#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518950.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_1518950
loop_
_publ_author_name
'He, Bo'
'Dai, Jing'
'Zherebetskyy, Danylo'
'Chen, Teresa L.'
'Zhang, Benjamin A.'
'Teat, Simon J.'
'Zhang, Qichun'
'Wang, Linwang'
'Liu, Yi'
_publ_section_title
;
 A divergent route to core- and peripherally functionalized diazacoronenes
 that act as colorimetric and fluorescence proton sensors
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3180
_journal_paper_doi               10.1039/C5SC00304K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C42 H42 N2 S4'
_chemical_formula_weight         703.01
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-10-31 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   43.2109(16)
_cell_length_b                   43.2109(16)
_cell_length_c                   5.0578(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.72
_cell_volume                     8178.6(5)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/3 beta'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            46645
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.641
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/3 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0583P)²+32.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4614
_reflns_number_total             5560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc00304k2.cif
_cod_data_source_block           seh_tac_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 1518949--1518951.cif.
;
_cod_original_cell_volume        8178.6(7)
_cod_database_code               1518950
#BEGIN Tags that were not found in dictionaries:
_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_min   0.898
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61563(2) 0.61379(2) 1.45286(10) 0.02436(13) Uani 1 1 d . . . . .
N1 N 0.44888(5) 0.51080(5) 0.4518(3) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.43029(5) 0.47606(6) 0.4878(4) 0.0209(4) Uani 1 1 d . . . . .
S2 S 0.39182(2) 0.45209(2) 0.29103(11) 0.02644(14) Uani 1 1 d . . . . .
C2 C 0.43917(5) 0.45694(5) 0.6783(4) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.46927(5) 0.47782(5) 0.8390(4) 0.0183(4) Uani 1 1 d . . . . .
C4 C 0.48910(5) 0.51554(5) 0.8037(4) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.51952(5) 0.53784(5) 0.9617(4) 0.0187(4) Uani 1 1 d . . . . .
C6 C 0.53848(5) 0.57507(5) 0.9196(4) 0.0207(4) Uani 1 1 d . . . . .
C7 C 0.52671(6) 0.58960(6) 0.7168(4) 0.0235(4) Uani 1 1 d . . . . .
H7A H 0.5393 0.6147 0.6864 0.028 Uiso 1 1 calc R U . . .
C8 C 0.49763(6) 0.56821(6) 0.5651(4) 0.0231(4) Uani 1 1 d . . . . .
H8A H 0.4904 0.5785 0.4302 0.028 Uiso 1 1 calc R U . . .
C9 C 0.47814(5) 0.53086(5) 0.6062(4) 0.0203(4) Uani 1 1 d . . . . .
C10 C 0.61599(6) 0.64718(6) 1.2652(4) 0.0269(4) Uani 1 1 d . . . . .
H10A H 0.6326 0.6719 1.2902 0.032 Uiso 1 1 calc R U . . .
C11 C 0.59025(6) 0.63462(6) 1.0789(4) 0.0248(4) Uani 1 1 d . . . . .
H11A H 0.5869 0.6495 0.9575 0.030 Uiso 1 1 calc R U . . .
C12 C 0.56849(6) 0.59649(5) 1.0835(4) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.57932(5) 0.58090(5) 1.2795(4) 0.0209(4) Uani 1 1 d . . . . .
C14 C 0.39297(7) 0.48677(7) 0.0847(5) 0.0310(5) Uani 1 1 d D U . . .
H14C H 0.4179 0.5069 0.0814 0.037 Uiso 0.2 1 calc R U P A 2
H14D H 0.3869 0.4773 -0.0977 0.037 Uiso 0.2 1 calc R U P A 2
H14A H 0.4177 0.5022 0.0212 0.037 Uiso 0.8 1 calc R U P B 1
H14B H 0.3777 0.4755 -0.0721 0.037 Uiso 0.8 1 calc R U P B 1
C15 C 0.38035(9) 0.51058(9) 0.2226(7) 0.0349(7) Uani 0.8 1 d D U P C 1
H15A H 0.3968 0.5228 0.3746 0.042 Uiso 0.8 1 calc R U P C 1
C16 C 0.38434(11) 0.53922(10) 0.0284(9) 0.0512(9) Uani 0.8 1 d D U P C 1
H16A H 0.3731 0.5276 -0.1412 0.061 Uiso 0.8 1 calc R U P C 1
H16B H 0.3712 0.5508 0.0981 0.061 Uiso 0.8 1 calc R U P C 1
C17 C 0.42105(14) 0.56648(14) -0.0216(12) 0.0698(13) Uani 0.8 1 d D U P C 1
H17A H 0.4340 0.5549 -0.0948 0.084 Uiso 0.8 1 calc R U P C 1
H17B H 0.4325 0.5777 0.1487 0.084 Uiso 0.8 1 calc R U P C 1
C18 C 0.4253(2) 0.59639(18) -0.2161(15) 0.105(2) Uani 0.8 1 d D U P C 1
H18A H 0.4510 0.6123 -0.2541 0.126 Uiso 0.8 1 calc R U P C 1
H18B H 0.4133 0.5853 -0.3847 0.126 Uiso 0.8 1 calc R U P C 1
C19 C 0.4108(3) 0.6173(3) -0.115(3) 0.192(5) Uani 0.8 1 d D U P C 1
H19A H 0.4143 0.6356 -0.2451 0.288 Uiso 0.8 1 calc R U P C 1
H19B H 0.3853 0.6018 -0.0809 0.288 Uiso 0.8 1 calc R U P C 1
H19C H 0.4230 0.6288 0.0497 0.288 Uiso 0.8 1 calc R U P C 1
C20 C 0.34219(9) 0.48899(10) 0.3329(7) 0.0376(7) Uani 0.8 1 d D U P C 1
H20A H 0.3417 0.4719 0.4660 0.045 Uiso 0.8 1 calc R U P C 1
H20B H 0.3364 0.5056 0.4253 0.045 Uiso 0.8 1 calc R U P C 1
C21 C 0.31339(10) 0.46830(11) 0.1297(8) 0.0441(8) Uani 0.8 1 d D U P C 1
H21A H 0.2901 0.4555 0.2179 0.066 Uiso 0.8 1 calc R U P C 1
H21B H 0.3130 0.4849 -0.0005 0.066 Uiso 0.8 1 calc R U P C 1
H21C H 0.3184 0.4512 0.0402 0.066 Uiso 0.8 1 calc R U P C 1
C15' C 0.3687(4) 0.5021(4) 0.157(4) 0.047(3) Uiso 0.2 1 d D U P C 2
H15' H 0.3680 0.5146 -0.0073 0.057 Uiso 0.2 1 calc R U P C 2
C16' C 0.3881(6) 0.5320(5) 0.354(4) 0.082(4) Uiso 0.2 1 d D U P C 2
H16C H 0.3786 0.5211 0.5290 0.099 Uiso 0.2 1 calc R U P C 2
H16D H 0.4132 0.5373 0.3501 0.099 Uiso 0.2 1 calc R U P C 2
C17' C 0.3904(9) 0.5671(6) 0.362(5) 0.113(7) Uiso 0.2 1 d D U P C 2
H17C H 0.4140 0.5855 0.4298 0.135 Uiso 0.2 1 calc R U P C 2
H17D H 0.3716 0.5663 0.4793 0.135 Uiso 0.2 1 calc R U P C 2
C18' C 0.3850(8) 0.5756(7) 0.079(5) 0.092(5) Uiso 0.2 1 d D U P C 2
H18C H 0.4044 0.5774 -0.0364 0.110 Uiso 0.2 1 calc R U P C 2
H18D H 0.3618 0.5566 0.0089 0.110 Uiso 0.2 1 calc R U P C 2
C19' C 0.386(2) 0.6095(12) 0.090(12) 0.250(17) Uiso 0.2 1 d D U P C 2
H19D H 0.3823 0.6163 -0.0878 0.375 Uiso 0.2 1 calc R U P C 2
H19E H 0.3664 0.6072 0.2058 0.375 Uiso 0.2 1 calc R U P C 2
H19F H 0.4087 0.6279 0.1607 0.375 Uiso 0.2 1 calc R U P C 2
C20' C 0.3301(4) 0.4745(4) 0.205(4) 0.047(3) Uiso 0.2 1 d D U P C 2
H20C H 0.3221 0.4578 0.0529 0.057 Uiso 0.2 1 calc R U P C 2
H20D H 0.3294 0.4605 0.3625 0.057 Uiso 0.2 1 calc R U P C 2
C21' C 0.3029(6) 0.4857(7) 0.246(5) 0.087(6) Uiso 0.2 1 d D U P C 2
H21D H 0.2794 0.4646 0.2744 0.130 Uiso 0.2 1 calc R U P C 2
H21E H 0.3095 0.5014 0.4014 0.130 Uiso 0.2 1 calc R U P C 2
H21F H 0.3021 0.4987 0.0899 0.130 Uiso 0.2 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1431 0.1480
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
C10 S1 C13 91.90(10) . .
C1 N1 C9 119.27(17) . .
N1 C1 C2 124.20(18) . .
N1 C1 S2 116.81(15) . .
C2 C1 S2 118.98(15) . .
C1 S2 C14 102.26(11) . .
C3 C2 C13 116.96(18) . 10_667
C3 C2 C1 116.32(18) . .
C13 C2 C1 126.72(18) 10_667 .
C2 C3 C4 119.61(18) . .
C2 C3 C5 121.77(18) . 10_667
C4 C3 C5 118.62(17) . 10_667
C9 C4 C3 118.50(18) . .
C9 C4 C5 119.64(18) . .
C3 C4 C5 121.86(17) . .
C6 C5 C4 120.06(18) . .
C6 C5 C3 120.42(18) . 10_667
C4 C5 C3 119.52(17) . 10_667
C5 C6 C7 118.71(19) . .
C5 C6 C12 118.37(18) . .
C7 C6 C12 122.92(19) . .
C8 C7 C6 121.20(19) . .
C8 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C7 C8 C9 120.79(19) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
N1 C9 C4 122.06(18) . .
N1 C9 C8 118.33(18) . .
C4 C9 C8 119.60(19) . .
C11 C10 S1 112.86(17) . .
C11 C10 H10A 123.6 . .
S1 C10 H10A 123.6 . .
C10 C11 C12 112.8(2) . .
C10 C11 H11A 123.6 . .
C12 C11 H11A 123.6 . .
C13 C12 C6 120.87(18) . .
C13 C12 C11 112.27(19) . .
C6 C12 C11 126.84(19) . .
C12 C13 C2 121.58(18) . 10_667
C12 C13 S1 110.19(15) . .
C2 C13 S1 128.20(16) 10_667 .
C15' C14 S2 118.5(7) . .
C15 C14 S2 114.7(2) . .
C15' C14 H14C 107.7 . .
S2 C14 H14C 107.7 . .
C15' C14 H14D 107.7 . .
S2 C14 H14D 107.7 . .
H14C C14 H14D 107.1 . .
C15 C14 H14A 108.6 . .
S2 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
S2 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C16 C15 C20 112.3(3) . .
C16 C15 C14 108.4(3) . .
C20 C15 C14 112.8(3) . .
C16 C15 H15A 107.7 . .
C20 C15 H15A 107.7 . .
C14 C15 H15A 107.7 . .
C17 C16 C15 114.0(4) . .
C17 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C16 C17 C18 114.3(5) . .
C16 C17 H17A 108.7 . .
C18 C17 H17A 108.7 . .
C16 C17 H17B 108.7 . .
C18 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C19 C18 C17 113.0(8) . .
C19 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
C19 C18 H18B 109.0 . .
C17 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C15 115.3(3) . .
C21 C20 H20A 108.4 . .
C15 C20 H20A 108.4 . .
C21 C20 H20B 108.4 . .
C15 C20 H20B 108.4 . .
H20A C20 H20B 107.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20' C15' C16' 119.6(15) . .
C20' C15' C14 114.7(11) . .
C16' C15' C14 108.5(13) . .
C20' C15' H15' 104.0 . .
C16' C15' H15' 104.0 . .
C14 C15' H15' 104.0 . .
C17' C16' C15' 128.5(18) . .
C17' C16' H16C 105.2 . .
C15' C16' H16C 105.2 . .
C17' C16' H16D 105.2 . .
C15' C16' H16D 105.2 . .
H16C C16' H16D 105.9 . .
C16' C17' C18' 106.3(18) . .
C16' C17' H17C 110.5 . .
C18' C17' H17C 110.5 . .
C16' C17' H17D 110.5 . .
C18' C17' H17D 110.5 . .
H17C C17' H17D 108.7 . .
C19' C18' C17' 106(2) . .
C19' C18' H18C 110.5 . .
C17' C18' H18C 110.5 . .
C19' C18' H18D 110.5 . .
C17' C18' H18D 110.5 . .
H18C C18' H18D 108.7 . .
C18' C19' H19D 109.5 . .
C18' C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C18' C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C21' C20' C15' 120.1(15) . .
C21' C20' H20C 107.3 . .
C15' C20' H20C 107.3 . .
C21' C20' H20D 107.3 . .
C15' C20' H20D 107.3 . .
H20C C20' H20D 106.9 . .
C20' C21' H21D 109.5 . .
C20' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C20' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C10 1.721(2) .
S1 C13 1.738(2) .
N1 C1 1.314(3) .
N1 C9 1.366(3) .
C1 C2 1.440(3) .
C1 S2 1.762(2) .
S2 C14 1.806(2) .
C2 C3 1.412(3) .
C2 C13 1.432(3) 10_667
C3 C4 1.423(3) .
C3 C5 1.427(3) 10_667
C4 C9 1.405(3) .
C4 C5 1.424(3) .
C5 C6 1.409(3) .
C5 C3 1.427(3) 10_667
C6 C7 1.423(3) .
C6 C12 1.423(3) .
C7 C8 1.364(3) .
C7 H7A 0.9500 .
C8 C9 1.414(3) .
C8 H8A 0.9500 .
C10 C11 1.347(3) .
C10 H10A 0.9500 .
C11 C12 1.432(3) .
C11 H11A 0.9500 .
C12 C13 1.404(3) .
C13 C2 1.432(3) 10_667
C14 C15' 1.540(13) .
C14 C15 1.550(4) .
C14 H14C 0.9900 .
C14 H14D 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.520(5) .
C15 C20 1.537(5) .
C15 H15A 1.0000 .
C16 C17 1.449(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.560(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.425(12) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.514(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C15' C20' 1.508(15) .
C15' C16' 1.509(16) .
C15' H15' 1.0000 .
C16' C17' 1.471(18) .
C16' H16C 0.9900 .
C16' H16D 0.9900 .
C17' C18' 1.525(19) .
C17' H17C 0.9900 .
C17' H17D 0.9900 .
C18' C19' 1.45(2) .
C18' H18C 0.9900 .
C18' H18D 0.9900 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20' C21' 1.495(16) .
C20' H20C 0.9900 .
C20' H20D 0.9900 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
