#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:09:46 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571491.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_1571491
loop_
_publ_author_name
'Ding, Bo'
'Xue, Qilin'
'Wei, Han'
'Chen, Jiangwei'
'Liu, Ze-Shui'
'Cheng, Hong-Gang'
'Cong, Hengjiang'
'Tang, Jianting'
'Zhou, Qianghui'
_publ_section_title
;
 Enantioconvergent synthesis of chiral fluorenols from racemic secondary
 alcohols via Pd(ii)/chiral norbornene cooperative catalysis.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7975
_journal_page_last               7981
_journal_paper_doi               10.1039/d4sc01004c
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H18 O2'
_chemical_formula_sum            'C17 H18 O2'
_chemical_formula_weight         254.31
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-30
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-01-03 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.0410(10)
_cell_angle_beta                 106.0660(10)
_cell_angle_gamma                90.6580(10)
_cell_formula_units_Z            8
_cell_length_a                   12.20290(10)
_cell_length_b                   12.20700(10)
_cell_length_c                   20.2310(2)
_cell_measurement_reflns_used    54459
_cell_measurement_temperature    296.88(15)
_cell_measurement_theta_max      71.4800
_cell_measurement_theta_min      3.7200
_cell_volume                     2770.52(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.88(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.987
_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    -28.00  94.00   0.50    0.50    --    5.00  57.00 -90.00  244
  2  ω    -28.00  94.00   0.50    0.50    --    5.00  57.00-180.00  244
  3  ω    -86.00  42.00   0.50    0.50    --  -47.10  76.00  30.00  256
  4  ω   -136.00  -9.00   0.50    0.50    --  -47.10 -76.00-180.00  254
  5  ω   -136.00  -9.00   0.50    0.50    --  -47.10 -76.00 -30.00  254
  6  ω   -149.00 -22.00   0.50    0.50    --  -60.00 -76.00 101.53  254
  7  ω   -157.00 -30.00   0.50    0.50    --  -68.00 -76.00-136.64  254
  8  ω   -161.00 -34.00   0.50    0.50    --  -72.00 -76.00-163.94  254
  9  ω   -161.00 -34.00   0.50    0.50    --  -72.00 -76.00   1.98  254
 10  ω   -161.00 -34.00   0.50    0.50    --  -72.00 -76.00  64.42  254
 11  ω   -161.00 -34.00   0.50    0.50    --  -72.00 -76.00 -68.43  254
 12  ω   -161.00 -34.00   0.50    0.50    --  -72.00 -76.00 155.41  254
 13  ω   -169.00 -44.00   0.50    0.50    --  -80.00 -71.00 -29.23  250
 14  ω   -173.00 -46.00   0.50    0.50    --  -84.00 -74.00  61.92  254
 15  ω   -173.00 -47.00   0.50    0.50    --  -84.00 -72.00 154.91  252
 16  ω   -177.00 -51.00   0.50    0.50    --  -88.00 -73.00 -50.83  252
 17  ω   -177.00 -50.00   0.50    0.50    --  -88.00 -76.00 -71.15  254
 18  ω   -177.00 -50.00   0.50    0.50    --  -88.00 -76.00-127.53  254
 19  ω   -177.00 -51.00   0.50    0.50    --  -88.00 -73.00 134.54  252
 20  ω   -177.00 -50.00   0.50    0.50    --  -88.00 -76.00  50.94  254
 21  ω   -181.00 -55.00   0.50    0.50    --  -92.00 -73.00  17.59  252
 22  ω   -181.00 -54.00   0.50    0.50    --  -92.00 -75.00 120.25  254
 23  ω   -135.00  -7.00   0.50    0.50    --  -96.70  76.00-150.00  256
 24  ω   -186.00 -58.00   0.50    0.50    --  -96.70 -74.00  -1.44  256
 25  ω   -135.00  -7.00   0.50    0.50    --  -96.70  76.00  60.00  256
 26  ω   -135.00  -7.00   0.50    0.50    --  -96.70  76.00 -30.00  256
 27  ω   -186.00 -59.00   0.50    0.50    --  -96.70 -73.00  99.39  254
 28  ω   -186.00 -58.00   0.50    0.50    --  -96.70 -76.00-150.00  256
 29  ω   -135.00  -7.00   0.50    0.50    --  -96.70  76.00 -90.00  256
 30  ω   -186.00 -58.00   0.50    0.50    --  -96.70 -76.00 -90.00  256
 31  ω   -186.00 -58.00   0.50    0.50    --  -96.70 -75.00-173.96  256
 32  ω   -135.00  -7.00   0.50    0.50    --  -96.70  76.00 120.00  256
 33  ω    -28.00  94.00   0.50    0.50    --    5.00  57.00 -30.00  244
 34  ω   -136.00 -11.00   0.50    0.50    --  -47.10 -76.00  30.00  250
 35  ω   -136.00  -9.00   0.50    0.50    --  -47.10 -76.00 -90.00  254
 36  ω   -136.00  -9.00   0.50    0.50    --  -47.10 -76.00 -60.00  254
 37  ω   -153.00 -26.00   0.50    0.50    --  -64.00 -75.00  58.16  254
 38  ω   -157.00 -30.00   0.50    0.50    --  -68.00 -76.00 -98.90  254
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323955000
_diffrn_orient_matrix_UB_12      -0.0628743000
_diffrn_orient_matrix_UB_13      0.0492790000
_diffrn_orient_matrix_UB_21      -0.0567894000
_diffrn_orient_matrix_UB_22      -0.1025688000
_diffrn_orient_matrix_UB_23      -0.0659553000
_diffrn_orient_matrix_UB_31      0.1146442000
_diffrn_orient_matrix_UB_32      -0.0541128000
_diffrn_orient_matrix_UB_33      0.0090260000
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94592
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.398
_diffrn_reflns_theta_min         3.785
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details
;
 Flack x determined using 9253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1454
_refine_ls_number_reflns         20130
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0324
_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)+(0.0580P)²+0.2553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                19660
_reflns_number_total             20130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01004c2.cif
_cod_data_source_block           zhouqh-dingbo-db-c-2-20231230-rt
_cod_depositor_comments
'Adding full bibliography for 1571490--1571491.cif.'
_cod_database_code               1571491
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'H C N O'
_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   0.982
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C101(H101), C50(H50), C118(H118), C84(H84), C33(H33), C67(H67), C16(H16),
 C135(H135)
2.b Aromatic/amide H refined with riding coordinates:
 C92(H92), C55(H55), C93(H93), C37(H37), C35(H35), C8(H8), C103(H103),
 C43(H43), C71(H71), C129(H129), C127(H127), C24(H24), C69(H69), C88(H88),
 C110(H110), C25(H25), C128(H128), C2(H2A), C20(H20), C70(H70), C1(H1A),
 C53(H53), C10(H10), C36(H36), C109(H109), C9(H9), C54(H54), C41(H41), C78(H78),
  C42(H42), C105(H105), C111(H111), C94(H94), C3(H3), C26(H26), C62(H62),
 C120(H120), C122(H122), C18(H18), C60(H60), C104(H104), C76(H76), C121(H121),
 C77(H77), C61(H61), C87(H87), C19(H19), C86(H86)
2.c Idealised Me refined as rotating group:
 C100(H10B,H10C,H10D), C134(H13A,H13B,H13C), C117(H11A,H11B,H11C), C34(H34A,
 H34B,H34C), C17(H17A,H17B,H17C), C136(H13D,H13E,H13F), C85(H85A,H85B,H85C),
 C49(H49A,H49B,H49C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C102(H10E,H10F,
 H10G), C83(H83A,H83B,H83C), C116(H11D,H11E,H11F), C32(H32A,H32B,H32C),
 C51(H51A,H51B,H51C), C82(H82A,H82B,H82C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C133(H13G,H13H,H13I), C99(H99A,H99B,H99C), C119(H11G,H11H,H11I),
 C31(H31A,H31B,H31C), C65(H65A,H65B,H65C), C48(H48A,H48B,H48C)
;
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.615
loop_
_space_group_symop_operation_xyz
'x, y, 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
O13 O 0.55403(13) 0.69478(12) 0.67797(8) 0.0427(3) Uani 1 1 d . . . . .
O2 O 0.83963(13) 0.09039(12) 0.33306(9) 0.0443(3) Uani 1 1 d . . . . .
O10 O 0.85676(13) 0.59672(13) 0.68939(10) 0.0493(4) Uani 1 1 d . . . . .
O11 O 0.65043(13) 0.49477(13) 0.68107(10) 0.0486(4) Uani 1 1 d . . . . .
O12 O 0.34139(14) 0.38558(13) 0.87691(9) 0.0492(4) Uani 1 1 d . . . . .
O4 O 1.04825(15) 0.59291(14) 0.12905(10) 0.0522(4) Uani 1 1 d . . . . .
O16 O -0.24197(12) 0.79283(13) 0.67651(10) 0.0488(4) Uani 1 1 d . . . . .
O5 O 0.72365(12) 0.38182(13) 0.31267(9) 0.0466(4) Uani 1 1 d . . . . .
O8 O 0.63355(13) 1.18311(13) 0.32457(10) 0.0522(4) Uani 1 1 d . . . . .
O7 O 0.34295(16) 0.69435(14) 0.12583(11) 0.0569(4) Uani 1 1 d . . . . .
O14 O 0.44034(14) 1.18118(13) 0.86831(10) 0.0521(4) Uani 1 1 d . . . . .
O3 O 0.93249(14) 0.29446(14) 0.32876(10) 0.0508(4) Uani 1 1 d . . . . .
O9 O 1.14346(14) 0.29175(14) 0.88724(10) 0.0507(4) Uani 1 1 d . . . . .
O6 O 0.23952(13) 0.48546(14) 0.11080(10) 0.0519(4) Uani 1 1 d . . . . .
O15 O 0.24291(14) 1.08978(14) 0.87940(11) 0.0571(4) Uani 1 1 d . . . . .
O1 O 1.14895(16) -0.19697(14) 0.13898(11) 0.0598(5) Uani 1 1 d . . . . .
C107 C 0.50397(16) 0.94132(16) 0.79780(11) 0.0337(4) Uani 1 1 d . . . . .
C90 C 0.51614(16) 0.44790(16) 0.80403(11) 0.0357(4) Uani 1 1 d . . . . .
C131 C 0.00209(17) 0.95600(16) 0.80168(11) 0.0368(4) Uani 1 1 d . . . . .
C13 C 1.06670(16) -0.04649(16) 0.28203(10) 0.0336(4) Uani 1 1 d . . . . .
C40 C 0.44866(16) 0.46722(15) 0.25594(10) 0.0345(4) Uani 1 1 d . . . . .
C80 C 1.01735(15) 0.46469(16) 0.81190(10) 0.0332(4) Uani 1 1 d . . . . .
C115 C 0.51038(16) 0.82247(16) 0.78199(11) 0.0355(4) Uani 1 1 d . . . . .
C114 C 0.47082(16) 0.76442(16) 0.70176(11) 0.0354(4) Uani 1 1 d . . . . .
C23 C 1.02641(16) 0.51572(17) 0.27291(11) 0.0364(4) Uani 1 1 d . . . . .
C132 C 0.03233(17) 0.93708(16) 0.73331(11) 0.0369(4) Uani 1 1 d . . . . .
C81 C 0.99499(15) 0.37174(16) 0.74292(10) 0.0326(4) Uani 1 1 d . . . . .
C106 C 0.54091(17) 1.00890(16) 0.87032(11) 0.0374(4) Uani 1 1 d . . . . .
C63 C 0.49249(17) 0.90728(16) 0.26943(12) 0.0373(4) Uani 1 1 d . . . . .
C4 C 1.08387(19) 0.03407(19) 0.40956(12) 0.0451(5) Uani 1 1 d . . . . .
C5 C 1.01738(16) -0.00629(16) 0.33839(11) 0.0350(4) Uani 1 1 d . . . . .
C91 C 0.42402(17) 0.40307(16) 0.73464(11) 0.0364(4) Uani 1 1 d . . . . .
C22 C 0.98117(16) 0.42297(17) 0.20412(12) 0.0377(4) Uani 1 1 d . . . . .
C39 C 0.48032(16) 0.42718(15) 0.18748(11) 0.0341(4) Uani 1 1 d . . . . .
C45 C 0.54853(17) 0.48075(16) 0.31360(11) 0.0352(4) Uani 1 1 d . . . . .
C108 C 0.46389(15) 0.96860(16) 0.72829(11) 0.0349(4) Uani 1 1 d . . . . .
C58 C 0.53251(16) 1.00789(17) 0.32668(12) 0.0388(4) Uani 1 1 d . . . . .
C44 C 0.54364(19) 0.50673(18) 0.38448(11) 0.0428(5) Uani 1 1 d . . . . .
C47 C 0.59969(16) 0.42359(16) 0.20618(11) 0.0364(4) Uani 1 1 d . . . . .
C28 C 1.04050(17) 0.46811(18) 0.33028(12) 0.0401(4) Uani 1 1 d . . . . .
C100 C 0.6634(2) 0.30485(19) 0.68858(15) 0.0509(5) Uani 1 1 d . . . . .
H10B H 0.633928 0.246736 0.704542 0.076 Uiso 1 1 calc R U . . .
H10C H 0.744196 0.321747 0.711854 0.076 Uiso 1 1 calc R U . . .
H10D H 0.649910 0.278035 0.637453 0.076 Uiso 1 1 calc R U . . .
C92 C 0.30682(18) 0.37675(19) 0.71918(12) 0.0442(5) Uani 1 1 d . . . . .
H92 H 0.273790 0.380873 0.755968 0.053 Uiso 1 1 calc R U . . .
C59 C 0.56864(19) 1.0056(2) 0.39788(13) 0.0477(5) Uani 1 1 d . . . . .
C12 C 0.97443(17) -0.06970(15) 0.21251(11) 0.0343(4) Uani 1 1 d . . . . .
C89 C 0.51561(18) 0.48741(17) 0.87622(11) 0.0398(4) Uani 1 1 d . . . . .
C55 C 0.4898(2) 1.10999(19) 0.16567(15) 0.0523(6) Uani 1 1 d . . . . .
H55 H 0.505302 1.189040 0.178315 0.063 Uiso 1 1 calc R U . . .
C93 C 0.2401(2) 0.3443(2) 0.64816(14) 0.0527(5) Uani 1 1 d . . . . .
H93 H 0.161663 0.326587 0.637409 0.063 Uiso 1 1 calc R U . . .
C134 C -0.2518(2) 0.9897(2) 0.68325(15) 0.0518(5) Uani 1 1 d . . . . .
H13A H -0.312467 0.992099 0.705181 0.078 Uiso 1 1 calc R U . . .
H13B H -0.283664 0.969263 0.631964 0.078 Uiso 1 1 calc R U . . .
H13C H -0.209116 1.063543 0.700107 0.078 Uiso 1 1 calc R U . . .
C73 C 0.95430(16) 0.42002(16) 0.68615(11) 0.0346(4) Uani 1 1 d . . . . .
C75 C 0.99656(16) 0.56750(16) 0.79477(11) 0.0381(4) Uani 1 1 d . . . . .
C37 C 0.4764(2) 0.35258(19) 0.06414(12) 0.0488(5) Uani 1 1 d . . . . .
H37 H 0.435800 0.327876 0.015582 0.059 Uiso 1 1 calc R U . . .
C35 C 0.65659(19) 0.38615(19) 0.15520(13) 0.0479(5) Uani 1 1 d . . . . .
H35 H 0.735731 0.384594 0.168799 0.057 Uiso 1 1 calc R U . . .
C8 C 0.76840(19) -0.0585(2) 0.17618(13) 0.0486(5) Uani 1 1 d . . . . .
H8 H 0.700697 -0.044715 0.188385 0.058 Uiso 1 1 calc R U . . .
C103 C 0.5513(2) 0.76919(18) 0.83474(12) 0.0460(5) Uani 1 1 d . . . . .
H103 H 0.554595 0.690303 0.822750 0.055 Uiso 1 1 calc R U . . .
C7 C 0.87107(16) -0.04951(16) 0.22884(11) 0.0365(4) Uani 1 1 d . . . . .
C72 C 0.91357(18) 0.3514(2) 0.61519(11) 0.0432(5) Uani 1 1 d . . . . .
C95 C 0.4060(2) 0.36102(18) 0.60665(12) 0.0456(5) Uani 1 1 d . . . . .
C130 C 0.06744(18) 0.98475(17) 0.87451(12) 0.0420(4) Uani 1 1 d . . . . .
C6 C 0.88714(16) -0.01499(16) 0.30907(11) 0.0361(4) Uani 1 1 d . . . . .
C79 C 1.04506(17) 0.46492(18) 0.88438(11) 0.0385(4) Uani 1 1 d . . . . .
C124 C -0.06852(17) 0.89777(16) 0.67549(12) 0.0389(4) Uani 1 1 d . . . . .
C98 C 0.61980(17) 0.45633(17) 0.78734(12) 0.0398(4) Uani 1 1 d . . . . .
C117 C 0.36139(19) 0.68517(19) 0.68119(13) 0.0482(5) Uani 1 1 d . . . . .
H11A H 0.336866 0.650427 0.630091 0.072 Uiso 1 1 calc R U . . .
H11B H 0.302483 0.728662 0.695507 0.072 Uiso 1 1 calc R U . . .
H11C H 0.376044 0.626606 0.705035 0.072 Uiso 1 1 calc R U . . .
C43 C 0.4362(2) 0.52295(19) 0.39538(12) 0.0475(5) Uani 1 1 d . . . . .
H43 H 0.429628 0.538826 0.441717 0.057 Uiso 1 1 calc R U . . .
C71 C 0.9200(2) 0.2338(2) 0.60301(12) 0.0484(5) Uani 1 1 d . . . . .
H71 H 0.891396 0.185447 0.556398 0.058 Uiso 1 1 calc R U . . .
C129 C 0.0081(2) 0.9909(2) 0.92503(13) 0.0520(5) Uani 1 1 d . . . . .
H129 H 0.049346 1.011341 0.973462 0.062 Uiso 1 1 calc R U . . .
C112 C 0.42750(19) 0.86648(19) 0.60069(12) 0.0450(5) Uani 1 1 d . . . . .
C56 C 0.49546(17) 1.05561(17) 0.21808(12) 0.0406(4) Uani 1 1 d . . . . .
C64 C 0.47277(17) 0.93635(16) 0.20070(11) 0.0374(4) Uani 1 1 d . . . . .
C127 C -0.1730(2) 0.9385(2) 0.83510(14) 0.0513(5) Uani 1 1 d . . . . .
H127 H -0.252141 0.922709 0.821908 0.062 Uiso 1 1 calc R U . . .
C24 C 1.05316(19) 0.63275(18) 0.28762(13) 0.0445(5) Uani 1 1 d . . . . .
H24 H 1.047285 0.665087 0.250344 0.053 Uiso 1 1 calc R U . . .
C69 C 1.00484(19) 0.25499(17) 0.72829(12) 0.0415(4) Uani 1 1 d . . . . .
H69 H 1.036211 0.222983 0.765249 0.050 Uiso 1 1 calc R U . . .
C88 C 0.6204(2) 0.5316(2) 0.92817(13) 0.0500(5) Uani 1 1 d . . . . .
H88 H 0.621977 0.556826 0.976244 0.060 Uiso 1 1 calc R U . . .
C110 C 0.4167(2) 1.0712(2) 0.64104(14) 0.0534(6) Uani 1 1 d . . . . .
H110 H 0.402409 1.139494 0.629634 0.064 Uiso 1 1 calc R U . . .
C27 C 1.0754(2) 0.5358(2) 0.40158(13) 0.0496(5) Uani 1 1 d . . . . .
C25 C 1.0885(2) 0.70021(19) 0.35818(14) 0.0541(6) Uani 1 1 d . . . . .
H25 H 1.105950 0.778555 0.368291 0.065 Uiso 1 1 calc R U . . .
C74 C 0.96252(16) 0.54969(16) 0.71451(12) 0.0375(4) Uani 1 1 d . . . . .
C128 C -0.1093(2) 0.9679(2) 0.90627(15) 0.0563(6) Uani 1 1 d . . . . .
H128 H -0.145378 0.972323 0.941730 0.068 Uiso 1 1 calc R U . . .
C101 C 0.4107(2) 0.49243(18) 0.90254(12) 0.0449(5) Uani 1 1 d . . . . .
H101 H 0.437262 0.512339 0.955126 0.054 Uiso 1 1 calc R U . . .
C21 C 0.94378(17) 0.42132(18) 0.13150(12) 0.0413(4) Uani 1 1 d . . . . .
C34 C 0.8503(2) 0.6020(2) 0.12292(16) 0.0592(6) Uani 1 1 d . . . . .
H34A H 0.776041 0.559879 0.101774 0.089 Uiso 1 1 calc R U . . .
H34B H 0.851950 0.666585 0.104697 0.089 Uiso 1 1 calc R U . . .
H34C H 0.865688 0.628352 0.174209 0.089 Uiso 1 1 calc R U . . .
C38 C 0.41639(17) 0.38978(16) 0.11452(11) 0.0390(4) Uani 1 1 d . . . . .
C17 C 1.1557(2) -0.0026(2) 0.13491(15) 0.0577(6) Uani 1 1 d . . . . .
H17A H 1.112546 0.051528 0.114594 0.087 Uiso 1 1 calc R U . . .
H17B H 1.220577 -0.017207 0.116757 0.087 Uiso 1 1 calc R U . . .
H17C H 1.181614 0.027957 0.186309 0.087 Uiso 1 1 calc R U . . .
C2 C 1.25025(19) -0.0160(2) 0.36861(14) 0.0551(6) Uani 1 1 d . . . . .
H2A H 1.328890 -0.021081 0.379759 0.066 Uiso 1 1 calc R U . . .
C20 C 0.9002(2) 0.3161(2) 0.08043(14) 0.0524(5) Uani 1 1 d . . . . .
H20 H 0.876167 0.313107 0.032094 0.063 Uiso 1 1 calc R U . . .
C136 C 0.2541(2) 0.8949(2) 0.88092(17) 0.0599(6) Uani 1 1 d . . . . .
H13D H 0.231791 0.839461 0.901561 0.090 Uiso 1 1 calc R U . . .
H13E H 0.335758 0.912137 0.898159 0.090 Uiso 1 1 calc R U . . .
H13F H 0.230913 0.864523 0.829490 0.090 Uiso 1 1 calc R U . . .
C125 C -0.17203(17) 0.90040(17) 0.70320(12) 0.0402(4) Uani 1 1 d . . . . .
C70 C 0.9672(2) 0.18725(18) 0.65785(13) 0.0488(5) Uani 1 1 d . . . . .
H70 H 0.973931 0.108939 0.647328 0.059 Uiso 1 1 calc R U . . .
C96 C 0.47319(17) 0.39083(16) 0.67811(11) 0.0379(4) Uani 1 1 d . . . . .
C1 C 1.18407(18) -0.05446(19) 0.29791(13) 0.0442(5) Uani 1 1 d . . . . .
H1A H 1.217373 -0.085184 0.261505 0.053 Uiso 1 1 calc R U . . .
C123 C -0.0658(2) 0.86476(19) 0.60449(13) 0.0488(5) Uani 1 1 d . . . . .
C126 C -0.11706(17) 0.93278(17) 0.78366(12) 0.0406(4) Uani 1 1 d . . . . .
C53 C 0.4396(2) 0.9282(2) 0.07692(14) 0.0537(5) Uani 1 1 d . . . . .
H53 H 0.421146 0.885919 0.028738 0.064 Uiso 1 1 calc R U . . .
C113 C 0.45250(16) 0.86680(16) 0.67238(11) 0.0353(4) Uani 1 1 d . . . . .
C10 C 0.8696(2) -0.1078(2) 0.08854(12) 0.0516(5) Uani 1 1 d . . . . .
H10 H 0.867571 -0.128107 0.040355 0.062 Uiso 1 1 calc R U . . .
C46 C 0.65351(16) 0.46372(16) 0.28698(11) 0.0373(4) Uani 1 1 d . . . . .
C85 C 0.9480(2) 0.2840(2) 0.88848(15) 0.0551(6) Uani 1 1 d . . . . .
H85A H 0.892605 0.326504 0.907781 0.083 Uiso 1 1 calc R U . . .
H85B H 0.961813 0.218913 0.906496 0.083 Uiso 1 1 calc R U . . .
H85C H 0.919450 0.258480 0.836972 0.083 Uiso 1 1 calc R U . . .
C50 C 0.28672(19) 0.38086(19) 0.08501(13) 0.0478(5) Uani 1 1 d . . . . .
H50 H 0.267616 0.363041 0.032606 0.057 Uiso 1 1 calc R U . . .
C118 C 0.54569(19) 1.13785(18) 0.89695(13) 0.0454(5) Uani 1 1 d . . . . .
H118 H 0.561403 1.159448 0.949306 0.055 Uiso 1 1 calc R U . . .
C30 C 0.97246(17) 0.32013(17) 0.22155(13) 0.0418(4) Uani 1 1 d . . . . .
C36 C 0.5942(2) 0.3512(2) 0.08390(14) 0.0538(6) Uani 1 1 d . . . . .
H36 H 0.631380 0.326398 0.048758 0.065 Uiso 1 1 calc R U . . .
C49 C 0.73184(19) 0.57464(19) 0.30935(13) 0.0478(5) Uani 1 1 d . . . . .
H49A H 0.761805 0.600560 0.360794 0.072 Uiso 1 1 calc R U . . .
H49B H 0.688858 0.632149 0.292780 0.072 Uiso 1 1 calc R U . . .
H49C H 0.793970 0.560754 0.288519 0.072 Uiso 1 1 calc R U . . .
C109 C 0.44294(19) 1.07121(17) 0.71216(12) 0.0434(5) Uani 1 1 d . . . . .
H109 H 0.446472 1.138606 0.748415 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7681(2) -0.0879(2) 0.10593(14) 0.0553(6) Uani 1 1 d . . . . .
H9 H 0.699753 -0.094555 0.069776 0.066 Uiso 1 1 calc R U . . .
C84 C 1.05930(19) 0.3602(2) 0.91096(12) 0.0449(5) Uani 1 1 d . . . . .
H84 H 1.085344 0.386580 0.963621 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4611(2) 1.0460(2) 0.09503(15) 0.0594(6) Uani 1 1 d . . . . .
H54 H 0.456181 1.081531 0.059280 0.071 Uiso 1 1 calc R U . . .
C41 C 0.34418(18) 0.48777(19) 0.26910(12) 0.0435(5) Uani 1 1 d . . . . .
H41 H 0.278219 0.482632 0.231453 0.052 Uiso 1 1 calc R U . . .
C66 C 0.4372(2) 1.18912(19) 0.31821(15) 0.0519(6) Uani 1 1 d . . . . .
H66A H 0.429989 1.246997 0.293771 0.078 Uiso 1 1 calc R U . . .
H66B H 0.459820 1.224820 0.369201 0.078 Uiso 1 1 calc R U . . .
H66C H 0.364889 1.144331 0.304052 0.078 Uiso 1 1 calc R U . . .
C78 C 1.0544(2) 0.5709(2) 0.93587(13) 0.0536(5) Uani 1 1 d . . . . .
H78 H 1.074524 0.573904 0.984202 0.064 Uiso 1 1 calc R U . . .
C42 C 0.33996(19) 0.5159(2) 0.33895(13) 0.0485(5) Uani 1 1 d . . . . .
H42 H 0.270258 0.530597 0.348290 0.058 Uiso 1 1 calc R U . . .
C105 C 0.5815(2) 0.9522(2) 0.92261(12) 0.0472(5) Uani 1 1 d . . . . .
H105 H 0.605434 0.994989 0.970748 0.057 Uiso 1 1 calc R U . . .
C111 C 0.4113(2) 0.9722(2) 0.58701(13) 0.0536(5) Uani 1 1 d . . . . .
H111 H 0.396551 0.975605 0.540028 0.064 Uiso 1 1 calc R U . . .
C94 C 0.2878(2) 0.3379(2) 0.59311(13) 0.0518(5) Uani 1 1 d . . . . .
H94 H 0.240643 0.317794 0.545964 0.062 Uiso 1 1 calc R U . . .
C3 C 1.2020(2) 0.0299(2) 0.42316(13) 0.0558(6) Uani 1 1 d . . . . .
H3 H 1.249279 0.058799 0.470059 0.067 Uiso 1 1 calc R U . . .
C26 C 1.0983(2) 0.6532(2) 0.41391(14) 0.0558(6) Uani 1 1 d . . . . .
H26 H 1.120768 0.700870 0.460933 0.067 Uiso 1 1 calc R U . . .
C97 C 0.60295(17) 0.41327(17) 0.70753(12) 0.0402(4) Uani 1 1 d . . . . .
C62 C 0.4800(2) 0.80366(18) 0.28429(13) 0.0462(5) Uani 1 1 d . . . . .
H62 H 0.449710 0.736975 0.247167 0.055 Uiso 1 1 calc R U . . .
C120 C 0.13617(18) 0.94958(19) 0.71912(13) 0.0457(5) Uani 1 1 d . . . . .
H120 H 0.202869 0.978478 0.756547 0.055 Uiso 1 1 calc R U . . .
C68 C 0.5362(2) 0.6853(2) 0.12136(17) 0.0603(6) Uani 1 1 d . . . . .
H68A H 0.567726 0.708276 0.172728 0.090 Uiso 1 1 calc R U . . .
H68B H 0.590270 0.708906 0.100212 0.090 Uiso 1 1 calc R U . . .
H68C H 0.520296 0.603488 0.104044 0.090 Uiso 1 1 calc R U . . .
C33 C 0.9406(2) 0.5250(2) 0.10408(13) 0.0477(5) Uani 1 1 d . . . . .
H33 H 0.920689 0.497203 0.051527 0.057 Uiso 1 1 calc R U . . .
C57 C 0.52770(17) 1.11140(16) 0.29844(13) 0.0415(5) Uani 1 1 d . . . . .
C102 C 0.3359(2) 0.5840(2) 0.88277(16) 0.0560(6) Uani 1 1 d . . . . .
H10E H 0.311991 0.569131 0.831495 0.084 Uiso 1 1 calc R U . . .
H10F H 0.378716 0.657772 0.904796 0.084 Uiso 1 1 calc R U . . .
H10G H 0.269717 0.582829 0.899550 0.084 Uiso 1 1 calc R U . . .
C122 C 0.0412(2) 0.8762(2) 0.59239(14) 0.0571(6) Uani 1 1 d . . . . .
H122 H 0.046121 0.854764 0.545550 0.069 Uiso 1 1 calc R U . . .
C18 C 0.9278(2) 0.21744(19) 0.16962(15) 0.0545(6) Uani 1 1 d . . . . .
H18 H 0.922661 0.150456 0.182438 0.065 Uiso 1 1 calc R U . . .
C60 C 0.5579(2) 0.8997(2) 0.41055(14) 0.0544(6) Uani 1 1 d . . . . .
H60 H 0.581269 0.895176 0.457465 0.065 Uiso 1 1 calc R U . . .
C104 C 0.5873(2) 0.8353(2) 0.90542(13) 0.0517(5) Uani 1 1 d . . . . .
H104 H 0.615507 0.801017 0.941689 0.062 Uiso 1 1 calc R U . . .
C67 C 0.4260(2) 0.74087(19) 0.10096(13) 0.0499(5) Uani 1 1 d . . . . .
H67 H 0.397910 0.719098 0.048355 0.060 Uiso 1 1 calc R U . . .
C76 C 1.0049(2) 0.67046(19) 0.84670(14) 0.0526(6) Uani 1 1 d . . . . .
H76 H 0.990693 0.737761 0.834081 0.063 Uiso 1 1 calc R U . . .
C11 C 0.97473(19) -0.09868(17) 0.14024(11) 0.0410(4) Uani 1 1 d . . . . .
C83 C 1.0527(2) 0.6086(2) 0.69310(14) 0.0504(5) Uani 1 1 d . . . . .
H83A H 1.030917 0.592527 0.641749 0.076 Uiso 1 1 calc R U . . .
H83B H 1.125499 0.580538 0.709187 0.076 Uiso 1 1 calc R U . . .
H83C H 1.058276 0.689800 0.714895 0.076 Uiso 1 1 calc R U . . .
C29 C 1.01551(17) 0.33852(17) 0.30186(13) 0.0418(5) Uani 1 1 d . . . . .
C16 C 1.0803(2) -0.11363(19) 0.11444(13) 0.0492(5) Uani 1 1 d . . . . .
H16 H 1.053996 -0.141335 0.061812 0.059 Uiso 1 1 calc R U . . .
C116 C 0.4214(3) 0.7604(2) 0.53969(14) 0.0652(7) Uani 1 1 d . . . . .
H11D H 0.496413 0.734708 0.544039 0.098 Uiso 1 1 calc R U . . .
H11E H 0.393425 0.777608 0.494765 0.098 Uiso 1 1 calc R U . . .
H11F H 0.370474 0.701413 0.541374 0.098 Uiso 1 1 calc R U . . .
C121 C 0.1387(2) 0.9185(2) 0.64874(15) 0.0559(6) Uani 1 1 d . . . . .
H121 H 0.208147 0.926283 0.639091 0.067 Uiso 1 1 calc R U . . .
C77 C 1.0347(3) 0.6713(2) 0.91746(15) 0.0627(7) Uani 1 1 d . . . . .
H77 H 1.041714 0.740063 0.953291 0.075 Uiso 1 1 calc R U . . .
C32 C 1.1224(2) 0.2759(2) 0.32133(16) 0.0554(6) Uani 1 1 d . . . . .
H32A H 1.103518 0.194993 0.299219 0.083 Uiso 1 1 calc R U . . .
H32B H 1.149808 0.291139 0.372586 0.083 Uiso 1 1 calc R U . . .
H32C H 1.180922 0.302222 0.304394 0.083 Uiso 1 1 calc R U . . .
C135 C 0.1968(2) 1.0035(2) 0.90234(13) 0.0498(5) Uani 1 1 d . . . . .
H135 H 0.217761 1.029449 0.954964 0.060 Uiso 1 1 calc R U . . .
C52 C 0.44438(18) 0.87062(18) 0.12813(12) 0.0431(5) Uani 1 1 d . . . . .
C61 C 0.5131(2) 0.8015(2) 0.35442(14) 0.0546(6) Uani 1 1 d . . . . .
H61 H 0.505226 0.732445 0.364485 0.066 Uiso 1 1 calc R U . . .
C87 C 0.7217(2) 0.5393(2) 0.91090(14) 0.0561(6) Uani 1 1 d . . . . .
H87 H 0.789431 0.570142 0.946961 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8914(2) 0.2161(2) 0.09884(15) 0.0593(6) Uani 1 1 d . . . . .
H19 H 0.860654 0.147834 0.063233 0.071 Uiso 1 1 calc R U . . .
C86 C 0.72204(18) 0.5011(2) 0.84005(14) 0.0503(5) Uani 1 1 d . . . . .
H86 H 0.789796 0.505388 0.827921 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2273(2) 0.2862(2) 0.10162(18) 0.0658(7) Uani 1 1 d . . . . .
H51A H 0.250894 0.213769 0.079680 0.099 Uiso 1 1 calc R U . . .
H51B H 0.145867 0.285648 0.082962 0.099 Uiso 1 1 calc R U . . .
H51C H 0.247687 0.299415 0.152727 0.099 Uiso 1 1 calc R U . . .
C82 C 0.8616(3) 0.3980(3) 0.55313(15) 0.0715(8) Uani 1 1 d . . . . .
H82A H 0.844318 0.337051 0.508931 0.107 Uiso 1 1 calc R U . . .
H82B H 0.914941 0.455617 0.552226 0.107 Uiso 1 1 calc R U . . .
H82C H 0.792503 0.431018 0.558629 0.107 Uiso 1 1 calc R U . . .
C15 C 0.8278(2) -0.1056(2) 0.32973(14) 0.0495(5) Uani 1 1 d . . . . .
H15A H 0.747010 -0.113458 0.305993 0.074 Uiso 1 1 calc R U . . .
H15B H 0.840621 -0.082797 0.380843 0.074 Uiso 1 1 calc R U . . .
H15C H 0.858342 -0.177550 0.315350 0.074 Uiso 1 1 calc R U . . .
C14 C 1.0351(3) 0.0842(3) 0.47101(14) 0.0658(7) Uani 1 1 d . . . . .
H14A H 0.996126 0.149580 0.463525 0.099 Uiso 1 1 calc R U . . .
H14B H 1.096077 0.107215 0.515260 0.099 Uiso 1 1 calc R U . . .
H14C H 0.982037 0.027753 0.473371 0.099 Uiso 1 1 calc R U . . .
C133 C -0.1702(3) 0.8206(3) 0.54100(17) 0.0824(9) Uani 1 1 d . . . . .
H13G H -0.221536 0.774036 0.552804 0.124 Uiso 1 1 calc R U . . .
H13H H -0.147768 0.775558 0.500697 0.124 Uiso 1 1 calc R U . . .
H13I H -0.208080 0.883987 0.528962 0.124 Uiso 1 1 calc R U . . .
C99 C 0.4539(3) 0.3552(3) 0.54475(16) 0.0779(9) Uani 1 1 d . . . . .
H99A H 0.461882 0.430446 0.539605 0.117 Uiso 1 1 calc R U . . .
H99B H 0.402787 0.305542 0.501321 0.117 Uiso 1 1 calc R U . . .
H99C H 0.527460 0.325733 0.553899 0.117 Uiso 1 1 calc R U . . .
C119 C 0.6408(2) 1.1975(2) 0.88074(16) 0.0588(6) Uani 1 1 d . . . . .
H11G H 0.713639 1.179128 0.906215 0.088 Uiso 1 1 calc R U . . .
H11H H 0.637101 1.278832 0.895742 0.088 Uiso 1 1 calc R U . . .
H11I H 0.631647 1.172275 0.830017 0.088 Uiso 1 1 calc R U . . .
C31 C 1.0909(4) 0.4890(3) 0.46492(18) 0.0849(10) Uani 1 1 d . . . . .
H31A H 1.167717 0.468364 0.479131 0.127 Uiso 1 1 calc R U . . .
H31B H 1.037727 0.422563 0.451641 0.127 Uiso 1 1 calc R U . . .
H31C H 1.077017 0.546313 0.504279 0.127 Uiso 1 1 calc R U . . .
C65 C 0.6184(3) 1.1099(3) 0.46046(17) 0.0814(9) Uani 1 1 d . . . . .
H65A H 0.650721 1.166154 0.444336 0.122 Uiso 1 1 calc R U . . .
H65B H 0.677126 1.089113 0.496265 0.122 Uiso 1 1 calc R U . . .
H65C H 0.559116 1.141194 0.480760 0.122 Uiso 1 1 calc R U . . .
C48 C 0.6472(3) 0.5151(3) 0.44730(14) 0.0692(7) Uani 1 1 d . . . . .
H48A H 0.703802 0.470080 0.431062 0.104 Uiso 1 1 calc R U . . .
H48B H 0.625546 0.486858 0.482183 0.104 Uiso 1 1 calc R U . . .
H48C H 0.678303 0.593564 0.468769 0.104 Uiso 1 1 calc R U . . .
H9A H 1.202(3) 0.338(3) 0.8860(19) 0.083 Uiso 1 1 d . U . . .
H15 H 0.205(3) 1.154(3) 0.8840(17) 0.073(9) Uiso 1 1 d . . . . .
H10A H 0.801(3) 0.557(3) 0.6936(17) 0.073(9) Uiso 1 1 d . . . . .
H13 H 0.611(3) 0.736(3) 0.6794(17) 0.076(10) Uiso 1 1 d . . . . .
H11 H 0.613(3) 0.556(3) 0.6844(17) 0.071(9) Uiso 1 1 d . . . . .
H2 H 0.883(3) 0.141(3) 0.3268(19) 0.085 Uiso 1 1 d . U . . .
H14 H 0.378(3) 1.141(3) 0.8729(18) 0.078(10) Uiso 1 1 d . . . . .
H5 H 0.679(3) 0.321(3) 0.3127(18) 0.079(10) Uiso 1 1 d . . . . .
H4 H 1.100(3) 0.550(3) 0.1227(17) 0.066(9) Uiso 1 1 d . . . . .
H1 H 1.098(3) -0.259(3) 0.1343(18) 0.081(10) Uiso 1 1 d . . . . .
H6 H 0.295(4) 0.545(4) 0.116(2) 0.100(12) Uiso 1 1 d . . . . .
H7 H 0.294(3) 0.736(3) 0.1280(19) 0.076(10) Uiso 1 1 d . . . . .
H8A H 0.683(3) 1.138(3) 0.3219(18) 0.075(10) Uiso 1 1 d . . . . .
H3A H 0.870(4) 0.333(3) 0.321(2) 0.098(12) Uiso 1 1 d . . . . .
H16A H -0.204(4) 0.734(4) 0.684(2) 0.118 Uiso 1 1 d . U . . .
H12 H 0.388(3) 0.331(3) 0.8783(17) 0.073(9) Uiso 1 1 d . . . . .
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'
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
C114 O13 H13 111(2) . . ?
C6 O2 H2 104(2) . . ?
C74 O10 H10A 109(2) . . ?
C97 O11 H11 111(2) . . ?
C101 O12 H12 107(2) . . ?
C33 O4 H4 109(2) . . ?
C125 O16 H16A 114(3) . . ?
C46 O5 H5 110(2) . . ?
C57 O8 H8A 105(2) . . ?
C67 O7 H7 109(3) . . ?
C118 O14 H14 111(2) . . ?
C29 O3 H3A 108(3) . . ?
C84 O9 H9A 110(2) . . ?
C50 O6 H6 106(2) . . ?
C135 O15 H15 114(2) . . ?
C16 O1 H1 107(2) . . ?
C115 C107 C106 118.79(18) . . ?
C115 C107 C108 107.48(17) . . ?
C106 C107 C108 133.57(17) . . ?
C89 C90 C91 133.37(18) . . ?
C98 C90 C91 107.20(17) . . ?
C98 C90 C89 119.24(19) . . ?
C130 C131 C132 133.44(19) . . ?
C126 C131 C132 107.31(18) . . ?
C126 C131 C130 119.16(19) . . ?
C5 C13 C12 108.33(16) . . ?
C1 C13 C5 119.52(19) . . ?
C1 C13 C12 132.12(19) . . ?
C45 C40 C39 108.21(17) . . ?
C41 C40 C39 131.73(18) . . ?
C41 C40 C45 120.03(18) . . ?
C75 C80 C81 107.29(17) . . ?
C75 C80 C79 119.39(18) . . ?
C79 C80 C81 133.14(18) . . ?
C107 C115 C114 111.55(17) . . ?
C103 C115 C107 122.48(19) . . ?
C103 C115 C114 125.95(18) . . ?
O13 C114 C115 112.04(16) . . ?
O13 C114 C117 106.54(16) . . ?
O13 C114 C113 113.19(16) . . ?
C115 C114 C117 110.73(17) . . ?
C115 C114 C113 101.45(15) . . ?
C113 C114 C117 113.01(17) . . ?
C28 C23 C22 108.69(17) . . ?
C24 C23 C22 131.98(19) . . ?
C24 C23 C28 119.3(2) . . ?
C124 C132 C131 108.45(17) . . ?
C120 C132 C131 132.1(2) . . ?
C120 C132 C124 119.4(2) . . ?
C73 C81 C80 108.19(16) . . ?
C69 C81 C80 131.79(18) . . ?
C69 C81 C73 119.99(18) . . ?
C107 C106 C118 126.03(18) . . ?
C105 C106 C107 117.33(18) . . ?
C105 C106 C118 116.58(19) . . ?
C58 C63 C64 108.65(17) . . ?
C62 C63 C58 119.3(2) . . ?
C62 C63 C64 132.04(19) . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 C14 123.4(2) . . ?
C3 C4 C14 119.6(2) . . ?
C13 C5 C6 110.52(17) . . ?
C4 C5 C13 121.73(19) . . ?
C4 C5 C6 127.74(18) . . ?
C92 C91 C90 131.93(19) . . ?
C92 C91 C96 119.7(2) . . ?
C96 C91 C90 108.38(17) . . ?
C21 C22 C23 133.69(18) . . ?
C30 C22 C23 107.27(18) . . ?
C30 C22 C21 118.96(19) . . ?
C47 C39 C40 107.20(17) . . ?
C47 C39 C38 119.11(18) . . ?
C38 C39 C40 133.58(18) . . ?
C40 C45 C46 110.85(17) . . ?
C44 C45 C40 121.12(18) . . ?
C44 C45 C46 128.03(19) . . ?
C113 C108 C107 108.20(16) . . ?
C109 C108 C107 132.05(19) . . ?
C109 C108 C113 119.69(19) . . ?
C63 C58 C57 110.29(19) . . ?
C59 C58 C63 121.66(19) . . ?
C59 C58 C57 128.05(19) . . ?
C45 C44 C48 122.9(2) . . ?
C43 C44 C45 117.06(19) . . ?
C43 C44 C48 120.0(2) . . ?
C39 C47 C46 111.68(17) . . ?
C35 C47 C39 122.08(19) . . ?
C35 C47 C46 126.24(18) . . ?
C23 C28 C29 110.24(19) . . ?
C27 C28 C23 121.7(2) . . ?
C27 C28 C29 128.0(2) . . ?
H10B C100 H10C 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C91 C92 H92 120.5 . . ?
C93 C92 C91 118.9(2) . . ?
C93 C92 H92 120.5 . . ?
C58 C59 C60 117.3(2) . . ?
C58 C59 C65 123.5(2) . . ?
C60 C59 C65 119.2(2) . . ?
C7 C12 C13 107.27(17) . . ?
C7 C12 C11 119.17(19) . . ?
C11 C12 C13 133.42(18) . . ?
C90 C89 C101 125.80(19) . . ?
C88 C89 C90 117.4(2) . . ?
C88 C89 C101 116.7(2) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.2(2) . . ?
C92 C93 H93 119.4 . . ?
C94 C93 C92 121.2(2) . . ?
C94 C93 H93 119.4 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C125 C134 H13A 109.5 . . ?
C125 C134 H13B 109.5 . . ?
C125 C134 H13C 109.5 . . ?
C81 C73 C74 110.61(17) . . ?
C72 C73 C81 121.12(18) . . ?
C72 C73 C74 128.27(18) . . ?
C80 C75 C74 111.90(17) . . ?
C76 C75 C80 122.2(2) . . ?
C76 C75 C74 125.87(19) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.3(2) . . ?
C47 C35 H35 120.6 . . ?
C36 C35 C47 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C115 C103 H103 120.7 . . ?
C104 C103 C115 118.6(2) . . ?
C104 C103 H103 120.7 . . ?
C12 C7 C6 112.14(17) . . ?
C8 C7 C12 122.2(2) . . ?
C8 C7 C6 125.68(19) . . ?
C73 C72 C71 117.0(2) . . ?
C73 C72 C82 123.2(2) . . ?
C71 C72 C82 119.8(2) . . ?
C96 C95 C94 117.2(2) . . ?
C96 C95 C99 123.4(2) . . ?
C94 C95 C99 119.4(2) . . ?
C131 C130 C135 125.7(2) . . ?
C129 C130 C131 117.2(2) . . ?
C129 C130 C135 117.1(2) . . ?
O2 C6 C5 113.25(16) . . ?
O2 C6 C7 112.09(16) . . ?
O2 C6 C15 106.81(16) . . ?
C7 C6 C5 101.19(15) . . ?
C7 C6 C15 110.95(17) . . ?
C15 C6 C5 112.63(17) . . ?
C80 C79 C84 125.74(19) . . ?
C78 C79 C80 117.0(2) . . ?
C78 C79 C84 117.2(2) . . ?
C132 C124 C125 110.34(18) . . ?
C123 C124 C132 121.6(2) . . ?
C123 C124 C125 128.1(2) . . ?
C90 C98 C97 111.65(18) . . ?
C86 C98 C90 121.9(2) . . ?
C86 C98 C97 126.45(19) . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.3(2) . . ?
C42 C43 H43 119.3 . . ?
C72 C71 H71 119.0 . . ?
C70 C71 C72 121.9(2) . . ?
C70 C71 H71 119.0 . . ?
C130 C129 H129 118.6 . . ?
C128 C129 C130 122.9(2) . . ?
C128 C129 H129 118.6 . . ?
C113 C112 C111 116.7(2) . . ?
C113 C112 C116 123.5(2) . . ?
C111 C112 C116 119.9(2) . . ?
C55 C56 C64 121.7(2) . . ?
C55 C56 C57 126.72(19) . . ?
C64 C56 C57 111.54(18) . . ?
C56 C64 C63 107.24(18) . . ?
C56 C64 C52 118.95(19) . . ?
C52 C64 C63 133.69(18) . . ?
C128 C127 H127 120.7 . . ?
C128 C127 C126 118.7(2) . . ?
C126 C127 H127 120.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C81 C69 H69 120.6 . . ?
C70 C69 C81 118.7(2) . . ?
C70 C69 H69 120.6 . . ?
C89 C88 H88 118.7 . . ?
C87 C88 C89 122.6(2) . . ?
C87 C88 H88 118.7 . . ?
C109 C110 H110 119.4 . . ?
C111 C110 H110 119.4 . . ?
C111 C110 C109 121.2(2) . . ?
C28 C27 C26 117.1(2) . . ?
C28 C27 C31 123.8(2) . . ?
C26 C27 C31 119.2(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
O10 C74 C73 113.20(16) . . ?
O10 C74 C75 112.28(17) . . ?
O10 C74 C83 106.22(16) . . ?
C73 C74 C83 112.61(17) . . ?
C75 C74 C73 101.40(15) . . ?
C75 C74 C83 111.26(18) . . ?
C129 C128 H128 120.0 . . ?
C127 C128 C129 120.0(2) . . ?
C127 C128 H128 120.0 . . ?
O12 C101 C89 113.16(17) . . ?
O12 C101 H101 107.5 . . ?
O12 C101 C102 108.48(19) . . ?
C89 C101 H101 107.5 . . ?
C89 C101 C102 112.42(18) . . ?
C102 C101 H101 107.5 . . ?
C22 C21 C33 125.59(19) . . ?
C20 C21 C22 117.5(2) . . ?
C20 C21 C33 116.8(2) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C39 C38 C50 126.16(19) . . ?
C37 C38 C39 117.49(19) . . ?
C37 C38 C50 116.29(19) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C1 C2 H2A 119.4 . . ?
C1 C2 C3 121.2(2) . . ?
C3 C2 H2A 119.4 . . ?
C21 C20 H20 118.7 . . ?
C19 C20 C21 122.6(2) . . ?
C19 C20 H20 118.7 . . ?
H13D C136 H13E 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C135 C136 H13D 109.5 . . ?
C135 C136 H13E 109.5 . . ?
C135 C136 H13F 109.5 . . ?
O16 C125 C134 106.09(17) . . ?
O16 C125 C124 113.41(17) . . ?
O16 C125 C126 112.18(17) . . ?
C124 C125 C134 112.78(17) . . ?
C126 C125 C134 110.60(19) . . ?
C126 C125 C124 101.91(16) . . ?
C71 C70 C69 121.0(2) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C91 C96 C97 110.31(18) . . ?
C95 C96 C91 121.47(19) . . ?
C95 C96 C97 128.21(19) . . ?
C13 C1 H1A 120.6 . . ?
C2 C1 C13 118.8(2) . . ?
C2 C1 H1A 120.6 . . ?
C124 C123 C122 117.2(2) . . ?
C124 C123 C133 123.8(2) . . ?
C122 C123 C133 119.0(2) . . ?
C131 C126 C125 111.61(18) . . ?
C127 C126 C131 122.2(2) . . ?
C127 C126 C125 126.2(2) . . ?
C54 C53 H53 118.8 . . ?
C54 C53 C52 122.5(2) . . ?
C52 C53 H53 118.8 . . ?
C108 C113 C114 110.77(17) . . ?
C112 C113 C114 127.46(18) . . ?
C112 C113 C108 121.77(19) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.7(2) . . ?
C11 C10 H10 118.6 . . ?
O5 C46 C45 113.41(16) . . ?
O5 C46 C47 112.24(16) . . ?
O5 C46 C49 106.29(16) . . ?
C45 C46 C49 112.56(17) . . ?
C47 C46 C45 101.57(15) . . ?
C47 C46 C49 110.90(17) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
O6 C50 C38 112.80(17) . . ?
O6 C50 H50 107.6 . . ?
O6 C50 C51 108.1(2) . . ?
C38 C50 H50 107.6 . . ?
C51 C50 C38 112.89(19) . . ?
C51 C50 H50 107.6 . . ?
O14 C118 C106 112.98(18) . . ?
O14 C118 H118 107.6 . . ?
O14 C118 C119 108.2(2) . . ?
C106 C118 H118 107.6 . . ?
C106 C118 C119 112.61(19) . . ?
C119 C118 H118 107.6 . . ?
C22 C30 C29 111.56(18) . . ?
C18 C30 C22 122.1(2) . . ?
C18 C30 C29 126.35(19) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.9 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C108 C109 H109 120.6 . . ?
C110 C109 C108 118.7(2) . . ?
C110 C109 H109 120.6 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O9 C84 C79 112.52(17) . . ?
O9 C84 C85 108.2(2) . . ?
O9 C84 H84 107.7 . . ?
C79 C84 C85 112.83(18) . . ?
C79 C84 H84 107.7 . . ?
C85 C84 H84 107.7 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.6(2) . . ?
C42 C41 H41 120.7 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C57 C66 H66A 109.5 . . ?
C57 C66 H66B 109.5 . . ?
C57 C66 H66C 109.5 . . ?
C79 C78 H78 118.8 . . ?
C77 C78 C79 122.3(2) . . ?
C77 C78 H78 118.8 . . ?
C43 C42 H42 119.2 . . ?
C41 C42 C43 121.7(2) . . ?
C41 C42 H42 119.2 . . ?
C106 C105 H105 118.7 . . ?
C104 C105 C106 122.6(2) . . ?
C104 C105 H105 118.7 . . ?
C112 C111 H111 119.1 . . ?
C110 C111 C112 121.9(2) . . ?
C110 C111 H111 119.1 . . ?
C93 C94 C95 121.4(2) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.3 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.7(2) . . ?
C25 C26 H26 119.2 . . ?
O11 C97 C100 105.94(16) . . ?
O11 C97 C98 112.33(17) . . ?
O11 C97 C96 113.37(17) . . ?
C98 C97 C100 110.99(18) . . ?
C98 C97 C96 101.84(16) . . ?
C96 C97 C100 112.53(18) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 C63 119.1(2) . . ?
C61 C62 H62 120.5 . . ?
C132 C120 H120 120.5 . . ?
C121 C120 C132 119.0(2) . . ?
C121 C120 H120 120.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
O4 C33 C21 113.33(18) . . ?
O4 C33 C34 108.4(2) . . ?
O4 C33 H33 107.4 . . ?
C21 C33 C34 112.62(19) . . ?
C21 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
O8 C57 C58 113.74(18) . . ?
O8 C57 C56 112.17(18) . . ?
O8 C57 C66 106.01(16) . . ?
C58 C57 C66 112.61(18) . . ?
C56 C57 C58 101.75(16) . . ?
C56 C57 C66 110.70(19) . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C123 C122 H122 119.5 . . ?
C121 C122 C123 121.0(2) . . ?
C121 C122 H122 119.5 . . ?
C30 C18 H18 120.6 . . ?
C19 C18 C30 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.1(2) . . ?
C61 C60 H60 119.5 . . ?
C103 C104 C105 120.2(2) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
O7 C67 C68 108.3(2) . . ?
O7 C67 H67 107.7 . . ?
O7 C67 C52 112.91(19) . . ?
C68 C67 H67 107.7 . . ?
C52 C67 C68 112.3(2) . . ?
C52 C67 H67 107.7 . . ?
C75 C76 H76 120.8 . . ?
C77 C76 C75 118.5(2) . . ?
C77 C76 H76 120.8 . . ?
C12 C11 C16 125.4(2) . . ?
C10 C11 C12 117.1(2) . . ?
C10 C11 C16 117.3(2) . . ?
C74 C83 H83A 109.5 . . ?
C74 C83 H83B 109.5 . . ?
C74 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C29 C28 113.25(18) . . ?
O3 C29 C30 112.19(17) . . ?
O3 C29 C32 106.06(16) . . ?
C28 C29 C32 112.66(18) . . ?
C30 C29 C28 101.85(16) . . ?
C30 C29 C32 110.98(19) . . ?
O1 C16 C17 108.7(2) . . ?
O1 C16 C11 112.94(18) . . ?
O1 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C11 C16 C17 113.21(18) . . ?
C11 C16 H16 107.2 . . ?
C112 C116 H11D 109.5 . . ?
C112 C116 H11E 109.5 . . ?
C112 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C120 C121 H121 119.2 . . ?
C122 C121 C120 121.7(2) . . ?
C122 C121 H121 119.2 . . ?
C78 C77 H77 119.7 . . ?
C76 C77 C78 120.6(2) . . ?
C76 C77 H77 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O15 C135 C130 112.49(19) . . ?
O15 C135 C136 108.5(2) . . ?
O15 C135 H135 107.6 . . ?
C130 C135 C136 112.88(19) . . ?
C130 C135 H135 107.6 . . ?
C136 C135 H135 107.6 . . ?
C64 C52 C67 125.4(2) . . ?
C53 C52 C64 117.7(2) . . ?
C53 C52 C67 116.7(2) . . ?
C62 C61 C60 121.5(2) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 119.9(2) . . ?
C86 C87 H87 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C98 C86 H86 120.6 . . ?
C87 C86 C98 118.9(2) . . ?
C87 C86 H86 120.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C123 C133 H13G 109.5 . . ?
C123 C133 H13H 109.5 . . ?
C123 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
O13 C114 1.432(2) . ?
O13 H13 0.85(4) . ?
O2 C6 1.433(2) . ?
O2 H2 0.87(4) . ?
O10 C74 1.438(2) . ?
O10 H10A 0.87(4) . ?
O11 C97 1.437(2) . ?
O11 H11 0.88(4) . ?
O12 C101 1.430(3) . ?
O12 H12 0.88(4) . ?
O4 C33 1.429(3) . ?
O4 H4 0.84(4) . ?
O16 C125 1.439(2) . ?
O16 H16A 0.88(5) . ?
O5 C46 1.436(2) . ?
O5 H5 0.91(4) . ?
O8 C57 1.433(2) . ?
O8 H8A 0.82(4) . ?
O7 C67 1.424(3) . ?
O7 H7 0.79(4) . ?
O14 C118 1.429(3) . ?
O14 H14 0.94(4) . ?
O3 C29 1.437(2) . ?
O3 H3A 0.90(4) . ?
O9 C84 1.433(3) . ?
O9 H9A 0.92(4) . ?
O6 C50 1.432(3) . ?
O6 H6 0.94(4) . ?
O15 C135 1.430(3) . ?
O15 H15 0.91(4) . ?
O1 C16 1.432(3) . ?
O1 H1 0.94(4) . ?
C107 C115 1.405(3) . ?
C107 C106 1.412(3) . ?
C107 C108 1.487(3) . ?
C90 C91 1.491(3) . ?
C90 C89 1.408(3) . ?
C90 C98 1.406(3) . ?
C131 C132 1.487(3) . ?
C131 C130 1.410(3) . ?
C131 C126 1.403(3) . ?
C13 C5 1.407(3) . ?
C13 C12 1.491(3) . ?
C13 C1 1.389(3) . ?
C40 C39 1.494(3) . ?
C40 C45 1.405(3) . ?
C40 C41 1.385(3) . ?
C80 C81 1.489(3) . ?
C80 C75 1.399(3) . ?
C80 C79 1.410(3) . ?
C115 C114 1.514(3) . ?
C115 C103 1.381(3) . ?
C114 C117 1.527(3) . ?
C114 C113 1.519(3) . ?
C23 C22 1.488(3) . ?
C23 C28 1.407(3) . ?
C23 C24 1.392(3) . ?
C132 C124 1.412(3) . ?
C132 C120 1.390(3) . ?
C81 C73 1.406(3) . ?
C81 C69 1.387(3) . ?
C106 C118 1.511(3) . ?
C106 C105 1.403(3) . ?
C63 C58 1.405(3) . ?
C63 C64 1.485(3) . ?
C63 C62 1.394(3) . ?
C4 C5 1.388(3) . ?
C4 C3 1.395(3) . ?
C4 C14 1.507(3) . ?
C5 C6 1.526(3) . ?
C91 C92 1.390(3) . ?
C91 C96 1.406(3) . ?
C22 C21 1.407(3) . ?
C22 C30 1.405(3) . ?
C39 C47 1.405(3) . ?
C39 C38 1.406(3) . ?
C45 C44 1.399(3) . ?
C45 C46 1.517(3) . ?
C108 C113 1.405(3) . ?
C108 C109 1.388(3) . ?
C58 C59 1.393(3) . ?
C58 C57 1.519(3) . ?
C44 C43 1.395(3) . ?
C44 C48 1.503(3) . ?
C47 C35 1.378(3) . ?
C47 C46 1.516(3) . ?
C28 C27 1.392(3) . ?
C28 C29 1.522(3) . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 C97 1.530(3) . ?
C92 H92 0.9300 . ?
C92 C93 1.384(3) . ?
C59 C60 1.397(3) . ?
C59 C65 1.503(4) . ?
C12 C7 1.398(3) . ?
C12 C11 1.407(3) . ?
C89 C88 1.399(3) . ?
C89 C101 1.512(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.385(3) . ?
C55 C54 1.370(4) . ?
C93 H93 0.9300 . ?
C93 C94 1.378(4) . ?
C134 H13A 0.9600 . ?
C134 H13B 0.9600 . ?
C134 H13C 0.9600 . ?
C134 C125 1.532(3) . ?
C73 C72 1.393(3) . ?
C73 C74 1.519(3) . ?
C75 C74 1.512(3) . ?
C75 C76 1.379(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(3) . ?
C37 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.382(3) . ?
C8 C9 1.365(4) . ?
C103 H103 0.9300 . ?
C103 C104 1.377(3) . ?
C7 C6 1.515(3) . ?
C72 C71 1.395(3) . ?
C72 C82 1.505(3) . ?
C95 C96 1.393(3) . ?
C95 C94 1.401(3) . ?
C95 C99 1.507(4) . ?
C130 C129 1.394(3) . ?
C130 C135 1.513(3) . ?
C6 C15 1.526(3) . ?
C79 C84 1.512(3) . ?
C79 C78 1.400(3) . ?
C124 C125 1.515(3) . ?
C124 C123 1.390(3) . ?
C98 C97 1.507(3) . ?
C98 C86 1.385(3) . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C42 1.376(3) . ?
C71 H71 0.9300 . ?
C71 C70 1.374(4) . ?
C129 H129 0.9300 . ?
C129 C128 1.381(4) . ?
C112 C113 1.396(3) . ?
C112 C111 1.398(3) . ?
C112 C116 1.506(3) . ?
C56 C64 1.405(3) . ?
C56 C57 1.513(3) . ?
C64 C52 1.407(3) . ?
C127 H127 0.9300 . ?
C127 C128 1.376(4) . ?
C127 C126 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.380(3) . ?
C88 H88 0.9300 . ?
C88 C87 1.383(4) . ?
C110 H110 0.9300 . ?
C110 C109 1.385(3) . ?
C110 C111 1.375(4) . ?
C27 C26 1.396(4) . ?
C27 C31 1.509(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(4) . ?
C74 C83 1.527(3) . ?
C128 H128 0.9300 . ?
C101 H101 0.9800 . ?
C101 C102 1.520(3) . ?
C21 C20 1.395(3) . ?
C21 C33 1.513(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C33 1.517(4) . ?
C38 C50 1.520(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.518(3) . ?
C2 H2A 0.9300 . ?
C2 C1 1.378(3) . ?
C2 C3 1.380(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(4) . ?
C136 H13D 0.9600 . ?
C136 H13E 0.9600 . ?
C136 H13F 0.9600 . ?
C136 C135 1.518(4) . ?
C125 C126 1.513(3) . ?
C70 H70 0.9300 . ?
C96 C97 1.521(3) . ?
C1 H1A 0.9300 . ?
C123 C122 1.405(4) . ?
C123 C133 1.504(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.385(4) . ?
C53 C52 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(4) . ?
C10 C11 1.393(3) . ?
C46 C49 1.531(3) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C84 1.520(3) . ?
C50 H50 0.9800 . ?
C50 C51 1.517(4) . ?
C118 H118 0.9800 . ?
C118 C119 1.519(3) . ?
C30 C18 1.383(3) . ?
C30 C29 1.513(3) . ?
C36 H36 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C109 H109 0.9300 . ?
C9 H9 0.9300 . ?
C84 H84 0.9800 . ?
C54 H54 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.375(3) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C57 1.530(3) . ?
C78 H78 0.9300 . ?
C78 C77 1.381(4) . ?
C42 H42 0.9300 . ?
C105 H105 0.9300 . ?
C105 C104 1.380(3) . ?
C111 H111 0.9300 . ?
C94 H94 0.9300 . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.371(4) . ?
C120 H120 0.9300 . ?
C120 C121 1.378(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C67 1.520(4) . ?
C33 H33 0.9800 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C122 H122 0.9300 . ?
C122 C121 1.376(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.384(4) . ?
C104 H104 0.9300 . ?
C67 H67 0.9800 . ?
C67 C52 1.518(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.373(4) . ?
C11 C16 1.513(3) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C29 C32 1.532(3) . ?
C16 H16 0.9800 . ?
C116 H11D 0.9600 . ?
C116 H11E 0.9600 . ?
C116 H11F 0.9600 . ?
C121 H121 0.9300 . ?
C77 H77 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C135 H135 0.9800 . ?
C61 H61 0.9300 . ?
C87 H87 0.9300 . ?
C87 C86 1.381(4) . ?
C19 H19 0.9300 . ?
C86 H86 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C133 H13G 0.9600 . ?
C133 H13H 0.9600 . ?
C133 H13I 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
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
O13 C114 C113 C108 -127.82(17) . . . . ?
O13 C114 C113 C112 52.2(3) . . . . ?
O16 C125 C126 C131 126.21(18) . . . . ?
O16 C125 C126 C127 -52.9(3) . . . . ?
O7 C67 C52 C64 54.3(3) . . . . ?
O7 C67 C52 C53 -130.0(2) . . . . ?
C107 C115 C114 O13 126.84(17) . . . . ?
C107 C115 C114 C117 -114.38(18) . . . . ?
C107 C115 C114 C113 5.8(2) . . . . ?
C107 C115 C103 C104 0.0(3) . . . . ?
C107 C106 C118 O14 51.5(3) . . . . ?
C107 C106 C118 C119 -71.5(3) . . . . ?
C107 C106 C105 C104 0.7(3) . . . . ?
C107 C108 C113 C114 6.8(2) . . . . ?
C107 C108 C113 C112 -173.29(18) . . . . ?
C107 C108 C109 C110 173.5(2) . . . . ?
C90 C91 C92 C93 175.0(2) . . . . ?
C90 C91 C96 C95 -173.65(18) . . . . ?
C90 C91 C96 C97 6.9(2) . . . . ?
C90 C89 C88 C87 1.2(3) . . . . ?
C90 C89 C101 O12 53.0(3) . . . . ?
C90 C89 C101 C102 -70.3(3) . . . . ?
C90 C98 C97 O11 127.90(17) . . . . ?
C90 C98 C97 C100 -113.71(19) . . . . ?
C90 C98 C97 C96 6.3(2) . . . . ?
C90 C98 C86 C87 -0.5(3) . . . . ?
C131 C132 C124 C125 5.7(2) . . . . ?
C131 C132 C124 C123 -175.30(18) . . . . ?
C131 C132 C120 C121 176.1(2) . . . . ?
C131 C130 C129 C128 1.4(3) . . . . ?
C131 C130 C135 O15 56.4(3) . . . . ?
C131 C130 C135 C136 -66.8(3) . . . . ?
C13 C5 C6 O2 -127.61(17) . . . . ?
C13 C5 C6 C7 -7.47(19) . . . . ?
C13 C5 C6 C15 111.05(19) . . . . ?
C13 C12 C7 C8 177.19(18) . . . . ?
C13 C12 C7 C6 -1.4(2) . . . . ?
C13 C12 C11 C10 -176.5(2) . . . . ?
C13 C12 C11 C16 -0.4(3) . . . . ?
C40 C39 C47 C35 177.71(18) . . . . ?
C40 C39 C47 C46 -1.6(2) . . . . ?
C40 C39 C38 C37 -176.75(19) . . . . ?
C40 C39 C38 C50 0.3(3) . . . . ?
C40 C45 C44 C43 -2.5(3) . . . . ?
C40 C45 C44 C48 176.3(2) . . . . ?
C40 C45 C46 O5 -127.67(18) . . . . ?
C40 C45 C46 C47 -7.04(19) . . . . ?
C40 C45 C46 C49 111.61(19) . . . . ?
C40 C41 C42 C43 -0.6(3) . . . . ?
C80 C81 C73 C72 -172.54(17) . . . . ?
C80 C81 C73 C74 7.4(2) . . . . ?
C80 C81 C69 C70 173.9(2) . . . . ?
C80 C75 C74 O10 126.64(17) . . . . ?
C80 C75 C74 C73 5.5(2) . . . . ?
C80 C75 C74 C83 -114.45(19) . . . . ?
C80 C75 C76 C77 0.0(3) . . . . ?
C80 C79 C84 O9 56.3(3) . . . . ?
C80 C79 C84 C85 -66.5(3) . . . . ?
C80 C79 C78 C77 1.7(3) . . . . ?
C115 C107 C106 C118 176.79(19) . . . . ?
C115 C107 C106 C105 -0.4(3) . . . . ?
C115 C107 C108 C113 -2.9(2) . . . . ?
C115 C107 C108 C109 -179.8(2) . . . . ?
C115 C114 C113 C108 -7.60(19) . . . . ?
C115 C114 C113 C112 172.45(19) . . . . ?
C115 C103 C104 C105 0.3(4) . . . . ?
C114 C115 C103 C104 178.0(2) . . . . ?
C23 C22 C21 C20 -176.6(2) . . . . ?
C23 C22 C21 C33 -0.2(4) . . . . ?
C23 C22 C30 C18 176.91(19) . . . . ?
C23 C22 C30 C29 -2.2(2) . . . . ?
C23 C28 C27 C26 -1.3(3) . . . . ?
C23 C28 C27 C31 179.5(3) . . . . ?
C23 C28 C29 O3 -126.94(19) . . . . ?
C23 C28 C29 C30 -6.3(2) . . . . ?
C23 C28 C29 C32 112.7(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C132 C131 C130 C129 -177.4(2) . . . . ?
C132 C131 C130 C135 -0.8(3) . . . . ?
C132 C131 C126 C127 177.76(19) . . . . ?
C132 C131 C126 C125 -1.4(2) . . . . ?
C132 C124 C125 O16 -127.00(18) . . . . ?
C132 C124 C125 C134 112.4(2) . . . . ?
C132 C124 C125 C126 -6.2(2) . . . . ?
C132 C124 C123 C122 -2.3(3) . . . . ?
C132 C124 C123 C133 179.0(2) . . . . ?
C132 C120 C121 C122 0.4(4) . . . . ?
C81 C80 C75 C74 -1.4(2) . . . . ?
C81 C80 C75 C76 177.33(19) . . . . ?
C81 C80 C79 C84 -0.3(3) . . . . ?
C81 C80 C79 C78 -176.8(2) . . . . ?
C81 C73 C72 C71 -2.8(3) . . . . ?
C81 C73 C72 C82 175.6(2) . . . . ?
C81 C73 C74 O10 -128.33(18) . . . . ?
C81 C73 C74 C75 -7.84(19) . . . . ?
C81 C73 C74 C83 111.2(2) . . . . ?
C81 C69 C70 C71 -0.5(3) . . . . ?
C106 C107 C115 C114 -178.22(16) . . . . ?
C106 C107 C115 C103 0.1(3) . . . . ?
C106 C107 C108 C113 172.4(2) . . . . ?
C106 C107 C108 C109 -4.6(4) . . . . ?
C106 C105 C104 C103 -0.7(4) . . . . ?
C63 C58 C59 C60 -3.3(3) . . . . ?
C63 C58 C59 C65 176.3(2) . . . . ?
C63 C58 C57 O8 -128.16(19) . . . . ?
C63 C58 C57 C56 -7.3(2) . . . . ?
C63 C58 C57 C66 111.2(2) . . . . ?
C63 C64 C52 C53 -176.0(2) . . . . ?
C63 C64 C52 C67 -0.3(4) . . . . ?
C63 C62 C61 C60 0.3(4) . . . . ?
C4 C5 C6 O2 52.6(3) . . . . ?
C4 C5 C6 C7 172.73(19) . . . . ?
C4 C5 C6 C15 -68.8(3) . . . . ?
C5 C13 C12 C7 -3.5(2) . . . . ?
C5 C13 C12 C11 172.1(2) . . . . ?
C5 C13 C1 C2 -3.9(3) . . . . ?
C5 C4 C3 C2 -2.3(4) . . . . ?
C91 C90 C89 C88 -175.5(2) . . . . ?
C91 C90 C89 C101 0.9(3) . . . . ?
C91 C90 C98 C97 -2.5(2) . . . . ?
C91 C90 C98 C86 176.58(19) . . . . ?
C91 C92 C93 C94 0.0(4) . . . . ?
C91 C96 C97 O11 -128.87(18) . . . . ?
C91 C96 C97 C100 110.9(2) . . . . ?
C91 C96 C97 C98 -8.0(2) . . . . ?
C22 C23 C28 C27 -176.17(19) . . . . ?
C22 C23 C28 C29 5.3(2) . . . . ?
C22 C23 C24 C25 176.4(2) . . . . ?
C22 C21 C20 C19 1.0(3) . . . . ?
C22 C21 C33 O4 54.1(3) . . . . ?
C22 C21 C33 C34 -69.3(3) . . . . ?
C22 C30 C18 C19 0.2(3) . . . . ?
C22 C30 C29 O3 126.53(18) . . . . ?
C22 C30 C29 C28 5.1(2) . . . . ?
C22 C30 C29 C32 -115.02(19) . . . . ?
C39 C40 C45 C44 -173.64(17) . . . . ?
C39 C40 C45 C46 6.5(2) . . . . ?
C39 C40 C41 C42 174.8(2) . . . . ?
C39 C47 C35 C36 -0.1(3) . . . . ?
C39 C47 C46 O5 126.58(17) . . . . ?
C39 C47 C46 C45 5.1(2) . . . . ?
C39 C47 C46 C49 -114.70(19) . . . . ?
C39 C38 C50 O6 53.5(3) . . . . ?
C39 C38 C50 C51 -69.4(3) . . . . ?
C45 C40 C39 C47 -3.0(2) . . . . ?
C45 C40 C39 C38 173.0(2) . . . . ?
C45 C40 C41 C42 -3.1(3) . . . . ?
C45 C44 C43 C42 -1.3(3) . . . . ?
C108 C107 C115 C114 -2.2(2) . . . . ?
C108 C107 C115 C103 176.13(18) . . . . ?
C108 C107 C106 C118 2.0(3) . . . . ?
C108 C107 C106 C105 -175.2(2) . . . . ?
C58 C63 C64 C56 -3.2(2) . . . . ?
C58 C63 C64 C52 172.8(2) . . . . ?
C58 C63 C62 C61 -3.5(3) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C44 C45 C46 O5 52.5(3) . . . . ?
C44 C45 C46 C47 173.11(19) . . . . ?
C44 C45 C46 C49 -68.3(3) . . . . ?
C44 C43 C42 C41 2.9(4) . . . . ?
C47 C39 C38 C37 -1.1(3) . . . . ?
C47 C39 C38 C50 176.01(19) . . . . ?
C47 C35 C36 C37 -0.7(4) . . . . ?
C28 C23 C22 C21 174.7(2) . . . . ?
C28 C23 C22 C30 -1.9(2) . . . . ?
C28 C23 C24 C25 -2.6(3) . . . . ?
C28 C27 C26 C25 -0.9(4) . . . . ?
C92 C91 C96 C95 4.9(3) . . . . ?
C92 C91 C96 C97 -174.56(18) . . . . ?
C92 C93 C94 C95 1.7(4) . . . . ?
C59 C58 C57 O8 52.6(3) . . . . ?
C59 C58 C57 C56 173.4(2) . . . . ?
C59 C58 C57 C66 -68.0(3) . . . . ?
C59 C60 C61 C62 1.5(4) . . . . ?
C12 C13 C5 C4 -173.12(18) . . . . ?
C12 C13 C5 C6 7.1(2) . . . . ?
C12 C13 C1 C2 173.7(2) . . . . ?
C12 C7 C6 O2 126.26(17) . . . . ?
C12 C7 C6 C5 5.3(2) . . . . ?
C12 C7 C6 C15 -114.42(19) . . . . ?
C12 C11 C16 O1 56.3(3) . . . . ?
C12 C11 C16 C17 -67.7(3) . . . . ?
C89 C90 C91 C92 -6.2(4) . . . . ?
C89 C90 C91 C96 172.1(2) . . . . ?
C89 C90 C98 C97 -178.25(17) . . . . ?
C89 C90 C98 C86 0.9(3) . . . . ?
C89 C88 C87 C86 -0.8(4) . . . . ?
C55 C56 C64 C63 177.13(19) . . . . ?
C55 C56 C64 C52 0.5(3) . . . . ?
C55 C56 C57 O8 -51.4(3) . . . . ?
C55 C56 C57 C58 -173.3(2) . . . . ?
C55 C56 C57 C66 66.8(3) . . . . ?
C134 C125 C126 C131 -115.57(19) . . . . ?
C134 C125 C126 C127 65.3(3) . . . . ?
C73 C81 C69 C70 -4.1(3) . . . . ?
C73 C72 C71 C70 -1.9(3) . . . . ?
C75 C80 C81 C73 -3.7(2) . . . . ?
C75 C80 C81 C69 178.1(2) . . . . ?
C75 C80 C79 C84 174.14(18) . . . . ?
C75 C80 C79 C78 -2.4(3) . . . . ?
C75 C76 C77 C78 -0.8(4) . . . . ?
C37 C38 C50 O6 -129.4(2) . . . . ?
C37 C38 C50 C51 107.8(2) . . . . ?
C35 C47 C46 O5 -52.7(3) . . . . ?
C35 C47 C46 C45 -174.14(19) . . . . ?
C35 C47 C46 C49 66.0(3) . . . . ?
C8 C7 C6 O2 -52.3(3) . . . . ?
C8 C7 C6 C5 -173.27(19) . . . . ?
C8 C7 C6 C15 67.0(3) . . . . ?
C103 C115 C114 O13 -51.4(3) . . . . ?
C103 C115 C114 C117 67.4(3) . . . . ?
C103 C115 C114 C113 -172.41(19) . . . . ?
C7 C12 C11 C10 -1.3(3) . . . . ?
C7 C12 C11 C16 174.77(18) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C72 C73 C74 O10 51.7(3) . . . . ?
C72 C73 C74 C75 172.14(19) . . . . ?
C72 C73 C74 C83 -68.9(3) . . . . ?
C72 C71 C70 C69 3.6(3) . . . . ?
C95 C96 C97 O11 51.7(3) . . . . ?
C95 C96 C97 C100 -68.5(3) . . . . ?
C95 C96 C97 C98 172.6(2) . . . . ?
C130 C131 C132 C124 173.7(2) . . . . ?
C130 C131 C132 C120 -5.3(4) . . . . ?
C130 C131 C126 C127 0.8(3) . . . . ?
C130 C131 C126 C125 -178.38(17) . . . . ?
C130 C129 C128 C127 -0.6(4) . . . . ?
C79 C80 C81 C73 171.2(2) . . . . ?
C79 C80 C81 C69 -7.0(4) . . . . ?
C79 C80 C75 C74 -177.16(16) . . . . ?
C79 C80 C75 C76 1.6(3) . . . . ?
C79 C78 C77 C76 -0.1(4) . . . . ?
C124 C132 C120 C121 -2.8(3) . . . . ?
C124 C125 C126 C131 4.6(2) . . . . ?
C124 C125 C126 C127 -174.6(2) . . . . ?
C124 C123 C122 C121 -0.1(4) . . . . ?
C98 C90 C91 C92 179.0(2) . . . . ?
C98 C90 C91 C96 -2.8(2) . . . . ?
C98 C90 C89 C88 -1.1(3) . . . . ?
C98 C90 C89 C101 175.31(18) . . . . ?
C117 C114 C113 C108 110.97(19) . . . . ?
C117 C114 C113 C112 -69.0(3) . . . . ?
C129 C130 C135 O15 -127.0(2) . . . . ?
C129 C130 C135 C136 109.8(3) . . . . ?
C56 C55 C54 C53 -0.7(4) . . . . ?
C56 C64 C52 C53 -0.4(3) . . . . ?
C56 C64 C52 C67 175.3(2) . . . . ?
C64 C63 C58 C59 -173.92(19) . . . . ?
C64 C63 C58 C57 6.8(2) . . . . ?
C64 C63 C62 C61 175.3(2) . . . . ?
C64 C56 C57 O8 127.28(18) . . . . ?
C64 C56 C57 C58 5.4(2) . . . . ?
C64 C56 C57 C66 -114.5(2) . . . . ?
C24 C23 C22 C21 -4.4(4) . . . . ?
C24 C23 C22 C30 179.0(2) . . . . ?
C24 C23 C28 C27 3.1(3) . . . . ?
C24 C23 C28 C29 -175.45(18) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C69 C81 C73 C72 5.9(3) . . . . ?
C69 C81 C73 C74 -174.12(17) . . . . ?
C88 C89 C101 O12 -130.5(2) . . . . ?
C88 C89 C101 C102 106.2(2) . . . . ?
C88 C87 C86 C98 0.5(4) . . . . ?
C27 C28 C29 O3 54.7(3) . . . . ?
C27 C28 C29 C30 175.3(2) . . . . ?
C27 C28 C29 C32 -65.7(3) . . . . ?
C74 C73 C72 C71 177.19(19) . . . . ?
C74 C73 C72 C82 -4.4(3) . . . . ?
C74 C75 C76 C77 178.6(2) . . . . ?
C128 C127 C126 C131 0.0(3) . . . . ?
C128 C127 C126 C125 179.0(2) . . . . ?
C101 C89 C88 C87 -175.6(2) . . . . ?
C21 C22 C30 C18 -0.3(3) . . . . ?
C21 C22 C30 C29 -179.45(17) . . . . ?
C21 C20 C19 C18 -1.1(4) . . . . ?
C38 C39 C47 C35 1.0(3) . . . . ?
C38 C39 C47 C46 -178.30(16) . . . . ?
C38 C37 C36 C35 0.6(4) . . . . ?
C20 C21 C33 O4 -129.4(2) . . . . ?
C20 C21 C33 C34 107.1(2) . . . . ?
C125 C124 C123 C122 176.5(2) . . . . ?
C125 C124 C123 C133 -2.2(4) . . . . ?
C96 C91 C92 C93 -3.2(3) . . . . ?
C96 C95 C94 C93 0.0(3) . . . . ?
C1 C13 C5 C4 5.0(3) . . . . ?
C1 C13 C5 C6 -174.82(17) . . . . ?
C1 C13 C12 C7 178.7(2) . . . . ?
C1 C13 C12 C11 -5.7(4) . . . . ?
C1 C2 C3 C4 3.3(4) . . . . ?
C123 C124 C125 O16 54.1(3) . . . . ?
C123 C124 C125 C134 -66.5(3) . . . . ?
C123 C124 C125 C126 174.9(2) . . . . ?
C123 C122 C121 C120 1.1(4) . . . . ?
C126 C131 C132 C124 -2.7(2) . . . . ?
C126 C131 C132 C120 178.4(2) . . . . ?
C126 C131 C130 C129 -1.4(3) . . . . ?
C126 C131 C130 C135 175.16(19) . . . . ?
C126 C127 C128 C129 -0.1(4) . . . . ?
C113 C108 C109 C110 -3.2(3) . . . . ?
C113 C112 C111 C110 -1.7(4) . . . . ?
C10 C11 C16 O1 -127.6(2) . . . . ?
C10 C11 C16 C17 108.3(2) . . . . ?
C46 C45 C44 C43 177.37(19) . . . . ?
C46 C45 C44 C48 -3.9(3) . . . . ?
C46 C47 C35 C36 179.1(2) . . . . ?
C118 C106 C105 C104 -176.7(2) . . . . ?
C30 C22 C21 C20 -0.3(3) . . . . ?
C30 C22 C21 C33 176.13(19) . . . . ?
C30 C18 C19 C20 0.4(4) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C36 C37 C38 C50 -177.0(2) . . . . ?
C109 C108 C113 C114 -175.85(17) . . . . ?
C109 C108 C113 C112 4.1(3) . . . . ?
C109 C110 C111 C112 2.6(4) . . . . ?
C9 C8 C7 C12 -0.1(3) . . . . ?
C9 C8 C7 C6 178.4(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C10 C11 C16 -175.3(2) . . . . ?
C84 C79 C78 C77 -175.2(2) . . . . ?
C54 C55 C56 C64 0.1(3) . . . . ?
C54 C55 C56 C57 178.7(2) . . . . ?
C54 C53 C52 C64 -0.2(4) . . . . ?
C54 C53 C52 C67 -176.3(2) . . . . ?
C41 C40 C39 C47 178.9(2) . . . . ?
C41 C40 C39 C38 -5.1(4) . . . . ?
C41 C40 C45 C44 4.7(3) . . . . ?
C41 C40 C45 C46 -175.14(17) . . . . ?
C78 C79 C84 O9 -127.2(2) . . . . ?
C78 C79 C84 C85 110.0(2) . . . . ?
C105 C106 C118 O14 -131.3(2) . . . . ?
C105 C106 C118 C119 105.7(2) . . . . ?
C111 C112 C113 C114 178.3(2) . . . . ?
C111 C112 C113 C108 -1.6(3) . . . . ?
C111 C110 C109 C108 -0.1(4) . . . . ?
C94 C95 C96 C91 -3.2(3) . . . . ?
C94 C95 C96 C97 176.11(19) . . . . ?
C3 C4 C5 C13 -1.9(3) . . . . ?
C3 C4 C5 C6 177.92(19) . . . . ?
C3 C2 C1 C13 -0.1(4) . . . . ?
C97 C98 C86 C87 178.5(2) . . . . ?
C62 C63 C58 C59 5.1(3) . . . . ?
C62 C63 C58 C57 -174.16(19) . . . . ?
C62 C63 C64 C56 177.9(2) . . . . ?
C62 C63 C64 C52 -6.1(4) . . . . ?
C120 C132 C124 C125 -175.16(18) . . . . ?
C120 C132 C124 C123 3.8(3) . . . . ?
C68 C67 C52 C64 -68.6(3) . . . . ?
C68 C67 C52 C53 107.2(3) . . . . ?
C33 C21 C20 C19 -175.8(2) . . . . ?
C57 C58 C59 C60 175.9(2) . . . . ?
C57 C58 C59 C65 -4.5(4) . . . . ?
C57 C56 C64 C63 -1.7(2) . . . . ?
C57 C56 C64 C52 -178.33(18) . . . . ?
C18 C30 C29 O3 -52.6(3) . . . . ?
C18 C30 C29 C28 -174.0(2) . . . . ?
C18 C30 C29 C32 65.9(3) . . . . ?
C76 C75 C74 O10 -52.1(3) . . . . ?
C76 C75 C74 C73 -173.2(2) . . . . ?
C76 C75 C74 C83 66.8(3) . . . . ?
C11 C12 C7 C8 0.9(3) . . . . ?
C11 C12 C7 C6 -177.78(16) . . . . ?
C11 C10 C9 C8 -0.3(4) . . . . ?
C29 C28 C27 C26 176.9(2) . . . . ?
C29 C28 C27 C31 -2.3(4) . . . . ?
C29 C30 C18 C19 179.3(2) . . . . ?
C116 C112 C113 C114 -3.8(3) . . . . ?
C116 C112 C113 C108 176.3(2) . . . . ?
C116 C112 C111 C110 -179.7(3) . . . . ?
C135 C130 C129 C128 -175.5(2) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C86 C98 C97 O11 -51.2(3) . . . . ?
C86 C98 C97 C100 67.2(3) . . . . ?
C86 C98 C97 C96 -172.8(2) . . . . ?
C82 C72 C71 C70 179.6(2) . . . . ?
C14 C4 C5 C13 176.3(2) . . . . ?
C14 C4 C5 C6 -3.9(3) . . . . ?
C14 C4 C3 C2 179.5(3) . . . . ?
C133 C123 C122 C121 178.6(3) . . . . ?
C99 C95 C96 C91 175.5(2) . . . . ?
C99 C95 C96 C97 -5.2(4) . . . . ?
C99 C95 C94 C93 -178.8(3) . . . . ?
C31 C27 C26 C25 178.3(3) . . . . ?
C65 C59 C60 C61 -179.7(3) . . . . ?
C48 C44 C43 C42 180.0(2) . . . . ?
