#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570875.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_1570875
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C2 H5 I1, C51 H46 O'
_chemical_formula_sum            'C53 H51 I O'
_chemical_formula_weight         830.84
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-15
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.947(2)
_cell_angle_beta                 113.886(2)
_cell_angle_gamma                108.270(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8029(2)
_cell_length_b                   13.1018(2)
_cell_length_c                   15.0559(3)
_cell_measurement_reflns_used    13256
_cell_measurement_temperature    302.47(10)
_cell_measurement_theta_max      75.1660
_cell_measurement_theta_min      3.2650
_cell_volume                     2136.32(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.47(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    0.20    --   76.75-125.00  30.00   52
  2  ω     71.00  97.00   0.50    0.20    --   76.75-125.00  30.00   52
  3  ω     41.00  96.00   0.50    0.20    --   77.87-120.00  -8.23  110
  4  ω     49.00  75.00   0.50    0.20    --   76.75-125.00 -30.00   52
  5  ω     28.00  65.00   0.50    0.20    --   62.89-125.00 -30.00   74
  6  ω     47.00  96.00   0.50    0.20    --   76.75-125.00 -90.00   98
  7  ω     52.00  98.00   0.50    0.20    --   76.75-125.00-150.00   92
  8  ω     52.00 102.00   0.50    0.20    --   62.89  15.00-180.00  100
  9  ω     63.00 110.00   0.50    0.20    --   72.93  15.00 120.00   94
 10  ω   -106.00 -61.00   0.50    0.20    --  -63.72 -15.00 -90.00   90
 11  ω    -88.00 -63.00   0.50    0.20    --  -71.74 -15.00-120.00   50
 12  ω    -99.00 -57.00   0.50    0.20    --  -63.72 -15.00 -30.00   84
 13  ω    -98.00 -72.00   0.50    0.20    --  -76.43 -15.00-150.00   52
 14  ω    -91.00 -54.00   0.50    0.20    --  -63.72 -15.00   0.00   74
 15  ω   -114.00 -64.00   0.50    0.20    --  -71.74 -15.00  60.00  100
 16  ω   -119.00 -83.00   0.50    0.20    --  -76.43 -15.00 120.00   72
 17  ω    -85.00 -59.00   0.50    0.20    --  -63.72 -15.00 120.00   52
 18  ω   -125.00 -79.00   0.50    0.20    --  -81.49 -15.00 150.00   92
 19  ω   -124.00 -74.00   0.50    0.20    --  -81.49 -15.00 -60.00  100
 20  ω   -125.00 -77.00   0.50    0.20    --  -81.49 -15.00-120.00   96
 21  ω   -118.00 -66.00   0.50    0.20    --  -76.43 -15.00-180.00  104
 22  ω   -102.00 -43.00   0.50    0.20    --  -81.49 125.00-150.00  118
 23  ω    -53.00 -26.00   0.50    0.20    --  -63.72 125.00-180.00   54
 24  ω    -72.00 -29.00   0.50    0.20    --  -71.74 125.00 -30.00   86
 25  ω    -94.00 -52.00   0.50    0.20    --  -76.43 125.00   0.00   84
 26  ω   -102.00 -41.00   0.50    0.20    --  -81.49 125.00  60.00  122
 27  ω    -97.00 -34.00   0.50    0.20    --  -76.43 125.00  90.00  126
 28  ω   -101.00 -75.00   0.50    0.20    --  -81.49 125.00 120.00   52
 29  ω    -68.00 -40.00   0.50    0.20    --  -81.49 125.00 120.00   56
 30  ω   -102.00 -47.00   0.50    0.20    --  -81.49 125.00 150.00  110
 31  ω   -100.00 -74.00   0.50    0.20    --  -81.49 125.00  90.00   52
 32  ω   -102.00 -40.00   0.50    0.20    --  -81.49 125.00  30.00  124
 33  ω    -68.00 -42.00   0.50    0.20    --  -81.49 125.00   0.00   52
 34  ω   -102.00 -77.00   0.50    0.20    --  -81.49 125.00   0.00   50
 35  ω   -101.00 -43.00   0.50    0.20    --  -81.49 125.00 -60.00  116
 36  ω   -102.00 -77.00   0.50    0.20    --  -81.49 125.00 -90.00   50
 37  ω   -102.00 -76.00   0.50    0.20    --  -81.49 125.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0399536000
_diffrn_orient_matrix_UB_12      -0.0015498000
_diffrn_orient_matrix_UB_13      0.0837946000
_diffrn_orient_matrix_UB_21      -0.0819452000
_diffrn_orient_matrix_UB_22      -0.1231714000
_diffrn_orient_matrix_UB_23      -0.0442770000
_diffrn_orient_matrix_UB_31      0.1087549000
_diffrn_orient_matrix_UB_32      -0.0313132000
_diffrn_orient_matrix_UB_33      0.0648990000
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26596
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.295
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7478
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5762
_reflns_number_total             7478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           20221209-lqy-1_auto
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        2136.31(7)
_cod_database_code               1570875
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHOI
_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   0.578
_shelx_estimated_absorpt_t_min   0.458
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C53
 1.54 with sigma of 0.02
 C52-I1'
 2.13 with sigma of 0.02
 C52'-I1
 2.13 with sigma of 0.02
 C52'-C53'
 1.54 with sigma of 0.02
 C53'-C52'
 1.54 with sigma of 0.01
 I1'-C52 \\sim I1-C52'
 with sigma of 0.02
 I1'-C53 \\sim I1-C53'
 with sigma of 0.04
 C53-C52 \\sim C53'-C52'
 with sigma of 0.02
3. Others
 Sof(I1)=Sof(C52')=Sof(H52A)=Sof(H52B)=Sof(C53')=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 1-FVAR(1)
 Sof(I1')=Sof(C52)=Sof(H52C)=Sof(H52D)=Sof(C53)=Sof(H53D)=Sof(H53E)=Sof(H53F)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C52(H52C,H52D), C52'(H52A,H52B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C53(H53D,H53E,H53F), C53'(H53A,H53B,H53C)
;
_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 3.606
_oxdiff_exptl_absorpt_empirical_full_min 0.336
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
I1 I 0.2899(2) -0.0154(5) 0.2117(4) 0.1855(15) Uani 0.493(7) 1 d D . P A 2
I1' I 0.3165(3) 0.0472(4) 0.24216(14) 0.1446(11) Uani 0.507(7) 1 d D . P A 1
O1 O 0.23109(17) 0.49667(13) 0.25225(14) 0.0454(5) Uani 1 1 d . . . . .
C1 C 0.2303(2) 0.57948(19) 0.31328(19) 0.0387(5) Uani 1 1 d . . . . .
C2 C 0.3165(2) 0.68418(19) 0.3297(2) 0.0414(6) Uani 1 1 d . . . . .
C3 C 0.3200(2) 0.77216(19) 0.3899(2) 0.0424(6) Uani 1 1 d . . . . .
H3 H 0.377017 0.842394 0.401327 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2403(2) 0.75783(19) 0.43364(19) 0.0414(6) Uani 1 1 d . . . . .
C5 C 0.1572(2) 0.65231(19) 0.41485(19) 0.0400(5) Uani 1 1 d . . . . .
H5 H 0.103361 0.641456 0.443333 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1494(2) 0.56103(19) 0.35551(18) 0.0377(5) Uani 1 1 d . . . . .
C7 C 0.0661(2) 0.36161(19) 0.27197(18) 0.0378(5) Uani 1 1 d . . . . .
C8 C -0.0100(2) 0.25080(19) 0.24735(19) 0.0399(5) Uani 1 1 d . . . . .
H8 H -0.066168 0.230364 0.273377 0.048 Uiso 1 1 calc R U . . .
C9 C -0.0063(2) 0.16939(19) 0.18607(19) 0.0410(6) Uani 1 1 d . . . . .
C10 C 0.0797(2) 0.2024(2) 0.1486(2) 0.0419(6) Uani 1 1 d . . . . .
H10 H 0.084373 0.149708 0.107286 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1583(2) 0.3116(2) 0.1713(2) 0.0401(6) Uani 1 1 d . . . . .
C12 C 0.1505(2) 0.39068(19) 0.23345(19) 0.0378(5) Uani 1 1 d . . . . .
C13 C 0.4068(2) 0.70465(19) 0.2871(2) 0.0419(6) Uani 1 1 d . . . . .
C14 C 0.5326(2) 0.73352(19) 0.3516(2) 0.0439(6) Uani 1 1 d . . . . .
C15 C 0.5782(3) 0.7341(2) 0.4558(2) 0.0558(7) Uani 1 1 d . . . . .
H15 H 0.523071 0.713849 0.482799 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7006(3) 0.7635(3) 0.5157(3) 0.0686(9) Uani 1 1 d . . . . .
H16 H 0.727800 0.762721 0.583003 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7873(3) 0.7955(3) 0.4772(3) 0.0701(9) Uani 1 1 d . . . . .
H17 H 0.870840 0.816395 0.519380 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7488(3) 0.7956(3) 0.3794(3) 0.0658(9) Uani 1 1 d . . . . .
H18 H 0.806565 0.816369 0.354977 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6213(3) 0.7646(2) 0.3129(2) 0.0503(7) Uani 1 1 d . . . . .
C20 C 0.5810(3) 0.7660(2) 0.2126(3) 0.0564(7) Uani 1 1 d . . . . .
H20 H 0.638971 0.789055 0.188544 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4569(3) 0.7341(2) 0.1470(2) 0.0525(7) Uani 1 1 d . . . . .
C22 C 0.4172(4) 0.7362(3) 0.0440(3) 0.0702(9) Uani 1 1 d . . . . .
H22 H 0.475207 0.759195 0.020039 0.084 Uiso 1 1 calc R U . . .
C23 C 0.2963(4) 0.7052(4) -0.0190(3) 0.0801(11) Uani 1 1 d . . . . .
H23 H 0.271763 0.706195 -0.086045 0.096 Uiso 1 1 calc R U . . .
C24 C 0.2064(4) 0.6712(4) 0.0163(3) 0.0794(11) Uani 1 1 d . . . . .
H24 H 0.123402 0.649823 -0.027768 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2409(3) 0.6695(3) 0.1143(2) 0.0616(8) Uani 1 1 d . . . . .
H25 H 0.180674 0.646774 0.136131 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3669(3) 0.7018(2) 0.1840(2) 0.0473(6) Uani 1 1 d . . . . .
C27 C 0.2490(2) 0.34307(19) 0.1296(2) 0.0413(6) Uani 1 1 d . . . . .
C28 C 0.3760(3) 0.3746(2) 0.1934(2) 0.0481(6) Uani 1 1 d . . . . .
C29 C 0.4243(3) 0.3827(3) 0.2978(3) 0.0627(8) Uani 1 1 d . . . . .
H29 H 0.370865 0.369171 0.326691 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5468(4) 0.4098(4) 0.3568(3) 0.0842(12) Uani 1 1 d . . . . .
H30 H 0.575709 0.415574 0.425109 0.101 Uiso 1 1 calc R U . . .
C31 C 0.6299(4) 0.4291(4) 0.3153(4) 0.0879(12) Uani 1 1 d . . . . .
H31 H 0.712821 0.444425 0.355859 0.105 Uiso 1 1 calc R U . . .
C32 C 0.5889(3) 0.4253(3) 0.2151(4) 0.0775(11) Uani 1 1 d . . . . .
H32 H 0.644836 0.440828 0.188570 0.093 Uiso 1 1 calc R U . . .
C33 C 0.4624(3) 0.3979(2) 0.1519(3) 0.0542(7) Uani 1 1 d . . . . .
C34 C 0.4181(3) 0.3914(3) 0.0498(3) 0.0609(8) Uani 1 1 d . . . . .
H34 H 0.473953 0.407390 0.023270 0.073 Uiso 1 1 calc R U . . .
C35 C 0.2942(3) 0.3621(2) -0.0139(2) 0.0529(7) Uani 1 1 d . . . . .
C36 C 0.2496(4) 0.3541(3) -0.1187(3) 0.0669(9) Uani 1 1 d . . . . .
H36 H 0.305347 0.369810 -0.145350 0.080 Uiso 1 1 calc R U . . .
C37 C 0.1290(4) 0.3245(3) -0.1798(3) 0.0726(10) Uani 1 1 d . . . . .
H37 H 0.102296 0.319399 -0.247869 0.087 Uiso 1 1 calc R U . . .
C38 C 0.0423(4) 0.3009(3) -0.1407(3) 0.0682(9) Uani 1 1 d . . . . .
H38 H -0.040963 0.280664 -0.183382 0.082 Uiso 1 1 calc R U . . .
C39 C 0.0799(3) 0.3076(3) -0.0411(2) 0.0574(7) Uani 1 1 d . . . . .
H39 H 0.021642 0.292523 -0.016931 0.069 Uiso 1 1 calc R U . . .
C40 C 0.2061(3) 0.33707(19) 0.0265(2) 0.0444(6) Uani 1 1 d . . . . .
C41 C 0.0570(2) 0.44646(19) 0.34027(19) 0.0379(5) Uani 1 1 d . . . . .
C42 C -0.0739(2) 0.4472(2) 0.2936(2) 0.0492(7) Uani 1 1 d . . . . .
H42A H -0.079061 0.501530 0.336156 0.074 Uiso 1 1 calc R U . . .
H42B H -0.131897 0.375781 0.286078 0.074 Uiso 1 1 calc R U . . .
H42C H -0.092597 0.464845 0.229460 0.074 Uiso 1 1 calc R U . . .
C43 C 0.0857(3) 0.4156(2) 0.4420(2) 0.0507(7) Uani 1 1 d . . . . .
H43A H 0.167619 0.415498 0.471370 0.076 Uiso 1 1 calc R U . . .
H43B H 0.027747 0.343590 0.432993 0.076 Uiso 1 1 calc R U . . .
H43C H 0.079563 0.468582 0.485081 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2437(3) 0.8543(2) 0.5011(2) 0.0484(6) Uani 1 1 d . . . . .
C45 C 0.3504(5) 0.9610(3) 0.5228(4) 0.0881(14) Uani 1 1 d . . . . .
H45A H 0.341146 0.983801 0.461719 0.132 Uiso 1 1 calc R U . . .
H45B H 0.426491 0.949399 0.552787 0.132 Uiso 1 1 calc R U . . .
H45C H 0.351060 1.017193 0.567677 0.132 Uiso 1 1 calc R U . . .
C46 C 0.1206(5) 0.8681(4) 0.4536(4) 0.0985(17) Uani 1 1 d . . . . .
H46A H 0.118160 0.921471 0.498969 0.148 Uiso 1 1 calc R U . . .
H46B H 0.055139 0.798603 0.438688 0.148 Uiso 1 1 calc R U . . .
H46C H 0.110643 0.892785 0.393192 0.148 Uiso 1 1 calc R U . . .
C47 C 0.2617(5) 0.8258(3) 0.6017(3) 0.0827(12) Uani 1 1 d . . . . .
H47A H 0.336960 0.812819 0.631629 0.124 Uiso 1 1 calc R U . . .
H47B H 0.193738 0.760572 0.591991 0.124 Uiso 1 1 calc R U . . .
H47C H 0.265709 0.885973 0.644732 0.124 Uiso 1 1 calc R U . . .
C48 C -0.0921(3) 0.04824(19) 0.1637(2) 0.0481(6) Uani 1 1 d . . . . .
C49 C -0.2247(3) 0.0411(3) 0.1324(4) 0.0797(11) Uani 1 1 d . . . . .
H49A H -0.279296 -0.034905 0.110881 0.119 Uiso 1 1 calc R U . . .
H49B H -0.248208 0.077736 0.078694 0.119 Uiso 1 1 calc R U . . .
H49C H -0.229392 0.076100 0.188080 0.119 Uiso 1 1 calc R U . . .
C50 C -0.0488(5) 0.0042(3) 0.2566(3) 0.0961(15) Uani 1 1 d . . . . .
H50A H -0.052900 0.046310 0.309037 0.144 Uiso 1 1 calc R U . . .
H50B H 0.034646 0.010192 0.276789 0.144 Uiso 1 1 calc R U . . .
H50C H -0.100660 -0.071754 0.243024 0.144 Uiso 1 1 calc R U . . .
C51 C -0.0933(4) -0.0239(3) 0.0796(3) 0.0793(11) Uani 1 1 d . . . . .
H51A H -0.148795 -0.098158 0.067361 0.119 Uiso 1 1 calc R U . . .
H51B H -0.011837 -0.022946 0.097985 0.119 Uiso 1 1 calc R U . . .
H51C H -0.119957 0.003853 0.020297 0.119 Uiso 1 1 calc R U . . .
C52 C 0.4235(10) -0.0019(8) 0.1694(7) 0.156(9) Uani 0.507(7) 1 d D . P A 1
H52C H 0.487413 -0.022871 0.216058 0.187 Uiso 0.507(7) 1 calc R U P A 1
H52D H 0.369417 -0.062508 0.111559 0.187 Uiso 0.507(7) 1 calc R U P A 1
C52' C 0.4122(11) 0.1119(9) 0.1687(10) 0.26(2) Uani 0.493(7) 1 d D . P A 2
H52A H 0.362771 0.139212 0.115428 0.310 Uiso 0.493(7) 1 calc R U P A 2
H52B H 0.468166 0.173580 0.225335 0.310 Uiso 0.493(7) 1 calc R U P A 2
C53 C 0.4795(14) 0.1046(12) 0.1391(12) 0.086(5) Uani 0.507(7) 1 d D . P A 1
H53D H 0.497640 0.086098 0.085663 0.129 Uiso 0.507(7) 1 calc R U P A 1
H53E H 0.553892 0.153187 0.195324 0.129 Uiso 0.507(7) 1 calc R U P A 1
H53F H 0.421585 0.140560 0.117660 0.129 Uiso 0.507(7) 1 calc R U P A 1
C53' C 0.4858(15) 0.0613(13) 0.1339(13) 0.074(5) Uani 0.493(7) 1 d D . P A 2
H53A H 0.430459 0.005233 0.073857 0.112 Uiso 0.493(7) 1 calc R U P A 2
H53B H 0.529390 0.029181 0.184785 0.112 Uiso 0.493(7) 1 calc R U P A 2
H53C H 0.543531 0.117712 0.121159 0.112 Uiso 0.493(7) 1 calc R U P A 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'
I I -0.3257 6.8362 '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
C12 O1 C1 119.05(19) . . ?
O1 C1 C2 115.2(2) . . ?
O1 C1 C6 122.9(2) . . ?
C6 C1 C2 121.9(2) . . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 C13 122.5(2) . . ?
C3 C2 C13 119.2(2) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C44 122.5(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C44 120.3(2) . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(2) . . ?
C6 C5 H5 118.2 . . ?
C1 C6 C5 117.1(2) . . ?
C1 C6 C41 122.4(2) . . ?
C5 C6 C41 120.5(2) . . ?
C8 C7 C41 120.4(2) . . ?
C12 C7 C8 117.6(2) . . ?
C12 C7 C41 121.9(2) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 C7 123.4(2) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 C10 117.0(2) . . ?
C8 C9 C48 120.3(2) . . ?
C10 C9 C48 122.7(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 118.8(2) . . ?
C10 C11 C27 120.1(2) . . ?
C12 C11 C27 121.2(2) . . ?
O1 C12 C7 123.5(2) . . ?
O1 C12 C11 115.3(2) . . ?
C7 C12 C11 121.2(2) . . ?
C14 C13 C2 119.3(2) . . ?
C14 C13 C26 120.3(2) . . ?
C26 C13 C2 120.3(2) . . ?
C13 C14 C15 123.0(3) . . ?
C13 C14 C19 119.5(3) . . ?
C15 C14 C19 117.4(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 119.0(3) . . ?
C20 C19 C14 119.3(3) . . ?
C20 C19 C18 121.8(3) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 C26 119.4(3) . . ?
C22 C21 C26 119.2(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C13 C26 C21 119.3(3) . . ?
C13 C26 C25 123.2(3) . . ?
C25 C26 C21 117.6(3) . . ?
C28 C27 C11 119.7(2) . . ?
C40 C27 C11 119.4(2) . . ?
C40 C27 C28 120.8(2) . . ?
C27 C28 C29 123.2(3) . . ?
C27 C28 C33 119.5(3) . . ?
C29 C28 C33 117.3(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 119.6(3) . . ?
C34 C33 C28 118.7(3) . . ?
C34 C33 C32 121.7(3) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 C33 122.7(3) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C36 122.3(3) . . ?
C34 C35 C40 119.2(3) . . ?
C36 C35 C40 118.5(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C27 C40 C35 119.0(3) . . ?
C27 C40 C39 123.4(3) . . ?
C39 C40 C35 117.6(3) . . ?
C6 C41 C7 110.24(19) . . ?
C6 C41 C42 109.41(19) . . ?
C6 C41 C43 109.0(2) . . ?
C7 C41 C42 109.6(2) . . ?
C7 C41 C43 109.19(19) . . ?
C42 C41 C43 109.4(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C4 112.7(2) . . ?
C45 C44 C46 111.7(3) . . ?
C45 C44 C47 106.5(3) . . ?
C46 C44 C4 109.0(2) . . ?
C46 C44 C47 107.9(4) . . ?
C47 C44 C4 108.9(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C9 109.8(2) . . ?
C50 C48 C9 108.8(2) . . ?
C50 C48 C49 109.6(4) . . ?
C50 C48 C51 108.8(3) . . ?
C51 C48 C9 112.2(2) . . ?
C51 C48 C49 107.6(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
I1' C52 H52C 111.2 . . ?
I1' C52 H52D 111.2 . . ?
H52C C52 H52D 109.1 . . ?
C53 C52 I1' 102.9(7) . . ?
C53 C52 H52C 111.2 . . ?
C53 C52 H52D 111.2 . . ?
I1 C52' H52A 109.7 . . ?
I1 C52' H52B 109.7 . . ?
H52A C52' H52B 108.2 . . ?
C53' C52' I1 109.6(8) . . ?
C53' C52' H52A 109.7 . . ?
C53' C52' H52B 109.7 . . ?
C52 C53 H53D 109.5 . . ?
C52 C53 H53E 109.5 . . ?
C52 C53 H53F 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C52' C53' H53A 109.5 . . ?
C52' C53' H53B 109.5 . . ?
C52' C53' H53C 109.5 . . ?
H53A C53' H53B 109.5 . . ?
H53A C53' H53C 109.5 . . ?
H53B C53' H53C 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
I1 C52' 2.233(12) . ?
I1' C52 2.271(11) . ?
O1 C1 1.378(3) . ?
O1 C12 1.373(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.390(4) . ?
C2 C3 1.394(3) . ?
C2 C13 1.500(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(4) . ?
C4 C5 1.380(3) . ?
C4 C44 1.544(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 C41 1.524(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.389(4) . ?
C7 C41 1.526(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 C10 1.398(4) . ?
C9 C48 1.541(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C11 C12 1.402(3) . ?
C11 C27 1.496(4) . ?
C13 C14 1.407(4) . ?
C13 C26 1.417(4) . ?
C14 C15 1.434(4) . ?
C14 C19 1.440(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.416(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.351(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.427(5) . ?
C19 C20 1.387(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C21 C22 1.429(5) . ?
C21 C26 1.437(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.351(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.418(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.423(4) . ?
C27 C28 1.413(4) . ?
C27 C40 1.408(4) . ?
C28 C29 1.418(5) . ?
C28 C33 1.443(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.361(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.406(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.414(5) . ?
C33 C34 1.392(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(5) . ?
C35 C36 1.427(5) . ?
C35 C40 1.449(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.343(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.419(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.362(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.421(5) . ?
C41 C42 1.537(3) . ?
C41 C43 1.538(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.518(5) . ?
C44 C46 1.521(5) . ?
C44 C47 1.528(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.536(5) . ?
C48 C50 1.509(5) . ?
C48 C51 1.519(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 C53 1.547(13) . ?
C52' H52A 0.9700 . ?
C52' H52B 0.9700 . ?
C52' C53' 1.532(8) . ?
C53 H53D 0.9600 . ?
C53 H53E 0.9600 . ?
C53 H53F 0.9600 . ?
C53' H53A 0.9600 . ?
C53' H53B 0.9600 . ?
C53' H53C 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
O1 C1 C2 C3 179.4(2) . . . . ?
O1 C1 C2 C13 -2.2(4) . . . . ?
O1 C1 C6 C5 -179.2(2) . . . . ?
O1 C1 C6 C41 1.9(4) . . . . ?
C1 O1 C12 C7 0.7(3) . . . . ?
C1 O1 C12 C11 -179.5(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C13 C14 -110.4(3) . . . . ?
C1 C2 C13 C26 73.5(3) . . . . ?
C1 C6 C41 C7 -1.7(3) . . . . ?
C1 C6 C41 C42 -122.3(3) . . . . ?
C1 C6 C41 C43 118.2(3) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C1 C6 C41 -178.4(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C44 179.6(2) . . . . ?
C2 C13 C14 C15 6.3(3) . . . . ?
C2 C13 C14 C19 -173.5(2) . . . . ?
C2 C13 C26 C21 172.8(2) . . . . ?
C2 C13 C26 C25 -6.4(4) . . . . ?
C3 C2 C13 C14 68.0(3) . . . . ?
C3 C2 C13 C26 -108.0(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C44 C45 -6.2(4) . . . . ?
C3 C4 C44 C46 118.3(4) . . . . ?
C3 C4 C44 C47 -124.1(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C41 178.5(2) . . . . ?
C5 C4 C44 C45 173.3(3) . . . . ?
C5 C4 C44 C46 -62.2(4) . . . . ?
C5 C4 C44 C47 55.4(4) . . . . ?
C5 C6 C41 C7 179.5(2) . . . . ?
C5 C6 C41 C42 58.9(3) . . . . ?
C5 C6 C41 C43 -60.7(3) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C1 C2 C13 178.1(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C7 C8 C9 C48 179.0(2) . . . . ?
C8 C7 C12 O1 -179.7(2) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C8 C7 C41 C6 -179.9(2) . . . . ?
C8 C7 C41 C42 -59.4(3) . . . . ?
C8 C7 C41 C43 60.4(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C8 C9 C48 C49 48.7(4) . . . . ?
C8 C9 C48 C50 -71.2(4) . . . . ?
C8 C9 C48 C51 168.3(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C27 179.9(2) . . . . ?
C10 C9 C48 C49 -132.8(3) . . . . ?
C10 C9 C48 C50 107.2(4) . . . . ?
C10 C9 C48 C51 -13.3(4) . . . . ?
C10 C11 C12 O1 -179.9(2) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C10 C11 C27 C28 -109.3(3) . . . . ?
C10 C11 C27 C40 68.4(3) . . . . ?
C11 C27 C28 C29 -2.8(4) . . . . ?
C11 C27 C28 C33 176.0(2) . . . . ?
C11 C27 C40 C35 -176.8(2) . . . . ?
C11 C27 C40 C39 3.3(3) . . . . ?
C12 O1 C1 C2 179.0(2) . . . . ?
C12 O1 C1 C6 -1.3(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C12 C7 C41 C6 1.0(3) . . . . ?
C12 C7 C41 C42 121.5(3) . . . . ?
C12 C7 C41 C43 -118.7(3) . . . . ?
C12 C11 C27 C28 70.8(3) . . . . ?
C12 C11 C27 C40 -111.5(3) . . . . ?
C13 C2 C3 C4 -178.4(2) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C13 C14 C19 C18 178.9(2) . . . . ?
C13 C14 C19 C20 0.3(4) . . . . ?
C14 C13 C26 C21 -3.1(3) . . . . ?
C14 C13 C26 C25 177.7(2) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C14 C19 C20 C21 -2.6(4) . . . . ?
C15 C14 C19 C18 -0.9(4) . . . . ?
C15 C14 C19 C20 -179.5(2) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C17 C18 C19 C20 179.1(3) . . . . ?
C18 C19 C20 C21 178.9(3) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C19 C20 C21 C22 179.9(3) . . . . ?
C19 C20 C21 C26 2.0(4) . . . . ?
C20 C21 C22 C23 -179.9(3) . . . . ?
C20 C21 C26 C13 0.9(4) . . . . ?
C20 C21 C26 C25 -179.9(3) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C21 C26 C13 -177.1(2) . . . . ?
C22 C21 C26 C25 2.2(4) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C13 177.9(3) . . . . ?
C24 C25 C26 C21 -1.3(5) . . . . ?
C26 C13 C14 C15 -177.7(2) . . . . ?
C26 C13 C14 C19 2.5(3) . . . . ?
C26 C21 C22 C23 -1.9(5) . . . . ?
C27 C11 C12 O1 0.0(4) . . . . ?
C27 C11 C12 C7 179.8(2) . . . . ?
C27 C28 C29 C30 177.8(3) . . . . ?
C27 C28 C33 C32 -177.6(3) . . . . ?
C27 C28 C33 C34 1.6(4) . . . . ?
C28 C27 C40 C35 0.9(3) . . . . ?
C28 C27 C40 C39 -179.0(2) . . . . ?
C28 C29 C30 C31 -1.0(7) . . . . ?
C28 C33 C34 C35 -0.8(4) . . . . ?
C29 C28 C33 C32 1.3(4) . . . . ?
C29 C28 C33 C34 -179.6(3) . . . . ?
C29 C30 C31 C32 2.7(8) . . . . ?
C30 C31 C32 C33 -2.4(7) . . . . ?
C31 C32 C33 C28 0.4(5) . . . . ?
C31 C32 C33 C34 -178.7(4) . . . . ?
C32 C33 C34 C35 178.4(3) . . . . ?
C33 C28 C29 C30 -1.0(5) . . . . ?
C33 C34 C35 C36 -179.0(3) . . . . ?
C33 C34 C35 C40 0.0(4) . . . . ?
C34 C35 C36 C37 179.3(3) . . . . ?
C34 C35 C40 C27 -0.1(4) . . . . ?
C34 C35 C40 C39 179.9(2) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C36 C35 C40 C27 179.0(2) . . . . ?
C36 C35 C40 C39 -1.0(4) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C27 -178.8(2) . . . . ?
C38 C39 C40 C35 1.3(4) . . . . ?
C40 C27 C28 C29 179.6(2) . . . . ?
C40 C27 C28 C33 -1.7(4) . . . . ?
C40 C35 C36 C37 0.2(4) . . . . ?
C41 C7 C8 C9 -179.8(2) . . . . ?
C41 C7 C12 O1 -0.7(4) . . . . ?
C41 C7 C12 C11 179.6(2) . . . . ?
C44 C4 C5 C6 -179.4(2) . . . . ?
C48 C9 C10 C11 -178.5(2) . . . . ?
