109.3(4) . . ?
C21 C4 C22 111.1(4) . . ?
C21 C4 C34 104.9(4) . . ?
C22 C4 C34 112.9(4) . . ?
C1 C5 C4 119.7(4) . . ?
C6 C5 C1 118.8(4) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 Br1 119.1(4) . . ?
C6 C7 C8 120.8(5) . . ?
C8 C7 Br1 120.0(4) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C1 C9 C10 117.5(4) . . ?
C8 C9 C1 119.3(5) . . ?
C8 C9 C10 122.1(4) . . ?
C9 C10 C11 106.5(4) . . ?
C9 C10 C46 111.8(4) . . ?
C9 C10 C58 105.9(4) . . ?
C11 C10 C46 111.2(4) . . ?
C11 C10 C58 109.5(4) . . ?
C46 C10 C58 111.7(4) . . ?
C2 C11 C10 118.0(4) . . ?
C2 C11 C12 119.7(5) . . ?
C12 C11 C10 122.1(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 Br2 119.6(4) . . ?
C12 C13 C14 121.2(5) . . ?
C14 C13 Br2 119.1(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C2 C15 C16 118.1(4) . . ?
C14 C15 C2 119.5(5) . . ?
C14 C15 C16 121.3(5) . . ?
C15 C16 C70 113.0(4) . . ?
C15 C16 C82 105.3(4) . . ?
C17 C16 C15 106.6(4) . . ?
C17 C16 C70 110.5(4) . . ?
C17 C16 C82 109.9(4) . . ?
C70 C16 C82 111.2(4) . . ?
C3 C17 C16 120.0(4) . . ?
C3 C17 C18 119.0(5) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 Br3 119.7(4) . . ?
C18 C19 C20 121.2(5) . . ?
C20 C19 Br3 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(5) . . ?
C21 C20 H20 120.4 . . ?
C3 C21 C4 119.7(4) . . ?
C20 C21 C3 119.7(5) . . ?
C20 C21 C4 119.9(4) . . ?
C23 C22 C4 123.7(5) . . ?
C23 C22 C27 117.2(5) . . ?
C27 C22 C4 119.1(4) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.7(5) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 116.8(5) . . ?
C24 C25 C28 123.2(5) . . ?
C26 C25 C28 119.9(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C25 C28 H28A 108.4 . . ?
C25 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C25 115.4(5) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 C30 113.7(5) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C29 115.4(6) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C30 C31 C32 113.7(6) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.7(7) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C4 122.9(5) . . ?
C35 C34 C39 116.6(5) . . ?
C39 C34 C4 120.5(5) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.1(6) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C40 122.1(6) . . ?
C38 C37 C36 116.9(5) . . ?
C38 C37 C40 121.0(5) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(5) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 H39 118.9 . . ?
C38 C39 C34 122.3(5) . . ?
C38 C39 H39 118.9 . . ?
C37 C40 H40A 109.0 . . ?
C37 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C37 112.8(5) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C40 C41 C42 113.3(5) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C41 114.9(5) . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.2(6) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C43 113.5(6) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C10 120.4(5) . . ?
C51 C46 C10 122.5(5) . . ?
C51 C46 C47 117.1(5) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(5) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C52 121.8(6) . . ?
C50 C49 C48 117.2(5) . . ?
C50 C49 C52 121.0(6) . . ?
C49 C50 H50 118.8 . . ?
C49 C50 C51 122.4(6) . . ?
C51 C50 H50 118.8 . . ?
C46 C51 C50 120.4(5) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C49 C52 H52C 107.7 . . ?
C49 C52 H52D 107.7 . . ?
C49 C52 H52A 107.5 . . ?
C49 C52 H52B 107.5 . . ?
H52C C52 H52D 107.1 . . ?
H52A C52 H52B 107.0 . . ?
C53 C52 C49 118.2(8) . . ?
C53 C52 H52C 107.7 . . ?
C53 C52 H52D 107.7 . . ?
C53B C52 C49 119.3(10) . . ?
C53B C52 H52A 107.5 . . ?
C53B C52 H52B 107.5 . . ?
C59 C58 C10 122.3(5) . . ?
C63 C58 C10 119.8(5) . . ?
C63 C58 C59 117.9(5) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.7(5) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C62 117.8(5) . . ?
C60 C61 C64 121.8(6) . . ?
C62 C61 C64 120.2(6) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(6) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 C62 121.5(5) . . ?
C58 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C61 C64 H64A 108.2 . . ?
C61 C64 H64B 108.2 . . ?
H64A C64 H64B 107.3 . . ?
C65 C64 C61 116.5(5) . . ?
C65 C64 H64A 108.2 . . ?
C65 C64 H64B 108.2 . . ?
C64 C65 H65A 109.0 . . ?
C64 C65 H65B 109.0 . . ?
C64 C65 C66 112.8(6) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
C65 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 C65 113.9(6) . . ?
C67 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C68 113.7(5) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 C67 114.3(5) . . ?
C69 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C16 119.5(4) . . ?
C75 C70 C16 123.8(5) . . ?
C75 C70 C71 116.5(5) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 C70 122.2(5) . . ?
C72 C71 H71 118.9 . . ?
C71 C72 H72 119.3 . . ?
C71 C72 C73 121.4(5) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 C76 119.5(5) . . ?
C74 C73 C72 116.9(5) . . ?
C74 C73 C76 123.6(5) . . ?
C73 C74 H74 119.2 . . ?
C73 C74 C75 121.5(5) . . ?
C75 C74 H74 119.2 . . ?
C70 C75 C74 121.4(5) . . ?
C70 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C73 C76 H76A 108.1 . . ?
C73 C76 H76B 108.1 . . ?
C73 C76 C77 116.9(5) . . ?
H76A C76 H76B 107.3 . . ?
C77 C76 H76A 108.1 . . ?
C77 C76 H76B 108.1 . . ?
C76 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 . . ?
C76 C77 C78 112.8(5) . . ?
H77A C77 H77B 107.8 . . ?
C78 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C79 C78 C77 111.9(5) . . ?
C79 C78 H78A 109.2 . . ?
C79 C78 H78B 109.2 . . ?
C78 C79 H79A 108.8 . . ?
C78 C79 H79B 108.8 . . ?
C78 C79 C80 113.8(5) . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
C81 C80 C79 113.2(5) . . ?
C81 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C16 124.2(5) . . ?
C83 C82 C87 116.4(5) . . ?
C87 C82 C16 119.3(5) . . ?
C82 C83 H83 119.4 . . ?
C82 C83 C84 121.2(5) . . ?
C84 C83 H83 119.4 . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.6(5) . . ?
C85 C84 H84 119.2 . . ?
C84 C85 C86 118.2(5) . . ?
C84 C85 C88 123.7(5) . . ?
C86 C85 C88 118.1(5) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.6(5) . . ?
C87 C86 H86 119.7 . . ?
C82 C87 H87 119.0 . . ?
C86 C87 C82 122.0(5) . . ?
C86 C87 H87 119.0 . . ?
C85 C88 H88A 108.2 . . ?
C85 C88 H88B 108.2 . . ?
H88A C88 H88B 107.3 . . ?
C89 C88 C85 116.6(5) . . ?
C89 C88 H88A 108.2 . . ?
C89 C88 H88B 108.2 . . ?
C88 C89 H89A 109.3 . . ?
C88 C89 H89B 109.3 . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 C88 111.7(5) . . ?
C90 C89 H89A 109.3 . . ?
C90 C89 H89B 109.3 . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 C89 114.0(5) . . ?
C91 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
C90 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 C90 114.0(7) . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
C91 C92 H92A 108.0 . . ?
C91 C92 H92B 108.0 . . ?
C91 C92 H92C 107.3 . . ?
C91 C92 H92D 107.3 . . ?
H92A C92 H92B 107.2 . . ?
H92C C92 H92D 106.9 . . ?
C93 C92 C91 117.3(10) . . ?
C93 C92 H92A 108.0 . . ?
C93 C92 H92B 108.0 . . ?
C93B C92 C91 120.3(14) . . ?
C93B C92 H92C 107.3 . . ?
C93B C92 H92D 107.3 . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C52 C53 C54 113.2(11) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 C53 109.5(13) . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
C54 C55 C56 109.6(13) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
C55 C56 C57 107.9(13) . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 H56A 110.1 . . ?
C57 C56 H56B 110.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C93B H93D 109.5 . . ?
C92 C93B H93E 109.5 . . ?
C92 C93B H93F 109.5 . . ?
H93D C93B H93E 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
C52 C53B H53C 109.3 . . ?
C52 C53B H53D 109.3 . . ?
C52 C53B C54B 111.4(15) . . ?
H53C C53B H53D 108.0 . . ?
C54B C53B H53C 109.3 . . ?
C54B C53B H53D 109.3 . . ?
C53B C54B H54C 111.7 . . ?
C53B C54B H54D 111.7 . . ?
H54C C54B H54D 109.5 . . ?
C55B C54B C53B 100.3(16) . . ?
C55B C54B H54C 111.7 . . ?
C55B C54B H54D 111.7 . . ?
C54B C55B H55C 112.2 . . ?
C54B C55B H55D 112.2 . . ?
C54B C55B C56B 97.8(15) . . ?
H55C C55B H55D 109.8 . . ?
C56B C55B H55C 112.2 . . ?
C56B C55B H55D 112.2 . . ?
C55B C56B H56C 110.3 . . ?
C55B C56B H56D 110.3 . . ?
H56C C56B H56D 108.6 . . ?
C57B C56B C55B 107.0(9) . . ?
C57B C56B H56C 110.3 . . ?
C57B C56B H56D 110.3 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 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
Br1 C7 C8 C9 179.1(4) . . . . ?
Br2 C13 C14 C15 -178.6(4) . . . . ?
Br3 C19 C20 C21 -179.2(4) . . . . ?
N1 C1 C5 C4 12.4(7) . . . . ?
N1 C1 C5 C6 -174.7(4) . . . . ?
N1 C1 C9 C8 173.3(4) . . . . ?
N1 C1 C9 C10 -18.4(7) . . . . ?
N1 C2 C11 C10 12.3(7) . . . . ?
N1 C2 C11 C12 -173.1(4) . . . . ?
N1 C2 C15 C14 172.3(4) . . . . ?
N1 C2 C15 C16 -19.5(7) . . . . ?
N1 C3 C17 C16 9.0(7) . . . . ?
N1 C3 C17 C18 -175.2(4) . . . . ?
N1 C3 C21 C4 -16.4(7) . . . . ?
N1 C3 C21 C20 173.3(4) . . . . ?
C1 N1 C2 C11 20.2(7) . . . . ?
C1 N1 C2 C15 -162.9(4) . . . . ?
C1 N1 C3 C17 168.1(4) . . . . ?
C1 N1 C3 C21 -14.3(6) . . . . ?
C1 C5 C6 C7 -0.7(7) . . . . ?
C1 C9 C10 C11 46.3(6) . . . . ?
C1 C9 C10 C46 167.9(4) . . . . ?
C1 C9 C10 C58 -70.2(5) . . . . ?
C2 N1 C1 C5 164.1(4) . . . . ?
C2 N1 C1 C9 -17.1(6) . . . . ?
C2 N1 C3 C17 20.4(6) . . . . ?
C2 N1 C3 C21 -162.1(4) . . . . ?
C2 C11 C12 C13 -2.0(7) . . . . ?
C2 C15 C16 C17 44.0(6) . . . . ?
C2 C15 C16 C70 165.7(4) . . . . ?
C2 C15 C16 C82 -72.7(5) . . . . ?
C3 N1 C1 C5 16.4(6) . . . . ?
C3 N1 C1 C9 -164.7(4) . . . . ?
C3 N1 C2 C11 168.2(4) . . . . ?
C3 N1 C2 C15 -14.9(6) . . . . ?
C3 C17 C18 C19 -0.5(7) . . . . ?
C4 C5 C6 C7 172.1(5) . . . . ?
C4 C22 C23 C24 -177.1(5) . . . . ?
C4 C22 C27 C26 178.0(5) . . . . ?
C4 C34 C35 C36 -175.7(5) . . . . ?
C4 C34 C39 C38 176.7(5) . . . . ?
C5 C1 C9 C8 -7.8(7) . . . . ?
C5 C1 C9 C10 160.4(4) . . . . ?
C5 C4 C21 C3 40.7(6) . . . . ?
C5 C4 C21 C20 -149.1(4) . . . . ?
C5 C4 C22 C23 -126.7(5) . . . . ?
C5 C4 C22 C27 54.6(6) . . . . ?
C5 C4 C34 C35 16.7(7) . . . . ?
C5 C4 C34 C39 -161.4(4) . . . . ?
C5 C6 C7 Br1 179.4(4) . . . . ?
C5 C6 C7 C8 -3.7(8) . . . . ?
C6 C7 C8 C9 2.3(8) . . . . ?
C7 C8 C9 C1 3.5(7) . . . . ?
C7 C8 C9 C10 -164.2(5) . . . . ?
C8 C9 C10 C11 -145.8(5) . . . . ?
C8 C9 C10 C46 -24.2(6) . . . . ?
C8 C9 C10 C58 97.6(5) . . . . ?
C9 C1 C5 C4 -166.5(4) . . . . ?
C9 C1 C5 C6 6.4(7) . . . . ?
C9 C10 C11 C2 -43.4(6) . . . . ?
C9 C10 C11 C12 142.1(5) . . . . ?
C9 C10 C46 C47 -63.3(6) . . . . ?
C9 C10 C46 C51 117.5(5) . . . . ?
C9 C10 C58 C59 130.8(5) . . . . ?
C9 C10 C58 C63 -49.5(6) . . . . ?
C10 C11 C12 C13 172.5(5) . . . . ?
C10 C46 C47 C48 -178.2(5) . . . . ?
C10 C46 C51 C50 179.2(5) . . . . ?
C10 C58 C59 C60 -178.5(5) . . . . ?
C10 C58 C63 C62 179.5(5) . . . . ?
C11 C2 C15 C14 -10.8(7) . . . . ?
C11 C2 C15 C16 157.5(4) . . . . ?
C11 C10 C46 C47 55.6(6) . . . . ?
C11 C10 C46 C51 -123.6(5) . . . . ?
C11 C10 C58 C59 16.3(7) . . . . ?
C11 C10 C58 C63 -164.0(5) . . . . ?
C11 C12 C13 Br2 177.7(4) . . . . ?
C11 C12 C13 C14 -5.4(8) . . . . ?
C12 C13 C14 C15 4.5(8) . . . . ?
C13 C14 C15 C2 3.7(8) . . . . ?
C13 C14 C15 C16 -164.2(5) . . . . ?
C14 C15 C16 C17 -147.9(5) . . . . ?
C14 C15 C16 C70 -26.3(7) . . . . ?
C14 C15 C16 C82 95.4(5) . . . . ?
C15 C2 C11 C10 -164.7(4) . . . . ?
C15 C2 C11 C12 10.0(7) . . . . ?
C15 C16 C17 C3 -39.1(6) . . . . ?
C15 C16 C17 C18 145.1(5) . . . . ?
C15 C16 C70 C71 -57.6(6) . . . . ?
C15 C16 C70 C75 127.4(5) . . . . ?
C15 C16 C82 C83 121.8(5) . . . . ?
C15 C16 C82 C87 -55.9(6) . . . . ?
C16 C17 C18 C19 175.3(4) . . . . ?
C16 C70 C71 C72 -175.3(5) . . . . ?
C16 C70 C75 C74 175.6(5) . . . . ?
C16 C82 C83 C84 -178.2(5) . . . . ?
C16 C82 C87 C86 179.3(4) . . . . ?
C17 C3 C21 C4 161.2(4) . . . . ?
C17 C3 C21 C20 -9.1(7) . . . . ?
C17 C16 C70 C71 61.8(6) . . . . ?
C17 C16 C70 C75 -113.3(5) . . . . ?
C17 C16 C82 C83 7.3(7) . . . . ?
C17 C16 C82 C87 -170.4(4) . . . . ?
C17 C18 C19 Br3 177.4(4) . . . . ?
C17 C18 C19 C20 -4.5(8) . . . . ?
C18 C19 C20 C21 2.6(8) . . . . ?
C19 C20 C21 C3 4.1(7) . . . . ?
C19 C20 C21 C4 -166.1(4) . . . . ?
C21 C3 C17 C16 -168.6(4) . . . . ?
C21 C3 C17 C18 7.3(7) . . . . ?
C21 C4 C5 C1 -38.4(6) . . . . ?
C21 C4 C5 C6 148.8(5) . . . . ?
C21 C4 C22 C23 114.2(5) . . . . ?
C21 C4 C22 C27 -64.6(6) . . . . ?
C21 C4 C34 C35 131.3(5) . . . . ?
C21 C4 C34 C39 -46.9(6) . . . . ?
C22 C4 C5 C1 -160.0(4) . . . . ?
C22 C4 C5 C6 27.3(6) . . . . ?
C22 C4 C21 C3 162.3(4) . . . . ?
C22 C4 C21 C20 -27.4(6) . . . . ?
C22 C4 C34 C35 -107.7(6) . . . . ?
C22 C4 C34 C39 74.2(6) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C23 C22 C27 C26 -0.8(8) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C23 C24 C25 C28 175.5(5) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C24 C25 C28 C29 108.4(7) . . . . ?
C25 C26 C27 C22 -0.4(8) . . . . ?
C25 C28 C29 C30 172.6(6) . . . . ?
C26 C25 C28 C29 -76.3(8) . . . . ?
C27 C22 C23 C24 1.6(8) . . . . ?
C28 C25 C26 C27 -174.8(5) . . . . ?
C28 C29 C30 C31 -77.9(8) . . . . ?
C29 C30 C31 C32 176.4(6) . . . . ?
C30 C31 C32 C33 -179.7(6) . . . . ?
C34 C4 C5 C1 74.6(6) . . . . ?
C34 C4 C5 C6 -98.1(5) . . . . ?
C34 C4 C21 C3 -75.4(5) . . . . ?
C34 C4 C21 C20 94.9(5) . . . . ?
C34 C4 C22 C23 -3.3(7) . . . . ?
C34 C4 C22 C27 178.0(5) . . . . ?
C34 C35 C36 C37 -1.8(10) . . . . ?
C35 C34 C39 C38 -1.5(8) . . . . ?
C35 C36 C37 C38 0.1(10) . . . . ?
C35 C36 C37 C40 178.3(6) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C36 C37 C40 C41 102.7(7) . . . . ?
C37 C38 C39 C34 -0.1(8) . . . . ?
C37 C40 C41 C42 178.9(5) . . . . ?
C38 C37 C40 C41 -79.2(8) . . . . ?
C39 C34 C35 C36 2.5(9) . . . . ?
C40 C37 C38 C39 -177.3(5) . . . . ?
C40 C41 C42 C43 -66.7(8) . . . . ?
C41 C42 C43 C44 -67.9(8) . . . . ?
C42 C43 C44 C45 -176.2(6) . . . . ?
C46 C10 C11 C2 -165.3(4) . . . . ?
C46 C10 C11 C12 20.1(6) . . . . ?
C46 C10 C58 C59 -107.3(5) . . . . ?
C46 C10 C58 C63 72.4(6) . . . . ?
C46 C47 C48 C49 -0.8(8) . . . . ?
C47 C46 C51 C50 0.0(8) . . . . ?
C47 C48 C49 C50 -0.3(9) . . . . ?
C47 C48 C49 C52 178.8(6) . . . . ?
C48 C49 C50 C51 1.4(9) . . . . ?
C48 C49 C52 C53 -132.3(10) . . . . ?
C48 C49 C52 C53B 67.1(16) . . . . ?
C49 C50 C51 C46 -1.2(9) . . . . ?
C49 C52 C53 C54 -167.4(9) . . . . ?
C49 C52 C53B C54B -158.1(14) . . . . ?
C50 C49 C52 C53 46.8(13) . . . . ?
C50 C49 C52 C53B -113.8(14) . . . . ?
C51 C46 C47 C48 1.0(8) . . . . ?
C52 C49 C50 C51 -177.8(6) . . . . ?
C52 C53 C54 C55 174.3(12) . . . . ?
C52 C53B C54B C55B -79(3) . . . . ?
C58 C10 C11 C2 70.8(6) . . . . ?
C58 C10 C11 C12 -103.7(5) . . . . ?
C58 C10 C46 C47 178.2(5) . . . . ?
C58 C10 C46 C51 -1.0(7) . . . . ?
C58 C59 C60 C61 -2.0(8) . . . . ?
C59 C58 C63 C62 -0.8(8) . . . . ?
C59 C60 C61 C62 1.0(9) . . . . ?
C59 C60 C61 C64 176.9(5) . . . . ?
C60 C61 C62 C63 0.0(9) . . . . ?
C60 C61 C64 C65 140.0(6) . . . . ?
C61 C62 C63 C58 -0.1(9) . . . . ?
C61 C64 C65 C66 178.8(5) . . . . ?
C62 C61 C64 C65 -44.2(9) . . . . ?
C63 C58 C59 C60 1.8(8) . . . . ?
C64 C61 C62 C63 -176.0(5) . . . . ?
C64 C65 C66 C67 -178.8(6) . . . . ?
C65 C66 C67 C68 -175.9(5) . . . . ?
C66 C67 C68 C69 176.9(5) . . . . ?
C70 C16 C17 C3 -162.2(4) . . . . ?
C70 C16 C17 C18 22.0(6) . . . . ?
C70 C16 C82 C83 -115.5(5) . . . . ?
C70 C16 C82 C87 66.8(6) . . . . ?
C70 C71 C72 C73 0.0(8) . . . . ?
C71 C70 C75 C74 0.5(7) . . . . ?
C71 C72 C73 C74 -0.7(8) . . . . ?
C71 C72 C73 C76 179.5(5) . . . . ?
C72 C73 C74 C75 1.3(8) . . . . ?
C72 C73 C76 C77 -159.9(5) . . . . ?
C73 C74 C75 C70 -1.2(8) . . . . ?
C73 C76 C77 C78 177.8(5) . . . . ?
C74 C73 C76 C77 20.4(8) . . . . ?
C75 C70 C71 C72 0.1(8) . . . . ?
C76 C73 C74 C75 -179.0(5) . . . . ?
C76 C77 C78 C79 -171.4(5) . . . . ?
C77 C78 C79 C80 -173.6(5) . . . . ?
C78 C79 C80 C81 69.7(7) . . . . ?
C82 C16 C17 C3 74.6(6) . . . . ?
C82 C16 C17 C18 -101.2(5) . . . . ?
C82 C16 C70 C71 -175.8(4) . . . . ?
C82 C16 C70 C75 9.2(7) . . . . ?
C82 C83 C84 C85 -0.8(8) . . . . ?
C83 C82 C87 C86 1.5(7) . . . . ?
C83 C84 C85 C86 0.9(8) . . . . ?
C83 C84 C85 C88 179.9(5) . . . . ?
C84 C85 C86 C87 0.1(8) . . . . ?
C84 C85 C88 C89 -15.7(8) . . . . ?
C85 C86 C87 C82 -1.3(8) . . . . ?
C85 C88 C89 C90 -167.5(5) . . . . ?
C86 C85 C88 C89 163.2(5) . . . . ?
C87 C82 C83 C84 -0.4(7) . . . . ?
C88 C85 C86 C87 -178.9(5) . . . . ?
C88 C89 C90 C91 178.4(5) . . . . ?
C89 C90 C91 C92 -172.5(6) . . . . ?
C90 C91 C92 C93 -179.0(9) . . . . ?
C90 C91 C92 C93B -73.2(17) . . . . ?
C53 C54 C55 C56 -176.2(12) . . . . ?
C54 C55 C56 C57 -163.4(12) . . . . ?
C53B C54B C55B C56B -177.8(19) . . . . ?
C54B C55B C56B C57B 175(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-23
_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 1.170
_oxdiff_exptl_absorpt_empirical_full_min 0.947

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
