#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/76/7127611.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_7127611
loop_
_publ_author_name
'Dusold, Carolin'
'Weiss, Corinna'
'Hampel, Frank'
'Hirsch, Andreas'
_publ_section_title
;
 Synthesis and crystal packing of perylene-derivatives with extreme
 sterically demanding pentaphenylbenzene bay-substituents.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              583
_journal_page_last               586
_journal_paper_doi               10.1039/d0cc07773a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C176 H220 O8'
_chemical_formula_sum            'C176 H220 O8'
_chemical_formula_weight         2463.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2020-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-26 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.764(2)
_cell_angle_beta                 95.876(2)
_cell_angle_gamma                95.998(2)
_cell_formula_units_Z            2
_cell_length_a                   15.3455(4)
_cell_length_b                   18.7629(5)
_cell_length_c                   28.3210(5)
_cell_measurement_reflns_used    14768
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.3530
_cell_measurement_theta_min      2.8930
_cell_volume                     7731.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  -2.00   1.00    1.70    --  -42.06 125.00 -30.00   88
  2  ω    -69.00  31.00   1.00    1.70    --  -42.06  57.00 -90.00  100
  3  ω   -111.00 -14.00   1.00    1.70    --  -42.06 -57.00 120.00   97
  4  ω    124.00 176.00   1.00    6.79    --  104.13  61.00  30.00   52
  5  ω     33.00 126.00   1.00    6.79    --  104.13 -61.00  90.00   93
  6  ω     62.00 110.00   1.00    6.79    --  104.13 -94.00 -30.00   48
  7  ω     21.00 110.00   1.00    6.79    --  104.13 -94.00  90.00   89
  8  ω     43.00 129.00   1.00    6.79    --  104.13 -45.00 -30.00   86
  9  ω     33.00 126.00   1.00    6.79    --  104.13 -45.00-120.00   93
 10  ω     24.00 109.00   1.00    6.79    --  104.13 -94.00-120.00   85
 11  ω     18.00 178.00   1.00    6.79    --  104.13   0.00  30.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108284000
_diffrn_orient_matrix_UB_12      0.0860605000
_diffrn_orient_matrix_UB_13      0.0144926000
_diffrn_orient_matrix_UB_21      0.0763948000
_diffrn_orient_matrix_UB_22      0.0004378000
_diffrn_orient_matrix_UB_23      -0.0312721000
_diffrn_orient_matrix_UB_31      -0.0665595000
_diffrn_orient_matrix_UB_32      -0.0037238000
_diffrn_orient_matrix_UB_33      -0.0454704000
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48409
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.412
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and MeOH  by solvent layering'
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.207
_refine_diff_density_max         2.029
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         29169
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.537
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1307
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3528
_refine_ls_wR_factor_ref         0.3996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21002
_reflns_number_total             29169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07773a2.cif
_cod_data_source_block           20hir_cd02_2
_cod_depositor_comments
'Adding full bibliography for 7127610--7127611.cif.'
_cod_database_code               7127611
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H 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.
;
_reflns_odcompleteness_completeness 99.00
_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 C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C1b-C146 \\sim C1b-C1f \\sim C142-C141
 with sigma of 0.02
 C1b-C1f \\sim C145-C144
 with sigma of 0.02
 C1e-C99a \\sim C1a-C99a \\sim C1c-C99a \\sim C102-C99 \\sim C100-C99 \\sim
C101-C99
 with sigma of 0.02
 C145-C146 \\sim C1b-C146
 with sigma of 0.02
 C1d-C142 \\sim C143-C142
 with sigma of 0.02
 C1d-C1f \\sim C143-C144
 with sigma of 0.02
 C97a-C98 \\sim C97a-C96a
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C185) = Uanis(C184) = Uanis(C183) = Uanis(C182) = Uanis(C181) =
Uanis(C180) = Uanis(C179) = Uanis(C178) = Uanis(C177) = Uanis(C176)
Uanis(C99) = Uanis(C99a)
Uanis(C144) = Uanis(C1f)
Uanis(C99a) = Uanis(C99)
Uanis(C96a) = Uanis(C96)
Uanis(C1c) = Uanis(C1a) = Uanis(C102) = Uanis(C1e) = Uanis(C100) = Uanis(C101)
Uanis(C95a) = Uanis(C97a) = Uanis(C95) = Uanis(C97)
Uanis(C1b) = Uanis(C145)
Uanis(C1d) = Uanis(C143)
Uanis(C142) = Uanis(C1d) = Uanis(C143) = Uanis(C1f) = Uanis(C144)
4. Others
 Sof(H14E)=Sof(H14F)=Sof(C143)=Sof(H14I)=Sof(H14J)=Sof(C144)=Sof(H14K)=
 Sof(H14L)=Sof(C145)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(H14P)=Sof(H14Q)=1-FVAR(1)
 Sof(H14G)=Sof(H14H)=Sof(H14R)=Sof(H14S)=Sof(H14T)=Sof(C1b)=Sof(H14U)=
 Sof(H14V)=Sof(C1d)=Sof(H17H)=Sof(H17I)=Sof(C1f)=Sof(H18N)=Sof(H18O)=FVAR(1)
 Sof(H94)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(C97)=Sof(H97)=Sof(H98)=Sof(C99)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C101)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C102)=Sof(H10G)=Sof(H10H)=Sof(H10I)=1-FVAR(2)
 Sof(H94A)=Sof(H98A)=Sof(C96a)=Sof(C1a)=Sof(H13J)=Sof(H13K)=Sof(H13L)=
 Sof(C99a)=Sof(C97a)=Sof(H149)=Sof(C95a)=Sof(H161)=Sof(C1c)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C1e)=Sof(H17J)=Sof(H17K)=Sof(H17L)=FVAR(2)
5.a Riding coordinates:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C109(H10J,
 H10K,H10L), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C120(H12A,H12B,H12C),
 C121(H12D,H12E,H12F), C122(H12G,H12H,H12I), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C132(H13G,H13H,H13I), C1a(H13J,H13K,H13L), C146(H14R,H14S,H14T),
 C146(H14O,H14P,H14Q), C159(H15S,H15T,H15U), C1c(H16A,H16B,H16C), C172(H17E,
 H17F,H17G), C1e(H17J,H17K,H17L), C185(H18K,H18L,H18M)
5.b Secondary CH2 refined with riding coordinates:
 C136(H13M,H13N), C138(H13O,H13P), C139(H13Q,H13R), C140(H14A,H14B), C141(H14C,
 H14D), C142(H14E,H14F), C142(H14G,H14H), C143(H14I,H14J), C144(H14K,H14L),
 C145(H14M,H14N), C1b(H14U,H14V), C150(H15A,H15B), C151(H15C,H15D), C152(H15E,
 H15F), C153(H15G,H15H), C154(H15I,H15J), C155(H15K,H15L), C156(H15M,H15N),
 C157(H15O,H15P), C158(H15Q,H15R), C163(H16D,H16E), C164(H16F,H16G), C165(H16H,
 H16I), C166(H16J,H16K), C167(H16L,H16M), C168(H16N,H16O), C169(H16P,H16Q),
 C170(H17A,H17B), C171(H17C,H17D), C1d(H17H,H17I), C176(H17M,H17N), C177(H17O,
 H17P), C178(H17Q,H17R), C179(H17S,H17T), C180(H18A,H18B), C181(H18C,H18D),
 C182(H18E,H18F), C183(H18G,H18H), C184(H18I,H18J), C1f(H18N,H18O)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C15(H15), C19(H19), C28(H28), C29(H29),
 C31(H31), C32(H32), C38(H38), C39(H39), C41(H41), C42(H42), C48(H48), C49(H49),
  C51(H51), C52(H52), C58(H58), C59(H59), C61(H61), C62(H62), C68(H68),
 C69(H69), C71(H71), C72(H72), C84(H84), C85(H85), C87(H87), C88(H88), C94(H94),
  C94(H94A), C95(H95), C97(H97), C98(H98A), C98(H98), C104(H104), C105(H105),
 C107(H107), C108(H108), C114(H114), C115(H115), C117(H117), C118(H118),
 C124(H124), C125(H125), C127(H127), C128(H128), C97a(H149), C95a(H161)
;
_olex2_date_sample_data_collection 2020-07-16
_olex2_diffrn_ambient_temperature_device 'Cryojet - Oxford Instruments'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id CD_182
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.694
_oxdiff_exptl_absorpt_empirical_full_min 0.731
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
O134 O 0.49970(19) 0.61575(17) 0.30202(12) 0.0608(7) Uani 1 1 d . . . . .
O135 O 0.5648(2) 0.6808(3) 0.37976(12) 0.0819(12) Uani 1 1 d . . . . .
O148 O 0.43303(18) 0.75595(16) 0.31535(9) 0.0521(6) Uani 1 1 d . . . . .
O149 O 0.35841(16) 0.69143(14) 0.24132(9) 0.0460(6) Uani 1 1 d . . . . .
O161 O 1.12062(18) 0.80047(19) 0.16984(11) 0.0599(7) Uani 1 1 d . . . . .
O162 O 1.01179(19) 0.79603(17) 0.10781(10) 0.0571(7) Uani 1 1 d . . . . .
O174 O 0.94466(18) 0.94756(17) 0.09778(11) 0.0559(7) Uani 1 1 d . . . . .
O175 O 1.0246(2) 0.94424(18) 0.16835(13) 0.0646(8) Uani 1 1 d . . . . .
C1 C 0.9123(2) 0.75153(19) 0.24831(12) 0.0377(7) Uani 1 1 d . . . . .
H1 H 0.921827 0.726809 0.272342 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9800(2) 0.7638(2) 0.22124(13) 0.0418(7) Uani 1 1 d . . . . .
H2 H 1.032452 0.744399 0.226144 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9714(2) 0.8039(2) 0.18735(13) 0.0415(7) Uani 1 1 d . . . . .
C4 C 0.8901(2) 0.83324(17) 0.17926(11) 0.0341(6) Uani 1 1 d . . . . .
C5 C 0.8771(2) 0.88218(19) 0.14930(12) 0.0381(7) Uani 1 1 d . . . . .
C6 C 0.7946(2) 0.90070(18) 0.13970(12) 0.0368(6) Uani 1 1 d . . . . .
H6 H 0.787420 0.934307 0.121248 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7210(2) 0.87094(17) 0.15662(11) 0.0335(6) Uani 1 1 d . . . . .
H7 H 0.665399 0.882470 0.147521 0.040 Uiso 1 1 calc R U . . .
C8 C 0.72968(19) 0.82416(16) 0.18696(10) 0.0294(6) Uani 1 1 d . . . . .
C9 C 0.81749(19) 0.81078(16) 0.20206(10) 0.0308(6) Uani 1 1 d . . . . .
C10 C 0.8305(2) 0.77537(16) 0.24033(11) 0.0328(6) Uani 1 1 d . . . . .
C11 C 0.7584(2) 0.76563(16) 0.26916(11) 0.0324(6) Uani 1 1 d . . . . .
C12 C 0.6698(2) 0.76213(16) 0.24702(10) 0.0319(6) Uani 1 1 d . . . . .
C13 C 0.65418(19) 0.78649(16) 0.20292(10) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.5679(2) 0.77273(16) 0.17796(10) 0.0318(6) Uani 1 1 d . . . . .
C15 C 0.4980(2) 0.74531(18) 0.19950(11) 0.0347(6) Uani 1 1 d . . . . .
H15 H 0.441171 0.735808 0.182227 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5098(2) 0.73200(17) 0.24460(11) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.5973(2) 0.73657(17) 0.26871(11) 0.0355(6) Uani 1 1 d . . . . .
C18 C 0.6166(2) 0.71538(19) 0.31300(12) 0.0403(7) Uani 1 1 d . . . . .
C19 C 0.7010(2) 0.73272(19) 0.33768(12) 0.0399(7) Uani 1 1 d . . . . .
H19 H 0.710752 0.727572 0.369469 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7731(2) 0.75780(17) 0.31720(11) 0.0342(6) Uani 1 1 d . . . . .
C21 C 0.5402(2) 0.78621(17) 0.12871(11) 0.0337(6) Uani 1 1 d . . . . .
C22 C 0.4810(2) 0.83765(17) 0.12646(11) 0.0333(6) Uani 1 1 d . . . . .
C23 C 0.4475(2) 0.84549(17) 0.08017(11) 0.0332(6) Uani 1 1 d . . . . .
C24 C 0.4750(2) 0.80171(17) 0.03673(10) 0.0331(6) Uani 1 1 d . . . . .
C25 C 0.5332(2) 0.75000(17) 0.03905(11) 0.0343(6) Uani 1 1 d . . . . .
C26 C 0.5663(2) 0.74154(17) 0.08544(11) 0.0334(6) Uani 1 1 d . . . . .
C27 C 0.4539(2) 0.88181(17) 0.17366(11) 0.0338(6) Uani 1 1 d . . . . .
C28 C 0.5170(2) 0.9309(2) 0.21042(12) 0.0419(7) Uani 1 1 d . . . . .
H28 H 0.572614 0.944594 0.202734 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4980(3) 0.9591(2) 0.25783(13) 0.0538(9) Uani 1 1 d . . . . .
H29 H 0.540821 0.992451 0.281348 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4178(3) 0.9395(2) 0.27131(15) 0.0569(10) Uani 1 1 d . . . . .
C31 C 0.3524(3) 0.8949(2) 0.23424(16) 0.0547(9) Uani 1 1 d . . . . .
H31 H 0.296230 0.883245 0.242058 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3695(2) 0.8675(2) 0.18563(13) 0.0435(7) Uani 1 1 d . . . . .
H32 H 0.324268 0.839466 0.161162 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4069(4) 0.9653(3) 0.32685(17) 0.0728(13) Uani 1 1 d . . . . .
C34 C 0.3221(3) 0.9240(3) 0.33646(17) 0.0691(12) Uani 1 1 d . . . . .
H34A H 0.271946 0.934088 0.317380 0.104 Uiso 1 1 d R U . . .
H34B H 0.316356 0.940678 0.371040 0.104 Uiso 1 1 d R U . . .
H34C H 0.324856 0.871178 0.327020 0.104 Uiso 1 1 d R U . . .
C35 C 0.4849(4) 0.9478(4) 0.35885(17) 0.0812(15) Uani 1 1 d . . . . .
H35A H 0.487290 0.894947 0.348994 0.122 Uiso 1 1 d R U . . .
H35B H 0.476660 0.963617 0.393104 0.122 Uiso 1 1 d R U . . .
H35C H 0.539310 0.973837 0.354334 0.122 Uiso 1 1 d R U . . .
C36 C 0.4064(4) 1.0477(3) 0.34261(18) 0.0809(15) Uani 1 1 d . . . . .
H36A H 0.458339 1.072154 0.334356 0.121 Uiso 1 1 d R U . . .
H36B H 0.405839 1.064304 0.377756 0.121 Uiso 1 1 d R U . . .
H36C H 0.354659 1.059654 0.325946 0.121 Uiso 1 1 d R U . . .
C37 C 0.3832(2) 0.89856(18) 0.07605(11) 0.0346(6) Uani 1 1 d . . . . .
C38 C 0.4066(2) 0.97522(19) 0.09668(12) 0.0409(7) Uani 1 1 d . . . . .
H38 H 0.459925 0.993296 0.117371 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3517(2) 1.02520(19) 0.08697(14) 0.0442(7) Uani 1 1 d . . . . .
H39 H 0.369406 1.076163 0.101282 0.053 Uiso 1 1 calc R U . . .
C40 C 0.2711(2) 1.00144(19) 0.05650(12) 0.0378(7) Uani 1 1 d . . . . .
C41 C 0.2455(2) 0.92450(19) 0.03856(12) 0.0393(7) Uani 1 1 d . . . . .
H41 H 0.190424 0.906365 0.019682 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3004(2) 0.87400(19) 0.04819(12) 0.0388(7) Uani 1 1 d . . . . .
H42 H 0.281181 0.822948 0.035730 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2166(2) 1.0568(2) 0.04015(14) 0.0443(7) Uani 1 1 d . . . . .
C44 C 0.2277(3) 1.1319(2) 0.07954(17) 0.0589(10) Uani 1 1 d . . . . .
H44A H 0.207727 1.124903 0.109211 0.088 Uiso 1 1 d R U . . .
H44B H 0.193467 1.165073 0.067761 0.088 Uiso 1 1 d R U . . .
H44C H 0.288987 1.153003 0.086491 0.088 Uiso 1 1 d R U . . .
C45 C 0.1171(3) 1.0268(3) 0.0268(2) 0.0689(13) Uani 1 1 d . . . . .
H45A H 0.085229 1.065442 0.020643 0.103 Uiso 1 1 d R U . . .
H45B H 0.096219 1.011592 0.053903 0.103 Uiso 1 1 d R U . . .
H45C H 0.107929 0.984732 -0.002257 0.103 Uiso 1 1 d R U . . .
C46 C 0.2502(3) 1.0678(3) -0.00711(16) 0.0563(9) Uani 1 1 d . . . . .
H46A H 0.220480 1.104759 -0.017406 0.084 Uiso 1 1 d R U . . .
H46B H 0.238270 1.021340 -0.032916 0.084 Uiso 1 1 d R U . . .
H46C H 0.312750 1.084249 -0.000476 0.084 Uiso 1 1 d R U . . .
C47 C 0.4403(2) 0.81190(18) -0.01204(11) 0.0366(6) Uani 1 1 d . . . . .
C48 C 0.4621(2) 0.87946(19) -0.02267(12) 0.0392(7) Uani 1 1 d . . . . .
H48 H 0.500066 0.918010 0.000348 0.047 Uiso 1 1 calc R U . . .
C49 C 0.4280(3) 0.8895(2) -0.06697(12) 0.0453(8) Uani 1 1 d . . . . .
H49 H 0.444286 0.934753 -0.073410 0.054 Uiso 1 1 calc R U . . .
C50 C 0.3698(3) 0.8342(2) -0.10238(13) 0.0473(8) Uani 1 1 d . . . . .
C51 C 0.3496(3) 0.7668(2) -0.09167(13) 0.0502(8) Uani 1 1 d . . . . .
H51 H 0.312148 0.728143 -0.114827 0.060 Uiso 1 1 calc R U . . .
C52 C 0.3838(2) 0.7558(2) -0.04749(13) 0.0441(7) Uani 1 1 d . . . . .
H52 H 0.368610 0.710129 -0.041443 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3368(4) 0.8469(2) -0.15169(14) 0.0614(11) Uani 1 1 d . . . . .
C54 C 0.3070(4) 0.9237(3) -0.14357(18) 0.0764(15) Uani 1 1 d . . . . .
H54A H 0.356136 0.961555 -0.127531 0.115 Uiso 1 1 d R U . . .
H54B H 0.260566 0.927575 -0.123131 0.115 Uiso 1 1 d R U . . .
H54C H 0.285716 0.930355 -0.174941 0.115 Uiso 1 1 d R U . . .
C55 C 0.2598(4) 0.7878(3) -0.18046(17) 0.0774(15) Uani 1 1 d . . . . .
H55A H 0.212837 0.787660 -0.160509 0.116 Uiso 1 1 d R U . . .
H55B H 0.279287 0.739500 -0.188599 0.116 Uiso 1 1 d R U . . .
H55C H 0.238687 0.799070 -0.210349 0.116 Uiso 1 1 d R U . . .
C56 C 0.4124(4) 0.8427(3) -0.18322(15) 0.0742(14) Uani 1 1 d . . . . .
H56A H 0.390644 0.845758 -0.215531 0.111 Uiso 1 1 d R U . . .
H56B H 0.435284 0.796268 -0.186201 0.111 Uiso 1 1 d R U . . .
H56C H 0.458544 0.883568 -0.167721 0.111 Uiso 1 1 d R U . . .
C57 C 0.5564(2) 0.70071(18) -0.00777(11) 0.0355(6) Uani 1 1 d . . . . .
C58 C 0.6004(3) 0.73032(19) -0.04014(13) 0.0457(8) Uani 1 1 d . . . . .
H58 H 0.621228 0.781185 -0.030923 0.055 Uiso 1 1 calc R U . . .
C59 C 0.6140(3) 0.6858(2) -0.08583(13) 0.0454(8) Uani 1 1 d . . . . .
H59 H 0.643859 0.707408 -0.106587 0.054 Uiso 1 1 calc R U . . .
C60 C 0.5839(2) 0.60924(18) -0.10131(12) 0.0394(7) Uani 1 1 d . . . . .
C61 C 0.5426(2) 0.57914(19) -0.06812(12) 0.0417(7) Uani 1 1 d . . . . .
H61 H 0.523680 0.527992 -0.076736 0.050 Uiso 1 1 calc R U . . .
C62 C 0.5293(2) 0.62421(18) -0.02231(11) 0.0382(7) Uani 1 1 d . . . . .
H62 H 0.501529 0.602511 -0.000928 0.046 Uiso 1 1 calc R U . . .
C63 C 0.5916(3) 0.5626(2) -0.15400(13) 0.0474(8) Uani 1 1 d . . . . .
C64 C 0.5769(3) 0.4787(2) -0.16046(15) 0.0592(10) Uani 1 1 d . . . . .
H64A H 0.620064 0.466395 -0.138040 0.089 Uiso 1 1 d R U . . .
H64B H 0.582594 0.452255 -0.193890 0.089 Uiso 1 1 d R U . . .
H64C H 0.518634 0.464635 -0.153530 0.089 Uiso 1 1 d R U . . .
C65 C 0.5211(4) 0.5810(3) -0.18944(16) 0.0699(12) Uani 1 1 d . . . . .
H65A H 0.463392 0.565655 -0.182344 0.105 Uiso 1 1 d R U . . .
H65B H 0.526872 0.554945 -0.222964 0.105 Uiso 1 1 d R U . . .
H65C H 0.528752 0.633835 -0.185284 0.105 Uiso 1 1 d R U . . .
C66 C 0.6844(3) 0.5818(3) -0.16767(16) 0.0623(11) Uani 1 1 d . . . . .
H66A H 0.692699 0.632984 -0.168191 0.093 Uiso 1 1 d R U . . .
H66B H 0.689509 0.549744 -0.199781 0.093 Uiso 1 1 d R U . . .
H66C H 0.728729 0.574564 -0.143541 0.093 Uiso 1 1 d R U . . .
C67 C 0.6272(2) 0.68623(18) 0.08877(11) 0.0356(6) Uani 1 1 d . . . . .
C68 C 0.7135(2) 0.6948(2) 0.07803(12) 0.0416(7) Uani 1 1 d . . . . .
H68 H 0.732563 0.734103 0.065793 0.050 Uiso 1 1 calc R U . . .
C69 C 0.7713(2) 0.6456(2) 0.08527(12) 0.0462(8) Uani 1 1 d . . . . .
H69 H 0.829025 0.653224 0.078472 0.055 Uiso 1 1 calc R U . . .
C70 C 0.7452(3) 0.5854(2) 0.10241(12) 0.0444(8) Uani 1 1 d . . . . .
C71 C 0.6571(3) 0.5755(2) 0.11153(13) 0.0463(8) Uani 1 1 d . . . . .
H71 H 0.637221 0.534847 0.122290 0.056 Uiso 1 1 calc R U . . .
C72 C 0.5995(2) 0.62472(19) 0.10488(13) 0.0422(7) Uani 1 1 d . . . . .
H72 H 0.541576 0.616800 0.111216 0.051 Uiso 1 1 calc R U . . .
C73 C 0.8067(3) 0.5304(3) 0.11202(15) 0.0595(11) Uani 1 1 d . . . . .
C74 C 0.9010(4) 0.5536(4) 0.1035(2) 0.0902(19) Uani 1 1 d . . . . .
H74A H 0.902474 0.547236 0.068823 0.135 Uiso 1 1 d R U . . .
H74B H 0.939954 0.523016 0.114833 0.135 Uiso 1 1 d R U . . .
H74C H 0.919754 0.605106 0.121573 0.135 Uiso 1 1 d R U . . .
C75 C 0.7746(6) 0.4536(4) 0.0775(3) 0.117(3) Uani 1 1 d . . . . .
H75A H 0.714322 0.438887 0.081024 0.175 Uiso 1 1 d R U . . .
H75B H 0.810802 0.418647 0.085604 0.175 Uiso 1 1 d R U . . .
H75C H 0.778162 0.454107 0.044004 0.175 Uiso 1 1 d R U . . .
C76 C 0.8112(4) 0.5319(4) 0.16644(19) 0.0762(15) Uani 1 1 d . . . . .
H76A H 0.832295 0.581804 0.187025 0.114 Uiso 1 1 d R U . . .
H76B H 0.850835 0.498554 0.173295 0.114 Uiso 1 1 d R U . . .
H76C H 0.753305 0.516454 0.173185 0.114 Uiso 1 1 d R U . . .
C77 C 0.8613(2) 0.77451(18) 0.34814(11) 0.0350(6) Uani 1 1 d . . . . .
C78 C 0.9074(2) 0.84789(18) 0.36146(11) 0.0359(6) Uani 1 1 d . . . . .
C79 C 0.9925(2) 0.86395(18) 0.38877(11) 0.0359(6) Uani 1 1 d . . . . .
C80 C 1.0322(2) 0.8067(2) 0.40205(11) 0.0398(7) Uani 1 1 d . . . . .
C81 C 0.9834(2) 0.73482(19) 0.39186(11) 0.0378(7) Uani 1 1 d . . . . .
C82 C 0.8979(2) 0.71859(18) 0.36500(11) 0.0369(6) Uani 1 1 d . . . . .
C83 C 0.8467(2) 0.64232(19) 0.35409(12) 0.0395(7) Uani 1 1 d . . . . .
C84 C 0.8213(3) 0.5968(2) 0.30626(13) 0.0540(9) Uani 1 1 d . . . . .
H84 H 0.836671 0.613848 0.279909 0.065 Uiso 1 1 calc R U . . .
C85 C 0.7732(5) 0.5263(3) 0.29662(16) 0.0781(16) Uani 1 1 d . . . . .
H85 H 0.758102 0.496731 0.264027 0.094 Uiso 1 1 calc R U . . .
C86 C 0.7472(5) 0.4991(3) 0.33501(18) 0.089(2) Uani 1 1 d . . . . .
C87 C 0.7734(4) 0.5453(3) 0.38313(16) 0.0742(15) Uani 1 1 d . . . . .
H87 H 0.757333 0.528992 0.409633 0.089 Uiso 1 1 calc R U . . .
C88 C 0.8222(3) 0.6143(2) 0.39229(13) 0.0494(8) Uani 1 1 d . . . . .
H88 H 0.839333 0.643244 0.424904 0.059 Uiso 1 1 calc R U . . .
C89 C 0.6895(8) 0.4228(4) 0.3257(3) 0.134(4) Uani 1 1 d . . . . .
C90 C 0.5828(7) 0.4432(6) 0.3376(5) 0.172(6) Uani 1 1 d . . . . .
H90A H 0.557733 0.463911 0.312690 0.258 Uiso 1 1 d R U . . .
H90B H 0.586583 0.478641 0.369611 0.258 Uiso 1 1 d R U . . .
H90C H 0.545943 0.398131 0.336760 0.258 Uiso 1 1 d R U . . .
C91 C 0.6646(5) 0.3828(3) 0.2752(3) 0.099(2) Uani 1 1 d . . . . .
H91A H 0.629177 0.336240 0.272649 0.148 Uiso 1 1 d R U . . .
H91B H 0.716527 0.373100 0.259619 0.148 Uiso 1 1 d R U . . .
H91C H 0.630937 0.411900 0.259019 0.148 Uiso 1 1 d R U . . .
C92 C 0.7147(8) 0.3831(4) 0.3617(3) 0.151(5) Uani 1 1 d . . . . .
H92A H 0.688184 0.331722 0.349405 0.226 Uiso 1 1 d R U . . .
H92B H 0.694484 0.405882 0.392465 0.226 Uiso 1 1 d R U . . .
H92C H 0.777914 0.385502 0.366725 0.226 Uiso 1 1 d R U . . .
C93 C 1.0244(2) 0.6767(2) 0.41019(13) 0.0443(7) Uani 1 1 d . . . . .
C94 C 1.0421(3) 0.6116(3) 0.37808(18) 0.0609(10) Uani 1 1 d . . . . .
H94 H 1.011561 0.597581 0.346162 0.073 Uiso 0.523(5) 1 calc R U P A 1
H94A H 1.037979 0.602954 0.343950 0.073 Uiso 0.477(5) 1 calc R U P A 2
C95 C 1.0991(7) 0.5665(6) 0.3884(3) 0.0645(15) Uani 0.523(5) 1 d . . P A 1
H95 H 1.115754 0.528843 0.363546 0.077 Uiso 0.523(5) 1 calc R U P A 1
C96 C 1.1322(7) 0.5787(6) 0.4380(4) 0.0691(18) Uani 0.523(5) 1 d . . P A 1
C97 C 1.1053(8) 0.6346(6) 0.4717(4) 0.0645(15) Uani 0.523(5) 1 d . . P A 1
H97 H 1.123327 0.639467 0.504912 0.077 Uiso 0.523(5) 1 calc R U P A 1
C98 C 1.0496(3) 0.6886(3) 0.46029(15) 0.0590(10) Uani 1 1 d D . . . .
H98A H 1.049666 0.736906 0.480414 0.071 Uiso 0.477(5) 1 calc R U P A 2
H98 H 1.032987 0.727190 0.484530 0.071 Uiso 0.523(5) 1 calc R U P A 1
C99 C 1.2023(9) 0.5320(7) 0.4540(4) 0.100(3) Uani 0.523(5) 1 d D . P A 1
C100 C 1.2619(15) 0.5768(12) 0.4975(7) 0.167(5) Uani 0.523(5) 1 d D . P A 1
H10A H 1.305943 0.608416 0.487940 0.250 Uiso 0.523(5) 1 d R U P A 1
H10B H 1.290203 0.544576 0.513420 0.250 Uiso 0.523(5) 1 d R U P A 1
H10C H 1.228663 0.607226 0.520030 0.250 Uiso 0.523(5) 1 d R U P A 1
C101 C 1.2382(16) 0.4864(13) 0.4115(6) 0.167(5) Uani 0.523(5) 1 d D . P A 1
H10D H 1.198631 0.440751 0.396754 0.250 Uiso 0.523(5) 1 d R U P A 1
H10E H 1.295061 0.474971 0.422394 0.250 Uiso 0.523(5) 1 d R U P A 1
H10F H 1.244281 0.513501 0.387434 0.250 Uiso 0.523(5) 1 d R U P A 1
C102 C 1.1621(15) 0.4813(15) 0.4795(10) 0.167(5) Uani 0.523(5) 1 d D . P A 1
H10G H 1.131384 0.508968 0.504759 0.250 Uiso 0.523(5) 1 d R U P A 1
H10H H 1.207814 0.459938 0.494389 0.250 Uiso 0.523(5) 1 d R U P A 1
H10I H 1.121154 0.442088 0.456369 0.250 Uiso 0.523(5) 1 d R U P A 1
C103 C 1.1260(2) 0.8197(2) 0.42507(12) 0.0419(7) Uani 1 1 d . . . . .
C104 C 1.1565(3) 0.8687(2) 0.47207(13) 0.0495(8) Uani 1 1 d . . . . .
H104 H 1.117244 0.895563 0.490158 0.059 Uiso 1 1 calc R U . . .
C105 C 1.2440(3) 0.8777(3) 0.49179(14) 0.0576(10) Uani 1 1 d . . . . .
H105 H 1.262376 0.910170 0.523318 0.069 Uiso 1 1 calc R U . . .
C106 C 1.3057(3) 0.8399(3) 0.46625(16) 0.0615(11) Uani 1 1 d . . . . .
C107 C 1.2759(3) 0.7921(3) 0.41893(16) 0.0600(11) Uani 1 1 d . . . . .
H107 H 1.315546 0.766157 0.400625 0.072 Uiso 1 1 calc R U . . .
C108 C 1.1875(2) 0.7828(2) 0.39886(13) 0.0491(8) Uani 1 1 d . . . . .
H108 H 1.169240 0.751079 0.367087 0.059 Uiso 1 1 calc R U . . .
C109 C 1.4634(4) 0.8253(8) 0.4534(3) 0.171(6) Uani 1 1 d . . . . .
H10J H 1.471145 0.862313 0.435964 0.257 Uiso 1 1 d R U . . .
H10K H 1.439955 0.777783 0.430224 0.257 Uiso 1 1 d R U . . .
H10L H 1.519465 0.821623 0.470414 0.257 Uiso 1 1 d R U . . .
C110 C 1.4354(6) 0.9318(8) 0.5120(7) 0.245(10) Uani 1 1 d . . . . .
H11A H 1.498853 0.939703 0.515801 0.368 Uiso 1 1 d R U . . .
H11B H 1.415893 0.948603 0.543831 0.368 Uiso 1 1 d R U . . .
H11C H 1.412243 0.959263 0.490681 0.368 Uiso 1 1 d R U . . .
C111 C 1.4076(7) 0.8134(14) 0.5291(7) 0.289(13) Uani 1 1 d . . . . .
H11D H 1.468669 0.814630 0.541182 0.433 Uiso 1 1 d R U . . .
H11E H 1.378909 0.762670 0.518582 0.433 Uiso 1 1 d R U . . .
H11F H 1.379159 0.842290 0.555012 0.433 Uiso 1 1 d R U . . .
C112 C 1.4017(4) 0.8467(5) 0.4895(2) 0.097(2) Uani 1 1 d . . . . .
C113 C 1.0401(2) 0.94219(19) 0.40508(11) 0.0369(6) Uani 1 1 d . . . . .
C114 C 1.1190(2) 0.9611(2) 0.38806(13) 0.0462(8) Uani 1 1 d . . . . .
H114 H 1.140232 0.925393 0.363949 0.055 Uiso 1 1 calc R U . . .
C115 C 1.1660(2) 1.0319(2) 0.40635(13) 0.0476(8) Uani 1 1 d . . . . .
H115 H 1.218173 1.042797 0.394075 0.057 Uiso 1 1 calc R U . . .
C116 C 1.1377(2) 1.0876(2) 0.44266(12) 0.0424(7) Uani 1 1 d . . . . .
C117 C 1.0568(2) 1.0694(2) 0.45793(12) 0.0426(7) Uani 1 1 d . . . . .
H117 H 1.034362 1.105725 0.481080 0.051 Uiso 1 1 calc R U . . .
C118 C 1.0087(2) 0.9981(2) 0.43936(11) 0.0392(7) Uani 1 1 d . . . . .
H118 H 0.954762 0.987899 0.450121 0.047 Uiso 1 1 calc R U . . .
C119 C 1.1914(3) 1.1656(2) 0.46632(15) 0.0555(10) Uani 1 1 d . . . . .
C120 C 1.1370(4) 1.2254(3) 0.4577(2) 0.0832(15) Uani 1 1 d . . . . .
H12A H 1.173469 1.273166 0.468173 0.125 Uiso 1 1 d R U . . .
H12B H 1.088149 1.226926 0.476423 0.125 Uiso 1 1 d R U . . .
H12C H 1.115099 1.213726 0.423123 0.125 Uiso 1 1 d R U . . .
C121 C 1.2774(4) 1.1737(3) 0.4442(2) 0.0786(15) Uani 1 1 d . . . . .
H12D H 1.316353 1.141566 0.453680 0.118 Uiso 1 1 d R U . . .
H12E H 1.305363 1.224626 0.456330 0.118 Uiso 1 1 d R U . . .
H12F H 1.264493 1.159986 0.408780 0.118 Uiso 1 1 d R U . . .
C122 C 1.2137(5) 1.1780(3) 0.52173(18) 0.0904(19) Uani 1 1 d . . . . .
H12G H 1.160089 1.173213 0.536026 0.136 Uiso 1 1 d R U . . .
H12H H 1.245639 1.227183 0.536616 0.136 Uiso 1 1 d R U . . .
H12I H 1.249509 1.141413 0.527536 0.136 Uiso 1 1 d R U . . .
C123 C 0.8683(2) 0.91036(18) 0.34788(12) 0.0385(7) Uani 1 1 d . . . . .
C124 C 0.9085(3) 0.9473(2) 0.31756(13) 0.0473(8) Uani 1 1 d . . . . .
H124 H 0.954221 0.927936 0.301348 0.057 Uiso 1 1 calc R U . . .
C125 C 0.8811(3) 1.0125(2) 0.31128(16) 0.0608(11) Uani 1 1 d . . . . .
H125 H 0.909231 1.036065 0.290933 0.073 Uiso 1 1 calc R U . . .
C126 C 0.8127(3) 1.0438(2) 0.33441(17) 0.0612(11) Uani 1 1 d . . . . .
C127 C 0.7693(3) 1.0043(2) 0.36229(16) 0.0545(9) Uani 1 1 d . . . . .
H127 H 0.721351 1.022187 0.376947 0.065 Uiso 1 1 calc R U . . .
C128 C 0.7961(2) 0.9385(2) 0.36869(13) 0.0442(7) Uani 1 1 d . . . . .
H128 H 0.765315 0.912971 0.387136 0.053 Uiso 1 1 calc R U . . .
C129 C 0.7896(4) 1.1210(3) 0.3328(2) 0.0816(17) Uani 1 1 d . . . . .
C130 C 0.6948(6) 1.1171(4) 0.3162(4) 0.139(4) Uani 1 1 d . . . . .
H13A H 0.680320 1.085247 0.282814 0.208 Uiso 1 1 d R U . . .
H13B H 0.681260 1.166317 0.317444 0.208 Uiso 1 1 d R U . . .
H13C H 0.660830 1.097117 0.337484 0.208 Uiso 1 1 d R U . . .
C131 C 0.8383(8) 1.1468(4) 0.2924(3) 0.137(4) Uani 1 1 d . . . . .
H13D H 0.818918 1.192282 0.288782 0.206 Uiso 1 1 d R U . . .
H13E H 0.824448 1.108572 0.261252 0.206 Uiso 1 1 d R U . . .
H13F H 0.901058 1.155072 0.302482 0.206 Uiso 1 1 d R U . . .
C132 C 0.8256(6) 1.1767(3) 0.3809(3) 0.119(3) Uani 1 1 d . . . . .
H13G H 0.800451 1.162190 0.407143 0.178 Uiso 1 1 d R U . . .
H13H H 0.810881 1.224980 0.380393 0.178 Uiso 1 1 d R U . . .
H13I H 0.888711 1.178830 0.386273 0.178 Uiso 1 1 d R U . . .
C133 C 0.5519(3) 0.6661(3) 0.32990(16) 0.0582(10) Uani 1 1 d . . . . .
C134 C 1.0824(8) 0.5699(6) 0.4548(4) 0.0691(18) Uani 0.477(5) 1 d D . P A 2
C135 C 1.0723(16) 0.4343(11) 0.4489(8) 0.167(5) Uani 0.477(5) 1 d D . P A 2
H13J H 1.009444 0.434596 0.444248 0.250 Uiso 0.477(5) 1 d R U P A 2
H13K H 1.085504 0.397516 0.465348 0.250 Uiso 0.477(5) 1 d R U P A 2
H13L H 1.093224 0.422396 0.417228 0.250 Uiso 0.477(5) 1 d R U P A 2
C136 C 0.5214(5) 0.6286(4) 0.4010(2) 0.0897(18) Uani 1 1 d . . . . .
H13M H 0.523661 0.577981 0.381132 0.108 Uiso 1 1 calc R U . . .
H13N H 0.459838 0.635745 0.401959 0.108 Uiso 1 1 calc R U . . .
C137 C 1.1150(9) 0.5086(9) 0.4791(5) 0.100(3) Uani 0.477(5) 1 d D . P A 2
C138 C 0.5683(4) 0.6411(4) 0.4536(2) 0.0818(14) Uani 1 1 d . . . . .
H13O H 0.631328 0.642170 0.452387 0.098 Uiso 1 1 calc R U . . .
H13P H 0.558936 0.689686 0.473840 0.098 Uiso 1 1 calc R U . . .
C139 C 0.5385(6) 0.5833(4) 0.4783(3) 0.106(2) Uani 1 1 d . . . . .
H13Q H 0.474654 0.578211 0.476933 0.127 Uiso 1 1 calc R U . . .
H13R H 0.554081 0.535353 0.460638 0.127 Uiso 1 1 calc R U . . .
C140 C 0.5788(6) 0.6034(6) 0.5293(3) 0.113(2) Uani 1 1 d . . . . .
H14A H 0.641804 0.617448 0.530332 0.136 Uiso 1 1 calc R U . . .
H14B H 0.571535 0.559200 0.540794 0.136 Uiso 1 1 calc R U . . .
C141 C 0.5456(4) 0.6644(4) 0.5647(2) 0.0864(16) Uani 1 1 d D . . . .
H14C H 0.482669 0.650529 0.564070 0.104 Uiso 1 1 calc R U . . .
H14D H 0.553017 0.708873 0.553571 0.104 Uiso 1 1 calc R U . . .
C142 C 0.5899(7) 0.6834(6) 0.6176(2) 0.132(2) Uani 1 1 d D . . . .
H14E H 0.579647 0.640328 0.630028 0.159 Uiso 0.447(9) 1 calc R U P B 1
H14F H 0.653166 0.695714 0.618722 0.159 Uiso 0.447(9) 1 calc R U P B 1
H14G H 0.584237 0.637693 0.627472 0.159 Uiso 0.553(9) 1 calc R U P B 2
H14H H 0.652442 0.697611 0.617494 0.159 Uiso 0.553(9) 1 calc R U P B 2
C143 C 0.556(2) 0.7461(13) 0.6488(5) 0.132(2) Uani 0.447(9) 1 d D . P B 1
H14I H 0.494453 0.727335 0.649049 0.159 Uiso 0.447(9) 1 calc R U P B 1
H14J H 0.553819 0.781735 0.629641 0.159 Uiso 0.447(9) 1 calc R U P B 1
C144 C 0.5891(16) 0.7978(12) 0.7058(5) 0.132(2) Uani 0.447(9) 1 d D . P B 1
H14K H 0.649038 0.821824 0.707832 0.159 Uiso 0.447(9) 1 calc R U P B 1
H14L H 0.551706 0.836802 0.714163 0.159 Uiso 0.447(9) 1 calc R U P B 1
C145 C 0.5868(13) 0.7540(10) 0.7425(5) 0.110(4) Uani 0.447(9) 1 d D . P B 1
H14M H 0.610184 0.707667 0.729256 0.132 Uiso 0.447(9) 1 calc R U P B 1
H14N H 0.525722 0.741260 0.746610 0.132 Uiso 0.447(9) 1 calc R U P B 1
C146 C 0.6393(7) 0.7949(6) 0.7933(3) 0.127(3) Uani 1 1 d D . . . .
H14R H 0.697567 0.781206 0.790988 0.190 Uiso 0.553(9) 1 d R U P B 2
H14S H 0.602367 0.756606 0.801438 0.190 Uiso 0.553(9) 1 d R U P B 2
H14T H 0.642427 0.841356 0.818628 0.190 Uiso 0.553(9) 1 d R U P B 2
H14O H 0.700757 0.789896 0.792488 0.190 Uiso 0.447(9) 1 d R U P B 1
H14P H 0.617717 0.773656 0.817828 0.190 Uiso 0.447(9) 1 d R U P B 1
H14Q H 0.632157 0.846856 0.801408 0.190 Uiso 0.447(9) 1 d R U P B 1
C147 C 0.4317(2) 0.72706(19) 0.27156(12) 0.0400(7) Uani 1 1 d . . . . .
C148 C 0.6011(11) 0.8034(8) 0.7448(4) 0.110(4) Uani 0.553(9) 1 d D . P B 2
H14U H 0.538410 0.807100 0.744253 0.132 Uiso 0.553(9) 1 calc R U P B 2
H14V H 0.630434 0.848203 0.739213 0.132 Uiso 0.553(9) 1 calc R U P B 2
C149 C 1.0742(9) 0.6384(6) 0.4834(4) 0.0645(15) Uani 0.477(5) 1 d D . P A 2
H149 H 1.085061 0.650550 0.517722 0.077 Uiso 0.477(5) 1 calc R U P A 2
C150 C 0.2808(3) 0.6874(3) 0.26663(17) 0.0615(11) Uani 1 1 d . . . . .
H15A H 0.259439 0.735562 0.275130 0.074 Uiso 1 1 calc R U . . .
H15B H 0.295630 0.673925 0.296901 0.074 Uiso 1 1 calc R U . . .
C151 C 0.2117(3) 0.6298(3) 0.23257(17) 0.0615(11) Uani 1 1 d . . . . .
H15C H 0.236006 0.583309 0.221852 0.074 Uiso 1 1 calc R U . . .
H15D H 0.194923 0.645704 0.203447 0.074 Uiso 1 1 calc R U . . .
C152 C 0.1299(3) 0.6162(2) 0.25654(16) 0.0556(9) Uani 1 1 d . . . . .
H15E H 0.148269 0.605400 0.287364 0.067 Uiso 1 1 calc R U . . .
H15F H 0.103591 0.662105 0.264750 0.067 Uiso 1 1 calc R U . . .
C153 C 0.0603(3) 0.5544(3) 0.2262(2) 0.0688(12) Uani 1 1 d . . . . .
H15G H 0.038407 0.567513 0.196724 0.083 Uiso 1 1 calc R U . . .
H15H H 0.011392 0.551818 0.245053 0.083 Uiso 1 1 calc R U . . .
C154 C 0.0876(4) 0.4778(3) 0.2102(3) 0.0828(16) Uani 1 1 d . . . . .
H15I H 0.134668 0.480210 0.190006 0.099 Uiso 1 1 calc R U . . .
H15J H 0.112709 0.466239 0.239619 0.099 Uiso 1 1 calc R U . . .
C155 C 0.0200(3) 0.4147(3) 0.1823(2) 0.0772(14) Uani 1 1 d . . . . .
H15K H -0.003121 0.425278 0.152135 0.093 Uiso 1 1 calc R U . . .
H15L H -0.028344 0.413846 0.201822 0.093 Uiso 1 1 calc R U . . .
C156 C 0.0463(4) 0.3364(3) 0.1680(3) 0.0881(16) Uani 1 1 d . . . . .
H15M H 0.093608 0.336815 0.147765 0.106 Uiso 1 1 calc R U . . .
H15N H 0.070570 0.326115 0.198049 0.106 Uiso 1 1 calc R U . . .
C157 C -0.0208(5) 0.2754(3) 0.1418(3) 0.0954(19) Uani 1 1 d . . . . .
H15O H -0.042015 0.284284 0.110717 0.114 Uiso 1 1 calc R U . . .
H15P H -0.069904 0.277586 0.160936 0.114 Uiso 1 1 calc R U . . .
C158 C 0.0015(6) 0.1974(3) 0.1302(3) 0.104(2) Uani 1 1 d . . . . .
H15Q H 0.054163 0.196702 0.113923 0.125 Uiso 1 1 calc R U . . .
H15R H 0.017664 0.187266 0.161546 0.125 Uiso 1 1 calc R U . . .
C159 C -0.0621(7) 0.1359(4) 0.1005(5) 0.145(4) Uani 1 1 d . . . . .
H15S H -0.092807 0.150388 0.074074 0.217 Uiso 1 1 d R U . . .
H15T H -0.103737 0.122188 0.120714 0.217 Uiso 1 1 d R U . . .
H15U H -0.032337 0.093988 0.086894 0.217 Uiso 1 1 d R U . . .
C160 C 1.0432(3) 0.8005(3) 0.15505(16) 0.0544(9) Uani 1 1 d . . . . .
C161 C 1.0688(8) 0.5565(7) 0.4045(4) 0.0645(15) Uani 0.477(5) 1 d . . P A 2
H161 H 1.076751 0.509485 0.385187 0.077 Uiso 0.477(5) 1 calc R U P A 2
C162 C 1.0928(18) 0.5214(15) 0.5302(7) 0.167(5) Uani 0.477(5) 1 d D . P A 2
H16A H 1.119464 0.570480 0.549908 0.250 Uiso 0.477(5) 1 d R U P A 2
H16B H 1.114584 0.484730 0.544458 0.250 Uiso 0.477(5) 1 d R U P A 2
H16C H 1.029704 0.517570 0.529358 0.250 Uiso 0.477(5) 1 d R U P A 2
C163 C 1.0772(3) 0.7903(3) 0.07386(16) 0.0605(10) Uani 1 1 d . . . . .
H16D H 1.097466 0.741781 0.067396 0.073 Uiso 1 1 calc R U . . .
H16E H 1.127698 0.828683 0.087767 0.073 Uiso 1 1 calc R U . . .
C164 C 1.0322(3) 0.8007(3) 0.02666(19) 0.0677(12) Uani 1 1 d . . . . .
H16F H 1.073993 0.796073 0.002887 0.081 Uiso 1 1 calc R U . . .
H16G H 1.017044 0.851115 0.033728 0.081 Uiso 1 1 calc R U . . .
C165 C 0.9480(3) 0.7454(3) 0.00265(17) 0.0647(11) Uani 1 1 d . . . . .
H16H H 0.904261 0.752858 0.025314 0.078 Uiso 1 1 calc R U . . .
H16I H 0.924169 0.756891 -0.027085 0.078 Uiso 1 1 calc R U . . .
C166 C 0.9614(3) 0.6655(3) -0.01064(19) 0.0664(11) Uani 1 1 d . . . . .
H16J H 0.980868 0.652884 0.019399 0.080 Uiso 1 1 calc R U . . .
H16K H 1.008148 0.658637 -0.031373 0.080 Uiso 1 1 calc R U . . .
C167 C 0.8783(3) 0.6113(3) -0.03798(18) 0.0614(10) Uani 1 1 d . . . . .
H16L H 0.831068 0.618612 -0.017625 0.074 Uiso 1 1 calc R U . . .
H16M H 0.859571 0.622831 -0.068496 0.074 Uiso 1 1 calc R U . . .
C168 C 0.8932(3) 0.5303(3) -0.05002(18) 0.0635(11) Uani 1 1 d . . . . .
H16N H 0.937447 0.522473 -0.072373 0.076 Uiso 1 1 calc R U . . .
H16O H 0.916905 0.520238 -0.019745 0.076 Uiso 1 1 calc R U . . .
C169 C 0.8117(3) 0.4749(3) -0.07326(17) 0.0606(10) Uani 1 1 d . . . . .
H16P H 0.790712 0.482173 -0.104896 0.073 Uiso 1 1 calc R U . . .
H16Q H 0.765783 0.485198 -0.052197 0.073 Uiso 1 1 calc R U . . .
C170 C 0.8260(3) 0.3942(3) -0.08138(18) 0.0632(11) Uani 1 1 d . . . . .
H17A H 0.869379 0.383032 -0.104006 0.076 Uiso 1 1 calc R U . . .
H17B H 0.850110 0.387517 -0.050085 0.076 Uiso 1 1 calc R U . . .
C171 C 0.7426(3) 0.3394(3) -0.10205(17) 0.0618(10) Uani 1 1 d . . . . .
H17C H 0.758154 0.289118 -0.111439 0.074 Uiso 1 1 calc R U . . .
H17D H 0.715520 0.349130 -0.131735 0.074 Uiso 1 1 calc R U . . .
C172 C 0.6759(4) 0.3434(3) -0.06600(18) 0.0738(14) Uani 1 1 d . . . . .
H17E H 0.701925 0.333261 -0.036621 0.111 Uiso 1 1 d R U . . .
H17F H 0.624936 0.306951 -0.081031 0.111 Uiso 1 1 d R U . . .
H17G H 0.658426 0.392431 -0.057491 0.111 Uiso 1 1 d R U . . .
C173 C 0.9504(3) 0.9264(3) 0.13392(19) 0.0610(11) Uani 1 1 d . . . . .
C174 C 0.5622(16) 0.7397(12) 0.6555(4) 0.132(2) Uani 0.553(9) 1 d D . P B 2
H17H H 0.498921 0.730118 0.655872 0.159 Uiso 0.553(9) 1 calc R U P B 2
H17I H 0.576299 0.788634 0.650663 0.159 Uiso 0.553(9) 1 calc R U P B 2
C175 C 1.2108(13) 0.5113(19) 0.4831(12) 0.167(5) Uani 0.477(5) 1 d D . P A 2
H17J H 1.230148 0.517764 0.453148 0.250 Uiso 0.477(5) 1 d R U P A 2
H17K H 1.226929 0.465394 0.487818 0.250 Uiso 0.477(5) 1 d R U P A 2
H17L H 1.238389 0.552404 0.510678 0.250 Uiso 0.477(5) 1 d R U P A 2
C176 C 1.1000(11) 0.9867(10) 0.1562(6) 0.209(2) Uani 1 1 d . . . . .
H17M H 1.114600 0.960437 0.124122 0.250 Uiso 1 1 calc R U . . .
H17N H 1.085961 1.035402 0.155026 0.250 Uiso 1 1 calc R U . . .
C177 C 1.1732(11) 0.9949(10) 0.1937(6) 0.209(2) Uani 1 1 d . . . . .
H17O H 1.224165 1.022989 0.186293 0.250 Uiso 1 1 calc R U . . .
H17P H 1.188093 0.945928 0.193699 0.250 Uiso 1 1 calc R U . . .
C178 C 1.1500(11) 1.0394(10) 0.2503(6) 0.209(2) Uani 1 1 d . . . . .
H17Q H 1.099561 1.011463 0.258273 0.250 Uiso 1 1 calc R U . . .
H17R H 1.200187 1.043715 0.275125 0.250 Uiso 1 1 calc R U . . .
C179 C 1.1302(11) 1.1134(10) 0.2498(6) 0.209(2) Uani 1 1 d . . . . .
H17S H 1.071807 1.108734 0.231619 0.250 Uiso 1 1 calc R U . . .
H17T H 1.172532 1.134935 0.232536 0.250 Uiso 1 1 calc R U . . .
C180 C 1.1334(11) 1.1666(10) 0.3022(6) 0.209(2) Uani 1 1 d . . . . .
H18A H 1.194828 1.176259 0.317065 0.250 Uiso 1 1 calc R U . . .
H18B H 1.101786 1.138254 0.320678 0.250 Uiso 1 1 calc R U . . .
C181 C 1.0961(11) 1.2502(10) 0.3140(6) 0.209(2) Uani 1 1 d . . . . .
H18C H 1.040897 1.248536 0.293490 0.250 Uiso 1 1 calc R U . . .
H18D H 1.089747 1.270280 0.348705 0.250 Uiso 1 1 calc R U . . .
C182 C 1.1821(11) 1.2969(10) 0.2977(6) 0.209(2) Uani 1 1 d . . . . .
H18E H 1.233119 1.272348 0.303194 0.250 Uiso 1 1 calc R U . . .
H18F H 1.169707 1.288964 0.262210 0.250 Uiso 1 1 calc R U . . .
C183 C 1.2092(11) 1.3757(10) 0.3195(6) 0.209(2) Uani 1 1 d . . . . .
H18G H 1.154237 1.394335 0.327351 0.250 Uiso 1 1 calc R U . . .
H18H H 1.241984 1.378138 0.351176 0.250 Uiso 1 1 calc R U . . .
C184 C 1.2528(11) 1.4310(10) 0.3068(6) 0.209(2) Uani 1 1 d . . . . .
H18I H 1.263346 1.404181 0.273872 0.250 Uiso 1 1 calc R U . . .
H18J H 1.204416 1.458283 0.300804 0.250 Uiso 1 1 calc R U . . .
C185 C 1.3196(11) 1.4858(10) 0.3183(6) 0.209(2) Uani 1 1 d . . . . .
H18K H 1.318097 1.516894 0.351193 0.313 Uiso 1 1 d R U . . .
H18L H 1.314627 1.515044 0.295343 0.313 Uiso 1 1 d R U . . .
H18M H 1.374397 1.465374 0.316943 0.313 Uiso 1 1 d R U . . .
C186 C 0.6154(13) 0.7356(9) 0.7059(4) 0.132(2) Uani 0.553(9) 1 d D . P B 2
H18N H 0.593272 0.690500 0.713892 0.159 Uiso 0.553(9) 1 calc R U P B 2
H18O H 0.677904 0.735531 0.703111 0.159 Uiso 0.553(9) 1 calc R U P B 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 -18 0.2479
-10 1 7 0.1472
-8 0 11 0.1478
0 -3 18 0.2482
9 -1 -9 0.1321
-1 12 -1 0.1033
4 -11 9 0.1301
0 -11 -1 0.0953
-3 12 -7 0.1555
7 6 -13 0.1521
-7 -6 13 0.1521
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
C133 O135 C136 117.9(4) . . ?
C147 O149 C150 113.5(3) . . ?
C160 O162 C163 115.5(3) . . ?
C173 O175 C176 115.5(6) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C10 121.6(3) . . ?
C10 C1 H1 119.2 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 C160 114.8(3) . . ?
C4 C3 C160 124.8(3) . . ?
C5 C4 C3 124.2(3) . . ?
C5 C4 C9 118.1(3) . . ?
C9 C4 C3 117.7(3) . . ?
C4 C5 C173 124.4(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C173 115.1(3) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.3(3) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 117.7(3) . . ?
C7 C8 C13 123.5(3) . . ?
C9 C8 C13 118.8(2) . . ?
C4 C9 C8 120.3(3) . . ?
C10 C9 C4 120.8(3) . . ?
C10 C9 C8 118.9(3) . . ?
C1 C10 C9 117.5(3) . . ?
C1 C10 C11 123.2(3) . . ?
C9 C10 C11 119.3(3) . . ?
C12 C11 C10 118.5(3) . . ?
C20 C11 C10 122.6(3) . . ?
C20 C11 C12 118.9(3) . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C17 120.4(3) . . ?
C17 C12 C13 120.4(3) . . ?
C12 C13 C8 118.2(3) . . ?
C14 C13 C8 123.8(3) . . ?
C14 C13 C12 118.0(3) . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 C21 125.8(3) . . ?
C15 C14 C21 114.6(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123.0(3) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 C147 118.7(3) . . ?
C17 C16 C147 120.9(3) . . ?
C12 C17 C18 117.9(3) . . ?
C16 C17 C12 118.5(3) . . ?
C16 C17 C18 123.6(3) . . ?
C17 C18 C133 122.5(3) . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 C133 117.8(3) . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.9(3) . . ?
C20 C19 H19 118.6 . . ?
C11 C20 C77 124.2(3) . . ?
C19 C20 C11 118.6(3) . . ?
C19 C20 C77 117.2(3) . . ?
C22 C21 C14 118.9(3) . . ?
C22 C21 C26 121.1(3) . . ?
C26 C21 C14 119.7(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 C27 118.5(3) . . ?
C23 C22 C27 121.8(3) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 C37 121.4(3) . . ?
C24 C23 C37 119.3(3) . . ?
C23 C24 C47 118.5(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 C47 120.5(3) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 C57 119.8(3) . . ?
C26 C25 C57 120.2(3) . . ?
C21 C26 C25 119.1(3) . . ?
C21 C26 C67 120.0(3) . . ?
C25 C26 C67 120.9(3) . . ?
C28 C27 C22 120.3(3) . . ?
C32 C27 C22 121.4(3) . . ?
C32 C27 C28 117.6(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 117.7(3) . . ?
C29 C30 C33 118.1(4) . . ?
C31 C30 C33 124.2(4) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C30 110.6(4) . . ?
C34 C33 C35 107.2(5) . . ?
C35 C33 C30 110.7(4) . . ?
C36 C33 C30 109.5(4) . . ?
C36 C33 C34 111.0(4) . . ?
C36 C33 C35 107.8(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 H34C 109.4 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.4 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.6 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.4 . . ?
C33 C36 H36C 109.6 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C23 121.2(3) . . ?
C42 C37 C23 121.3(3) . . ?
C42 C37 C38 117.3(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 116.5(3) . . ?
C39 C40 C43 121.7(3) . . ?
C41 C40 C43 121.6(3) . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(3) . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C41 121.1(3) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C40 C43 C45 112.7(3) . . ?
C40 C43 C46 106.7(3) . . ?
C44 C43 C40 112.0(3) . . ?
C44 C43 C45 108.4(4) . . ?
C44 C43 C46 109.4(3) . . ?
C46 C43 C45 107.4(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.4 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.4 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.4 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C24 120.6(3) . . ?
C52 C47 C24 121.5(3) . . ?
C52 C47 C48 117.8(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.1(3) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C53 120.1(3) . . ?
C51 C50 C49 116.7(3) . . ?
C51 C50 C53 123.0(3) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.7(3) . . ?
C52 C51 H51 119.1 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.0(3) . . ?
C51 C52 H52 119.5 . . ?
C50 C53 C55 111.8(4) . . ?
C50 C53 C56 108.9(4) . . ?
C54 C53 C50 110.7(3) . . ?
C54 C53 C55 108.6(4) . . ?
C54 C53 C56 108.6(4) . . ?
C55 C53 C56 108.2(4) . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.4 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C25 121.3(3) . . ?
C62 C57 C25 121.3(3) . . ?
C62 C57 C58 117.2(3) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.5(3) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.3(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C63 120.3(3) . . ?
C61 C60 C59 117.1(3) . . ?
C61 C60 C63 122.5(3) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(3) . . ?
C62 C61 H61 119.4 . . ?
C57 C62 C61 121.6(3) . . ?
C57 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C60 C63 C66 110.6(3) . . ?
C64 C63 C60 112.9(3) . . ?
C64 C63 C65 108.5(4) . . ?
C64 C63 C66 107.4(3) . . ?
C65 C63 C60 107.7(3) . . ?
C65 C63 C66 109.8(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.4 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.4 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C26 122.1(3) . . ?
C68 C67 C72 118.0(3) . . ?
C72 C67 C26 119.9(3) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.5(3) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 C71 117.3(3) . . ?
C69 C70 C73 123.6(4) . . ?
C71 C70 C73 119.1(4) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.5(3) . . ?
C72 C71 H71 119.3 . . ?
C67 C72 H72 119.6 . . ?
C71 C72 C67 120.7(3) . . ?
C71 C72 H72 119.6 . . ?
C70 C73 C74 111.3(4) . . ?
C70 C73 C76 108.4(3) . . ?
C75 C73 C70 110.0(4) . . ?
C75 C73 C74 108.0(5) . . ?
C75 C73 C76 112.4(5) . . ?
C76 C73 C74 106.7(4) . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.4 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.4 . . ?
H75B C75 H75C 109.4 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.4 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C20 119.2(3) . . ?
C82 C77 C20 120.7(3) . . ?
C82 C77 C78 120.1(3) . . ?
C77 C78 C123 122.1(3) . . ?
C79 C78 C77 120.0(3) . . ?
C79 C78 C123 118.0(3) . . ?
C78 C79 C113 120.4(3) . . ?
C80 C79 C78 119.9(3) . . ?
C80 C79 C113 119.7(3) . . ?
C79 C80 C81 119.8(3) . . ?
C79 C80 C103 121.0(3) . . ?
C81 C80 C103 119.2(3) . . ?
C80 C81 C93 118.7(3) . . ?
C82 C81 C80 120.4(3) . . ?
C82 C81 C93 120.9(3) . . ?
C77 C82 C83 120.4(3) . . ?
C81 C82 C77 119.5(3) . . ?
C81 C82 C83 120.1(3) . . ?
C84 C83 C82 122.1(3) . . ?
C84 C83 C88 117.1(3) . . ?
C88 C83 C82 120.8(3) . . ?
C83 C84 H84 119.2 . . ?
C83 C84 C85 121.6(4) . . ?
C85 C84 H84 119.2 . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.1(4) . . ?
C86 C85 H85 119.4 . . ?
C85 C86 C89 122.7(5) . . ?
C87 C86 C85 116.9(4) . . ?
C87 C86 C89 120.4(5) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 C86 121.5(4) . . ?
C88 C87 H87 119.2 . . ?
C83 C88 H88 119.1 . . ?
C87 C88 C83 121.8(4) . . ?
C87 C88 H88 119.1 . . ?
C86 C89 C90 105.9(8) . . ?
C91 C89 C86 114.7(6) . . ?
C91 C89 C90 96.1(8) . . ?
C91 C89 C92 119.9(7) . . ?
C92 C89 C86 113.2(6) . . ?
C92 C89 C90 103.4(9) . . ?
C89 C90 H90A 109.1 . . ?
C89 C90 H90B 109.7 . . ?
C89 C90 H90C 109.6 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.6 . . ?
C89 C91 H91C 109.3 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.4 . . ?
C89 C92 H92B 109.3 . . ?
C89 C92 H92C 109.6 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C81 121.8(3) . . ?
C98 C93 C81 120.3(3) . . ?
C98 C93 C94 117.8(4) . . ?
C93 C94 H94 116.8 . . ?
C93 C94 H94A 123.8 . . ?
C93 C94 C161 112.3(5) . . ?
C95 C94 C93 126.4(6) . . ?
C95 C94 H94 116.8 . . ?
C161 C94 H94A 123.8 . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 117.0(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 C99 121.3(9) . . ?
C97 C96 C95 117.8(8) . . ?
C97 C96 C99 120.8(9) . . ?
C96 C97 H97 117.3 . . ?
C96 C97 C98 125.4(8) . . ?
C98 C97 H97 117.3 . . ?
C93 C98 C97 113.7(5) . . ?
C93 C98 H98A 116.2 . . ?
C93 C98 H98 123.1 . . ?
C97 C98 H98 123.1 . . ?
C149 C98 C93 127.5(6) . . ?
C149 C98 H98A 116.2 . . ?
C100 C99 C96 110.8(10) . . ?
C100 C99 C101 119.8(16) . . ?
C100 C99 C102 94.5(17) . . ?
C101 C99 C96 112.3(9) . . ?
C102 C99 C96 110.1(12) . . ?
C102 C99 C101 107.7(17) . . ?
C99 C100 H10A 109.7 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.2 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.4 . . ?
C99 C101 H10D 109.3 . . ?
C99 C101 H10E 109.6 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.2 . . ?
C99 C102 H10H 109.1 . . ?
C99 C102 H10I 110.1 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C104 C103 C80 123.2(3) . . ?
C108 C103 C80 119.2(3) . . ?
C108 C103 C104 117.6(3) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 118.9 . . ?
C104 C105 C106 122.2(4) . . ?
C106 C105 H105 118.9 . . ?
C105 C106 C107 117.3(4) . . ?
C105 C106 C112 121.9(4) . . ?
C107 C106 C112 120.7(4) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 C106 120.7(4) . . ?
C108 C107 H107 119.7 . . ?
C103 C108 C107 121.6(3) . . ?
C103 C108 H108 119.2 . . ?
C107 C108 H108 119.2 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.4 . . ?
C112 C109 H10J 109.6 . . ?
C112 C109 H10K 109.4 . . ?
C112 C109 H10L 109.4 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C110 H11A 109.5 . . ?
C112 C110 H11B 108.9 . . ?
C112 C110 H11C 110.1 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 C111 H11D 109.5 . . ?
C112 C111 H11E 111.2 . . ?
C112 C111 H11F 107.6 . . ?
C106 C112 C110 107.0(6) . . ?
C109 C112 C106 114.1(5) . . ?
C109 C112 C110 101.0(10) . . ?
C111 C112 C106 111.1(7) . . ?
C111 C112 C109 115.3(10) . . ?
C111 C112 C110 107.3(13) . . ?
C114 C113 C79 121.7(3) . . ?
C118 C113 C79 120.8(3) . . ?
C118 C113 C114 117.5(3) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 C113 121.2(3) . . ?
C115 C114 H114 119.4 . . ?
C114 C115 H115 119.0 . . ?
C114 C115 C116 122.0(3) . . ?
C116 C115 H115 119.0 . . ?
C115 C116 C117 116.6(3) . . ?
C115 C116 C119 123.4(3) . . ?
C117 C116 C119 120.0(3) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 C116 121.6(3) . . ?
C118 C117 H117 119.2 . . ?
C113 C118 C117 121.0(3) . . ?
C113 C118 H118 119.5 . . ?
C117 C118 H118 119.5 . . ?
C120 C119 C116 109.7(4) . . ?
C120 C119 C121 108.5(4) . . ?
C121 C119 C116 111.4(3) . . ?
C122 C119 C116 109.5(4) . . ?
C122 C119 C120 108.8(5) . . ?
C122 C119 C121 108.8(5) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.6 . . ?
C119 C121 H12E 109.4 . . ?
C119 C121 H12F 109.4 . . ?
H12D C121 H12E 109.4 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
C119 C122 H12I 109.4 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C124 C123 C78 120.6(3) . . ?
C124 C123 C128 117.6(3) . . ?
C128 C123 C78 121.5(3) . . ?
C123 C124 H124 119.6 . . ?
C125 C124 C123 120.8(4) . . ?
C125 C124 H124 119.6 . . ?
C124 C125 H125 118.9 . . ?
C124 C125 C126 122.2(4) . . ?
C126 C125 H125 118.9 . . ?
C125 C126 C127 116.8(4) . . ?
C125 C126 C129 122.3(5) . . ?
C127 C126 C129 120.8(5) . . ?
C126 C127 H127 119.3 . . ?
C128 C127 C126 121.4(4) . . ?
C128 C127 H127 119.3 . . ?
C123 C128 H128 119.5 . . ?
C127 C128 C123 121.0(4) . . ?
C127 C128 H128 119.5 . . ?
C126 C129 C131 109.5(6) . . ?
C130 C129 C126 110.9(5) . . ?
C130 C129 C131 105.0(6) . . ?
C130 C129 C132 116.3(7) . . ?
C132 C129 C126 108.8(4) . . ?
C132 C129 C131 106.0(6) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.4 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.4 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.4 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.4 . . ?
H13H C132 H13I 109.5 . . ?
O134 C133 O135 125.0(4) . . ?
O134 C133 C18 123.7(4) . . ?
O135 C133 C18 111.1(3) . . ?
C149 C134 C137 120.5(10) . . ?
C149 C134 C161 118.4(9) . . ?
C161 C134 C137 120.9(10) . . ?
H13J C135 H13K 109.4 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C137 C135 H13J 108.9 . . ?
C137 C135 H13K 109.8 . . ?
C137 C135 H13L 109.8 . . ?
O135 C136 H13M 110.0 . . ?
O135 C136 H13N 110.0 . . ?
O135 C136 C138 108.5(5) . . ?
H13M C136 H13N 108.4 . . ?
C138 C136 H13M 110.0 . . ?
C138 C136 H13N 110.0 . . ?
C135 C137 C134 109.1(11) . . ?
C135 C137 C162 109.2(19) . . ?
C162 C137 C134 111.2(11) . . ?
C175 C137 C134 111.3(14) . . ?
C175 C137 C135 109.8(19) . . ?
C175 C137 C162 106.2(18) . . ?
C136 C138 H13O 108.6 . . ?
C136 C138 H13P 108.6 . . ?
H13O C138 H13P 107.5 . . ?
C139 C138 C136 114.8(6) . . ?
C139 C138 H13O 108.6 . . ?
C139 C138 H13P 108.6 . . ?
C138 C139 H13Q 109.4 . . ?
C138 C139 H13R 109.4 . . ?
H13Q C139 H13R 108.0 . . ?
C140 C139 C138 111.2(8) . . ?
C140 C139 H13Q 109.4 . . ?
C140 C139 H13R 109.4 . . ?
C139 C140 H14A 108.0 . . ?
C139 C140 H14B 108.0 . . ?
C139 C140 C141 117.1(7) . . ?
H14A C140 H14B 107.3 . . ?
C141 C140 H14A 108.0 . . ?
C141 C140 H14B 108.0 . . ?
C140 C141 H14C 108.5 . . ?
C140 C141 H14D 108.5 . . ?
C140 C141 C142 115.1(7) . . ?
H14C C141 H14D 107.5 . . ?
C142 C141 H14C 108.5 . . ?
C142 C141 H14D 108.5 . . ?
C141 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
C141 C142 H14G 107.2 . . ?
C141 C142 H14H 107.2 . . ?
H14E C142 H14F 108.1 . . ?
H14G C142 H14H 106.8 . . ?
C143 C142 C141 110.9(11) . . ?
C143 C142 H14E 109.5 . . ?
C143 C142 H14F 109.5 . . ?
C174 C142 C141 120.6(11) . . ?
C174 C142 H14G 107.2 . . ?
C174 C142 H14H 107.2 . . ?
C142 C143 H14I 104.3 . . ?
C142 C143 H14J 104.3 . . ?
C142 C143 C144 132(2) . . ?
H14I C143 H14J 105.6 . . ?
C144 C143 H14I 104.3 . . ?
C144 C143 H14J 104.3 . . ?
C143 C144 H14K 109.0 . . ?
C143 C144 H14L 109.0 . . ?
H14K C144 H14L 107.8 . . ?
C145 C144 C143 112.8(16) . . ?
C145 C144 H14K 109.0 . . ?
C145 C144 H14L 109.0 . . ?
C144 C145 H14M 108.7 . . ?
C144 C145 H14N 108.7 . . ?
C144 C145 C146 114.2(12) . . ?
H14M C145 H14N 107.6 . . ?
C146 C145 H14M 108.7 . . ?
C146 C145 H14N 108.7 . . ?
C145 C146 H14O 109.6 . . ?
C145 C146 H14P 109.6 . . ?
C145 C146 H14Q 109.3 . . ?
H14R C146 H14S 109.5 . . ?
H14R C146 H14T 109.5 . . ?
H14S C146 H14T 109.5 . . ?
H14O C146 H14P 109.5 . . ?
H14O C146 H14Q 109.5 . . ?
H14P C146 H14Q 109.5 . . ?
C148 C146 H14R 109.5 . . ?
C148 C146 H14S 109.5 . . ?
C148 C146 H14T 109.5 . . ?
O148 C147 O149 123.4(3) . . ?
O148 C147 C16 124.0(3) . . ?
O149 C147 C16 112.5(3) . . ?
C146 C148 H14U 110.4 . . ?
C146 C148 H14V 110.4 . . ?
H14U C148 H14V 108.6 . . ?
C186 C148 C146 106.5(11) . . ?
C186 C148 H14U 110.4 . . ?
C186 C148 H14V 110.4 . . ?
C98 C149 H149 121.3 . . ?
C134 C149 C98 117.4(9) . . ?
C134 C149 H149 121.3 . . ?
O149 C150 H15A 110.2 . . ?
O149 C150 H15B 110.2 . . ?
O149 C150 C151 107.8(3) . . ?
H15A C150 H15B 108.5 . . ?
C151 C150 H15A 110.2 . . ?
C151 C150 H15B 110.2 . . ?
C150 C151 H15C 109.1 . . ?
C150 C151 H15D 109.1 . . ?
C150 C151 C152 112.5(4) . . ?
H15C C151 H15D 107.8 . . ?
C152 C151 H15C 109.1 . . ?
C152 C151 H15D 109.1 . . ?
C151 C152 H15E 108.3 . . ?
C151 C152 H15F 108.3 . . ?
H15E C152 H15F 107.4 . . ?
C153 C152 C151 115.8(4) . . ?
C153 C152 H15E 108.3 . . ?
C153 C152 H15F 108.3 . . ?
C152 C153 H15G 108.1 . . ?
C152 C153 H15H 108.1 . . ?
C152 C153 C154 116.7(4) . . ?
H15G C153 H15H 107.3 . . ?
C154 C153 H15G 108.1 . . ?
C154 C153 H15H 108.1 . . ?
C153 C154 H15I 107.7 . . ?
C153 C154 H15J 107.7 . . ?
H15I C154 H15J 107.1 . . ?
C155 C154 C153 118.4(5) . . ?
C155 C154 H15I 107.7 . . ?
C155 C154 H15J 107.7 . . ?
C154 C155 H15K 107.7 . . ?
C154 C155 H15L 107.7 . . ?
C154 C155 C156 118.6(5) . . ?
H15K C155 H15L 107.1 . . ?
C156 C155 H15K 107.7 . . ?
C156 C155 H15L 107.7 . . ?
C155 C156 H15M 107.8 . . ?
C155 C156 H15N 107.8 . . ?
H15M C156 H15N 107.2 . . ?
C157 C156 C155 117.9(5) . . ?
C157 C156 H15M 107.8 . . ?
C157 C156 H15N 107.8 . . ?
C156 C157 H15O 107.5 . . ?
C156 C157 H15P 107.5 . . ?
C156 C157 C158 119.1(6) . . ?
H15O C157 H15P 107.0 . . ?
C158 C157 H15O 107.5 . . ?
C158 C157 H15P 107.5 . . ?
C157 C158 H15Q 107.3 . . ?
C157 C158 H15R 107.3 . . ?
H15Q C158 H15R 106.9 . . ?
C159 C158 C157 120.3(8) . . ?
C159 C158 H15Q 107.3 . . ?
C159 C158 H15R 107.3 . . ?
C158 C159 H15S 109.4 . . ?
C158 C159 H15T 109.4 . . ?
C158 C159 H15U 109.6 . . ?
H15S C159 H15T 109.5 . . ?
H15S C159 H15U 109.4 . . ?
H15T C159 H15U 109.5 . . ?
O161 C160 O162 124.4(4) . . ?
O161 C160 C3 123.4(4) . . ?
O162 C160 C3 112.3(3) . . ?
C94 C161 H161 117.5 . . ?
C134 C161 C94 125.0(9) . . ?
C134 C161 H161 117.5 . . ?
C137 C162 H16A 109.4 . . ?
C137 C162 H16B 109.7 . . ?
C137 C162 H16C 109.4 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
O162 C163 H16D 110.4 . . ?
O162 C163 H16E 110.4 . . ?
O162 C163 C164 106.6(4) . . ?
H16D C163 H16E 108.6 . . ?
C164 C163 H16D 110.4 . . ?
C164 C163 H16E 110.4 . . ?
C163 C164 H16F 108.5 . . ?
C163 C164 H16G 108.5 . . ?
C163 C164 C165 115.1(4) . . ?
H16F C164 H16G 107.5 . . ?
C165 C164 H16F 108.5 . . ?
C165 C164 H16G 108.5 . . ?
C164 C165 H16H 108.6 . . ?
C164 C165 H16I 108.6 . . ?
H16H C165 H16I 107.6 . . ?
C166 C165 C164 114.5(4) . . ?
C166 C165 H16H 108.6 . . ?
C166 C165 H16I 108.6 . . ?
C165 C166 H16J 108.8 . . ?
C165 C166 H16K 108.8 . . ?
C165 C166 C167 113.9(4) . . ?
H16J C166 H16K 107.7 . . ?
C167 C166 H16J 108.8 . . ?
C167 C166 H16K 108.8 . . ?
C166 C167 H16L 109.0 . . ?
C166 C167 H16M 109.0 . . ?
H16L C167 H16M 107.8 . . ?
C168 C167 C166 112.8(4) . . ?
C168 C167 H16L 109.0 . . ?
C168 C167 H16M 109.0 . . ?
C167 C168 H16N 108.6 . . ?
C167 C168 H16O 108.6 . . ?
H16N C168 H16O 107.6 . . ?
C169 C168 C167 114.6(4) . . ?
C169 C168 H16N 108.6 . . ?
C169 C168 H16O 108.6 . . ?
C168 C169 H16P 108.8 . . ?
C168 C169 H16Q 108.8 . . ?
C168 C169 C170 114.0(4) . . ?
H16P C169 H16Q 107.7 . . ?
C170 C169 H16P 108.8 . . ?
C170 C169 H16Q 108.8 . . ?
C169 C170 H17A 108.9 . . ?
C169 C170 H17B 108.9 . . ?
H17A C170 H17B 107.7 . . ?
C171 C170 C169 113.5(4) . . ?
C171 C170 H17A 108.9 . . ?
C171 C170 H17B 108.9 . . ?
C170 C171 H17C 108.9 . . ?
C170 C171 H17D 108.9 . . ?
C170 C171 C172 113.4(4) . . ?
H17C C171 H17D 107.7 . . ?
C172 C171 H17C 108.9 . . ?
C172 C171 H17D 108.9 . . ?
C171 C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
C171 C172 H17G 109.4 . . ?
H17E C172 H17F 109.5 . . ?
H17E C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
O174 C173 O175 123.2(4) . . ?
O174 C173 C5 125.1(4) . . ?
O175 C173 C5 111.5(3) . . ?
C142 C174 H17H 110.7 . . ?
C142 C174 H17I 110.7 . . ?
C142 C174 C186 105.2(12) . . ?
H17H C174 H17I 108.8 . . ?
C186 C174 H17H 110.7 . . ?
C186 C174 H17I 110.7 . . ?
C137 C175 H17J 109.2 . . ?
C137 C175 H17K 109.5 . . ?
C137 C175 H17L 109.7 . . ?
H17J C175 H17K 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
O175 C176 H17M 110.1 . . ?
O175 C176 H17N 110.1 . . ?
H17M C176 H17N 108.4 . . ?
C177 C176 O175 108.0(11) . . ?
C177 C176 H17M 110.1 . . ?
C177 C176 H17N 110.1 . . ?
C176 C177 H17O 109.3 . . ?
C176 C177 H17P 109.3 . . ?
C176 C177 C178 111.5(16) . . ?
H17O C177 H17P 108.0 . . ?
C178 C177 H17O 109.3 . . ?
C178 C177 H17P 109.3 . . ?
C177 C178 H17Q 110.0 . . ?
C177 C178 H17R 110.0 . . ?
H17Q C178 H17R 108.4 . . ?
C179 C178 C177 108.3(12) . . ?
C179 C178 H17Q 110.0 . . ?
C179 C178 H17R 110.0 . . ?
C178 C179 H17S 109.1 . . ?
C178 C179 H17T 109.1 . . ?
C178 C179 C180 112.7(13) . . ?
H17S C179 H17T 107.8 . . ?
C180 C179 H17S 109.1 . . ?
C180 C179 H17T 109.1 . . ?
C179 C180 H18A 106.3 . . ?
C179 C180 H18B 106.3 . . ?
C179 C180 C181 123.9(13) . . ?
H18A C180 H18B 106.4 . . ?
C181 C180 H18A 106.3 . . ?
C181 C180 H18B 106.3 . . ?
C180 C181 H18C 112.4 . . ?
C180 C181 H18D 112.4 . . ?
H18C C181 H18D 109.9 . . ?
C182 C181 C180 97.0(14) . . ?
C182 C181 H18C 112.4 . . ?
C182 C181 H18D 112.4 . . ?
C181 C182 H18E 106.7 . . ?
C181 C182 H18F 106.7 . . ?
H18E C182 H18F 106.6 . . ?
C183 C182 C181 122.4(18) . . ?
C183 C182 H18E 106.7 . . ?
C183 C182 H18F 106.7 . . ?
C182 C183 H18G 103.0 . . ?
C182 C183 H18H 103.0 . . ?
H18G C183 H18H 105.1 . . ?
C184 C183 C182 137(2) . . ?
C184 C183 H18G 103.0 . . ?
C184 C183 H18H 103.0 . . ?
C183 C184 H18I 99.9 . . ?
C183 C184 H18J 99.9 . . ?
H18I C184 H18J 104.2 . . ?
C185 C184 C183 147.3(15) . . ?
C185 C184 H18I 99.9 . . ?
C185 C184 H18J 99.9 . . ?
C184 C185 H18K 109.0 . . ?
C184 C185 H18L 109.7 . . ?
C184 C185 H18M 109.8 . . ?
H18K C185 H18L 109.5 . . ?
H18K C185 H18M 109.5 . . ?
H18L C185 H18M 109.4 . . ?
C148 C186 C174 105.8(13) . . ?
C148 C186 H18N 110.6 . . ?
C148 C186 H18O 110.6 . . ?
C174 C186 H18N 110.6 . . ?
C174 C186 H18O 110.6 . . ?
H18N C186 H18O 108.7 . . ?
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
O134 C133 1.210(5) . ?
O135 C133 1.352(5) . ?
O135 C136 1.425(6) . ?
O148 C147 1.208(4) . ?
O149 C147 1.334(4) . ?
O149 C150 1.457(4) . ?
O161 C160 1.219(5) . ?
O162 C160 1.352(5) . ?
O162 C163 1.451(5) . ?
O174 C173 1.192(5) . ?
O175 C173 1.369(6) . ?
O175 C176 1.459(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(5) . ?
C1 C10 1.394(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(5) . ?
C3 C4 1.437(4) . ?
C3 C160 1.498(5) . ?
C4 C5 1.425(4) . ?
C4 C9 1.426(4) . ?
C5 C6 1.367(5) . ?
C5 C173 1.499(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(4) . ?
C8 C9 1.440(4) . ?
C8 C13 1.468(4) . ?
C9 C10 1.425(4) . ?
C10 C11 1.466(4) . ?
C11 C12 1.425(4) . ?
C11 C20 1.406(4) . ?
C12 C13 1.448(4) . ?
C12 C17 1.426(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.405(4) . ?
C14 C21 1.511(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(4) . ?
C16 C17 1.425(5) . ?
C16 C147 1.494(4) . ?
C17 C18 1.428(4) . ?
C18 C19 1.369(5) . ?
C18 C133 1.488(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(4) . ?
C20 C77 1.489(4) . ?
C21 C22 1.402(4) . ?
C21 C26 1.406(4) . ?
C22 C23 1.410(4) . ?
C22 C27 1.493(4) . ?
C23 C24 1.413(4) . ?
C23 C37 1.491(4) . ?
C24 C25 1.395(4) . ?
C24 C47 1.498(4) . ?
C25 C26 1.415(4) . ?
C25 C57 1.496(4) . ?
C26 C67 1.483(4) . ?
C27 C28 1.398(5) . ?
C27 C32 1.391(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(6) . ?
C30 C31 1.394(6) . ?
C30 C33 1.547(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.532(7) . ?
C33 C35 1.544(8) . ?
C33 C36 1.488(8) . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9598 . ?
C35 H35A 0.9602 . ?
C35 H35B 0.9601 . ?
C35 H35C 0.9602 . ?
C36 H36A 0.9598 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9598 . ?
C37 C38 1.390(5) . ?
C37 C42 1.387(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(5) . ?
C40 C41 1.392(5) . ?
C40 C43 1.535(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.522(6) . ?
C43 C45 1.542(6) . ?
C43 C46 1.539(5) . ?
C44 H44A 0.9599 . ?
C44 H44B 0.9597 . ?
C44 H44C 0.9601 . ?
C45 H45A 0.9599 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9604 . ?
C46 H46B 0.9597 . ?
C46 H46C 0.9601 . ?
C47 C48 1.396(5) . ?
C47 C52 1.387(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.392(5) . ?
C50 C51 1.390(6) . ?
C50 C53 1.525(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.521(7) . ?
C53 C55 1.527(7) . ?
C53 C56 1.530(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9599 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9599 . ?
C56 H56A 0.9598 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.389(5) . ?
C57 C62 1.386(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.386(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.396(5) . ?
C60 C61 1.392(5) . ?
C60 C63 1.535(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.391(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.524(6) . ?
C63 C65 1.530(6) . ?
C63 C66 1.546(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9599 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9598 . ?
C65 H65B 0.9601 . ?
C65 H65C 0.9599 . ?
C66 H66A 0.9599 . ?
C66 H66B 0.9601 . ?
C66 H66C 0.9602 . ?
C67 C68 1.391(5) . ?
C67 C72 1.394(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.385(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.385(6) . ?
C70 C71 1.404(6) . ?
C70 C73 1.528(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.378(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.529(8) . ?
C73 C75 1.504(8) . ?
C73 C76 1.528(6) . ?
C74 H74A 0.9604 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9598 . ?
C75 H75A 0.9596 . ?
C75 H75B 0.9599 . ?
C75 H75C 0.9598 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9599 . ?
C76 H76C 0.9601 . ?
C77 C78 1.413(5) . ?
C77 C82 1.409(4) . ?
C78 C79 1.406(5) . ?
C78 C123 1.492(4) . ?
C79 C80 1.406(5) . ?
C79 C113 1.497(5) . ?
C80 C81 1.412(5) . ?
C80 C103 1.485(5) . ?
C81 C82 1.407(5) . ?
C81 C93 1.496(5) . ?
C82 C83 1.495(5) . ?
C83 C84 1.382(5) . ?
C83 C88 1.392(5) . ?
C84 H84 0.9300 . ?
C84 C85 1.388(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.397(7) . ?
C86 C87 1.394(7) . ?
C86 C89 1.545(8) . ?
C87 H87 0.9300 . ?
C87 C88 1.371(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.765(16) . ?
C89 C91 1.414(10) . ?
C89 C92 1.461(11) . ?
C90 H90A 0.9601 . ?
C90 H90B 0.9599 . ?
C90 H90C 0.9596 . ?
C91 H91A 0.9598 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9599 . ?
C92 H92A 0.9599 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9599 . ?
C93 C94 1.382(6) . ?
C93 C98 1.382(5) . ?
C94 H94 0.9300 . ?
C94 H94A 0.9300 . ?
C94 C95 1.342(10) . ?
C94 C161 1.497(10) . ?
C95 H95 0.9300 . ?
C95 C96 1.393(14) . ?
C96 C97 1.344(15) . ?
C96 C99 1.562(12) . ?
C97 H97 0.9300 . ?
C97 C98 1.471(10) . ?
C98 H98A 0.9300 . ?
C98 H98 0.9300 . ?
C98 C149 1.348(10) . ?
C99 C100 1.452(16) . ?
C99 C101 1.471(15) . ?
C99 C102 1.466(16) . ?
C100 H10A 0.9603 . ?
C100 H10B 0.9602 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9602 . ?
C102 H10G 0.9598 . ?
C102 H10H 0.9599 . ?
C102 H10I 0.9603 . ?
C103 C104 1.398(5) . ?
C103 C108 1.386(5) . ?
C104 H104 0.9300 . ?
C104 C105 1.375(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.388(6) . ?
C106 C107 1.395(6) . ?
C106 C112 1.527(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.390(6) . ?
C108 H108 0.9300 . ?
C109 H10J 0.9598 . ?
C109 H10K 0.9596 . ?
C109 H10L 0.9609 . ?
C109 C112 1.469(10) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9601 . ?
C110 H11C 0.9599 . ?
C110 C112 1.558(16) . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9597 . ?
C111 H11F 0.9598 . ?
C111 C112 1.424(14) . ?
C113 C114 1.396(5) . ?
C113 C118 1.387(5) . ?
C114 H114 0.9300 . ?
C114 C115 1.379(5) . ?
C115 H115 0.9300 . ?
C115 C116 1.393(5) . ?
C116 C117 1.396(5) . ?
C116 C119 1.540(5) . ?
C117 H117 0.9300 . ?
C117 C118 1.393(5) . ?
C118 H118 0.9300 . ?
C119 C120 1.523(8) . ?
C119 C121 1.528(6) . ?
C119 C122 1.519(7) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9599 . ?
C121 H12D 0.9602 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9601 . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9599 . ?
C122 H12I 0.9600 . ?
C123 C124 1.393(5) . ?
C123 C128 1.393(5) . ?
C124 H124 0.9300 . ?
C124 C125 1.383(6) . ?
C125 H125 0.9300 . ?
C125 C126 1.391(8) . ?
C126 C127 1.394(7) . ?
C126 C129 1.538(6) . ?
C127 H127 0.9300 . ?
C127 C128 1.391(5) . ?
C128 H128 0.9300 . ?
C129 C130 1.471(11) . ?
C129 C131 1.582(12) . ?
C129 C132 1.485(8) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9601 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9599 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9602 . ?
C132 H13H 0.9599 . ?
C132 H13I 0.9600 . ?
C134 C137 1.592(14) . ?
C134 C149 1.345(13) . ?
C134 C161 1.367(15) . ?
C135 H13J 0.9601 . ?
C135 H13K 0.9597 . ?
C135 H13L 0.9601 . ?
C135 C137 1.466(16) . ?
C136 H13M 0.9700 . ?
C136 H13N 0.9700 . ?
C136 C138 1.532(8) . ?
C137 C162 1.482(16) . ?
C137 C175 1.458(16) . ?
C138 H13O 0.9700 . ?
C138 H13P 0.9700 . ?
C138 C139 1.500(9) . ?
C139 H13Q 0.9700 . ?
C139 H13R 0.9700 . ?
C139 C140 1.444(11) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 C141 1.476(11) . ?
C141 H14C 0.9700 . ?
C141 H14D 0.9700 . ?
C141 C142 1.511(8) . ?
C142 H14E 0.9700 . ?
C142 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C142 H14H 0.9700 . ?
C142 C143 1.449(19) . ?
C142 C174 1.422(18) . ?
C143 H14I 0.9700 . ?
C143 H14J 0.9700 . ?
C143 C144 1.637(17) . ?
C144 H14K 0.9700 . ?
C144 H14L 0.9700 . ?
C144 C145 1.491(14) . ?
C145 H14M 0.9700 . ?
C145 H14N 0.9700 . ?
C145 C146 1.530(13) . ?
C146 H14R 0.9600 . ?
C146 H14S 0.9598 . ?
C146 H14T 0.9601 . ?
C146 H14O 0.9600 . ?
C146 H14P 0.9595 . ?
C146 H14Q 0.9599 . ?
C146 C148 1.494(12) . ?
C148 H14U 0.9700 . ?
C148 H14V 0.9700 . ?
C148 C186 1.493(14) . ?
C149 H149 0.9300 . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C150 C151 1.486(6) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C151 C152 1.517(6) . ?
C152 H15E 0.9700 . ?
C152 H15F 0.9700 . ?
C152 C153 1.496(6) . ?
C153 H15G 0.9700 . ?
C153 H15H 0.9700 . ?
C153 C154 1.502(8) . ?
C154 H15I 0.9700 . ?
C154 H15J 0.9700 . ?
C154 C155 1.473(7) . ?
C155 H15K 0.9700 . ?
C155 H15L 0.9700 . ?
C155 C156 1.523(8) . ?
C156 H15M 0.9700 . ?
C156 H15N 0.9700 . ?
C156 C157 1.434(9) . ?
C157 H15O 0.9700 . ?
C157 H15P 0.9700 . ?
C157 C158 1.495(9) . ?
C158 H15Q 0.9700 . ?
C158 H15R 0.9700 . ?
C158 C159 1.436(12) . ?
C159 H15S 0.9606 . ?
C159 H15T 0.9603 . ?
C159 H15U 0.9599 . ?
C161 H161 0.9300 . ?
C162 H16A 0.9601 . ?
C162 H16B 0.9592 . ?
C162 H16C 0.9600 . ?
C163 H16D 0.9700 . ?
C163 H16E 0.9700 . ?
C163 C164 1.511(7) . ?
C164 H16F 0.9700 . ?
C164 H16G 0.9700 . ?
C164 C165 1.538(7) . ?
C165 H16H 0.9700 . ?
C165 H16I 0.9700 . ?
C165 C166 1.486(7) . ?
C166 H16J 0.9700 . ?
C166 H16K 0.9700 . ?
C166 C167 1.535(7) . ?
C167 H16L 0.9700 . ?
C167 H16M 0.9700 . ?
C167 C168 1.512(7) . ?
C168 H16N 0.9700 . ?
C168 H16O 0.9700 . ?
C168 C169 1.505(6) . ?
C169 H16P 0.9700 . ?
C169 H16Q 0.9700 . ?
C169 C170 1.512(7) . ?
C170 H17A 0.9700 . ?
C170 H17B 0.9700 . ?
C170 C171 1.511(6) . ?
C171 H17C 0.9700 . ?
C171 H17D 0.9700 . ?
C171 C172 1.511(7) . ?
C172 H17E 0.9598 . ?
C172 H17F 0.9600 . ?
C172 H17G 0.9601 . ?
C174 H17H 0.9700 . ?
C174 H17I 0.9700 . ?
C174 C186 1.595(16) . ?
C175 H17J 0.9600 . ?
C175 H17K 0.9596 . ?
C175 H17L 0.9602 . ?
C176 H17M 0.9700 . ?
C176 H17N 0.9700 . ?
C176 C177 1.428(18) . ?
C177 H17O 0.9700 . ?
C177 H17P 0.9700 . ?
C177 C178 1.69(2) . ?
C178 H17Q 0.9700 . ?
C178 H17R 0.9700 . ?
C178 C179 1.45(2) . ?
C179 H17S 0.9700 . ?
C179 H17T 0.9700 . ?
C179 C180 1.54(2) . ?
C180 H18A 0.9700 . ?
C180 H18B 0.9700 . ?
C180 C181 1.69(3) . ?
C181 H18C 0.9700 . ?
C181 H18D 0.9700 . ?
C181 C182 1.681(19) . ?
C182 H18E 0.9700 . ?
C182 H18F 0.9700 . ?
C182 C183 1.44(2) . ?
C183 H18G 0.9700 . ?
C183 H18H 0.9700 . ?
C183 C184 1.327(17) . ?
C184 H18I 0.9700 . ?
C184 H18J 0.9700 . ?
C184 C185 1.320(17) . ?
C185 H18K 0.9600 . ?
C185 H18L 0.9603 . ?
C185 H18M 0.9600 . ?
C186 H18N 0.9700 . ?
C186 H18O 0.9700 . ?
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
O135 C136 C138 C139 -171.7(6) . . . . ?
O149 C150 C151 C152 175.4(4) . . . . ?
O162 C163 C164 C165 -57.0(5) . . . . ?
O175 C176 C177 C178 -59.1(18) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C1 C2 C3 C160 -169.6(4) . . . . ?
C1 C10 C11 C12 -154.3(3) . . . . ?
C1 C10 C11 C20 24.1(5) . . . . ?
C2 C1 C10 C9 2.1(5) . . . . ?
C2 C1 C10 C11 -178.0(3) . . . . ?
C2 C3 C4 C5 172.9(3) . . . . ?
C2 C3 C4 C9 -8.2(5) . . . . ?
C2 C3 C160 O161 -37.9(6) . . . . ?
C2 C3 C160 O162 140.8(4) . . . . ?
C3 C4 C5 C6 173.1(3) . . . . ?
C3 C4 C5 C173 -17.9(6) . . . . ?
C3 C4 C9 C8 -166.1(3) . . . . ?
C3 C4 C9 C10 14.4(4) . . . . ?
C4 C3 C160 O161 153.9(4) . . . . ?
C4 C3 C160 O162 -27.4(6) . . . . ?
C4 C5 C6 C7 -2.6(5) . . . . ?
C4 C5 C173 O174 154.3(4) . . . . ?
C4 C5 C173 O175 -29.6(6) . . . . ?
C4 C9 C10 C1 -11.3(4) . . . . ?
C4 C9 C10 C11 168.7(3) . . . . ?
C5 C4 C9 C8 12.8(4) . . . . ?
C5 C4 C9 C10 -166.7(3) . . . . ?
C5 C6 C7 C8 4.1(5) . . . . ?
C6 C5 C173 O174 -36.3(6) . . . . ?
C6 C5 C173 O175 139.8(4) . . . . ?
C6 C7 C8 C9 3.0(4) . . . . ?
C6 C7 C8 C13 -175.2(3) . . . . ?
C7 C8 C9 C4 -11.4(4) . . . . ?
C7 C8 C9 C10 168.1(3) . . . . ?
C7 C8 C13 C12 -158.1(3) . . . . ?
C7 C8 C13 C14 21.9(4) . . . . ?
C8 C9 C10 C1 169.2(3) . . . . ?
C8 C9 C10 C11 -10.8(4) . . . . ?
C8 C13 C14 C15 -171.7(3) . . . . ?
C8 C13 C14 C21 7.0(5) . . . . ?
C9 C4 C5 C6 -5.8(5) . . . . ?
C9 C4 C5 C173 163.2(4) . . . . ?
C9 C8 C13 C12 23.7(4) . . . . ?
C9 C8 C13 C14 -156.3(3) . . . . ?
C9 C10 C11 C12 25.7(4) . . . . ?
C9 C10 C11 C20 -155.9(3) . . . . ?
C10 C1 C2 C3 3.9(6) . . . . ?
C10 C11 C12 C13 -15.3(4) . . . . ?
C10 C11 C12 C17 166.2(3) . . . . ?
C10 C11 C20 C19 -166.2(3) . . . . ?
C10 C11 C20 C77 13.7(5) . . . . ?
C11 C12 C13 C8 -8.9(4) . . . . ?
C11 C12 C13 C14 171.1(3) . . . . ?
C11 C12 C17 C16 -178.3(3) . . . . ?
C11 C12 C17 C18 0.4(4) . . . . ?
C11 C20 C77 C78 61.0(4) . . . . ?
C11 C20 C77 C82 -120.4(3) . . . . ?
C12 C11 C20 C19 12.2(4) . . . . ?
C12 C11 C20 C77 -167.9(3) . . . . ?
C12 C13 C14 C15 8.4(4) . . . . ?
C12 C13 C14 C21 -173.0(3) . . . . ?
C12 C17 C18 C19 11.7(5) . . . . ?
C12 C17 C18 C133 -159.8(4) . . . . ?
C13 C8 C9 C4 166.8(3) . . . . ?
C13 C8 C9 C10 -13.7(4) . . . . ?
C13 C12 C17 C16 3.2(4) . . . . ?
C13 C12 C17 C18 -178.1(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C13 C14 C21 C22 -118.3(3) . . . . ?
C13 C14 C21 C26 68.6(4) . . . . ?
C14 C15 C16 C17 -8.3(5) . . . . ?
C14 C15 C16 C147 160.5(3) . . . . ?
C14 C21 C22 C23 -173.6(3) . . . . ?
C14 C21 C22 C27 5.3(4) . . . . ?
C14 C21 C26 C25 174.2(3) . . . . ?
C14 C21 C26 C67 -5.6(4) . . . . ?
C15 C14 C21 C22 60.4(4) . . . . ?
C15 C14 C21 C26 -112.7(3) . . . . ?
C15 C16 C17 C12 6.0(4) . . . . ?
C15 C16 C17 C18 -172.6(3) . . . . ?
C15 C16 C147 O148 -136.6(4) . . . . ?
C15 C16 C147 O149 39.2(4) . . . . ?
C16 C17 C18 C19 -169.7(3) . . . . ?
C16 C17 C18 C133 18.8(5) . . . . ?
C17 C12 C13 C8 169.7(3) . . . . ?
C17 C12 C13 C14 -10.3(4) . . . . ?
C17 C16 C147 O148 32.0(5) . . . . ?
C17 C16 C147 O149 -152.3(3) . . . . ?
C17 C18 C19 C20 -12.2(5) . . . . ?
C17 C18 C133 O134 33.9(7) . . . . ?
C17 C18 C133 O135 -151.5(4) . . . . ?
C18 C19 C20 C11 0.0(5) . . . . ?
C18 C19 C20 C77 -179.9(3) . . . . ?
C19 C18 C133 O134 -137.6(4) . . . . ?
C19 C18 C133 O135 36.9(6) . . . . ?
C19 C20 C77 C78 -119.1(3) . . . . ?
C19 C20 C77 C82 59.5(4) . . . . ?
C20 C11 C12 C13 166.2(3) . . . . ?
C20 C11 C12 C17 -12.3(4) . . . . ?
C20 C77 C78 C79 -177.1(3) . . . . ?
C20 C77 C78 C123 3.5(4) . . . . ?
C20 C77 C82 C81 176.5(3) . . . . ?
C20 C77 C82 C83 -2.9(4) . . . . ?
C21 C14 C15 C16 -177.9(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C21 C22 C23 C37 178.9(3) . . . . ?
C21 C22 C27 C28 62.3(4) . . . . ?
C21 C22 C27 C32 -107.8(4) . . . . ?
C21 C26 C67 C68 -111.2(4) . . . . ?
C21 C26 C67 C72 66.3(4) . . . . ?
C22 C21 C26 C25 1.3(5) . . . . ?
C22 C21 C26 C67 -178.5(3) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
C22 C23 C24 C47 -178.7(3) . . . . ?
C22 C23 C37 C38 63.9(4) . . . . ?
C22 C23 C37 C42 -121.3(3) . . . . ?
C22 C27 C28 C29 -165.4(3) . . . . ?
C22 C27 C32 C31 163.4(3) . . . . ?
C23 C22 C27 C28 -118.9(3) . . . . ?
C23 C22 C27 C32 71.1(4) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C25 C57 175.8(3) . . . . ?
C23 C24 C47 C48 65.2(4) . . . . ?
C23 C24 C47 C52 -113.0(4) . . . . ?
C23 C37 C38 C39 170.7(3) . . . . ?
C23 C37 C42 C41 -170.7(3) . . . . ?
C24 C23 C37 C38 -116.5(3) . . . . ?
C24 C23 C37 C42 58.3(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C24 C25 C26 C67 179.2(3) . . . . ?
C24 C25 C57 C58 63.0(4) . . . . ?
C24 C25 C57 C62 -112.3(4) . . . . ?
C24 C47 C48 C49 -178.0(3) . . . . ?
C24 C47 C52 C51 177.7(3) . . . . ?
C25 C24 C47 C48 -114.9(3) . . . . ?
C25 C24 C47 C52 66.9(4) . . . . ?
C25 C26 C67 C68 69.1(4) . . . . ?
C25 C26 C67 C72 -113.4(3) . . . . ?
C25 C57 C58 C59 -173.3(3) . . . . ?
C25 C57 C62 C61 173.3(3) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
C26 C21 C22 C27 178.2(3) . . . . ?
C26 C25 C57 C58 -120.4(4) . . . . ?
C26 C25 C57 C62 64.2(4) . . . . ?
C26 C67 C68 C69 174.7(3) . . . . ?
C26 C67 C72 C71 -175.5(3) . . . . ?
C27 C22 C23 C24 -179.5(3) . . . . ?
C27 C22 C23 C37 0.1(4) . . . . ?
C27 C28 C29 C30 1.3(6) . . . . ?
C28 C27 C32 C31 -6.9(5) . . . . ?
C28 C29 C30 C31 -5.7(7) . . . . ?
C28 C29 C30 C33 171.7(4) . . . . ?
C29 C30 C31 C32 3.7(7) . . . . ?
C29 C30 C33 C34 -166.9(4) . . . . ?
C29 C30 C33 C35 -48.3(6) . . . . ?
C29 C30 C33 C36 70.4(6) . . . . ?
C30 C31 C32 C27 2.6(6) . . . . ?
C31 C30 C33 C34 10.3(7) . . . . ?
C31 C30 C33 C35 128.9(5) . . . . ?
C31 C30 C33 C36 -112.4(5) . . . . ?
C32 C27 C28 C29 5.1(5) . . . . ?
C33 C30 C31 C32 -173.5(4) . . . . ?
C37 C23 C24 C25 -178.2(3) . . . . ?
C37 C23 C24 C47 1.7(4) . . . . ?
C37 C38 C39 C40 0.2(6) . . . . ?
C38 C37 C42 C41 4.3(5) . . . . ?
C38 C39 C40 C41 3.8(5) . . . . ?
C38 C39 C40 C43 -171.5(3) . . . . ?
C39 C40 C41 C42 -3.8(5) . . . . ?
C39 C40 C43 C44 -32.5(5) . . . . ?
C39 C40 C43 C45 -155.2(4) . . . . ?
C39 C40 C43 C46 87.2(4) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C41 C40 C43 C44 152.4(3) . . . . ?
C41 C40 C43 C45 29.8(5) . . . . ?
C41 C40 C43 C46 -87.9(4) . . . . ?
C42 C37 C38 C39 -4.3(5) . . . . ?
C43 C40 C41 C42 171.5(3) . . . . ?
C47 C24 C25 C26 179.3(3) . . . . ?
C47 C24 C25 C57 -4.1(4) . . . . ?
C47 C48 C49 C50 1.1(6) . . . . ?
C48 C47 C52 C51 -0.6(5) . . . . ?
C48 C49 C50 C51 -1.9(6) . . . . ?
C48 C49 C50 C53 -177.5(4) . . . . ?
C49 C50 C51 C52 1.6(6) . . . . ?
C49 C50 C53 C54 -46.6(6) . . . . ?
C49 C50 C53 C55 -167.9(4) . . . . ?
C49 C50 C53 C56 72.6(5) . . . . ?
C50 C51 C52 C47 -0.4(6) . . . . ?
C51 C50 C53 C54 138.1(5) . . . . ?
C51 C50 C53 C55 16.8(6) . . . . ?
C51 C50 C53 C56 -102.7(5) . . . . ?
C52 C47 C48 C49 0.2(5) . . . . ?
C53 C50 C51 C52 177.0(4) . . . . ?
C57 C25 C26 C21 -177.1(3) . . . . ?
C57 C25 C26 C67 2.6(4) . . . . ?
C57 C58 C59 C60 0.1(6) . . . . ?
C58 C57 C62 C61 -2.2(5) . . . . ?
C58 C59 C60 C61 -2.4(6) . . . . ?
C58 C59 C60 C63 173.9(4) . . . . ?
C59 C60 C61 C62 2.4(5) . . . . ?
C59 C60 C63 C64 165.9(4) . . . . ?
C59 C60 C63 C65 -74.3(5) . . . . ?
C59 C60 C63 C66 45.6(5) . . . . ?
C60 C61 C62 C57 0.0(5) . . . . ?
C61 C60 C63 C64 -17.9(5) . . . . ?
C61 C60 C63 C65 101.8(4) . . . . ?
C61 C60 C63 C66 -138.3(4) . . . . ?
C62 C57 C58 C59 2.2(6) . . . . ?
C63 C60 C61 C62 -173.9(3) . . . . ?
C67 C68 C69 C70 1.4(5) . . . . ?
C68 C67 C72 C71 2.2(5) . . . . ?
C68 C69 C70 C71 0.9(5) . . . . ?
C68 C69 C70 C73 -178.7(3) . . . . ?
C69 C70 C71 C72 -1.6(5) . . . . ?
C69 C70 C73 C74 3.7(5) . . . . ?
C69 C70 C73 C75 -116.0(6) . . . . ?
C69 C70 C73 C76 120.8(5) . . . . ?
C70 C71 C72 C67 0.0(5) . . . . ?
C71 C70 C73 C74 -175.9(4) . . . . ?
C71 C70 C73 C75 64.4(6) . . . . ?
C71 C70 C73 C76 -58.8(5) . . . . ?
C72 C67 C68 C69 -2.9(5) . . . . ?
C73 C70 C71 C72 178.1(3) . . . . ?
C77 C78 C79 C80 1.1(4) . . . . ?
C77 C78 C79 C113 -177.1(3) . . . . ?
C77 C78 C123 C124 -118.4(4) . . . . ?
C77 C78 C123 C128 68.0(4) . . . . ?
C77 C82 C83 C84 62.1(5) . . . . ?
C77 C82 C83 C88 -117.5(4) . . . . ?
C78 C77 C82 C81 -4.9(4) . . . . ?
C78 C77 C82 C83 175.6(3) . . . . ?
C78 C79 C80 C81 -5.8(4) . . . . ?
C78 C79 C80 C103 172.0(3) . . . . ?
C78 C79 C113 C114 -116.4(4) . . . . ?
C78 C79 C113 C118 66.1(4) . . . . ?
C78 C123 C124 C125 -169.6(3) . . . . ?
C78 C123 C128 C127 169.2(3) . . . . ?
C79 C78 C123 C124 62.2(4) . . . . ?
C79 C78 C123 C128 -111.4(4) . . . . ?
C79 C80 C81 C82 5.1(5) . . . . ?
C79 C80 C81 C93 -174.8(3) . . . . ?
C79 C80 C103 C104 66.1(5) . . . . ?
C79 C80 C103 C108 -112.7(4) . . . . ?
C79 C113 C114 C115 -174.7(3) . . . . ?
C79 C113 C118 C117 174.3(3) . . . . ?
C80 C79 C113 C114 65.4(4) . . . . ?
C80 C79 C113 C118 -112.1(4) . . . . ?
C80 C81 C82 C77 0.3(5) . . . . ?
C80 C81 C82 C83 179.7(3) . . . . ?
C80 C81 C93 C94 -117.2(4) . . . . ?
C80 C81 C93 C98 59.8(5) . . . . ?
C80 C103 C104 C105 179.1(4) . . . . ?
C80 C103 C108 C107 -179.1(4) . . . . ?
C81 C80 C103 C104 -116.1(4) . . . . ?
C81 C80 C103 C108 65.0(5) . . . . ?
C81 C82 C83 C84 -117.3(4) . . . . ?
C81 C82 C83 C88 63.1(5) . . . . ?
C81 C93 C94 C95 160.1(7) . . . . ?
C81 C93 C94 C161 -170.5(6) . . . . ?
C81 C93 C98 C97 -167.8(6) . . . . ?
C81 C93 C98 C149 168.7(8) . . . . ?
C82 C77 C78 C79 4.3(4) . . . . ?
C82 C77 C78 C123 -175.1(3) . . . . ?
C82 C81 C93 C94 62.9(5) . . . . ?
C82 C81 C93 C98 -120.2(4) . . . . ?
C82 C83 C84 C85 -179.5(5) . . . . ?
C82 C83 C88 C87 178.3(4) . . . . ?
C83 C84 C85 C86 1.2(9) . . . . ?
C84 C83 C88 C87 -1.3(7) . . . . ?
C84 C85 C86 C87 -1.3(11) . . . . ?
C84 C85 C86 C89 176.6(8) . . . . ?
C85 C86 C87 C88 0.1(11) . . . . ?
C85 C86 C89 C90 -105.0(9) . . . . ?
C85 C86 C89 C91 -0.4(15) . . . . ?
C85 C86 C89 C92 142.3(9) . . . . ?
C86 C87 C88 C83 1.2(9) . . . . ?
C87 C86 C89 C90 72.8(10) . . . . ?
C87 C86 C89 C91 177.5(8) . . . . ?
C87 C86 C89 C92 -39.8(14) . . . . ?
C88 C83 C84 C85 0.1(7) . . . . ?
C89 C86 C87 C88 -177.9(8) . . . . ?
C93 C81 C82 C77 -179.8(3) . . . . ?
C93 C81 C82 C83 -0.4(5) . . . . ?
C93 C94 C95 C96 12.0(14) . . . . ?
C93 C94 C161 C134 -5.6(15) . . . . ?
C93 C98 C149 C134 5.8(16) . . . . ?
C94 C93 C98 C97 9.3(8) . . . . ?
C94 C93 C98 C149 -14.2(10) . . . . ?
C94 C95 C96 C97 -0.4(17) . . . . ?
C94 C95 C96 C99 -177.1(10) . . . . ?
C95 C96 C97 C98 -5.8(19) . . . . ?
C95 C96 C99 C100 147.1(15) . . . . ?
C95 C96 C99 C101 10(2) . . . . ?
C95 C96 C99 C102 -109.8(17) . . . . ?
C96 C97 C98 C93 1.1(15) . . . . ?
C97 C96 C99 C100 -29.6(19) . . . . ?
C97 C96 C99 C101 -166.5(16) . . . . ?
C97 C96 C99 C102 73.5(19) . . . . ?
C98 C93 C94 C95 -16.9(9) . . . . ?
C98 C93 C94 C161 12.5(8) . . . . ?
C99 C96 C97 C98 171.0(11) . . . . ?
C103 C80 C81 C82 -172.7(3) . . . . ?
C103 C80 C81 C93 7.4(4) . . . . ?
C103 C104 C105 C106 0.9(7) . . . . ?
C104 C103 C108 C107 2.0(6) . . . . ?
C104 C105 C106 C107 0.5(8) . . . . ?
C104 C105 C106 C112 -176.5(6) . . . . ?
C105 C106 C107 C108 -0.5(8) . . . . ?
C105 C106 C112 C109 -160.1(8) . . . . ?
C105 C106 C112 C110 -49.4(11) . . . . ?
C105 C106 C112 C111 67.5(14) . . . . ?
C106 C107 C108 C103 -0.8(7) . . . . ?
C107 C106 C112 C109 23.1(11) . . . . ?
C107 C106 C112 C110 133.8(10) . . . . ?
C107 C106 C112 C111 -109.4(13) . . . . ?
C108 C103 C104 C105 -2.1(6) . . . . ?
C112 C106 C107 C108 176.5(6) . . . . ?
C113 C79 C80 C81 172.5(3) . . . . ?
C113 C79 C80 C103 -9.8(4) . . . . ?
C113 C114 C115 C116 0.4(6) . . . . ?
C114 C113 C118 C117 -3.3(5) . . . . ?
C114 C115 C116 C117 -3.1(6) . . . . ?
C114 C115 C116 C119 175.9(4) . . . . ?
C115 C116 C117 C118 2.7(5) . . . . ?
C115 C116 C119 C120 121.3(4) . . . . ?
C115 C116 C119 C121 1.0(6) . . . . ?
C115 C116 C119 C122 -119.4(5) . . . . ?
C116 C117 C118 C113 0.5(5) . . . . ?
C117 C116 C119 C120 -59.7(5) . . . . ?
C117 C116 C119 C121 -179.9(4) . . . . ?
C117 C116 C119 C122 59.7(6) . . . . ?
C118 C113 C114 C115 2.9(5) . . . . ?
C119 C116 C117 C118 -176.4(3) . . . . ?
C123 C78 C79 C80 -179.5(3) . . . . ?
C123 C78 C79 C113 2.3(4) . . . . ?
C123 C124 C125 C126 -0.3(6) . . . . ?
C124 C123 C128 C127 -4.6(5) . . . . ?
C124 C125 C126 C127 -3.5(6) . . . . ?
C124 C125 C126 C129 172.3(4) . . . . ?
C125 C126 C127 C128 3.2(6) . . . . ?
C125 C126 C129 C130 128.3(7) . . . . ?
C125 C126 C129 C131 12.9(7) . . . . ?
C125 C126 C129 C132 -102.5(7) . . . . ?
C126 C127 C128 C123 0.8(6) . . . . ?
C127 C126 C129 C130 -56.1(8) . . . . ?
C127 C126 C129 C131 -171.5(5) . . . . ?
C127 C126 C129 C132 73.1(7) . . . . ?
C128 C123 C124 C125 4.3(5) . . . . ?
C129 C126 C127 C128 -172.7(4) . . . . ?
C133 O135 C136 C138 160.9(5) . . . . ?
C133 C18 C19 C20 159.6(4) . . . . ?
C136 O135 C133 O134 7.5(8) . . . . ?
C136 O135 C133 C18 -166.9(5) . . . . ?
C136 C138 C139 C140 -173.8(6) . . . . ?
C137 C134 C149 C98 177.5(11) . . . . ?
C137 C134 C161 C94 -177.2(11) . . . . ?
C138 C139 C140 C141 73.8(10) . . . . ?
C139 C140 C141 C142 -180.0(7) . . . . ?
C140 C141 C142 C143 177.2(15) . . . . ?
C140 C141 C142 C174 -178.3(14) . . . . ?
C141 C142 C143 C144 -169(2) . . . . ?
C141 C142 C174 C186 172.9(11) . . . . ?
C142 C143 C144 C145 -62(4) . . . . ?
C142 C174 C186 C148 169.1(15) . . . . ?
C143 C144 C145 C146 164.8(18) . . . . ?
C146 C148 C186 C174 171.9(13) . . . . ?
C147 O149 C150 C151 -164.5(4) . . . . ?
C147 C16 C17 C12 -162.5(3) . . . . ?
C147 C16 C17 C18 18.9(5) . . . . ?
C149 C134 C137 C135 147.5(16) . . . . ?
C149 C134 C137 C162 27(2) . . . . ?
C149 C134 C137 C175 -91(2) . . . . ?
C149 C134 C161 C94 -2(2) . . . . ?
C150 O149 C147 O148 -2.9(5) . . . . ?
C150 O149 C147 C16 -178.7(3) . . . . ?
C150 C151 C152 C153 -174.9(5) . . . . ?
C151 C152 C153 C154 59.0(7) . . . . ?
C152 C153 C154 C155 177.0(6) . . . . ?
C153 C154 C155 C156 -177.3(6) . . . . ?
C154 C155 C156 C157 178.7(7) . . . . ?
C155 C156 C157 C158 -175.9(7) . . . . ?
C156 C157 C158 C159 -174.8(9) . . . . ?
C160 O162 C163 C164 -169.5(4) . . . . ?
C160 C3 C4 C5 -19.4(6) . . . . ?
C160 C3 C4 C9 159.5(3) . . . . ?
C161 C134 C137 C135 -37.7(19) . . . . ?
C161 C134 C137 C162 -158.2(18) . . . . ?
C161 C134 C137 C175 84(2) . . . . ?
C161 C134 C149 C98 2.5(19) . . . . ?
C163 O162 C160 O161 0.4(6) . . . . ?
C163 O162 C160 C3 -178.3(3) . . . . ?
C163 C164 C165 C166 -58.7(6) . . . . ?
C164 C165 C166 C167 -175.8(4) . . . . ?
C165 C166 C167 C168 -178.7(4) . . . . ?
C166 C167 C168 C169 175.4(4) . . . . ?
C167 C168 C169 C170 -175.4(4) . . . . ?
C168 C169 C170 C171 176.8(4) . . . . ?
C169 C170 C171 C172 -68.0(6) . . . . ?
C173 O175 C176 C177 -175.3(12) . . . . ?
C173 C5 C6 C7 -172.6(3) . . . . ?
C176 O175 C173 O174 -4.5(11) . . . . ?
C176 O175 C173 C5 179.3(10) . . . . ?
C176 C177 C178 C179 -60.5(16) . . . . ?
C177 C178 C179 C180 -164.1(12) . . . . ?
C178 C179 C180 C181 -168.5(13) . . . . ?
C179 C180 C181 C182 -76.6(15) . . . . ?
C180 C181 C182 C183 -150.9(14) . . . . ?
C181 C182 C183 C184 -156(2) . . . . ?
C182 C183 C184 C185 -125(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352422
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.6933 2.6707 -18.0616 -0.0394 0.5130 0.8575
-9.5374 0.9048 6.9734 0.0757 -0.9463 0.3144
-8.4725 0.1117 11.1280 0.0791 -0.9952 0.0575
0.3104 -2.6100 18.1673 0.0420 -0.5456 -0.8370
9.0917 -0.5191 -9.0949 -0.0780 0.9787 -0.1897
-0.6259 11.7846 -0.5516 0.9994 -0.0254 0.0229
4.0663 -10.9058 9.1963 -0.7613 0.0183 -0.6482
0.0526 -11.4448 -0.8475 -0.9967 0.0255 0.0777
-3.1501 11.7582 -6.8414 0.8787 -0.0216 0.4770
6.5054 6.2738 -12.6852 0.4265 0.8964 0.1204
-6.5054 -6.2738 12.6852 -0.4265 -0.8964 -0.1204
