#------------------------------------------------------------------------------
#$Date: 2025-06-02 21:20:34 +0300 (Mon, 02 Jun 2025) $
#$Revision: 299904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569018
loop_
_publ_author_name
'Zhang, Shuqing'
'Hao, Aiyou'
'Xing, Pengyao'
_publ_section_title
;
 Solvent-resolved self-assemblies of cholesteryl-cyanostilbene conjugates
 with photo- and thermo-responsiveness.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              9567
_journal_page_last               9576
_journal_paper_doi               10.1039/d3nr01056b
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C42 H55 N3 O2'
_chemical_formula_sum            'C42 H55 N3 O2'
_chemical_formula_weight         633.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.170(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0358(4)
_cell_length_b                   6.2586(2)
_cell_length_c                   36.1603(12)
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.0640
_cell_measurement_theta_min      4.8810
_cell_volume                     3626.51(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00 119.00   1.00    0.25    --   48.42-163.00  85.00   51
  2  ω     34.00 111.00   1.00    1.19    --  106.65-125.00 120.00   77
  3  ω     55.00 138.00   1.00    1.19    --  106.65-163.00  85.00   83
  4  ω     36.00  78.00   1.00    0.25    --   48.42-117.00-124.00   42
  5  ω     74.00 109.00   1.00    1.19    --  106.65-117.00-124.00   35
  6  ω     35.00  93.00   1.00    1.19    --  106.65 -77.00-120.00   58
  7  ω     39.00 104.00   1.00    1.19    --  106.65 -77.00 -90.00   65
  8  ω     94.00 120.00   1.00    1.19    --  106.65  38.00  60.00   26
  9  ω    128.00 178.00   1.00    1.19    --  106.65  38.00  60.00   50
 10  ω     92.00 178.00   1.00    1.19    --  106.65  57.00  30.00   86
 11  ω     27.00 121.00   1.00    0.25    --   48.42  77.00 150.00   94
 12  ω     71.00  96.00   1.00    0.25    --   48.42 163.00 112.00   25
 13  ω     88.00 113.00   1.00    1.19    --  106.65 163.00 112.00   25
 14  ω     95.00 178.00   1.00    1.19    --  106.65 125.00 150.00   83
 15  ω    100.00 178.00   1.00    1.19    --  106.65 125.00 -90.00   78
 16  ω    101.00 163.00   1.00    1.19    --  106.65 117.00 -37.00   62
 17  ω    -75.00 -50.00   1.00    1.19    --  -91.75 117.00 -37.00   25
 18  ω    -96.00 -70.00   1.00    1.19    --  -91.75 163.00 112.00   26
 19  ω    -96.00 -71.00   1.00    0.25    --  -48.42 163.00 112.00   25
 20  ω    -51.00  -9.00   1.00    0.25    --  -48.42 117.00 -37.00   42
 21  ω    -66.00 -19.00   1.00    1.19    --  -91.75  57.00 120.00   47
 22  ω    -44.00 -19.00   1.00    1.19    --  -91.75  77.00 150.00   25
 23  ω   -105.00 -48.00   1.00    1.19    --  -91.75  77.00 150.00   57
 24  ω    -65.00 -19.00   1.00    1.19    --  -91.75  57.00 -30.00   46
 25  ω    -44.00 -19.00   1.00    1.19    --  -91.75  57.00-120.00   25
 26  ω   -121.00 -27.00   1.00    0.25    --  -48.42 -77.00-120.00   94
 27  ω   -113.00 -78.00   1.00    1.19    --  -91.75-117.00-124.00   35
 28  ω   -154.00 -98.00   1.00    1.19    --  -91.75 -99.00   0.00   56
 29  ω   -126.00 -98.00   1.00    1.19    --  -91.75-163.00  85.00   28
 30  ω   -105.00 -48.00   1.00    0.25    --  -48.42-163.00  85.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0069514000
_diffrn_orient_matrix_UB_12      -0.0379580000
_diffrn_orient_matrix_UB_13      -0.0420948000
_diffrn_orient_matrix_UB_21      -0.0151264000
_diffrn_orient_matrix_UB_22      0.2405412000
_diffrn_orient_matrix_UB_23      -0.0062912000
_diffrn_orient_matrix_UB_31      0.0946969000
_diffrn_orient_matrix_UB_32      0.0358605000
_diffrn_orient_matrix_UB_33      -0.0024571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            39202
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.491
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 2384 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         14098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1032
_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)+(0.1973P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2496
_refine_ls_wR_factor_ref         0.3157
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                7970
_reflns_number_total             14098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nr01056b2.cif
_cod_data_source_block           20220916zsq_auto
_cod_depositor_comments
;
          Adding full bibliography for 1569018.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C84 H110 N6 O4'
_cod_original_formula_weight         1267.77
_cod_original_formula_moiety         '2(C42 H55 N3 O2)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3626.50(19)
_cod_database_code               1569018
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CNO
_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.
;
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.984
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C49(H49), C48(H48), C17(H17), C54(H54), C7(H7), C1(H1), C64(H64),
 C14(H14), C61(H61), C65(H65), C18(H18), C69(H69), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C8(H8A,H8B), C50(H50A,H50B), C55(H55A,H55B),
 C53(H53A,H53B), C56(H56A,H56B), C58(H58A,H58B), C9(H9A,H9B), C11(H11A,H11B),
 C63(H63A,H63B), C59(H59A,H59B), C12(H12A,H12B), C62(H62A,H62B), C16(H16A,H16B),
  C68(H68A,H68B), C15(H15A,H15B), C66(H66A,H66B), C21(H21A,H21B), C19(H19A,
 H19B), C20(H20A,H20B), C67(H67A,H67B)
2.c Aromatic/amide H refined with riding coordinates:
 N77(H77), N30(H30), C83(H83), C37(H37), C81(H81), C36(H36), C90(H90),
 C80(H80), C84(H84), C33(H33), C34(H34), C43(H43), C88(H88), C41(H41), C45(H45),
  C92(H92), C46(H46), C94(H94), C93(H93), C47(H47), C51(H51), C4(H4)
2.d Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C73(H73A,H73B,
 H73C), C72(H72A,H72B,H72C), C25(H25A,H25B,H25C), C71(H71A,H71B,H71C), C70(H70A,
 H70B,H70C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_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 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.517
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O27 O 0.2518(3) -0.2113(8) 0.83070(14) 0.0327(11) Uani 1 1 d . . . . .
O74 O 0.7516(3) 1.2875(8) 0.83063(14) 0.0343(12) Uani 1 1 d . . . . .
O29 O 0.1917(3) -0.5143(8) 0.80779(14) 0.0331(11) Uani 1 1 d . . . . .
O76 O 0.6953(3) 0.9819(8) 0.80843(15) 0.0351(11) Uani 1 1 d . . . . .
N77 N 0.6674(3) 1.1114(10) 0.86579(17) 0.0295(13) Uani 1 1 d . . . . .
H77 H 0.684134 1.210289 0.881698 0.035 Uiso 1 1 calc R U . . .
N89 N 0.2332(3) -0.0499(10) 0.91775(18) 0.0325(13) Uani 1 1 d . . . . .
N30 N 0.1665(3) -0.3864(10) 0.86572(17) 0.0290(13) Uani 1 1 d . . . . .
H30 H 0.183870 -0.288493 0.881685 0.035 Uiso 1 1 calc R U . . .
N42 N -0.2667(4) -1.5478(10) 0.91764(18) 0.0333(14) Uani 1 1 d . . . . .
C75 C 0.7040(4) 1.1123(11) 0.8325(2) 0.0254(14) Uani 1 1 d . . . . .
C32 C 0.1047(4) -0.5264(11) 0.8776(2) 0.0259(14) Uani 1 1 d . . . . .
C28 C 0.2026(4) -0.3850(11) 0.8322(2) 0.0270(14) Uani 1 1 d . . . . .
C2 C 0.4628(4) 0.2696(11) 0.7035(2) 0.0287(15) Uani 1 1 d . . . . .
H2 H 0.490575 0.377691 0.720148 0.034 Uiso 1 1 calc R U . . .
C79 C 0.6059(4) 0.9704(11) 0.8776(2) 0.0264(14) Uani 1 1 d . . . . .
C49 C 0.9562(4) 1.8085(12) 0.7058(2) 0.0315(15) Uani 1 1 d . . . . .
H49 H 0.973742 1.923158 0.723698 0.038 Uiso 1 1 calc R U . . .
C82 C 0.4829(4) 0.7076(11) 0.9072(2) 0.0266(14) Uani 1 1 d . . . . .
C38 C -0.0832(4) -0.9253(10) 0.9234(2) 0.0267(14) Uani 1 1 d . . . . .
C35 C -0.0180(4) -0.7919(11) 0.9073(2) 0.0264(14) Uani 1 1 d . . . . .
C91 C 0.3042(4) 0.2906(11) 0.91968(19) 0.0254(14) Uani 1 1 d . . . . .
C83 C 0.5299(4) 0.6388(11) 0.8775(2) 0.0286(15) Uani 1 1 d . . . . .
H83 H 0.520018 0.501084 0.867237 0.034 Uiso 1 1 calc R U . . .
C44 C -0.1957(4) -1.2079(11) 0.91979(19) 0.0261(14) Uani 1 1 d . . . . .
C85 C 0.4167(4) 0.5729(11) 0.9232(2) 0.0286(15) Uani 1 1 d . . . . .
C37 C 0.0903(4) -0.7307(10) 0.8631(2) 0.0267(14) Uani 1 1 d . . . . .
H37 H 0.122654 -0.781573 0.843455 0.032 Uiso 1 1 calc R U . . .
C81 C 0.4999(4) 0.9101(11) 0.9219(2) 0.0311(16) Uani 1 1 d . . . . .
H81 H 0.469620 0.959627 0.942341 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0288(4) -0.8587(11) 0.8773(2) 0.0276(14) Uani 1 1 d . . . . .
H36 H 0.017910 -0.994829 0.866472 0.033 Uiso 1 1 calc R U . . .
C90 C 0.2909(4) 0.0855(11) 0.9054(2) 0.0305(15) Uani 1 1 d . . . . .
H90 H 0.324460 0.039251 0.885867 0.037 Uiso 1 1 calc R U . . .
C80 C 0.5594(4) 1.0378(11) 0.9074(2) 0.0310(15) Uani 1 1 d . . . . .
H80 H 0.569515 1.175308 0.917724 0.037 Uiso 1 1 calc R U . . .
C84 C 0.5908(4) 0.7690(11) 0.8629(2) 0.0296(15) Uani 1 1 d . . . . .
H84 H 0.622072 0.719583 0.842852 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0590(4) -0.4580(11) 0.9073(2) 0.0292(15) Uani 1 1 d . . . . .
H33 H 0.069140 -0.320615 0.917711 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0014(4) -0.5895(11) 0.9219(2) 0.0282(15) Uani 1 1 d . . . . .
H34 H -0.032024 -0.540506 0.942230 0.034 Uiso 1 1 calc R U . . .
C43 C -0.2099(4) -1.4137(11) 0.9056(2) 0.0295(15) Uani 1 1 d . . . . .
H43 H -0.176408 -1.460236 0.886058 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3706(4) 0.3201(12) 0.6997(2) 0.0302(15) Uani 1 1 d . . . . .
H3A H 0.363396 0.476076 0.696201 0.036 Uiso 1 1 calc R U . . .
H3B H 0.346656 0.248215 0.677294 0.036 Uiso 1 1 calc R U . . .
C88 C 0.3714(4) 0.4235(11) 0.9049(2) 0.0286(15) Uani 1 1 d . . . . .
H88 H 0.383895 0.400827 0.879702 0.034 Uiso 1 1 calc R U . . .
C41 C -0.1293(4) -1.0739(11) 0.9051(2) 0.0287(15) Uani 1 1 d . . . . .
H41 H -0.117565 -1.094535 0.879784 0.034 Uiso 1 1 calc R U . . .
C57 C 0.9365(4) 1.5556(11) 0.7609(2) 0.0305(16) Uani 1 1 d . . . . .
N40 N -0.0996(5) -0.8507(13) 0.9931(2) 0.0515(19) Uani 1 1 d . . . . .
C45 C -0.2487(4) -1.1393(12) 0.9469(2) 0.0329(16) Uani 1 1 d . . . . .
H45 H -0.244551 -0.998037 0.956438 0.039 Uiso 1 1 calc R U . . .
C52 C 0.8453(4) 1.6284(12) 0.7583(2) 0.0303(15) Uani 1 1 d . . . . .
C48 C 0.9783(4) 1.5912(11) 0.7235(2) 0.0286(15) Uani 1 1 d . . . . .
H48 H 0.955276 1.479367 0.706226 0.034 Uiso 1 1 calc R U . . .
N87 N 0.4003(5) 0.6491(13) 0.9927(2) 0.054(2) Uani 1 1 d . . . . .
C5 C 0.3526(4) 0.1181(11) 0.7588(2) 0.0276(14) Uani 1 1 d . . . . .
C39 C -0.0951(4) -0.8862(12) 0.9626(2) 0.0334(16) Uani 1 1 d . . . . .
C6 C 0.2994(4) 0.0618(12) 0.7911(2) 0.0328(16) Uani 1 1 d . . . . .
H6A H 0.241962 0.115635 0.786259 0.039 Uiso 1 1 calc R U . . .
H6B H 0.322401 0.131948 0.813781 0.039 Uiso 1 1 calc R U . . .
C92 C 0.2509(4) 0.3614(12) 0.9466(2) 0.0328(16) Uani 1 1 d . . . . .
H92 H 0.255360 0.503121 0.955897 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4405(4) 0.0244(11) 0.7592(2) 0.0277(14) Uani 1 1 d . . . . .
C46 C -0.3074(4) -1.2794(12) 0.9599(2) 0.0331(16) Uani 1 1 d . . . . .
H46 H -0.343022 -1.236295 0.978935 0.040 Uiso 1 1 calc R U . . .
C86 C 0.4051(4) 0.6140(12) 0.9622(2) 0.0344(16) Uani 1 1 d . . . . .
C94 C 0.1855(4) 0.0204(12) 0.9451(2) 0.0332(16) Uani 1 1 d . . . . .
H94 H 0.145586 -0.074516 0.954846 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3838(4) -0.2681(12) 0.8021(2) 0.0334(16) Uani 1 1 d . . . . .
H8A H 0.380901 -0.424797 0.805504 0.040 Uiso 1 1 calc R U . . .
H8B H 0.411285 -0.205595 0.824566 0.040 Uiso 1 1 calc R U . . .
C78 C 0.9819(5) 1.6819(13) 0.7922(2) 0.0347(17) Uani 1 1 d . . . . .
H78A H 0.993704 1.826836 0.783581 0.052 Uiso 1 1 calc R U . . .
H78B H 1.034445 1.610005 0.799241 0.052 Uiso 1 1 calc R U . . .
H78C H 0.946532 1.689178 0.813676 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5026(4) 0.2780(12) 0.6655(2) 0.0319(16) Uani 1 1 d . . . . .
H17 H 0.473388 0.165725 0.650194 0.038 Uiso 1 1 calc R U . . .
C93 C 0.1918(4) 0.2240(13) 0.9597(2) 0.0344(16) Uani 1 1 d . . . . .
H93 H 0.155748 0.268683 0.978445 0.041 Uiso 1 1 calc R U . . .
C54 C 0.7960(4) 1.3245(12) 0.7966(2) 0.0320(16) Uani 1 1 d . . . . .
H54 H 0.768804 1.243693 0.775521 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2970(4) -0.1788(12) 0.7970(2) 0.0322(16) Uani 1 1 d . . . . .
H7 H 0.266985 -0.249927 0.775581 0.039 Uiso 1 1 calc R U . . .
C47 C -0.3141(4) -1.4812(12) 0.9451(2) 0.0323(16) Uani 1 1 d . . . . .
H47 H -0.353835 -1.577077 0.954735 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8629(4) 1.8269(14) 0.6985(2) 0.0376(17) Uani 1 1 d . . . . .
H50A H 0.848292 1.978559 0.693935 0.045 Uiso 1 1 calc R U . . .
H50B H 0.846810 1.744765 0.675974 0.045 Uiso 1 1 calc R U . . .
C55 C 0.8857(5) 1.2525(12) 0.8029(2) 0.0379(18) Uani 1 1 d . . . . .
H55A H 0.887507 1.095654 0.806310 0.046 Uiso 1 1 calc R U . . .
H55B H 0.909806 1.320158 0.825614 0.046 Uiso 1 1 calc R U . . .
C53 C 0.7912(4) 1.5625(12) 0.7894(2) 0.0349(17) Uani 1 1 d . . . . .
H53A H 0.732587 1.602469 0.783110 0.042 Uiso 1 1 calc R U . . .
H53B H 0.809062 1.640393 0.812125 0.042 Uiso 1 1 calc R U . . .
C1 C 0.4773(4) 0.0451(12) 0.7201(2) 0.0302(15) Uani 1 1 d . . . . .
H1 H 0.444718 -0.055944 0.703668 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5962(4) 0.2227(13) 0.6649(2) 0.0357(17) Uani 1 1 d . . . . .
C56 C 0.9371(5) 1.3142(13) 0.7699(2) 0.0366(17) Uani 1 1 d . . . . .
H56A H 0.915530 1.235119 0.747882 0.044 Uiso 1 1 calc R U . . .
H56B H 0.995563 1.268470 0.774941 0.044 Uiso 1 1 calc R U . . .
C60 C 1.0991(4) 1.8284(12) 0.6759(2) 0.0349(17) Uani 1 1 d . . . . .
C51 C 0.8144(4) 1.7452(13) 0.7304(2) 0.0369(17) Uani 1 1 d . . . . .
H51 H 0.756802 1.780266 0.730608 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3234(4) 0.2509(11) 0.7326(2) 0.0313(16) Uani 1 1 d . . . . .
H4 H 0.268571 0.305682 0.734913 0.038 Uiso 1 1 calc R U . . .
C58 C 1.0735(4) 1.5568(13) 0.7262(2) 0.0380(18) Uani 1 1 d . . . . .
H58A H 1.097696 1.649973 0.745954 0.046 Uiso 1 1 calc R U . . .
H58B H 1.085022 1.406827 0.733411 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4355(5) -0.2172(12) 0.7683(2) 0.0354(17) Uani 1 1 d . . . . .
H9A H 0.410836 -0.293199 0.746538 0.042 Uiso 1 1 calc R U . . .
H9B H 0.492817 -0.272595 0.772842 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4940(5) 0.1393(14) 0.7893(2) 0.0395(18) Uani 1 1 d . . . . .
H31A H 0.547714 0.065992 0.792693 0.059 Uiso 1 1 calc R U . . .
H31B H 0.464847 0.137696 0.812658 0.059 Uiso 1 1 calc R U . . .
H31C H 0.503414 0.287489 0.781772 0.059 Uiso 1 1 calc R U . . .
C64 C 1.0032(4) 1.8420(13) 0.6703(2) 0.0359(17) Uani 1 1 d . . . . .
H64 H 0.986336 1.722139 0.653368 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5697(4) -0.0254(15) 0.7186(2) 0.0417(19) Uani 1 1 d . . . . .
H11A H 0.574294 -0.176577 0.726457 0.050 Uiso 1 1 calc R U . . .
H11B H 0.603530 0.061320 0.736503 0.050 Uiso 1 1 calc R U . . .
C63 C 0.9880(5) 2.0469(15) 0.6487(2) 0.043(2) Uani 1 1 d . . . . .
H63A H 0.987369 2.172151 0.665358 0.052 Uiso 1 1 calc R U . . .
H63B H 0.934444 2.040591 0.634152 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6092(5) 0.2523(13) 0.6222(3) 0.0405(19) Uani 1 1 d . . . . .
H14 H 0.575956 0.138274 0.609054 0.049 Uiso 1 1 calc R U . . .
C61 C 1.1259(5) 1.8855(13) 0.6364(2) 0.0370(17) Uani 1 1 d . . . . .
H61 H 1.115206 1.756065 0.620692 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6503(5) 0.3773(15) 0.6879(3) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.647377 0.519690 0.676693 0.067 Uiso 1 1 calc R U . . .
H26B H 0.708234 0.327238 0.688752 0.067 Uiso 1 1 calc R U . . .
H26C H 0.630000 0.384104 0.713125 0.067 Uiso 1 1 calc R U . . .
C59 C 1.1168(5) 1.6041(14) 0.6903(3) 0.0416(19) Uani 1 1 d . . . . .
H59A H 1.177818 1.586370 0.694455 0.050 Uiso 1 1 calc R U . . .
H59B H 1.097994 1.499206 0.671225 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6067(5) -0.0022(14) 0.6798(2) 0.0410(19) Uani 1 1 d . . . . .
H12A H 0.666735 -0.038902 0.681306 0.049 Uiso 1 1 calc R U . . .
H12B H 0.578359 -0.103749 0.662451 0.049 Uiso 1 1 calc R U . . .
C62 C 1.0632(5) 2.0577(15) 0.6228(3) 0.043(2) Uani 1 1 d . . . . .
H62A H 1.044404 2.029240 0.596817 0.052 Uiso 1 1 calc R U . . .
H62B H 1.089292 2.200924 0.624000 0.052 Uiso 1 1 calc R U . . .
C65 C 1.2163(4) 1.9533(14) 0.6305(2) 0.0395(17) Uani 1 1 d . . . . .
H65 H 1.226042 2.091141 0.643978 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4928(5) 0.4846(14) 0.6435(2) 0.0410(19) Uani 1 1 d . . . . .
H16A H 0.501126 0.610855 0.659673 0.049 Uiso 1 1 calc R U . . .
H16B H 0.436861 0.493292 0.630990 0.049 Uiso 1 1 calc R U . . .
C73 C 1.1342(5) 1.9979(13) 0.7030(3) 0.044(2) Uani 1 1 d . . . . .
H73A H 1.124278 2.140575 0.692558 0.066 Uiso 1 1 calc R U . . .
H73B H 1.194367 1.975590 0.707096 0.066 Uiso 1 1 calc R U . . .
H73C H 1.106488 1.985654 0.726574 0.066 Uiso 1 1 calc R U . . .
C68 C 1.3199(6) 2.1676(17) 0.5404(3) 0.054(2) Uani 1 1 d . . . . .
H68A H 1.330493 2.027582 0.528698 0.065 Uiso 1 1 calc R U . . .
H68B H 1.267473 2.224685 0.528917 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5621(5) 0.4702(16) 0.6148(3) 0.048(2) Uani 1 1 d . . . . .
H15A H 0.601235 0.591809 0.617814 0.058 Uiso 1 1 calc R U . . .
H15B H 0.537280 0.473312 0.589291 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6974(5) 0.2460(15) 0.6069(3) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.732781 0.350072 0.621429 0.054 Uiso 1 1 calc R U . . .
C66 C 1.2296(5) 1.9953(16) 0.5886(2) 0.046(2) Uani 1 1 d . . . . .
H66A H 1.234763 1.856206 0.575852 0.055 Uiso 1 1 calc R U . . .
H66B H 1.179574 2.068219 0.577819 0.055 Uiso 1 1 calc R U . . .
C69 C 1.3898(6) 2.3163(16) 0.5311(3) 0.052(2) Uani 1 1 d . . . . .
H69 H 1.440810 2.271405 0.545830 0.063 Uiso 1 1 calc R U . . .
C72 C 1.2813(5) 1.7938(16) 0.6452(3) 0.052(2) Uani 1 1 d . . . . .
H72A H 1.284421 1.799169 0.672256 0.077 Uiso 1 1 calc R U . . .
H72B H 1.335850 1.830026 0.635560 0.077 Uiso 1 1 calc R U . . .
H72C H 1.265398 1.649458 0.637063 0.077 Uiso 1 1 calc R U . . .
C21 C 0.8447(6) 0.453(2) 0.5632(3) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.824295 0.602137 0.562168 0.075 Uiso 1 1 calc R U . . .
H21B H 0.854680 0.415282 0.589628 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6950(6) 0.3177(18) 0.5663(3) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.653408 0.228789 0.552463 0.066 Uiso 1 1 calc R U . . .
H19B H 0.674814 0.467207 0.565210 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7766(5) 0.3061(17) 0.5467(3) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.766202 0.344530 0.520357 0.062 Uiso 1 1 calc R U . . .
H20B H 0.797123 0.156953 0.547567 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9273(6) 0.440(2) 0.5438(3) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.943844 0.286627 0.542494 0.081 Uiso 1 1 calc R U . . .
C25 C 0.7371(6) 0.0258(18) 0.6114(3) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.735971 -0.017992 0.637420 0.090 Uiso 1 1 calc R U . . .
H25B H 0.794996 0.031438 0.603751 0.090 Uiso 1 1 calc R U . . .
H25C H 0.705774 -0.077638 0.596010 0.090 Uiso 1 1 calc R U . . .
C67 C 1.3064(6) 2.1304(17) 0.5810(3) 0.052(2) Uani 1 1 d . . . . .
H67A H 1.300783 2.270509 0.593334 0.062 Uiso 1 1 calc R U . . .
H67B H 1.356328 2.058779 0.592104 0.062 Uiso 1 1 calc R U . . .
C71 C 1.4089(7) 2.300(2) 0.4899(3) 0.069(3) Uani 1 1 d . . . . .
H71A H 1.420441 2.150772 0.483641 0.104 Uiso 1 1 calc R U . . .
H71B H 1.457790 2.387893 0.484869 0.104 Uiso 1 1 calc R U . . .
H71C H 1.360789 2.350891 0.474882 0.104 Uiso 1 1 calc R U . . .
C70 C 1.3711(7) 2.5463(16) 0.5407(4) 0.065(3) Uani 1 1 d . . . . .
H70A H 1.319986 2.592214 0.527318 0.098 Uiso 1 1 calc R U . . .
H70B H 1.417699 2.637232 0.533750 0.098 Uiso 1 1 calc R U . . .
H70C H 1.363569 2.558356 0.567437 0.098 Uiso 1 1 calc R U . . .
C24 C 0.9186(8) 0.524(3) 0.5047(3) 0.103(6) Uani 1 1 d . . . . .
H24A H 0.880508 0.431947 0.490090 0.154 Uiso 1 1 calc R U . . .
H24B H 0.973412 0.525091 0.493593 0.154 Uiso 1 1 calc R U . . .
H24C H 0.896242 0.669847 0.505004 0.154 Uiso 1 1 calc R U . . .
C23 C 0.9949(7) 0.558(3) 0.5653(4) 0.088(4) Uani 1 1 d . . . . .
H23A H 0.982467 0.711453 0.565132 0.132 Uiso 1 1 calc R U . . .
H23B H 1.048599 0.533329 0.554022 0.132 Uiso 1 1 calc R U . . .
H23C H 0.997610 0.506272 0.590930 0.132 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C28 O27 C7 117.3(6) . . ?
C75 O74 C54 117.9(6) . . ?
C75 N77 H77 116.4 . . ?
C75 N77 C79 127.2(6) . . ?
C79 N77 H77 116.4 . . ?
C90 N89 C94 117.1(6) . . ?
C32 N30 H30 116.4 . . ?
C28 N30 H30 116.4 . . ?
C28 N30 C32 127.3(6) . . ?
C43 N42 C47 117.6(6) . . ?
O74 C75 N77 108.2(6) . . ?
O76 C75 O74 125.0(6) . . ?
O76 C75 N77 126.8(6) . . ?
C37 C32 N30 124.4(6) . . ?
C33 C32 N30 116.3(6) . . ?
C33 C32 C37 119.2(6) . . ?
O27 C28 N30 108.1(6) . . ?
O29 C28 O27 125.5(6) . . ?
O29 C28 N30 126.3(6) . . ?
C3 C2 H2 109.0 . . ?
C3 C2 C17 110.4(6) . . ?
C3 C2 C1 111.0(6) . . ?
C17 C2 H2 109.0 . . ?
C17 C2 C1 108.5(6) . . ?
C1 C2 H2 109.0 . . ?
C80 C79 N77 116.5(6) . . ?
C84 C79 N77 124.9(6) . . ?
C84 C79 C80 118.6(6) . . ?
C48 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C50 C49 C48 110.5(6) . . ?
C50 C49 C64 111.1(6) . . ?
C64 C49 H49 108.0 . . ?
C64 C49 C48 111.0(6) . . ?
C83 C82 C85 122.3(6) . . ?
C81 C82 C83 117.9(6) . . ?
C81 C82 C85 119.7(6) . . ?
C41 C38 C35 125.4(7) . . ?
C41 C38 C39 120.3(6) . . ?
C39 C38 C35 114.3(6) . . ?
C36 C35 C38 123.0(6) . . ?
C34 C35 C38 119.4(6) . . ?
C34 C35 C36 117.7(6) . . ?
C90 C91 C88 119.1(6) . . ?
C92 C91 C90 117.5(6) . . ?
C92 C91 C88 123.4(6) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 C82 121.1(6) . . ?
C84 C83 H83 119.5 . . ?
C43 C44 C41 120.1(6) . . ?
C45 C44 C43 116.6(6) . . ?
C45 C44 C41 123.3(6) . . ?
C88 C85 C82 125.6(7) . . ?
C88 C85 C86 121.1(6) . . ?
C86 C85 C82 113.3(6) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C82 C81 H81 119.6 . . ?
C80 C81 C82 120.8(7) . . ?
C80 C81 H81 119.6 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.5(6) . . ?
C37 C36 H36 119.3 . . ?
N89 C90 C91 123.7(7) . . ?
N89 C90 H90 118.1 . . ?
C91 C90 H90 118.1 . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.4(7) . . ?
C81 C80 H80 119.3 . . ?
C79 C84 C83 120.2(6) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.3(6) . . ?
C33 C34 H34 119.4 . . ?
N42 C43 C44 124.5(7) . . ?
N42 C43 H43 117.7 . . ?
C44 C43 H43 117.7 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.8(6) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C91 C88 H88 116.5 . . ?
C85 C88 C91 126.9(7) . . ?
C85 C88 H88 116.5 . . ?
C38 C41 C44 127.4(7) . . ?
C38 C41 H41 116.3 . . ?
C44 C41 H41 116.3 . . ?
C52 C57 C48 110.3(6) . . ?
C52 C57 C78 108.5(6) . . ?
C52 C57 C56 107.6(6) . . ?
C78 C57 C48 111.0(6) . . ?
C78 C57 C56 110.4(7) . . ?
C56 C57 C48 108.9(6) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(7) . . ?
C46 C45 H45 120.5 . . ?
C53 C52 C57 116.6(6) . . ?
C51 C52 C57 122.7(6) . . ?
C51 C52 C53 120.7(6) . . ?
C49 C48 C57 113.0(6) . . ?
C49 C48 H48 106.5 . . ?
C49 C48 C58 111.2(6) . . ?
C57 C48 H48 106.5 . . ?
C58 C48 C57 112.7(6) . . ?
C58 C48 H48 106.5 . . ?
C6 C5 C10 116.8(6) . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 C10 123.1(6) . . ?
N40 C39 C38 175.8(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.9(6) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C91 C92 H92 120.3 . . ?
C93 C92 C91 119.3(7) . . ?
C93 C92 H92 120.3 . . ?
C5 C10 C1 109.9(6) . . ?
C5 C10 C9 108.8(5) . . ?
C5 C10 C31 108.5(6) . . ?
C9 C10 C1 107.3(6) . . ?
C31 C10 C1 112.6(6) . . ?
C31 C10 C9 109.7(6) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.7(7) . . ?
C47 C46 H46 120.1 . . ?
N87 C86 C85 176.4(8) . . ?
N89 C94 H94 118.5 . . ?
N89 C94 C93 123.1(6) . . ?
C93 C94 H94 118.5 . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.5(6) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C57 C78 H78A 109.5 . . ?
C57 C78 H78B 109.5 . . ?
C57 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C2 C17 H17 105.6 . . ?
C2 C17 C13 116.3(6) . . ?
C13 C17 H17 105.6 . . ?
C16 C17 C2 117.3(6) . . ?
C16 C17 H17 105.6 . . ?
C16 C17 C13 105.3(6) . . ?
C92 C93 C94 119.2(7) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
O74 C54 H54 110.4 . . ?
O74 C54 C55 108.4(6) . . ?
O74 C54 C53 106.1(6) . . ?
C55 C54 H54 110.4 . . ?
C53 C54 H54 110.4 . . ?
C53 C54 C55 111.1(6) . . ?
O27 C7 C6 105.8(6) . . ?
O27 C7 C8 109.4(6) . . ?
O27 C7 H7 110.2 . . ?
C6 C7 H7 110.2 . . ?
C8 C7 C6 110.9(6) . . ?
C8 C7 H7 110.2 . . ?
N42 C47 C46 122.4(6) . . ?
N42 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 C49 112.1(6) . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C54 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C54 C55 C56 110.2(6) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C52 C53 C54 111.8(6) . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C2 C1 C10 111.9(6) . . ?
C2 C1 H1 106.2 . . ?
C2 C1 C11 112.1(6) . . ?
C10 C1 H1 106.2 . . ?
C11 C1 C10 113.7(6) . . ?
C11 C1 H1 106.2 . . ?
C17 C13 C14 98.8(6) . . ?
C26 C13 C17 112.6(7) . . ?
C26 C13 C14 111.5(6) . . ?
C12 C13 C17 107.4(6) . . ?
C12 C13 C14 116.1(7) . . ?
C12 C13 C26 110.0(7) . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C55 C56 C57 114.4(6) . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C64 C60 C61 100.2(6) . . ?
C59 C60 C64 105.5(6) . . ?
C59 C60 C61 118.2(7) . . ?
C59 C60 C73 111.1(7) . . ?
C73 C60 C64 112.6(6) . . ?
C73 C60 C61 108.7(6) . . ?
C52 C51 C50 125.5(7) . . ?
C52 C51 H51 117.2 . . ?
C50 C51 H51 117.2 . . ?
C3 C4 H4 117.6 . . ?
C5 C4 C3 124.9(6) . . ?
C5 C4 H4 117.6 . . ?
C48 C58 H58A 108.8 . . ?
C48 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C59 C58 C48 113.7(7) . . ?
C59 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 C10 113.9(6) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C31 H31A 109.5 . . ?
C10 C31 H31B 109.5 . . ?
C10 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C49 C64 C60 113.8(6) . . ?
C49 C64 H64 106.4 . . ?
C60 C64 H64 106.4 . . ?
C63 C64 C49 118.4(7) . . ?
C63 C64 C60 104.6(6) . . ?
C63 C64 H64 106.4 . . ?
C1 C11 H11A 108.8 . . ?
C1 C11 H11B 108.8 . . ?
C1 C11 C12 113.7(6) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C64 C63 C62 103.6(6) . . ?
H63A C63 H63B 109.0 . . ?
C62 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
C13 C14 H14 107.0 . . ?
C15 C14 C13 100.8(7) . . ?
C15 C14 H14 107.0 . . ?
C18 C14 C13 120.5(7) . . ?
C18 C14 H14 107.0 . . ?
C18 C14 C15 113.7(6) . . ?
C60 C61 H61 106.8 . . ?
C62 C61 C60 104.8(6) . . ?
C62 C61 H61 106.8 . . ?
C65 C61 C60 119.2(6) . . ?
C65 C61 H61 106.8 . . ?
C65 C61 C62 111.8(6) . . ?
C13 C26 H26A 109.5 . . ?
C13 C26 H26B 109.5 . . ?
C13 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C60 C59 C58 112.6(7) . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C13 C12 C11 111.5(7) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C63 C62 H62A 110.4 . . ?
C63 C62 H62B 110.4 . . ?
C61 C62 C63 106.7(6) . . ?
C61 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C61 C65 H65 107.6 . . ?
C61 C65 C66 110.3(6) . . ?
C66 C65 H65 107.6 . . ?
C72 C65 C61 114.1(7) . . ?
C72 C65 H65 107.6 . . ?
C72 C65 C66 109.3(7) . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C17 C16 C15 103.8(7) . . ?
H16A C16 H16B 109.0 . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C60 C73 H73A 109.5 . . ?
C60 C73 H73B 109.5 . . ?
C60 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H68A C68 H68B 107.3 . . ?
C69 C68 H68A 108.1 . . ?
C69 C68 H68B 108.1 . . ?
C69 C68 C67 116.6(8) . . ?
C67 C68 H68A 108.1 . . ?
C67 C68 H68B 108.1 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C16 C15 C14 106.7(7) . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C14 C18 H18 107.8 . . ?
C19 C18 C14 110.3(7) . . ?
C19 C18 H18 107.8 . . ?
C25 C18 C14 111.7(7) . . ?
C25 C18 H18 107.8 . . ?
C25 C18 C19 111.3(8) . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 C65 114.2(7) . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C68 C69 H69 108.0 . . ?
C68 C69 C71 110.7(9) . . ?
C68 C69 C70 112.4(8) . . ?
C71 C69 H69 108.0 . . ?
C70 C69 H69 108.0 . . ?
C70 C69 C71 109.6(9) . . ?
C65 C72 H72A 109.5 . . ?
C65 C72 H72B 109.5 . . ?
C65 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H21A C21 H21B 107.6 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C22 C21 C20 114.0(9) . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116.3(8) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 C21 113.8(9) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C22 H22 107.9 . . ?
C24 C22 C21 111.4(10) . . ?
C24 C22 H22 107.9 . . ?
C23 C22 C21 110.9(10) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 110.8(11) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C68 C67 C66 114.0(8) . . ?
C68 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
C66 C67 H67A 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
O27 C28 1.346(8) . ?
O27 C7 1.456(8) . ?
O74 C75 1.339(8) . ?
O74 C54 1.464(8) . ?
O29 C28 1.206(9) . ?
O76 C75 1.196(9) . ?
N77 H77 0.8800 . ?
N77 C75 1.361(9) . ?
N77 C79 1.402(9) . ?
N89 C90 1.343(9) . ?
N89 C94 1.348(10) . ?
N30 H30 0.8800 . ?
N30 C32 1.402(8) . ?
N30 C28 1.363(9) . ?
N42 C43 1.323(9) . ?
N42 C47 1.341(10) . ?
C32 C37 1.398(9) . ?
C32 C33 1.391(9) . ?
C2 H2 1.0000 . ?
C2 C3 1.514(9) . ?
C2 C17 1.536(10) . ?
C2 C1 1.541(10) . ?
C79 C80 1.398(10) . ?
C79 C84 1.385(9) . ?
C49 H49 1.0000 . ?
C49 C48 1.539(10) . ?
C49 C50 1.513(10) . ?
C49 C64 1.525(10) . ?
C82 C83 1.402(10) . ?
C82 C85 1.491(9) . ?
C82 C81 1.398(10) . ?
C38 C35 1.476(9) . ?
C38 C41 1.347(9) . ?
C38 C39 1.457(11) . ?
C35 C36 1.405(10) . ?
C35 C34 1.395(9) . ?
C91 C90 1.397(10) . ?
C91 C88 1.477(9) . ?
C91 C92 1.392(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(10) . ?
C44 C43 1.402(10) . ?
C44 C41 1.471(9) . ?
C44 C45 1.390(10) . ?
C85 C88 1.344(9) . ?
C85 C86 1.454(11) . ?
C37 H37 0.9500 . ?
C37 C36 1.384(9) . ?
C81 H81 0.9500 . ?
C81 C80 1.366(10) . ?
C36 H36 0.9500 . ?
C90 H90 0.9500 . ?
C80 H80 0.9500 . ?
C84 H84 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.390(9) . ?
C34 H34 0.9500 . ?
C43 H43 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.498(9) . ?
C88 H88 0.9500 . ?
C41 H41 0.9500 . ?
C57 C52 1.532(10) . ?
C57 C48 1.549(10) . ?
C57 C78 1.540(11) . ?
C57 C56 1.545(10) . ?
N40 C39 1.129(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(10) . ?
C52 C53 1.503(10) . ?
C52 C51 1.324(11) . ?
C48 H48 1.0000 . ?
C48 C58 1.541(10) . ?
N87 C86 1.130(11) . ?
C5 C6 1.512(10) . ?
C5 C10 1.526(10) . ?
C5 C4 1.333(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.522(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.377(10) . ?
C10 C1 1.560(10) . ?
C10 C9 1.550(10) . ?
C10 C31 1.538(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(11) . ?
C94 H94 0.9500 . ?
C94 C93 1.381(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.505(10) . ?
C8 C9 1.535(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C13 1.542(10) . ?
C17 C16 1.524(11) . ?
C93 H93 0.9500 . ?
C54 H54 1.0000 . ?
C54 C55 1.517(11) . ?
C54 C53 1.514(10) . ?
C7 H7 1.0000 . ?
C47 H47 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.505(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.523(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C1 H1 1.0000 . ?
C1 C11 1.550(10) . ?
C13 C14 1.578(12) . ?
C13 C26 1.525(12) . ?
C13 C12 1.514(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C60 C64 1.547(10) . ?
C60 C61 1.550(11) . ?
C60 C59 1.520(11) . ?
C60 C73 1.536(12) . ?
C51 H51 0.9500 . ?
C4 H4 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.525(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C63 1.518(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.552(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.556(11) . ?
C14 H14 1.0000 . ?
C14 C15 1.577(12) . ?
C14 C18 1.537(11) . ?
C61 H61 1.0000 . ?
C61 C62 1.542(11) . ?
C61 C65 1.532(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C65 H65 1.0000 . ?
C65 C66 1.561(12) . ?
C65 C72 1.524(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.551(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.504(13) . ?
C68 C67 1.510(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.533(13) . ?
C18 C25 1.525(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.527(12) . ?
C69 H69 1.0000 . ?
C69 C71 1.536(15) . ?
C69 C70 1.514(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.531(14) . ?
C21 C22 1.525(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.515(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C24 1.508(17) . ?
C22 C23 1.505(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
O74 C54 C55 C56 -172.7(6) . . . . ?
O74 C54 C53 C52 171.4(6) . . . . ?
N77 C79 C80 C81 -177.8(7) . . . . ?
N77 C79 C84 C83 177.9(7) . . . . ?
N89 C94 C93 C92 -1.9(12) . . . . ?
N30 C32 C37 C36 178.6(7) . . . . ?
N30 C32 C33 C34 -177.6(7) . . . . ?
C75 O74 C54 C55 -99.7(7) . . . . ?
C75 O74 C54 C53 140.9(7) . . . . ?
C75 N77 C79 C80 -160.5(7) . . . . ?
C75 N77 C79 C84 22.2(11) . . . . ?
C32 N30 C28 O27 173.3(6) . . . . ?
C32 N30 C28 O29 -5.6(12) . . . . ?
C32 C37 C36 C35 -2.6(11) . . . . ?
C32 C33 C34 C35 -0.1(11) . . . . ?
C28 O27 C7 C6 144.8(6) . . . . ?
C28 O27 C7 C8 -95.8(7) . . . . ?
C28 N30 C32 C37 23.8(11) . . . . ?
C28 N30 C32 C33 -160.1(7) . . . . ?
C2 C3 C4 C5 -14.3(11) . . . . ?
C2 C17 C13 C14 -179.7(6) . . . . ?
C2 C17 C13 C26 -62.0(9) . . . . ?
C2 C17 C13 C12 59.3(9) . . . . ?
C2 C17 C16 C15 161.5(7) . . . . ?
C2 C1 C11 C12 -51.2(10) . . . . ?
C79 N77 C75 O74 172.5(6) . . . . ?
C79 N77 C75 O76 -6.8(11) . . . . ?
C49 C48 C58 C59 -48.5(9) . . . . ?
C49 C50 C51 C52 -14.0(13) . . . . ?
C49 C64 C63 C62 163.2(7) . . . . ?
C82 C83 C84 C79 -0.1(11) . . . . ?
C82 C85 C88 C91 -178.6(7) . . . . ?
C82 C81 C80 C79 -0.6(12) . . . . ?
C38 C35 C36 C37 -179.2(7) . . . . ?
C38 C35 C34 C33 -179.5(7) . . . . ?
C35 C38 C41 C44 -179.0(7) . . . . ?
C91 C92 C93 C94 -1.4(12) . . . . ?
C83 C82 C85 C88 -28.0(11) . . . . ?
C83 C82 C85 C86 150.9(7) . . . . ?
C83 C82 C81 C80 1.1(11) . . . . ?
C44 C45 C46 C47 -1.8(12) . . . . ?
C85 C82 C83 C84 179.4(7) . . . . ?
C85 C82 C81 C80 -179.0(7) . . . . ?
C37 C32 C33 C34 -1.3(11) . . . . ?
C81 C82 C83 C84 -0.8(11) . . . . ?
C81 C82 C85 C88 152.2(7) . . . . ?
C81 C82 C85 C86 -29.0(10) . . . . ?
C36 C35 C34 C33 0.2(11) . . . . ?
C90 N89 C94 C93 2.1(11) . . . . ?
C90 C91 C88 C85 -149.5(7) . . . . ?
C90 C91 C92 C93 4.2(11) . . . . ?
C80 C79 C84 C83 0.6(11) . . . . ?
C84 C79 C80 C81 -0.3(11) . . . . ?
C33 C32 C37 C36 2.6(10) . . . . ?
C34 C35 C36 C37 1.2(11) . . . . ?
C43 N42 C47 C46 2.3(11) . . . . ?
C43 C44 C41 C38 -148.9(7) . . . . ?
C43 C44 C45 C46 4.1(11) . . . . ?
C3 C2 C17 C13 -178.1(6) . . . . ?
C3 C2 C17 C16 56.0(9) . . . . ?
C3 C2 C1 C10 -59.9(8) . . . . ?
C3 C2 C1 C11 171.0(7) . . . . ?
C88 C91 C90 N89 177.9(7) . . . . ?
C88 C91 C92 C93 -177.9(7) . . . . ?
C41 C38 C35 C36 -28.3(11) . . . . ?
C41 C38 C35 C34 151.3(7) . . . . ?
C41 C44 C43 N42 178.3(7) . . . . ?
C41 C44 C45 C46 -177.8(7) . . . . ?
C57 C52 C53 C54 -51.9(9) . . . . ?
C57 C52 C51 C50 -1.6(13) . . . . ?
C57 C48 C58 C59 -176.5(7) . . . . ?
C45 C44 C43 N42 -3.6(11) . . . . ?
C45 C44 C41 C38 33.1(12) . . . . ?
C45 C46 C47 N42 -1.6(12) . . . . ?
C52 C57 C48 C49 43.3(8) . . . . ?
C52 C57 C48 C58 170.4(6) . . . . ?
C52 C57 C56 C55 -51.2(9) . . . . ?
C48 C49 C50 C51 43.0(10) . . . . ?
C48 C49 C64 C60 -57.4(9) . . . . ?
C48 C49 C64 C63 179.0(7) . . . . ?
C48 C57 C52 C53 167.5(6) . . . . ?
C48 C57 C52 C51 -13.1(10) . . . . ?
C48 C57 C56 C55 -170.8(6) . . . . ?
C48 C58 C59 C60 55.7(10) . . . . ?
C5 C6 C7 O27 174.2(6) . . . . ?
C5 C6 C7 C8 55.7(9) . . . . ?
C5 C10 C1 C2 46.0(7) . . . . ?
C5 C10 C1 C11 174.3(6) . . . . ?
C5 C10 C9 C8 -48.9(9) . . . . ?
C39 C38 C35 C36 151.1(7) . . . . ?
C39 C38 C35 C34 -29.3(9) . . . . ?
C39 C38 C41 C44 1.7(11) . . . . ?
C6 C5 C10 C1 164.7(6) . . . . ?
C6 C5 C10 C9 47.5(8) . . . . ?
C6 C5 C10 C31 -71.8(8) . . . . ?
C6 C5 C4 C3 179.3(7) . . . . ?
C92 C91 C90 N89 -4.1(11) . . . . ?
C92 C91 C88 C85 32.6(11) . . . . ?
C10 C5 C6 C7 -51.9(9) . . . . ?
C10 C5 C4 C3 2.1(12) . . . . ?
C10 C1 C11 C12 -179.3(7) . . . . ?
C86 C85 C88 C91 2.6(11) . . . . ?
C94 N89 C90 C91 1.0(11) . . . . ?
C78 C57 C52 C53 -70.7(8) . . . . ?
C78 C57 C52 C51 108.7(8) . . . . ?
C78 C57 C48 C49 -77.1(7) . . . . ?
C78 C57 C48 C58 50.0(8) . . . . ?
C78 C57 C56 C55 67.1(8) . . . . ?
C17 C2 C3 C4 162.5(6) . . . . ?
C17 C2 C1 C10 178.6(6) . . . . ?
C17 C2 C1 C11 49.5(8) . . . . ?
C17 C13 C14 C15 45.5(7) . . . . ?
C17 C13 C14 C18 171.4(7) . . . . ?
C17 C13 C12 C11 -55.2(9) . . . . ?
C17 C16 C15 C14 -0.3(9) . . . . ?
C54 O74 C75 O76 0.6(10) . . . . ?
C54 O74 C75 N77 -178.7(6) . . . . ?
C54 C55 C56 C57 57.2(9) . . . . ?
C7 O27 C28 O29 -1.2(10) . . . . ?
C7 O27 C28 N30 179.9(6) . . . . ?
C7 C8 C9 C10 56.3(9) . . . . ?
C47 N42 C43 C44 0.4(11) . . . . ?
C50 C49 C48 C57 -59.9(8) . . . . ?
C50 C49 C48 C58 172.2(6) . . . . ?
C50 C49 C64 C60 179.2(7) . . . . ?
C50 C49 C64 C63 55.6(10) . . . . ?
C55 C54 C53 C52 53.8(9) . . . . ?
C53 C52 C51 C50 177.8(8) . . . . ?
C53 C54 C55 C56 -56.5(9) . . . . ?
C1 C2 C3 C4 42.1(9) . . . . ?
C1 C2 C17 C13 -56.3(8) . . . . ?
C1 C2 C17 C16 177.8(6) . . . . ?
C1 C10 C9 C8 -167.7(6) . . . . ?
C1 C11 C12 C13 54.6(10) . . . . ?
C13 C17 C16 C15 30.4(9) . . . . ?
C13 C14 C15 C16 -28.5(8) . . . . ?
C13 C14 C18 C19 -169.9(8) . . . . ?
C13 C14 C18 C25 65.8(11) . . . . ?
C56 C57 C52 C53 48.8(9) . . . . ?
C56 C57 C52 C51 -131.8(8) . . . . ?
C56 C57 C48 C49 161.2(6) . . . . ?
C56 C57 C48 C58 -71.7(8) . . . . ?
C60 C64 C63 C62 35.2(9) . . . . ?
C60 C61 C62 C63 -16.6(9) . . . . ?
C60 C61 C65 C66 178.1(7) . . . . ?
C60 C61 C65 C72 54.6(10) . . . . ?
C51 C52 C53 C54 128.7(8) . . . . ?
C4 C5 C6 C7 130.8(8) . . . . ?
C4 C5 C10 C1 -18.1(9) . . . . ?
C4 C5 C10 C9 -135.3(7) . . . . ?
C4 C5 C10 C31 105.4(8) . . . . ?
C9 C10 C1 C2 164.2(6) . . . . ?
C9 C10 C1 C11 -67.6(8) . . . . ?
C9 C8 C7 O27 -174.7(6) . . . . ?
C9 C8 C7 C6 -58.4(9) . . . . ?
C31 C10 C1 C2 -75.0(7) . . . . ?
C31 C10 C1 C11 53.3(9) . . . . ?
C31 C10 C9 C8 69.7(8) . . . . ?
C64 C49 C48 C57 176.4(6) . . . . ?
C64 C49 C48 C58 48.5(8) . . . . ?
C64 C49 C50 C51 166.7(7) . . . . ?
C64 C60 C61 C62 37.1(8) . . . . ?
C64 C60 C61 C65 163.1(7) . . . . ?
C64 C60 C59 C58 -58.5(9) . . . . ?
C64 C63 C62 C61 -11.2(9) . . . . ?
C14 C13 C12 C11 -164.6(6) . . . . ?
C14 C18 C19 C20 -176.1(8) . . . . ?
C61 C60 C64 C49 -175.9(7) . . . . ?
C61 C60 C64 C63 -45.2(8) . . . . ?
C61 C60 C59 C58 -169.5(7) . . . . ?
C61 C65 C66 C67 161.1(8) . . . . ?
C26 C13 C14 C15 -73.2(7) . . . . ?
C26 C13 C14 C18 52.8(10) . . . . ?
C26 C13 C12 C11 67.7(8) . . . . ?
C59 C60 C64 C49 60.8(9) . . . . ?
C59 C60 C64 C63 -168.4(7) . . . . ?
C59 C60 C61 C62 151.0(7) . . . . ?
C59 C60 C61 C65 -83.0(9) . . . . ?
C12 C13 C14 C15 159.8(6) . . . . ?
C12 C13 C14 C18 -74.3(9) . . . . ?
C62 C61 C65 C66 -59.3(9) . . . . ?
C62 C61 C65 C72 177.2(8) . . . . ?
C65 C61 C62 C63 -147.1(7) . . . . ?
C65 C66 C67 C68 179.0(8) . . . . ?
C16 C17 C13 C14 -48.0(8) . . . . ?
C16 C17 C13 C26 69.7(8) . . . . ?
C16 C17 C13 C12 -169.0(7) . . . . ?
C73 C60 C64 C49 -60.6(9) . . . . ?
C73 C60 C64 C63 70.2(8) . . . . ?
C73 C60 C61 C62 -81.1(7) . . . . ?
C73 C60 C61 C65 44.9(9) . . . . ?
C73 C60 C59 C58 63.8(9) . . . . ?
C15 C14 C18 C19 -50.2(10) . . . . ?
C15 C14 C18 C25 -174.5(8) . . . . ?
C18 C14 C15 C16 -158.8(7) . . . . ?
C18 C19 C20 C21 -63.2(12) . . . . ?
C69 C68 C67 C66 174.5(9) . . . . ?
C72 C65 C66 C67 -72.7(10) . . . . ?
C20 C21 C22 C24 66.1(15) . . . . ?
C20 C21 C22 C23 -170.1(11) . . . . ?
C22 C21 C20 C19 179.5(10) . . . . ?
C25 C18 C19 C20 -51.6(12) . . . . ?
C67 C68 C69 C71 167.3(9) . . . . ?
C67 C68 C69 C70 -69.8(13) . . . . ?
