#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:53:33 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568214.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_1568214
loop_
_publ_author_name
'Chen, Jin-Fa'
'Gao, Qing-Xiu'
'Liu, Lijie'
'Chen, Pangkuan'
'Wei, Tai-Bao'
_publ_section_title
;
 A pillar[5]arene-based planar chiral charge-transfer dye with enhanced
 circularly polarized luminescence and multiple responsive chiroptical
 changes.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              987
_journal_page_last               993
_journal_paper_doi               10.1039/d2sc06000k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C91 H96 B2 O8, 2(C3 H6 O)'
_chemical_formula_sum            'C97 H106 B2 N0 O10'
_chemical_formula_weight         1453.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.848(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9414(11)
_cell_length_b                   20.9320(17)
_cell_length_c                   28.7875(18)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.453
_cell_measurement_theta_min      2.345
_cell_volume                     8357.1(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.345
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1320 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.9018. The λ/2 correction factor is Not present.'
_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    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         14710
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0657
_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)+(0.1120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7944
_reflns_number_total             14710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06000k2.cif
_cod_data_source_block           mo_211202_cjf_p5bb_0m
_cod_depositor_comments          'Adding full bibliography for 1568214.cif.'
_cod_database_code               1568214
_shelx_shelxl_version_number     2016/6
_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   0.993
_shelx_estimated_absorpt_t_min   0.979
_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
 O3A-C71A
 1.43 with sigma of 0.01
 O3-C71
 1.43 with sigma of 0.01
 O3A-C67
 1.4 with sigma of 0.01
 C93-C92 \\sim C93A-C92
 with sigma of 0.02
 O3A-C67 \\sim O3-C67
 with sigma of 0.02
 O3A-C71A \\sim O3-C71
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C71) \\sim Ueq, Uanis(C71A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C93
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C93A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3A, C71A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, C71
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(1)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(1)
 Sof(O3A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(2)
 Sof(O3)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(2)
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=1-FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C64(H64A,H64B), C73(H73A,H73B), C82(H82A,H82B), C91(H91A,H91B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C20(H20), C21(H21), C23(H23), C24(H24),
 C26(H26), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36), C39(H39), C41(H41),
  C48(H48), C50(H50), C57(H57), C60(H60), C66(H66), C69(H69), C75(H75),
 C78(H78), C84(H84), C87(H87)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C89(H89A,H89B,
 H89C), C90(H90A,H90B,H90C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C97(H97A,
 H97B,H97C), C93A(H93D,H93E,H93F), C71A(H71D,H71E,H71F), C96(H96A,H96B,H96C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O1 O 0.41564(16) 0.79309(11) 0.14186(7) 0.0656(6) Uani 1 1 d . . . . .
O2 O 0.09521(14) 0.77273(10) 0.23853(6) 0.0523(5) Uani 1 1 d . . . . .
O3 O 0.7310(8) 0.8818(14) 0.2336(5) 0.084(5) Uani 0.50(4) 1 d D U P A 1
O4 O 0.36741(17) 0.90366(13) 0.29168(8) 0.0742(7) Uani 1 1 d . . . . .
O5 O 0.85209(17) 0.65442(12) 0.32412(9) 0.0808(7) Uani 1 1 d . . . . .
O6 O 0.61523(16) 0.82758(10) 0.40086(7) 0.0629(6) Uani 1 1 d . . . . .
O7 O 0.50679(14) 0.48811(10) 0.27482(6) 0.0540(5) Uani 1 1 d . . . . .
O8 O 0.58010(14) 0.60828(10) 0.44573(6) 0.0508(5) Uani 1 1 d . . . . .
C1 C 0.18258(19) 0.43732(14) -0.00677(8) 0.0376(7) Uani 1 1 d . . . . .
C2 C 0.1084(2) 0.45051(14) -0.04268(9) 0.0422(7) Uani 1 1 d . . . . .
C3 C 0.0431(2) 0.40327(15) -0.05834(9) 0.0461(8) Uani 1 1 d . . . . .
H3 H -0.006880 0.413670 -0.082081 0.055 Uiso 1 1 calc R . . . .
C4 C 0.0477(2) 0.34197(15) -0.04091(9) 0.0432(7) Uani 1 1 d . . . . .
C5 C 0.1212(2) 0.32833(15) -0.00625(9) 0.0444(7) Uani 1 1 d . . . . .
H5 H 0.126931 0.286103 0.005815 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1870(2) 0.37446(14) 0.01150(9) 0.0425(7) Uani 1 1 d . . . . .
C7 C 0.0954(2) 0.51682(16) -0.06290(11) 0.0635(9) Uani 1 1 d . . . . .
H7A H 0.157883 0.533354 -0.070217 0.095 Uiso 1 1 calc GR . . . .
H7B H 0.069072 0.544965 -0.040126 0.095 Uiso 1 1 calc GR . . . .
H7C H 0.050802 0.515223 -0.091477 0.095 Uiso 1 1 calc GR . . . .
C8 C -0.0249(2) 0.29225(16) -0.05921(10) 0.0571(9) Uani 1 1 d . . . . .
H8A H -0.021133 0.286041 -0.092715 0.086 Uiso 1 1 calc GR . . . .
H8B H -0.089914 0.306593 -0.054049 0.086 Uiso 1 1 calc GR . . . .
H8C H -0.010910 0.251807 -0.042748 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.2649(2) 0.35482(16) 0.04972(10) 0.0565(9) Uani 1 1 d . . . . .
H9A H 0.328333 0.358736 0.038101 0.085 Uiso 1 1 calc GR . . . .
H9B H 0.254471 0.310420 0.058746 0.085 Uiso 1 1 calc GR . . . .
H9C H 0.262141 0.382676 0.076912 0.085 Uiso 1 1 calc GR . . . .
C10 C 0.32152(19) 0.52679(14) -0.02032(9) 0.0407(7) Uani 1 1 d . . . . .
C11 C 0.3821(2) 0.49329(15) -0.04832(9) 0.0469(8) Uani 1 1 d . . . . .
C12 C 0.4323(2) 0.52574(17) -0.08011(9) 0.0513(8) Uani 1 1 d . . . . .
H12 H 0.471045 0.501891 -0.099159 0.062 Uiso 1 1 calc R . . . .
C13 C 0.4283(2) 0.59091(16) -0.08524(9) 0.0478(8) Uani 1 1 d . . . . .
C14 C 0.3702(2) 0.62379(16) -0.05745(9) 0.0504(8) Uani 1 1 d . . . . .
H14 H 0.366012 0.668922 -0.060498 0.061 Uiso 1 1 calc R . . . .
C15 C 0.3175(2) 0.59408(15) -0.02526(9) 0.0446(7) Uani 1 1 d . . . . .
C16 C 0.3982(2) 0.42202(16) -0.04241(11) 0.0623(9) Uani 1 1 d . . . . .
H16A H 0.335803 0.400189 -0.043838 0.093 Uiso 1 1 calc GR . . . .
H16B H 0.434792 0.413671 -0.012120 0.093 Uiso 1 1 calc GR . . . .
H16C H 0.434486 0.406129 -0.067455 0.093 Uiso 1 1 calc GR . . . .
C17 C 0.4841(2) 0.62388(17) -0.12024(10) 0.0623(9) Uani 1 1 d . . . . .
H17A H 0.527968 0.593302 -0.132836 0.093 Uiso 1 1 calc GR . . . .
H17B H 0.521471 0.659090 -0.105008 0.093 Uiso 1 1 calc GR . . . .
H17C H 0.439246 0.640765 -0.145722 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.2551(2) 0.63586(15) 0.00227(10) 0.0572(9) Uani 1 1 d . . . . .
H18A H 0.245108 0.677272 -0.013354 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.287167 0.642334 0.033826 0.086 Uiso 1 1 calc GR . . . .
H18C H 0.192673 0.615042 0.004180 0.086 Uiso 1 1 calc GR . . . .
C19 C 0.25522(19) 0.51104(14) 0.06493(8) 0.0393(7) Uani 1 1 d . . . . .
C20 C 0.1752(2) 0.50027(14) 0.08902(9) 0.0434(7) Uani 1 1 d . . . . .
H20 H 0.120914 0.478800 0.073628 0.052 Uiso 1 1 calc R . . . .
C21 C 0.1723(2) 0.51992(14) 0.13475(8) 0.0429(7) Uani 1 1 d . . . . .
H21 H 0.115239 0.513537 0.149584 0.052 Uiso 1 1 calc R . . . .
C22 C 0.25096(19) 0.54859(13) 0.15908(8) 0.0360(6) Uani 1 1 d . . . . .
C23 C 0.3329(2) 0.55805(15) 0.13654(9) 0.0450(7) Uani 1 1 d . . . . .
H23 H 0.388922 0.576146 0.153025 0.054 Uiso 1 1 calc R . . . .
C24 C 0.3336(2) 0.54116(15) 0.08988(9) 0.0461(8) Uani 1 1 d . . . . .
H24 H 0.389149 0.550408 0.074500 0.055 Uiso 1 1 calc R . . . .
C25 C 0.24715(18) 0.56703(13) 0.20919(8) 0.0343(6) Uani 1 1 d . . . . .
C26 C 0.29847(18) 0.53099(13) 0.24392(8) 0.0359(6) Uani 1 1 d . . . . .
H26 H 0.338491 0.497401 0.234911 0.043 Uiso 1 1 calc R . . . .
C27 C 0.29370(18) 0.54203(13) 0.29124(8) 0.0356(6) Uani 1 1 d . . . . .
C28 C 0.23325(18) 0.59113(13) 0.30410(8) 0.0342(6) Uani 1 1 d . . . . .
C29 C 0.18554(19) 0.62858(13) 0.26946(8) 0.0386(7) Uani 1 1 d . . . . .
H29 H 0.147042 0.662944 0.278537 0.046 Uiso 1 1 calc R . . . .
C30 C 0.19107(18) 0.61847(13) 0.22197(8) 0.0350(6) Uani 1 1 d . . . . .
C31 C 0.21321(19) 0.60227(13) 0.35322(8) 0.0363(7) Uani 1 1 d . . . . .
C32 C 0.1350(2) 0.57233(15) 0.37038(9) 0.0476(8) Uani 1 1 d . . . . .
H32 H 0.096509 0.543645 0.350859 0.057 Uiso 1 1 calc R . . . .
C33 C 0.1122(2) 0.58346(15) 0.41506(9) 0.0487(8) Uani 1 1 d . . . . .
H33 H 0.056993 0.563388 0.425324 0.058 Uiso 1 1 calc R . . . .
C34 C 0.16844(19) 0.62369(13) 0.44584(8) 0.0383(7) Uani 1 1 d . . . . .
C35 C 0.2461(2) 0.65334(14) 0.42784(9) 0.0422(7) Uani 1 1 d . . . . .
H35 H 0.286250 0.680800 0.447612 0.051 Uiso 1 1 calc R . . . .
C36 C 0.26707(19) 0.64452(14) 0.38278(9) 0.0419(7) Uani 1 1 d . . . . .
H36 H 0.318852 0.667458 0.371605 0.050 Uiso 1 1 calc R . . . .
C37 C 0.0408(2) 0.62883(14) 0.51063(9) 0.0424(7) Uani 1 1 d . . . . .
C38 C -0.0306(2) 0.66763(16) 0.48644(9) 0.0523(8) Uani 1 1 d . . . . .
C39 C -0.1245(2) 0.66768(18) 0.49927(11) 0.0623(9) Uani 1 1 d . . . . .
H39 H -0.170991 0.695237 0.483359 0.075 Uiso 1 1 calc R . . . .
C40 C -0.1519(2) 0.62859(18) 0.53463(11) 0.0612(9) Uani 1 1 d . . . . .
C41 C -0.0826(2) 0.58933(17) 0.55737(10) 0.0575(9) Uani 1 1 d . . . . .
H41 H -0.100351 0.561475 0.581100 0.069 Uiso 1 1 calc R . . . .
C42 C 0.0124(2) 0.58935(15) 0.54658(9) 0.0488(8) Uani 1 1 d . . . . .
C43 C -0.0089(3) 0.7143(2) 0.44928(12) 0.0847(13) Uani 1 1 d . . . . .
H43A H 0.035388 0.694664 0.429122 0.127 Uiso 1 1 calc GR . . . .
H43B H 0.020986 0.752660 0.463963 0.127 Uiso 1 1 calc GR . . . .
H43C H -0.068922 0.726088 0.430528 0.127 Uiso 1 1 calc GR . . . .
C44 C -0.2529(2) 0.6299(2) 0.54937(13) 0.0843(13) Uani 1 1 d . . . . .
H44A H -0.286146 0.668527 0.537118 0.126 Uiso 1 1 calc GR . . . .
H44B H -0.249738 0.629833 0.583536 0.126 Uiso 1 1 calc GR . . . .
H44C H -0.288361 0.592087 0.537011 0.126 Uiso 1 1 calc GR . . . .
C45 C 0.0817(2) 0.54460(19) 0.57373(11) 0.0716(11) Uani 1 1 d . . . . .
H45A H 0.094974 0.508130 0.554020 0.107 Uiso 1 1 calc GR . . . .
H45B H 0.053194 0.529336 0.601431 0.107 Uiso 1 1 calc GR . . . .
H45C H 0.141971 0.567216 0.583395 0.107 Uiso 1 1 calc GR . . . .
C46 C 0.2374(2) 0.63814(14) 0.53486(9) 0.0396(7) Uani 1 1 d . . . . .
C47 C 0.2533(2) 0.69327(14) 0.56261(9) 0.0422(7) Uani 1 1 d . . . . .
C48 C 0.3352(2) 0.69800(15) 0.59438(9) 0.0484(8) Uani 1 1 d . . . . .
H48 H 0.345127 0.735853 0.612436 0.058 Uiso 1 1 calc R . . . .
C49 C 0.4029(2) 0.64921(17) 0.60059(10) 0.0526(8) Uani 1 1 d . . . . .
C50 C 0.3871(2) 0.59510(16) 0.57402(10) 0.0507(8) Uani 1 1 d . . . . .
H50 H 0.431697 0.560768 0.578385 0.061 Uiso 1 1 calc R . . . .
C51 C 0.3074(2) 0.58901(15) 0.54069(9) 0.0454(7) Uani 1 1 d . . . . .
C52 C 0.1832(2) 0.74761(15) 0.55849(10) 0.0559(8) Uani 1 1 d . . . . .
H52A H 0.218484 0.788146 0.561509 0.084 Uiso 1 1 calc GR . . . .
H52B H 0.140220 0.744407 0.583284 0.084 Uiso 1 1 calc GR . . . .
H52C H 0.145048 0.745869 0.527990 0.084 Uiso 1 1 calc GR . . . .
C53 C 0.4901(2) 0.65469(19) 0.63568(12) 0.0746(11) Uani 1 1 d . . . . .
H53A H 0.548311 0.656768 0.619337 0.112 Uiso 1 1 calc GR . . . .
H53B H 0.493602 0.617339 0.656308 0.112 Uiso 1 1 calc GR . . . .
H53C H 0.485126 0.693554 0.654276 0.112 Uiso 1 1 calc GR . . . .
C54 C 0.2955(2) 0.52741(15) 0.51297(11) 0.0577(9) Uani 1 1 d . . . . .
H54A H 0.317061 0.533953 0.481963 0.087 Uiso 1 1 calc GR . . . .
H54B H 0.227465 0.514754 0.509672 0.087 Uiso 1 1 calc GR . . . .
H54C H 0.334297 0.493724 0.529351 0.087 Uiso 1 1 calc GR . . . .
C55 C 0.1422(2) 0.66543(14) 0.18709(9) 0.0445(7) Uani 1 1 d . . . . .
H55A H 0.075901 0.674098 0.194931 0.053 Uiso 1 1 calc R . . . .
H55B H 0.137745 0.646659 0.155381 0.053 Uiso 1 1 calc R . . . .
C56 C 0.1988(2) 0.72767(14) 0.18777(8) 0.0409(7) Uani 1 1 d . . . . .
C57 C 0.2786(2) 0.73197(15) 0.16300(9) 0.0465(8) Uani 1 1 d . . . . .
H57 H 0.294668 0.697029 0.144204 0.056 Uiso 1 1 calc R . . . .
C58 C 0.3360(2) 0.78690(16) 0.16519(10) 0.0492(8) Uani 1 1 d . . . . .
C59 C 0.3135(2) 0.83780(15) 0.19247(9) 0.0489(8) Uani 1 1 d . . . . .
C60 C 0.2330(2) 0.83363(15) 0.21660(9) 0.0496(8) Uani 1 1 d . . . . .
H60 H 0.216132 0.868995 0.234793 0.060 Uiso 1 1 calc R . . . .
C61 C 0.1760(2) 0.77900(14) 0.21493(9) 0.0428(7) Uani 1 1 d . . . . .
C62 C 0.4334(3) 0.74465(19) 0.10884(12) 0.0784(11) Uani 1 1 d . . . . .
H62A H 0.375011 0.737807 0.087433 0.118 Uiso 1 1 calc GR . . . .
H62B H 0.451117 0.704784 0.125385 0.118 Uiso 1 1 calc GR . . . .
H62C H 0.486180 0.758137 0.091059 0.118 Uiso 1 1 calc GR . . . .
C63 C 0.0674(3) 0.82617(17) 0.26429(12) 0.0727(11) Uani 1 1 d . . . . .
H63A H 0.065611 0.864387 0.244556 0.109 Uiso 1 1 calc GR . . . .
H63B H 0.114117 0.832457 0.291729 0.109 Uiso 1 1 calc GR . . . .
H63C H 0.003354 0.818593 0.274378 0.109 Uiso 1 1 calc GR . . . .
C64 C 0.3765(2) 0.89804(16) 0.19554(10) 0.0588(9) Uani 1 1 d . . . . .
H64A H 0.396487 0.907357 0.164205 0.071 Uiso 1 1 calc R . . . .
H64B H 0.337422 0.934560 0.204674 0.071 Uiso 1 1 calc R . . . .
C65 C 0.4657(2) 0.89267(15) 0.22988(10) 0.0522(8) Uani 1 1 d . . . . .
C66 C 0.5572(3) 0.88612(17) 0.21592(11) 0.0652(10) Uani 1 1 d . . . . .
H66 H 0.564779 0.886073 0.183502 0.078 Uiso 1 1 calc R . . . .
C67 C 0.6376(2) 0.87966(17) 0.24754(11) 0.0605(9) Uani 1 1 d D . . . .
C68 C 0.6308(2) 0.88186(14) 0.29502(10) 0.0490(8) Uani 1 1 d . . . . .
C69 C 0.5399(3) 0.88986(15) 0.30914(10) 0.0568(9) Uani 1 1 d . . . . .
H69 H 0.533169 0.892528 0.341594 0.068 Uiso 1 1 calc R . . . .
C70 C 0.4584(2) 0.89413(15) 0.27783(11) 0.0526(8) Uani 1 1 d . . . . .
C71 C 0.7352(14) 0.8859(17) 0.1842(4) 0.097(5) Uani 0.50(4) 1 d D U P A 1
H71A H 0.700203 0.849744 0.168806 0.145 Uiso 0.50(4) 1 calc GR . P A 1
H71B H 0.802596 0.884662 0.177371 0.145 Uiso 0.50(4) 1 calc GR . P A 1
H71C H 0.705500 0.925972 0.172494 0.145 Uiso 0.50(4) 1 calc GR . P A 1
C72 C 0.3446(3) 0.8649(2) 0.32935(13) 0.0873(12) Uani 1 1 d . . . . .
H72A H 0.277343 0.872203 0.335082 0.131 Uiso 1 1 calc GR . . . .
H72B H 0.387108 0.875871 0.357435 0.131 Uiso 1 1 calc GR . . . .
H72C H 0.353443 0.819854 0.321593 0.131 Uiso 1 1 calc GR . . . .
C73 C 0.7185(2) 0.87318(15) 0.33073(10) 0.0529(8) Uani 1 1 d . . . . .
H73A H 0.777454 0.885639 0.316473 0.063 Uiso 1 1 calc R . . . .
H73B H 0.712457 0.901572 0.357776 0.063 Uiso 1 1 calc R . . . .
C74 C 0.7280(2) 0.80486(15) 0.34732(9) 0.0468(8) Uani 1 1 d . . . . .
C75 C 0.7886(2) 0.76191(17) 0.32863(10) 0.0542(8) Uani 1 1 d . . . . .
H75 H 0.828247 0.776147 0.305741 0.065 Uiso 1 1 calc R . . . .
C76 C 0.7930(2) 0.69883(16) 0.34244(11) 0.0523(8) Uani 1 1 d . . . . .
C77 C 0.7350(2) 0.67589(15) 0.37537(10) 0.0459(7) Uani 1 1 d . . . . .
C78 C 0.6766(2) 0.71939(16) 0.39447(10) 0.0499(8) Uani 1 1 d . . . . .
H78 H 0.637213 0.705266 0.417506 0.060 Uiso 1 1 calc R . . . .
C79 C 0.6730(2) 0.78260(16) 0.38152(10) 0.0489(8) Uani 1 1 d . . . . .
C80 C 0.9298(3) 0.6773(2) 0.30023(15) 0.0985(14) Uani 1 1 d . . . . .
H80A H 0.971496 0.641521 0.293514 0.148 Uiso 1 1 calc GR . . . .
H80B H 0.967228 0.708630 0.319858 0.148 Uiso 1 1 calc GR . . . .
H80C H 0.904131 0.697634 0.270892 0.148 Uiso 1 1 calc GR . . . .
C81 C 0.5424(3) 0.80399(18) 0.42807(13) 0.0774(11) Uani 1 1 d . . . . .
H81A H 0.500623 0.774068 0.409274 0.116 Uiso 1 1 calc GR . . . .
H81B H 0.503815 0.839788 0.437796 0.116 Uiso 1 1 calc GR . . . .
H81C H 0.573004 0.781965 0.455758 0.116 Uiso 1 1 calc GR . . . .
C82 C 0.7325(2) 0.60605(15) 0.38927(11) 0.0526(8) Uani 1 1 d . . . . .
H82A H 0.746898 0.602282 0.423550 0.063 Uiso 1 1 calc R . . . .
H82B H 0.782879 0.582416 0.374459 0.063 Uiso 1 1 calc R . . . .
C83 C 0.6343(2) 0.57643(14) 0.37442(10) 0.0433(7) Uani 1 1 d . . . . .
C84 C 0.6162(2) 0.54567(14) 0.33151(10) 0.0449(7) Uani 1 1 d . . . . .
H84 H 0.666888 0.542116 0.311996 0.054 Uiso 1 1 calc R . . . .
C85 C 0.5271(2) 0.52014(13) 0.31629(9) 0.0408(7) Uani 1 1 d . . . . .
C86 C 0.45105(19) 0.52574(13) 0.34390(9) 0.0391(7) Uani 1 1 d . . . . .
C87 C 0.4690(2) 0.55421(13) 0.38737(8) 0.0395(7) Uani 1 1 d . . . . .
H87 H 0.418685 0.556461 0.407200 0.047 Uiso 1 1 calc R . . . .
C88 C 0.5590(2) 0.57957(14) 0.40272(9) 0.0421(7) Uani 1 1 d . . . . .
C89 C 0.5778(3) 0.48928(19) 0.24246(11) 0.0725(11) Uani 1 1 d . . . . .
H89A H 0.551249 0.469989 0.212899 0.109 Uiso 1 1 calc GR . . . .
H89B H 0.634637 0.465063 0.255271 0.109 Uiso 1 1 calc GR . . . .
H89C H 0.596423 0.533590 0.236995 0.109 Uiso 1 1 calc GR . . . .
C90 C 0.5068(2) 0.60834(19) 0.47674(10) 0.0663(10) Uani 1 1 d . . . . .
H90A H 0.450613 0.632023 0.462558 0.100 Uiso 1 1 calc GR . . . .
H90B H 0.531313 0.628780 0.506205 0.100 Uiso 1 1 calc GR . . . .
H90C H 0.487939 0.564250 0.482801 0.100 Uiso 1 1 calc GR . . . .
C91 C 0.35138(19) 0.49980(13) 0.32773(9) 0.0389(7) Uani 1 1 d . . . . .
H91A H 0.314508 0.495280 0.355170 0.047 Uiso 1 1 calc R . . . .
H91B H 0.358317 0.456705 0.314302 0.047 Uiso 1 1 calc R . . . .
B1 B 0.2553(2) 0.49129(16) 0.01262(10) 0.0403(8) Uani 1 1 d . . . . .
B2 B 0.1470(2) 0.63087(16) 0.49774(10) 0.0412(8) Uani 1 1 d . . . . .
O9 O 0.5098(2) 0.63822(16) 0.20193(11) 0.1173(11) Uani 1 1 d . . . . .
C92 C 0.5236(3) 0.6758(2) 0.23401(16) 0.0835(12) Uani 1 1 d D . . . .
C93 C 0.6084(17) 0.7177(15) 0.2276(17) 0.190(11) Uani 0.58(5) 1 d D U P B 1
H93A H 0.658616 0.711026 0.253475 0.285 Uiso 0.58(5) 1 calc GR . P B 1
H93B H 0.588123 0.762598 0.226956 0.285 Uiso 0.58(5) 1 calc GR . P B 1
H93C H 0.633839 0.707015 0.198036 0.285 Uiso 0.58(5) 1 calc GR . P B 1
C94 C 0.4525(4) 0.6888(2) 0.26770(17) 0.1169(16) Uani 1 1 d . . . . .
H94A H 0.425249 0.731572 0.262086 0.175 Uiso 1 1 calc GR . . . .
H94B H 0.484498 0.686377 0.299588 0.175 Uiso 1 1 calc GR . . . .
H94C H 0.400763 0.656964 0.263744 0.175 Uiso 1 1 calc GR . . . .
O10 O 0.8689(4) 0.6637(3) 0.17755(16) 0.1763(18) Uani 1 1 d . . . . .
C95 C 0.8457(5) 0.6060(4) 0.1774(2) 0.130(2) Uani 1 1 d . . . . .
C97 C 0.7527(5) 0.5842(4) 0.1525(2) 0.196(3) Uani 1 1 d . . . . .
H97A H 0.710639 0.621161 0.145333 0.294 Uiso 1 1 calc GR . . . .
H97B H 0.721291 0.554349 0.172392 0.294 Uiso 1 1 calc GR . . . .
H97C H 0.764929 0.562766 0.123448 0.294 Uiso 1 1 calc GR . . . .
C93A C 0.6191(10) 0.7012(12) 0.2510(7) 0.092(6) Uani 0.42(5) 1 d D U P B 2
H93D H 0.641131 0.681480 0.281065 0.138 Uiso 0.42(5) 1 calc GR . P B 2
H93E H 0.614854 0.747614 0.254915 0.138 Uiso 0.42(5) 1 calc GR . P B 2
H93F H 0.664907 0.691500 0.228330 0.138 Uiso 0.42(5) 1 calc GR . P B 2
O3A O 0.7282(8) 0.8600(13) 0.2360(4) 0.073(5) Uani 0.50(4) 1 d D U P A 2
C71A C 0.7461(12) 0.8468(17) 0.1890(4) 0.089(6) Uani 0.50(4) 1 d D U P A 2
H71D H 0.735199 0.885528 0.170118 0.133 Uiso 0.50(4) 1 calc GR . P A 2
H71E H 0.702323 0.813022 0.176250 0.133 Uiso 0.50(4) 1 calc GR . P A 2
H71F H 0.812967 0.832664 0.188420 0.133 Uiso 0.50(4) 1 calc GR . P A 2
C96 C 0.9105(6) 0.5604(3) 0.1994(3) 0.201(5) Uani 0.996(14) 1 d . . P C 2
H96A H 0.968960 0.582093 0.213079 0.302 Uiso 0.996(14) 1 calc GR . P C 2
H96B H 0.927583 0.529172 0.176218 0.302 Uiso 0.996(14) 1 calc GR . P C 2
H96C H 0.879827 0.538364 0.224025 0.302 Uiso 0.996(14) 1 calc GR . 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
C58 O1 C62 117.8(3) . . ?
C61 O2 C63 117.6(2) . . ?
C67 O3 C71 114.7(12) . . ?
C70 O4 C72 115.0(3) . . ?
C76 O5 C80 118.0(3) . . ?
C79 O6 C81 117.2(2) . . ?
C85 O7 C89 117.6(2) . . ?
C88 O8 C90 117.5(2) . . ?
C2 C1 C6 117.0(3) . . ?
C2 C1 B1 120.9(3) . . ?
C6 C1 B1 122.1(2) . . ?
C1 C2 C7 120.8(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 118.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C8 120.7(3) . . ?
C5 C4 C8 122.0(3) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C9 121.3(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C9 118.2(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.2(3) . . ?
C11 C10 B1 122.0(3) . . ?
C15 C10 B1 120.7(2) . . ?
C10 C11 C16 121.0(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 C16 118.5(3) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 116.9(3) . . ?
C12 C13 C17 120.7(3) . . ?
C14 C13 C17 122.3(3) . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.1(3) . . ?
C15 C14 H14 118.4 . . ?
C10 C15 C18 122.8(3) . . ?
C14 C15 C10 119.6(3) . . ?
C14 C15 C18 117.5(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 116.3(2) . . ?
C20 C19 B1 121.2(2) . . ?
C24 C19 B1 122.5(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 118.4(2) . . ?
C21 C22 C25 119.8(2) . . ?
C23 C22 C25 121.7(2) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(3) . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C22 119.1(2) . . ?
C26 C25 C30 119.2(2) . . ?
C30 C25 C22 121.7(2) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.8(2) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 118.1(2) . . ?
C26 C27 C91 120.0(2) . . ?
C28 C27 C91 121.9(2) . . ?
C27 C28 C31 122.8(2) . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 C31 118.2(2) . . ?
C28 C29 H29 118.3 . . ?
C28 C29 C30 123.4(2) . . ?
C30 C29 H29 118.3 . . ?
C25 C30 C55 123.3(2) . . ?
C29 C30 C25 117.5(2) . . ?
C29 C30 C55 119.0(2) . . ?
C32 C31 C28 119.8(2) . . ?
C32 C31 C36 117.5(2) . . ?
C36 C31 C28 122.6(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 B2 120.9(2) . . ?
C35 C34 C33 116.0(2) . . ?
C35 C34 B2 123.0(2) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.7(3) . . ?
C36 C35 H35 118.6 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 117.5(3) . . ?
C38 C37 B2 120.3(3) . . ?
C42 C37 B2 122.2(3) . . ?
C37 C38 C43 122.8(3) . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 C43 116.7(3) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 121.9(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C44 121.9(3) . . ?
C41 C40 C39 117.8(3) . . ?
C41 C40 C44 120.3(3) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C45 122.1(3) . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 C45 117.3(3) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.5(3) . . ?
C47 C46 B2 122.2(3) . . ?
C51 C46 B2 120.3(3) . . ?
C46 C47 C52 120.9(3) . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 C52 118.9(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.2(3) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C53 121.5(3) . . ?
C50 C49 C48 117.8(3) . . ?
C50 C49 C53 120.7(3) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 121.9(3) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C54 121.2(3) . . ?
C50 C51 C46 120.3(3) . . ?
C50 C51 C54 118.4(3) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C30 C55 H55A 109.6 . . ?
C30 C55 H55B 109.6 . . ?
C30 C55 C56 110.4(2) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C57 C56 C55 119.5(3) . . ?
C57 C56 C61 118.9(3) . . ?
C61 C56 C55 121.5(2) . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.1(3) . . ?
C58 C57 H57 119.5 . . ?
O1 C58 C57 123.2(3) . . ?
O1 C58 C59 116.9(3) . . ?
C59 C58 C57 119.9(3) . . ?
C58 C59 C60 118.8(3) . . ?
C58 C59 C64 120.3(3) . . ?
C60 C59 C64 120.9(3) . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.7(3) . . ?
C61 C60 H60 119.2 . . ?
O2 C61 C56 116.8(3) . . ?
O2 C61 C60 123.6(3) . . ?
C56 C61 C60 119.6(3) . . ?
O1 C62 H62A 109.5 . . ?
O1 C62 H62B 109.5 . . ?
O1 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2 C63 H63A 109.5 . . ?
O2 C63 H63B 109.5 . . ?
O2 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 108.8 . . ?
C59 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 C59 113.9(2) . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C66 C65 C64 122.6(3) . . ?
C66 C65 C70 116.9(3) . . ?
C70 C65 C64 120.5(3) . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 122.1(3) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 O3 121.7(7) . . ?
C66 C67 C68 121.2(3) . . ?
C66 C67 O3A 124.5(6) . . ?
C68 C67 O3 116.2(7) . . ?
C68 C67 O3A 113.5(6) . . ?
C67 C68 C73 122.1(3) . . ?
C69 C68 C67 117.0(3) . . ?
C69 C68 C73 120.9(3) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 C68 122.4(3) . . ?
C70 C69 H69 118.8 . . ?
O4 C70 C65 116.7(3) . . ?
C69 C70 O4 122.7(3) . . ?
C69 C70 C65 120.5(3) . . ?
O3 C71 H71A 109.5 . . ?
O3 C71 H71B 109.5 . . ?
O3 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O4 C72 H72A 109.5 . . ?
O4 C72 H72B 109.5 . . ?
O4 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73A 109.4 . . ?
C68 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C74 C73 C68 111.3(2) . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C75 C74 C73 122.1(3) . . ?
C75 C74 C79 117.5(3) . . ?
C79 C74 C73 120.4(3) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 C74 121.5(3) . . ?
C76 C75 H75 119.2 . . ?
O5 C76 C77 116.0(3) . . ?
C75 C76 O5 123.0(3) . . ?
C75 C76 C77 121.0(3) . . ?
C76 C77 C82 122.8(3) . . ?
C78 C77 C76 116.9(3) . . ?
C78 C77 C82 120.2(3) . . ?
C77 C78 H78 118.8 . . ?
C77 C78 C79 122.5(3) . . ?
C79 C78 H78 118.8 . . ?
C74 C79 O6 116.1(3) . . ?
C78 C79 O6 123.3(3) . . ?
C78 C79 C74 120.5(3) . . ?
O5 C80 H80A 109.5 . . ?
O5 C80 H80B 109.5 . . ?
O5 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O6 C81 H81A 109.5 . . ?
O6 C81 H81B 109.5 . . ?
O6 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 H82A 109.4 . . ?
C77 C82 H82B 109.4 . . ?
C77 C82 C83 111.2(2) . . ?
H82A C82 H82B 108.0 . . ?
C83 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C84 C83 C82 120.9(3) . . ?
C84 C83 C88 117.4(3) . . ?
C88 C83 C82 121.7(3) . . ?
C83 C84 H84 118.8 . . ?
C85 C84 C83 122.5(3) . . ?
C85 C84 H84 118.8 . . ?
O7 C85 C84 124.3(2) . . ?
O7 C85 C86 115.8(2) . . ?
C84 C85 C86 119.9(2) . . ?
C85 C86 C91 121.3(2) . . ?
C87 C86 C85 118.2(2) . . ?
C87 C86 C91 120.4(2) . . ?
C86 C87 H87 119.2 . . ?
C86 C87 C88 121.7(3) . . ?
C88 C87 H87 119.2 . . ?
O8 C88 C83 116.1(2) . . ?
O8 C88 C87 123.6(2) . . ?
C87 C88 C83 120.3(2) . . ?
O7 C89 H89A 109.5 . . ?
O7 C89 H89B 109.5 . . ?
O7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O8 C90 H90A 109.5 . . ?
O8 C90 H90B 109.5 . . ?
O8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C27 C91 H91A 108.8 . . ?
C27 C91 H91B 108.8 . . ?
C86 C91 C27 113.7(2) . . ?
C86 C91 H91A 108.8 . . ?
C86 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C10 B1 C1 121.2(2) . . ?
C19 B1 C1 117.8(2) . . ?
C19 B1 C10 120.9(3) . . ?
C34 B2 C37 120.2(2) . . ?
C34 B2 C46 116.2(2) . . ?
C37 B2 C46 123.6(2) . . ?
O9 C92 C93 110.5(13) . . ?
O9 C92 C94 123.6(4) . . ?
O9 C92 C93A 123.7(10) . . ?
C94 C92 C93 124.3(10) . . ?
C93A C92 C94 111.1(9) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O10 C95 C97 120.7(8) . . ?
O10 C95 C96 119.7(7) . . ?
C96 C95 C97 119.6(7) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C92 C93A H93D 109.5 . . ?
C92 C93A H93E 109.5 . . ?
C92 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C67 O3A C71A 122.0(12) . . ?
O3A C71A H71D 109.5 . . ?
O3A C71A H71E 109.5 . . ?
O3A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
O1 C58 1.361(3) . ?
O1 C62 1.428(4) . ?
O2 C61 1.379(3) . ?
O2 C63 1.418(3) . ?
O3 C67 1.401(11) . ?
O3 C71 1.434(7) . ?
O4 C70 1.382(4) . ?
O4 C72 1.416(4) . ?
O5 C76 1.382(4) . ?
O5 C80 1.424(4) . ?
O6 C79 1.391(3) . ?
O6 C81 1.432(4) . ?
O7 C85 1.373(3) . ?
O7 C89 1.427(3) . ?
O8 C88 1.381(3) . ?
O8 C90 1.424(3) . ?
C1 C2 1.413(4) . ?
C1 C6 1.416(4) . ?
C1 B1 1.582(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.509(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 C5 1.386(4) . ?
C4 C8 1.509(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 C9 1.522(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.412(4) . ?
C10 C15 1.416(4) . ?
C10 B1 1.575(4) . ?
C11 C12 1.385(4) . ?
C11 C16 1.516(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C13 C14 1.380(4) . ?
C13 C17 1.502(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 C18 1.513(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.391(4) . ?
C19 C24 1.396(4) . ?
C19 B1 1.562(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(4) . ?
C22 C23 1.385(4) . ?
C22 C25 1.499(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 C30 1.402(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 C28 1.403(4) . ?
C27 C91 1.536(4) . ?
C28 C29 1.384(4) . ?
C28 C31 1.487(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 C55 1.516(4) . ?
C31 C32 1.392(4) . ?
C31 C36 1.393(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(4) . ?
C34 C35 1.393(4) . ?
C34 B2 1.560(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(4) . ?
C37 C42 1.412(4) . ?
C37 B2 1.563(4) . ?
C38 C39 1.396(4) . ?
C38 C43 1.502(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(5) . ?
C40 C41 1.381(5) . ?
C40 C44 1.512(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(4) . ?
C42 C45 1.506(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.408(4) . ?
C46 C51 1.416(4) . ?
C46 B2 1.574(4) . ?
C47 C48 1.391(4) . ?
C47 C52 1.496(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(4) . ?
C49 C50 1.372(4) . ?
C49 C53 1.504(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(4) . ?
C51 C54 1.517(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.522(4) . ?
C56 C57 1.384(4) . ?
C56 C61 1.385(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.399(4) . ?
C58 C59 1.379(4) . ?
C59 C60 1.381(4) . ?
C59 C64 1.534(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.511(4) . ?
C65 C66 1.383(4) . ?
C65 C70 1.395(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(5) . ?
C67 C68 1.381(4) . ?
C67 O3A 1.400(7) . ?
C68 C69 1.380(4) . ?
C68 C73 1.526(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.509(4) . ?
C74 C75 1.381(4) . ?
C74 C79 1.388(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.378(4) . ?
C76 C77 1.393(4) . ?
C77 C78 1.373(4) . ?
C77 C82 1.517(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.374(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(4) . ?
C83 C84 1.393(4) . ?
C83 C88 1.395(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.381(4) . ?
C85 C86 1.394(4) . ?
C86 C87 1.386(4) . ?
C86 C91 1.520(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.391(4) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O9 C92 1.214(5) . ?
C92 C93 1.499(15) . ?
C92 C94 1.480(6) . ?
C92 C93A 1.470(11) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O10 C95 1.250(7) . ?
C95 C97 1.487(8) . ?
C95 C96 1.418(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
O3A C71A 1.428(7) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C58 C59 C60 179.7(2) . . . . ?
O1 C58 C59 C64 0.2(4) . . . . ?
O3 C67 C68 C69 170.2(14) . . . . ?
O3 C67 C68 C73 -12.2(14) . . . . ?
O5 C76 C77 C78 179.2(3) . . . . ?
O5 C76 C77 C82 -2.5(4) . . . . ?
O7 C85 C86 C87 176.2(2) . . . . ?
O7 C85 C86 C91 -2.1(4) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C9 179.0(2) . . . . ?
C2 C1 B1 C10 -59.8(4) . . . . ?
C2 C1 B1 C19 116.7(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C8 -179.8(3) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C4 C5 C6 C9 179.7(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C1 C2 C7 177.4(2) . . . . ?
C6 C1 B1 C10 121.7(3) . . . . ?
C6 C1 B1 C19 -61.7(3) . . . . ?
C7 C2 C3 C4 -178.1(3) . . . . ?
C8 C4 C5 C6 -178.5(2) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C11 C10 C15 C14 1.5(4) . . . . ?
C11 C10 C15 C18 179.5(3) . . . . ?
C11 C10 B1 C1 -53.4(4) . . . . ?
C11 C10 B1 C19 130.2(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C11 C12 C13 C17 -180.0(3) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C10 -0.6(4) . . . . ?
C13 C14 C15 C18 -178.8(3) . . . . ?
C15 C10 C11 C12 -2.0(4) . . . . ?
C15 C10 C11 C16 174.4(3) . . . . ?
C15 C10 B1 C1 122.3(3) . . . . ?
C15 C10 B1 C19 -54.1(4) . . . . ?
C16 C11 C12 C13 -174.7(3) . . . . ?
C17 C13 C14 C15 179.4(3) . . . . ?
C19 C20 C21 C22 -3.0(5) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C20 C19 B1 C1 -22.6(4) . . . . ?
C20 C19 B1 C10 154.0(3) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C20 C21 C22 C25 -177.6(3) . . . . ?
C21 C22 C23 C24 2.6(4) . . . . ?
C21 C22 C25 C26 106.3(3) . . . . ?
C21 C22 C25 C30 -71.9(4) . . . . ?
C22 C23 C24 C19 -3.8(5) . . . . ?
C22 C25 C26 C27 -175.5(2) . . . . ?
C22 C25 C30 C29 174.6(2) . . . . ?
C22 C25 C30 C55 -9.4(4) . . . . ?
C23 C22 C25 C26 -72.0(4) . . . . ?
C23 C22 C25 C30 109.9(3) . . . . ?
C24 C19 C20 C21 1.8(4) . . . . ?
C24 C19 B1 C1 158.5(3) . . . . ?
C24 C19 B1 C10 -24.9(4) . . . . ?
C25 C22 C23 C24 -179.2(3) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C25 C26 C27 C91 179.2(2) . . . . ?
C25 C30 C55 C56 -102.3(3) . . . . ?
C26 C25 C30 C29 -3.5(4) . . . . ?
C26 C25 C30 C55 172.4(2) . . . . ?
C26 C27 C28 C29 -3.6(4) . . . . ?
C26 C27 C28 C31 172.5(2) . . . . ?
C26 C27 C91 C86 91.8(3) . . . . ?
C27 C28 C29 C30 2.8(4) . . . . ?
C27 C28 C31 C32 -90.7(3) . . . . ?
C27 C28 C31 C36 92.7(3) . . . . ?
C28 C27 C91 C86 -90.0(3) . . . . ?
C28 C29 C30 C25 0.8(4) . . . . ?
C28 C29 C30 C55 -175.3(3) . . . . ?
C28 C31 C32 C33 -177.5(3) . . . . ?
C28 C31 C36 C35 -180.0(3) . . . . ?
C29 C28 C31 C32 85.4(3) . . . . ?
C29 C28 C31 C36 -91.2(3) . . . . ?
C29 C30 C55 C56 73.6(3) . . . . ?
C30 C25 C26 C27 2.7(4) . . . . ?
C30 C55 C56 C57 81.6(3) . . . . ?
C30 C55 C56 C61 -94.4(3) . . . . ?
C31 C28 C29 C30 -173.4(2) . . . . ?
C31 C32 C33 C34 -2.2(5) . . . . ?
C32 C31 C36 C35 3.3(4) . . . . ?
C32 C33 C34 C35 2.3(4) . . . . ?
C32 C33 C34 B2 -174.4(3) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C33 C34 B2 C37 -35.1(4) . . . . ?
C33 C34 B2 C46 143.3(3) . . . . ?
C34 C35 C36 C31 -3.2(4) . . . . ?
C35 C34 B2 C37 148.4(3) . . . . ?
C35 C34 B2 C46 -33.2(4) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
C37 C38 C39 C40 -2.3(5) . . . . ?
C38 C37 C42 C41 -0.1(4) . . . . ?
C38 C37 C42 C45 178.2(3) . . . . ?
C38 C37 B2 C34 -50.3(4) . . . . ?
C38 C37 B2 C46 131.4(3) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C38 C39 C40 C44 178.4(3) . . . . ?
C39 C40 C41 C42 1.6(5) . . . . ?
C40 C41 C42 C37 -1.8(5) . . . . ?
C40 C41 C42 C45 179.9(3) . . . . ?
C42 C37 C38 C39 2.1(4) . . . . ?
C42 C37 C38 C43 176.6(3) . . . . ?
C42 C37 B2 C34 130.2(3) . . . . ?
C42 C37 B2 C46 -48.1(4) . . . . ?
C43 C38 C39 C40 -177.2(3) . . . . ?
C44 C40 C41 C42 -176.4(3) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C47 C46 C51 C50 2.0(4) . . . . ?
C47 C46 C51 C54 178.9(2) . . . . ?
C47 C46 B2 C34 117.6(3) . . . . ?
C47 C46 B2 C37 -64.0(4) . . . . ?
C47 C48 C49 C50 0.2(4) . . . . ?
C47 C48 C49 C53 -178.9(3) . . . . ?
C48 C49 C50 C51 1.7(4) . . . . ?
C49 C50 C51 C46 -2.9(4) . . . . ?
C49 C50 C51 C54 -179.8(3) . . . . ?
C51 C46 C47 C48 -0.2(4) . . . . ?
C51 C46 C47 C52 179.7(2) . . . . ?
C51 C46 B2 C34 -61.0(4) . . . . ?
C51 C46 B2 C37 117.4(3) . . . . ?
C52 C47 C48 C49 179.2(3) . . . . ?
C53 C49 C50 C51 -179.1(3) . . . . ?
C55 C56 C57 C58 -175.9(2) . . . . ?
C55 C56 C61 O2 -4.7(4) . . . . ?
C55 C56 C61 C60 176.3(2) . . . . ?
C56 C57 C58 O1 179.3(2) . . . . ?
C56 C57 C58 C59 0.2(4) . . . . ?
C57 C56 C61 O2 179.3(2) . . . . ?
C57 C56 C61 C60 0.3(4) . . . . ?
C57 C58 C59 C60 -1.1(4) . . . . ?
C57 C58 C59 C64 179.4(3) . . . . ?
C58 C59 C60 C61 1.7(4) . . . . ?
C58 C59 C64 C65 -82.1(3) . . . . ?
C59 C60 C61 O2 179.8(2) . . . . ?
C59 C60 C61 C56 -1.3(4) . . . . ?
C59 C64 C65 C66 106.9(3) . . . . ?
C59 C64 C65 C70 -73.1(4) . . . . ?
C60 C59 C64 C65 98.4(3) . . . . ?
C61 C56 C57 C58 0.2(4) . . . . ?
C62 O1 C58 C57 8.7(4) . . . . ?
C62 O1 C58 C59 -172.1(3) . . . . ?
C63 O2 C61 C56 -176.4(3) . . . . ?
C63 O2 C61 C60 2.6(4) . . . . ?
C64 C59 C60 C61 -178.8(3) . . . . ?
C64 C65 C66 C67 -178.3(3) . . . . ?
C64 C65 C70 O4 -3.0(4) . . . . ?
C64 C65 C70 C69 -179.3(3) . . . . ?
C65 C66 C67 O3 -171.2(14) . . . . ?
C65 C66 C67 C68 -2.5(5) . . . . ?
C65 C66 C67 O3A 166.3(14) . . . . ?
C66 C65 C70 O4 177.1(3) . . . . ?
C66 C65 C70 C69 0.7(5) . . . . ?
C66 C67 C68 C69 0.9(5) . . . . ?
C66 C67 C68 C73 178.5(3) . . . . ?
C66 C67 O3A C71A 2(2) . . . . ?
C67 C68 C69 C70 1.4(5) . . . . ?
C67 C68 C73 C74 -95.5(3) . . . . ?
C68 C67 O3A C71A 171.8(15) . . . . ?
C68 C69 C70 O4 -178.4(3) . . . . ?
C68 C69 C70 C65 -2.3(5) . . . . ?
C68 C73 C74 C75 97.5(3) . . . . ?
C68 C73 C74 C79 -80.8(3) . . . . ?
C69 C68 C73 C74 82.0(3) . . . . ?
C70 C65 C66 C67 1.6(5) . . . . ?
C71 O3 C67 C66 -5(2) . . . . ?
C71 O3 C67 C68 -174.0(12) . . . . ?
C72 O4 C70 C65 137.8(3) . . . . ?
C72 O4 C70 C69 -45.9(4) . . . . ?
C73 C68 C69 C70 -176.2(3) . . . . ?
C73 C74 C75 C76 -176.7(3) . . . . ?
C73 C74 C79 O6 -4.0(4) . . . . ?
C73 C74 C79 C78 175.6(3) . . . . ?
C74 C75 C76 O5 179.3(3) . . . . ?
C74 C75 C76 C77 1.0(5) . . . . ?
C75 C74 C79 O6 177.7(2) . . . . ?
C75 C74 C79 C78 -2.7(4) . . . . ?
C75 C76 C77 C78 -2.4(4) . . . . ?
C75 C76 C77 C82 175.9(3) . . . . ?
C76 C77 C78 C79 1.3(4) . . . . ?
C76 C77 C82 C83 -114.2(3) . . . . ?
C77 C78 C79 O6 -179.2(3) . . . . ?
C77 C78 C79 C74 1.3(5) . . . . ?
C77 C82 C83 C84 92.3(3) . . . . ?
C77 C82 C83 C88 -86.9(3) . . . . ?
C78 C77 C82 C83 64.1(4) . . . . ?
C79 C74 C75 C76 1.6(4) . . . . ?
C80 O5 C76 C75 17.8(5) . . . . ?
C80 O5 C76 C77 -163.8(3) . . . . ?
C81 O6 C79 C74 166.3(3) . . . . ?
C81 O6 C79 C78 -13.3(4) . . . . ?
C82 C77 C78 C79 -177.0(3) . . . . ?
C82 C83 C84 C85 -177.8(3) . . . . ?
C82 C83 C88 O8 -3.0(4) . . . . ?
C82 C83 C88 C87 177.5(3) . . . . ?
C83 C84 C85 O7 -178.3(3) . . . . ?
C83 C84 C85 C86 1.2(4) . . . . ?
C84 C83 C88 O8 177.7(2) . . . . ?
C84 C83 C88 C87 -1.7(4) . . . . ?
C84 C85 C86 C87 -3.4(4) . . . . ?
C84 C85 C86 C91 178.4(3) . . . . ?
C85 C86 C87 C88 3.1(4) . . . . ?
C85 C86 C91 C27 -77.0(3) . . . . ?
C86 C87 C88 O8 -179.9(2) . . . . ?
C86 C87 C88 C83 -0.5(4) . . . . ?
C87 C86 C91 C27 104.7(3) . . . . ?
C88 C83 C84 C85 1.4(4) . . . . ?
C89 O7 C85 C84 -9.4(4) . . . . ?
C89 O7 C85 C86 171.1(3) . . . . ?
C90 O8 C88 C83 -175.8(3) . . . . ?
C90 O8 C88 C87 3.7(4) . . . . ?
C91 C27 C28 C29 178.1(2) . . . . ?
C91 C27 C28 C31 -5.8(4) . . . . ?
C91 C86 C87 C88 -178.6(2) . . . . ?
B1 C1 C2 C3 -177.9(2) . . . . ?
B1 C1 C2 C7 -1.1(4) . . . . ?
B1 C1 C6 C5 179.5(2) . . . . ?
B1 C1 C6 C9 -2.4(4) . . . . ?
B1 C10 C11 C12 173.8(3) . . . . ?
B1 C10 C11 C16 -9.7(4) . . . . ?
B1 C10 C15 C14 -174.5(2) . . . . ?
B1 C10 C15 C18 3.6(4) . . . . ?
B1 C19 C20 C21 -177.2(3) . . . . ?
B1 C19 C24 C23 -179.5(3) . . . . ?
B2 C34 C35 C36 177.0(3) . . . . ?
B2 C37 C38 C39 -177.4(3) . . . . ?
B2 C37 C38 C43 -2.8(4) . . . . ?
B2 C37 C42 C41 179.3(3) . . . . ?
B2 C37 C42 C45 -2.4(4) . . . . ?
B2 C46 C47 C48 -178.8(2) . . . . ?
B2 C46 C47 C52 1.0(4) . . . . ?
B2 C46 C51 C50 -179.3(3) . . . . ?
B2 C46 C51 C54 -2.4(4) . . . . ?
O3A C67 C68 C69 -169.0(13) . . . . ?
O3A C67 C68 C73 8.5(13) . . . . ?
