#------------------------------------------------------------------------------
#$Date: 2022-05-06 01:10:15 +0300 (Fri, 06 May 2022) $
#$Revision: 275082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566925.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_1566925
loop_
_publ_author_name
'Fang, Shuai'
'Wang, Mengbin'
'Wu, Yating'
'Guo, Qing-Hui'
'Li, Errui'
'Li, Hao'
'Huang, Feihe'
_publ_section_title
;
 Cagearenes: synthesis, characterization, and application for programmed
 vapor release
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01782B
_journal_year                    2022
_chemical_formula_moiety         'C105 H96 O12, C9 H12'
_chemical_formula_sum            'C114 H108 O12'
_chemical_formula_weight         1670.00
_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             2021-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-18 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                112.073(13)
_cell_angle_beta                 103.948(14)
_cell_angle_gamma                93.107(10)
_cell_formula_units_Z            2
_cell_length_a                   13.898(4)
_cell_length_b                   19.031(6)
_cell_length_c                   24.191(8)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.35
_cell_volume                     5680(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            157316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_min         2.025
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9682.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         25049
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0550
_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)+(0.0800P)²+1.9040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17618
_reflns_number_total             25049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01782b2.cif
_cod_data_source_block           mo_210601_fang_699_135_0m
_cod_database_code               1566925
_shelx_shelxl_version_number     2018/3
_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   0.994
_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
 C83-O9 \\sim C84-O9A
 with sigma of 0.02
 O9-C88 \\sim O9A-C88A
 with sigma of 0.02
 C83-O9A \\sim C84-O9
 with sigma of 0.02
 C86-O10 \\sim C87-O10A
 with sigma of 0.02
 O10-C89 \\sim O10-C89A
 with sigma of 0.02
 C86-O10A \\sim C87-O10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O9 \\sim C88 \\sim O9A \\sim C88A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
O10 \\sim C89 \\sim O10A \\sim C89A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Others
 Sof(H83)=Sof(O9A)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(1)
 Sof(O9)=Sof(H84)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(1)
 Sof(H86)=Sof(O10A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=1-FVAR(2)
 Sof(O10)=Sof(H87)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C22(H22A,H22B), C31(H31A,H31B), C50(H50A,H50B), C59(H59A,
 H59B), C68(H68A,H68B), C81(H81A,H81B), C90(H90A,H90B), C99(H99A,H99B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C18(H18), C24(H24), C27(H27), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
  C41(H41), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52),
 C55(H55), C61(H61), C64(H64), C70(H70), C71(H71), C73(H73), C74(H74), C76(H76),
  C77(H77), C79(H79), C80(H80), C83(H83), C84(H84), C86(H86), C87(H87),
 C93(H93), C96(H96), C101(H101), C102(H102), C104(H104), C105(H105), C107(H107),
  C109(H109), C111(H111)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,
 H11H,H11I), C88A(H88D,H88E,H88F), C89A(H89D,H89E,H89F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O 0.08559(9) 0.42301(7) 0.27030(6) 0.0410(3) Uani 1 1 d . . . . .
O2 O 0.01988(9) 0.59544(7) 0.49551(6) 0.0407(3) Uani 1 1 d . . . . .
O3 O 0.09452(10) 0.21332(8) 0.35214(7) 0.0493(3) Uani 1 1 d . . . . .
O4 O -0.27367(9) 0.28906(7) 0.26516(6) 0.0468(3) Uani 1 1 d . . . . .
O5 O 0.58088(9) -0.21187(6) 0.60488(6) 0.0399(3) Uani 1 1 d . . . . .
O6 O 0.62829(10) 0.08941(7) 0.77363(6) 0.0460(3) Uani 1 1 d . . . . .
O7 O 0.59405(10) 0.00605(8) 0.44931(6) 0.0506(3) Uani 1 1 d . . . . .
O8 O 0.88417(8) 0.01657(7) 0.65491(6) 0.0389(3) Uani 1 1 d . . . . .
O9 O 0.65744(15) 0.78923(12) 1.01288(9) 0.0659(6) Uani 0.814(4) 1 d D U P A 1
O10 O 0.53150(16) 0.57428(12) 1.09410(9) 0.0666(8) Uani 0.810(5) 1 d D U P B 1
O11 O 0.20202(13) 0.62202(10) 0.89142(7) 0.0720(5) Uani 1 1 d . . . . .
O12 O 0.25911(12) 0.64805(9) 1.13304(7) 0.0607(4) Uani 1 1 d . . . . .
C1 C 0.46907(12) 0.48634(9) 0.62931(8) 0.0349(4) Uani 1 1 d . . . . .
C2 C 0.50509(13) 0.52470(10) 0.69382(8) 0.0380(4) Uani 1 1 d . . . . .
H2 H 0.482311 0.571164 0.714148 0.046 Uiso 1 1 calc R . . . .
C3 C 0.57383(13) 0.49623(10) 0.72906(8) 0.0378(4) Uani 1 1 d . . . . .
C4 C 0.60670(13) 0.42800(10) 0.69858(8) 0.0374(4) Uani 1 1 d . . . . .
H4 H 0.652315 0.407615 0.722378 0.045 Uiso 1 1 calc R . . . .
C5 C 0.57435(12) 0.38904(9) 0.63420(8) 0.0337(3) Uani 1 1 d . . . . .
C6 C 0.50488(12) 0.41897(9) 0.60044(8) 0.0350(4) Uani 1 1 d . . . . .
H6 H 0.481363 0.392623 0.556494 0.042 Uiso 1 1 calc R . . . .
C7 C 0.39750(12) 0.51827(9) 0.59190(8) 0.0342(3) Uani 1 1 d . . . . .
C8 C 0.39502(13) 0.50319(11) 0.53065(8) 0.0422(4) Uani 1 1 d . . . . .
H8 H 0.435527 0.468495 0.511558 0.051 Uiso 1 1 calc R . . . .
C9 C 0.33538(14) 0.53720(11) 0.49678(9) 0.0427(4) Uani 1 1 d . . . . .
H9 H 0.336993 0.526266 0.455364 0.051 Uiso 1 1 calc R . . . .
C10 C 0.27305(12) 0.58706(9) 0.52196(8) 0.0335(3) Uani 1 1 d . . . . .
C11 C 0.27180(13) 0.60000(10) 0.58204(8) 0.0388(4) Uani 1 1 d . . . . .
H11 H 0.228384 0.632532 0.600101 0.047 Uiso 1 1 calc R . . . .
C12 C 0.33244(13) 0.56661(10) 0.61657(8) 0.0394(4) Uani 1 1 d . . . . .
H12 H 0.329684 0.576773 0.657682 0.047 Uiso 1 1 calc R . . . .
C13 C 0.21060(12) 0.62565(9) 0.48447(8) 0.0366(4) Uani 1 1 d . . . . .
H13A H 0.181578 0.666210 0.512053 0.044 Uiso 1 1 calc R . . . .
H13B H 0.254600 0.650514 0.468123 0.044 Uiso 1 1 calc R . . . .
C14 C 0.12678(12) 0.56922(9) 0.43091(8) 0.0335(3) Uani 1 1 d . . . . .
C15 C 0.14388(12) 0.52706(9) 0.37396(8) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.207085 0.537687 0.367747 0.042 Uiso 1 1 calc R . . . .
C16 C 0.07041(12) 0.46988(9) 0.32617(8) 0.0336(3) Uani 1 1 d . . . . .
C17 C -0.02423(12) 0.45499(9) 0.33326(8) 0.0317(3) Uani 1 1 d . . . . .
C18 C -0.04263(12) 0.49850(9) 0.38910(8) 0.0333(3) Uani 1 1 d . . . . .
H18 H -0.107380 0.490152 0.394175 0.040 Uiso 1 1 calc R . . . .
C19 C 0.03185(12) 0.55411(9) 0.43784(8) 0.0335(3) Uani 1 1 d . . . . .
C20 C 0.17966(17) 0.43782(15) 0.26047(11) 0.0677(6) Uani 1 1 d . . . . .
H20A H 0.180408 0.401406 0.219270 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.233247 0.431944 0.292393 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.190406 0.490368 0.262938 0.101 Uiso 1 1 calc GR . . . .
C21 C -0.07744(14) 0.58530(11) 0.50369(9) 0.0439(4) Uani 1 1 d . . . . .
H21A H -0.126237 0.598789 0.474131 0.066 Uiso 1 1 calc GR . . . .
H21B H -0.076148 0.618585 0.546229 0.066 Uiso 1 1 calc GR . . . .
H21C H -0.096776 0.531556 0.496347 0.066 Uiso 1 1 calc GR . . . .
C22 C -0.10292(12) 0.38952(9) 0.28392(8) 0.0337(3) Uani 1 1 d . . . . .
H22A H -0.093142 0.380001 0.242649 0.040 Uiso 1 1 calc R . . . .
H22B H -0.170395 0.403925 0.283536 0.040 Uiso 1 1 calc R . . . .
C23 C -0.09740(12) 0.31622(9) 0.29545(7) 0.0306(3) Uani 1 1 d . . . . .
C24 C -0.00456(12) 0.29655(10) 0.31603(8) 0.0349(4) Uani 1 1 d . . . . .
H24 H 0.054802 0.327610 0.320192 0.042 Uiso 1 1 calc R . . . .
C25 C 0.00376(13) 0.23319(10) 0.33057(8) 0.0362(4) Uani 1 1 d . . . . .
C26 C -0.08175(13) 0.18665(9) 0.32530(8) 0.0369(4) Uani 1 1 d . . . . .
C27 C -0.17515(13) 0.20509(10) 0.30323(8) 0.0381(4) Uani 1 1 d . . . . .
H27 H -0.234518 0.173719 0.298669 0.046 Uiso 1 1 calc R . . . .
C28 C -0.18328(12) 0.26866(9) 0.28771(7) 0.0342(3) Uani 1 1 d . . . . .
C29 C 0.18226(14) 0.25972(13) 0.35674(12) 0.0582(6) Uani 1 1 d . . . . .
H29A H 0.179356 0.259905 0.315914 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.241827 0.238865 0.370840 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.186056 0.312349 0.386627 0.087 Uiso 1 1 calc GR . . . .
C30 C -0.36309(16) 0.24495(14) 0.26164(14) 0.0748(7) Uani 1 1 d . . . . .
H30A H -0.369176 0.191855 0.231926 0.112 Uiso 1 1 calc GR . . . .
H30B H -0.421500 0.267100 0.247840 0.112 Uiso 1 1 calc GR . . . .
H30C H -0.359962 0.245623 0.302746 0.112 Uiso 1 1 calc GR . . . .
C31 C -0.07310(15) 0.12022(10) 0.34496(8) 0.0418(4) Uani 1 1 d . . . . .
H31A H -0.024552 0.089926 0.326547 0.050 Uiso 1 1 calc R . . . .
H31B H -0.139176 0.086427 0.327515 0.050 Uiso 1 1 calc R . . . .
C32 C -0.04005(13) 0.14271(9) 0.41456(8) 0.0360(4) Uani 1 1 d . . . . .
C33 C -0.03435(13) 0.21679(9) 0.45804(8) 0.0370(4) Uani 1 1 d . . . . .
H33 H -0.055209 0.255463 0.444081 0.044 Uiso 1 1 calc R . . . .
C34 C 0.00102(13) 0.23535(9) 0.52113(8) 0.0370(4) Uani 1 1 d . . . . .
H34 H 0.004029 0.286532 0.549605 0.044 Uiso 1 1 calc R . . . .
C35 C 0.03240(12) 0.18058(9) 0.54391(8) 0.0346(3) Uani 1 1 d . . . . .
C36 C 0.02314(13) 0.10550(10) 0.50015(8) 0.0384(4) Uani 1 1 d . . . . .
H36 H 0.041622 0.066363 0.514096 0.046 Uiso 1 1 calc R . . . .
C37 C -0.01217(13) 0.08706(10) 0.43729(8) 0.0387(4) Uani 1 1 d . . . . .
H37 H -0.017694 0.035464 0.408812 0.046 Uiso 1 1 calc R . . . .
C38 C 0.07745(12) 0.20015(9) 0.61088(8) 0.0351(4) Uani 1 1 d . . . . .
C39 C 0.14970(12) 0.15879(10) 0.62946(8) 0.0368(4) Uani 1 1 d . . . . .
H39 H 0.169120 0.118676 0.598657 0.044 Uiso 1 1 calc R . . . .
C40 C 0.19370(12) 0.17506(10) 0.69195(8) 0.0372(4) Uani 1 1 d . . . . .
C41 C 0.16755(12) 0.23613(10) 0.73667(8) 0.0381(4) Uani 1 1 d . . . . .
H41 H 0.197910 0.248083 0.779434 0.046 Uiso 1 1 calc R . . . .
C42 C 0.09800(12) 0.28014(9) 0.72029(8) 0.0358(4) Uani 1 1 d . . . . .
C43 C 0.05245(12) 0.26053(9) 0.65717(8) 0.0352(4) Uani 1 1 d . . . . .
H43 H 0.003257 0.288905 0.645363 0.042 Uiso 1 1 calc R . . . .
C44 C 0.26678(12) 0.12793(10) 0.71054(8) 0.0369(4) Uani 1 1 d . . . . .
C45 C 0.34060(16) 0.15862(12) 0.76738(10) 0.0557(5) Uani 1 1 d . . . . .
H45 H 0.346433 0.211037 0.794235 0.067 Uiso 1 1 calc R . . . .
C46 C 0.40545(15) 0.11353(12) 0.78508(10) 0.0534(5) Uani 1 1 d . . . . .
H46 H 0.454969 0.135709 0.824226 0.064 Uiso 1 1 calc R . . . .
C47 C 0.40056(12) 0.03730(10) 0.74769(8) 0.0349(4) Uani 1 1 d . . . . .
C48 C 0.33102(15) 0.00807(11) 0.69037(9) 0.0476(4) Uani 1 1 d . . . . .
H48 H 0.327985 -0.043581 0.662771 0.057 Uiso 1 1 calc R . . . .
C49 C 0.26511(15) 0.05247(11) 0.67197(9) 0.0481(4) Uani 1 1 d . . . . .
H49 H 0.217769 0.030581 0.631992 0.058 Uiso 1 1 calc R . . . .
C50 C 0.47217(13) -0.01122(11) 0.76863(8) 0.0398(4) Uani 1 1 d . . . . .
H50A H 0.512539 0.019050 0.812169 0.048 Uiso 1 1 calc R . . . .
H50B H 0.432696 -0.056862 0.767539 0.048 Uiso 1 1 calc R . . . .
C51 C 0.54198(12) -0.03734(9) 0.72847(8) 0.0334(3) Uani 1 1 d . . . . .
C52 C 0.52940(12) -0.11332(9) 0.68652(8) 0.0343(4) Uani 1 1 d . . . . .
H52 H 0.478507 -0.149991 0.684951 0.041 Uiso 1 1 calc R . . . .
C53 C 0.58970(12) -0.13660(9) 0.64693(7) 0.0314(3) Uani 1 1 d . . . . .
C54 C 0.66306(12) -0.08354(9) 0.64722(7) 0.0315(3) Uani 1 1 d . . . . .
C55 C 0.67623(12) -0.00765(9) 0.68998(8) 0.0342(3) Uani 1 1 d . . . . .
H55 H 0.726702 0.029175 0.691338 0.041 Uiso 1 1 calc R . . . .
C56 C 0.61763(12) 0.01534(9) 0.73047(8) 0.0338(3) Uani 1 1 d . . . . .
C57 C 0.51151(18) -0.26838(11) 0.60636(11) 0.0579(5) Uani 1 1 d . . . . .
H57A H 0.513855 -0.318922 0.575425 0.087 Uiso 1 1 calc GR . . . .
H57B H 0.443569 -0.255994 0.596828 0.087 Uiso 1 1 calc GR . . . .
H57C H 0.529290 -0.269174 0.647833 0.087 Uiso 1 1 calc GR . . . .
C58 C 0.69724(17) 0.14581(11) 0.77147(11) 0.0594(6) Uani 1 1 d . . . . .
H58A H 0.678274 0.146686 0.730026 0.089 Uiso 1 1 calc GR . . . .
H58B H 0.765155 0.133154 0.780228 0.089 Uiso 1 1 calc GR . . . .
H58C H 0.695740 0.196399 0.802652 0.089 Uiso 1 1 calc GR . . . .
C59 C 0.72590(13) -0.10600(9) 0.60190(8) 0.0362(4) Uani 1 1 d . . . . .
H59A H 0.694339 -0.156596 0.567958 0.043 Uiso 1 1 calc R . . . .
H59B H 0.793471 -0.111208 0.623676 0.043 Uiso 1 1 calc R . . . .
C60 C 0.73655(12) -0.04753(9) 0.57419(8) 0.0322(3) Uani 1 1 d . . . . .
C61 C 0.66349(13) -0.05209(9) 0.52173(8) 0.0368(4) Uani 1 1 d . . . . .
H61 H 0.609923 -0.094272 0.501628 0.044 Uiso 1 1 calc R . . . .
C62 C 0.66752(12) 0.00409(10) 0.49817(8) 0.0363(4) Uani 1 1 d . . . . .
C63 C 0.74760(12) 0.06453(9) 0.52543(8) 0.0337(3) Uani 1 1 d . . . . .
C64 C 0.82210(12) 0.06818(9) 0.57722(8) 0.0336(3) Uani 1 1 d . . . . .
H64 H 0.877967 0.108538 0.595748 0.040 Uiso 1 1 calc R . . . .
C65 C 0.81575(12) 0.01366(9) 0.60210(7) 0.0319(3) Uani 1 1 d . . . . .
C66 C 0.52171(18) -0.06040(13) 0.41215(11) 0.0689(7) Uani 1 1 d . . . . .
H66A H 0.476863 -0.052063 0.377907 0.103 Uiso 1 1 calc GR . . . .
H66B H 0.482437 -0.071183 0.437512 0.103 Uiso 1 1 calc GR . . . .
H66C H 0.555570 -0.104105 0.395217 0.103 Uiso 1 1 calc GR . . . .
C67 C 0.95269(15) 0.08605(12) 0.69188(9) 0.0519(5) Uani 1 1 d . . . . .
H67A H 0.997806 0.094036 0.668529 0.078 Uiso 1 1 calc GR . . . .
H67B H 0.992201 0.082886 0.730096 0.078 Uiso 1 1 calc GR . . . .
H67C H 0.915327 0.129142 0.702521 0.078 Uiso 1 1 calc GR . . . .
C68 C 0.75065(13) 0.12792(10) 0.50234(8) 0.0377(4) Uani 1 1 d . . . . .
H68A H 0.715018 0.107072 0.457387 0.045 Uiso 1 1 calc R . . . .
H68B H 0.821345 0.147313 0.507845 0.045 Uiso 1 1 calc R . . . .
C69 C 0.70222(12) 0.19368(9) 0.53707(8) 0.0336(3) Uani 1 1 d . . . . .
C70 C 0.60471(13) 0.20209(10) 0.51198(8) 0.0363(4) Uani 1 1 d . . . . .
H70 H 0.566343 0.165032 0.472463 0.044 Uiso 1 1 calc R . . . .
C71 C 0.56244(12) 0.26370(10) 0.54369(8) 0.0370(4) Uani 1 1 d . . . . .
H71 H 0.495724 0.268108 0.525288 0.044 Uiso 1 1 calc R . . . .
C72 C 0.61556(12) 0.31928(9) 0.60192(8) 0.0333(3) Uani 1 1 d . . . . .
C73 C 0.71253(12) 0.30889(10) 0.62808(8) 0.0360(4) Uani 1 1 d . . . . .
H73 H 0.750153 0.344634 0.668333 0.043 Uiso 1 1 calc R . . . .
C74 C 0.75410(13) 0.24738(10) 0.59611(8) 0.0368(4) Uani 1 1 d . . . . .
H74 H 0.819853 0.241668 0.614991 0.044 Uiso 1 1 calc R . . . .
C75 C 0.61536(13) 0.53837(11) 0.79744(8) 0.0432(4) Uani 1 1 d . . . . .
C76 C 0.63878(16) 0.61802(12) 0.82460(9) 0.0537(5) Uani 1 1 d . . . . .
H76 H 0.623206 0.646215 0.799367 0.064 Uiso 1 1 calc R . . . .
C77 C 0.68446(17) 0.65715(14) 0.88785(10) 0.0610(6) Uani 1 1 d . . . . .
H77 H 0.700214 0.711611 0.905109 0.073 Uiso 1 1 calc R . . . .
C78 C 0.70733(15) 0.61847(14) 0.92598(9) 0.0561(5) Uani 1 1 d . . . . .
C79 C 0.68308(17) 0.53919(14) 0.89953(10) 0.0610(6) Uani 1 1 d . . . . .
H79 H 0.697744 0.511534 0.925251 0.073 Uiso 1 1 calc R . . . .
C80 C 0.63791(16) 0.49926(13) 0.83639(9) 0.0543(5) Uani 1 1 d . . . . .
H80 H 0.622142 0.444809 0.819446 0.065 Uiso 1 1 calc R . . . .
C81 C 0.75495(17) 0.66168(16) 0.99553(10) 0.0693(7) Uani 1 1 d . . . . .
H81A H 0.802126 0.631665 1.011045 0.083 Uiso 1 1 calc R . . . .
H81B H 0.793389 0.711700 1.003926 0.083 Uiso 1 1 calc R . . . .
C82 C 0.67401(16) 0.67486(14) 1.02921(9) 0.0576(6) Uani 1 1 d . . . . .
C83 C 0.62406(16) 0.73731(13) 1.03480(9) 0.0542(5) Uani 1 1 d D . . . .
H83 H 0.644636 0.774438 1.020727 0.065 Uiso 0.186(4) 1 calc R . P A 2
C84 C 0.54435(16) 0.74603(13) 1.06074(9) 0.0546(5) Uani 1 1 d D . . . .
H84 H 0.510932 0.789129 1.064494 0.066 Uiso 0.814(4) 1 calc R . P A 1
C85 C 0.51310(17) 0.69174(14) 1.08133(9) 0.0598(6) Uani 1 1 d . . . . .
C86 C 0.5637(2) 0.62925(14) 1.07546(10) 0.0648(6) Uani 1 1 d D . . . .
H86 H 0.543135 0.591508 1.088941 0.078 Uiso 0.190(5) 1 calc R . P B 2
C87 C 0.64329(19) 0.62192(15) 1.05020(10) 0.0660(6) Uani 1 1 d D . . . .
H87 H 0.677769 0.579457 1.047188 0.079 Uiso 0.810(5) 1 calc R . P B 1
C88 C 0.5968(3) 0.8446(2) 1.0076(2) 0.0925(12) Uani 0.814(4) 1 d D U P A 1
H88A H 0.529475 0.818738 0.980509 0.139 Uiso 0.814(4) 1 calc GR . P A 1
H88B H 0.626584 0.875787 0.989849 0.139 Uiso 0.814(4) 1 calc GR . P A 1
H88C H 0.592259 0.877721 1.048907 0.139 Uiso 0.814(4) 1 calc GR . P A 1
C89 C 0.5759(3) 0.5053(3) 1.0809(2) 0.0747(11) Uani 0.810(5) 1 d D U P B 1
H89A H 0.566721 0.479814 1.036077 0.112 Uiso 0.810(5) 1 calc GR . P B 1
H89B H 0.543355 0.470747 1.094895 0.112 Uiso 0.810(5) 1 calc GR . P B 1
H89C H 0.647787 0.518545 1.102876 0.112 Uiso 0.810(5) 1 calc GR . P B 1
C90 C 0.42377(18) 0.69904(17) 1.10660(10) 0.0739(7) Uani 1 1 d . . . . .
H90A H 0.422812 0.754194 1.129920 0.089 Uiso 1 1 calc R . . . .
H90B H 0.431495 0.674018 1.136304 0.089 Uiso 1 1 calc R . . . .
C91 C 0.32346(17) 0.66364(13) 1.05692(9) 0.0589(5) Uani 1 1 d . . . . .
C92 C 0.24225(16) 0.63737(12) 1.07147(9) 0.0533(5) Uani 1 1 d . . . . .
C93 C 0.15160(16) 0.60283(11) 1.02586(10) 0.0560(5) Uani 1 1 d . . . . .
H93 H 0.097430 0.583153 1.036286 0.067 Uiso 1 1 calc R . . . .
C94 C 0.13863(16) 0.59651(11) 0.96518(10) 0.0549(5) Uani 1 1 d . . . . .
C95 C 0.21922(17) 0.62655(13) 0.95134(10) 0.0595(6) Uani 1 1 d . . . . .
C96 C 0.31109(18) 0.65804(14) 0.99661(10) 0.0645(6) Uani 1 1 d . . . . .
H96 H 0.366314 0.676008 0.986068 0.077 Uiso 1 1 calc R . . . .
C97 C 0.1773(2) 0.62510(17) 1.15113(13) 0.0757(7) Uani 1 1 d . . . . .
H97A H 0.157282 0.569226 1.129914 0.114 Uiso 1 1 calc GR . . . .
H97B H 0.120547 0.650219 1.139769 0.114 Uiso 1 1 calc GR . . . .
H97C H 0.197317 0.639990 1.196219 0.114 Uiso 1 1 calc GR . . . .
C98 C 0.2824(2) 0.65474(17) 0.87723(11) 0.0790(8) Uani 1 1 d . . . . .
H98A H 0.260854 0.649218 0.833938 0.119 Uiso 1 1 calc GR . . . .
H98B H 0.340045 0.628172 0.883102 0.119 Uiso 1 1 calc GR . . . .
H98C H 0.301703 0.709351 0.904881 0.119 Uiso 1 1 calc GR . . . .
C99 C 0.04082(16) 0.55697(12) 0.91479(11) 0.0603(6) Uani 1 1 d . . . . .
H99A H 0.015478 0.592923 0.896049 0.072 Uiso 1 1 calc R . . . .
H99B H -0.009528 0.544726 0.933994 0.072 Uiso 1 1 calc R . . . .
C100 C 0.05091(14) 0.48351(11) 0.86366(9) 0.0474(4) Uani 1 1 d . . . . .
C101 C 0.08600(18) 0.42287(13) 0.87703(10) 0.0630(6) Uani 1 1 d . . . . .
H101 H 0.101708 0.426949 0.918684 0.076 Uiso 1 1 calc R . . . .
C102 C 0.09849(17) 0.35697(13) 0.83113(10) 0.0581(6) Uani 1 1 d . . . . .
H102 H 0.122702 0.316815 0.842002 0.070 Uiso 1 1 calc R . . . .
C103 C 0.07643(12) 0.34783(10) 0.76915(8) 0.0383(4) Uani 1 1 d . . . . .
C104 C 0.03959(18) 0.40834(12) 0.75672(10) 0.0598(6) Uani 1 1 d . . . . .
H104 H 0.022368 0.404551 0.715125 0.072 Uiso 1 1 calc R . . . .
C105 C 0.02723(18) 0.47405(12) 0.80322(10) 0.0614(6) Uani 1 1 d . . . . .
H105 H 0.001339 0.513820 0.792456 0.074 Uiso 1 1 calc R . . . .
C106 C 0.30521(14) 0.30027(11) 0.60431(10) 0.0485(5) Uani 1 1 d . . . . .
C107 C 0.27613(16) 0.36342(12) 0.64484(10) 0.0550(5) Uani 1 1 d . . . . .
H107 H 0.225188 0.387379 0.628414 0.066 Uiso 1 1 calc R . . . .
C108 C 0.31907(18) 0.39237(13) 0.70826(11) 0.0588(6) Uani 1 1 d . . . . .
C109 C 0.39300(19) 0.35570(13) 0.73172(11) 0.0614(6) Uani 1 1 d . . . . .
H109 H 0.422017 0.374104 0.775386 0.074 Uiso 1 1 calc R . . . .
C110 C 0.42485(17) 0.29299(12) 0.69252(10) 0.0546(5) Uani 1 1 d . . . . .
C111 C 0.37938(15) 0.26580(11) 0.62920(10) 0.0496(5) Uani 1 1 d . . . . .
H111 H 0.399531 0.222265 0.601982 0.060 Uiso 1 1 calc R . . . .
C112 C 0.26035(17) 0.27085(14) 0.53533(10) 0.0632(6) Uani 1 1 d . . . . .
H11A H 0.199082 0.292594 0.526320 0.095 Uiso 1 1 calc GR . . . .
H11B H 0.243902 0.214691 0.517835 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.308729 0.286013 0.516729 0.095 Uiso 1 1 calc GR . . . .
C113 C 0.2906(2) 0.46332(16) 0.75109(13) 0.0848(8) Uani 1 1 d . . . . .
H11D H 0.346969 0.505742 0.768367 0.127 Uiso 1 1 calc GR . . . .
H11E H 0.274247 0.453455 0.784992 0.127 Uiso 1 1 calc GR . . . .
H11F H 0.231983 0.477027 0.727840 0.127 Uiso 1 1 calc GR . . . .
C114 C 0.5107(2) 0.25686(15) 0.71703(12) 0.0731(7) Uani 1 1 d . . . . .
H11G H 0.554035 0.294666 0.756850 0.110 Uiso 1 1 calc GR . . . .
H11H H 0.550016 0.240137 0.687073 0.110 Uiso 1 1 calc GR . . . .
H11I H 0.483658 0.212433 0.722985 0.110 Uiso 1 1 calc GR . . . .
O9A O 0.4911(6) 0.8152(5) 1.0581(4) 0.066(3) Uani 0.186(4) 1 d D U P A 2
C88A C 0.5307(13) 0.8629(10) 1.0336(10) 0.096(5) Uani 0.186(4) 1 d D U P A 2
H88D H 0.520525 0.834157 0.988977 0.143 Uiso 0.186(4) 1 calc GR . P A 2
H88E H 0.602670 0.879885 1.054597 0.143 Uiso 0.186(4) 1 calc GR . P A 2
H88F H 0.496329 0.907735 1.040302 0.143 Uiso 0.186(4) 1 calc GR . P A 2
O10A O 0.6577(9) 0.5509(6) 1.0465(4) 0.105(5) Uani 0.190(5) 1 d D U P B 2
C89A C 0.623(2) 0.514(2) 1.0893(17) 0.149(12) Uani 0.190(5) 1 d D U P B 2
H89D H 0.656298 0.468955 1.087391 0.223 Uiso 0.190(5) 1 calc GR . P B 2
H89E H 0.549950 0.497144 1.074249 0.223 Uiso 0.190(5) 1 calc GR . P B 2
H89F H 0.641186 0.551601 1.132352 0.223 Uiso 0.190(5) 1 calc GR . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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
C16 O1 C20 117.55(15) . . ?
C19 O2 C21 117.64(14) . . ?
C25 O3 C29 116.83(13) . . ?
C28 O4 C30 117.21(15) . . ?
C53 O5 C57 117.57(14) . . ?
C56 O6 C58 116.86(14) . . ?
C62 O7 C66 118.17(15) . . ?
C65 O8 C67 117.35(13) . . ?
C83 O9 C88 117.4(2) . . ?
C86 O10 C89 118.7(3) . . ?
C95 O11 C98 116.93(18) . . ?
C92 O12 C97 117.65(18) . . ?
C2 C1 C7 120.91(15) . . ?
C6 C1 C2 118.28(16) . . ?
C6 C1 C7 120.76(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.34(16) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.70(16) . . ?
C2 C3 C75 121.53(16) . . ?
C4 C3 C75 119.72(16) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.66(16) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.03(15) . . ?
C4 C5 C72 121.07(15) . . ?
C6 C5 C72 120.86(15) . . ?
C1 C6 C5 121.97(16) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C1 120.90(15) . . ?
C8 C7 C12 116.60(15) . . ?
C12 C7 C1 122.47(15) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.88(16) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.45(17) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C13 120.45(16) . . ?
C11 C10 C9 117.15(15) . . ?
C11 C10 C13 122.40(15) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.64(16) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.19(16) . . ?
C11 C12 H12 119.4 . . ?
C10 C13 H13A 109.2 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C10 112.01(13) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 120.65(15) . . ?
C15 C14 C19 117.94(15) . . ?
C19 C14 C13 121.30(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.37(15) . . ?
C16 C15 H15 119.3 . . ?
O1 C16 C15 123.69(15) . . ?
O1 C16 C17 115.79(14) . . ?
C15 C16 C17 120.49(15) . . ?
C16 C17 C22 121.54(15) . . ?
C18 C17 C16 118.32(15) . . ?
C18 C17 C22 119.97(14) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.33(15) . . ?
C19 C18 H18 119.3 . . ?
O2 C19 C14 115.65(15) . . ?
O2 C19 C18 123.83(15) . . ?
C18 C19 C14 120.49(15) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C17 C22 C23 111.52(13) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C24 C23 C22 120.10(14) . . ?
C28 C23 C22 121.72(14) . . ?
C28 C23 C24 118.15(15) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.88(15) . . ?
C25 C24 H24 119.1 . . ?
O3 C25 C24 123.07(15) . . ?
O3 C25 C26 116.37(15) . . ?
C24 C25 C26 120.54(15) . . ?
C25 C26 C27 117.77(15) . . ?
C25 C26 C31 120.83(16) . . ?
C27 C26 C31 121.36(16) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.49(15) . . ?
C28 C27 H27 119.3 . . ?
O4 C28 C23 116.05(14) . . ?
O4 C28 C27 123.85(15) . . ?
C23 C28 C27 120.09(15) . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 108.5 . . ?
C26 C31 H31B 108.5 . . ?
C26 C31 C32 114.97(14) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C33 C32 C31 123.57(15) . . ?
C33 C32 C37 117.26(16) . . ?
C37 C32 C31 119.16(15) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.40(15) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.44(16) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 117.01(16) . . ?
C34 C35 C38 122.49(15) . . ?
C36 C35 C38 120.46(15) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.47(15) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.33(16) . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C35 119.69(15) . . ?
C43 C38 C35 122.19(15) . . ?
C43 C38 C39 118.10(16) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.59(16) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 118.56(15) . . ?
C39 C40 C44 120.63(16) . . ?
C41 C40 C44 120.81(16) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.76(16) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C43 118.25(16) . . ?
C41 C42 C103 120.33(16) . . ?
C43 C42 C103 121.38(15) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.68(15) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C40 121.12(16) . . ?
C49 C44 C40 121.68(16) . . ?
C49 C44 C45 117.20(16) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.55(18) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.02(18) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C50 120.92(16) . . ?
C48 C47 C46 117.40(16) . . ?
C48 C47 C50 121.65(16) . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.25(17) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 121.43(18) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C47 C50 H50A 109.1 . . ?
C47 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 C47 112.57(14) . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C52 C51 C50 121.14(15) . . ?
C56 C51 C50 120.32(15) . . ?
C56 C51 C52 118.46(15) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.31(15) . . ?
C53 C52 H52 119.3 . . ?
O5 C53 C54 116.18(14) . . ?
C52 C53 O5 123.41(14) . . ?
C52 C53 C54 120.41(15) . . ?
C53 C54 C55 117.98(15) . . ?
C53 C54 C59 121.80(14) . . ?
C55 C54 C59 120.21(14) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.66(15) . . ?
C56 C55 H55 119.2 . . ?
O6 C56 C51 116.19(15) . . ?
O6 C56 C55 123.68(15) . . ?
C55 C56 C51 120.12(15) . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C58 H58A 109.5 . . ?
O6 C58 H58B 109.5 . . ?
O6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.2 . . ?
C54 C59 H59B 109.2 . . ?
C54 C59 C60 112.25(13) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C61 C60 C59 120.03(15) . . ?
C61 C60 C65 118.60(15) . . ?
C65 C60 C59 121.28(15) . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.15(16) . . ?
C62 C61 H61 119.4 . . ?
O7 C62 C61 124.07(16) . . ?
O7 C62 C63 115.69(15) . . ?
C63 C62 C61 120.20(15) . . ?
C62 C63 C64 118.63(15) . . ?
C62 C63 C68 120.84(15) . . ?
C64 C63 C68 120.41(15) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.98(15) . . ?
C65 C64 H64 119.5 . . ?
O8 C65 C60 116.13(14) . . ?
O8 C65 C64 123.51(15) . . ?
C64 C65 C60 120.36(15) . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
O7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.3 . . ?
C63 C68 H68B 109.3 . . ?
C63 C68 C69 111.41(14) . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C70 C69 C68 121.84(16) . . ?
C74 C69 C68 120.63(15) . . ?
C74 C69 C70 117.52(15) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.10(16) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.54(15) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C5 122.11(15) . . ?
C71 C72 C73 117.11(15) . . ?
C73 C72 C5 120.71(15) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.92(16) . . ?
C74 C73 H73 119.5 . . ?
C69 C74 H74 119.1 . . ?
C73 C74 C69 121.72(15) . . ?
C73 C74 H74 119.1 . . ?
C76 C75 C3 121.16(18) . . ?
C76 C75 C80 117.51(18) . . ?
C80 C75 C3 121.22(18) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.3(2) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.1(2) . . ?
C78 C77 H77 119.4 . . ?
C77 C78 C79 118.11(19) . . ?
C77 C78 C81 120.9(2) . . ?
C79 C78 C81 120.9(2) . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.5(2) . . ?
C80 C79 H79 119.3 . . ?
C75 C80 H80 119.7 . . ?
C79 C80 C75 120.5(2) . . ?
C79 C80 H80 119.7 . . ?
C78 C81 H81A 109.7 . . ?
C78 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 C78 109.99(18) . . ?
C82 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
C83 C82 C81 120.4(2) . . ?
C87 C82 C81 120.7(2) . . ?
C87 C82 C83 118.8(2) . . ?
C82 C83 O9 116.8(2) . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.6(2) . . ?
C84 C83 O9 122.6(2) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.3(2) . . ?
C83 C84 O9A 113.8(4) . . ?
C85 C84 H84 119.9 . . ?
C85 C84 O9A 125.7(4) . . ?
C84 C85 C86 118.7(2) . . ?
C84 C85 C90 120.3(2) . . ?
C86 C85 C90 120.9(2) . . ?
O10 C86 C85 119.0(2) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 O10 120.7(2) . . ?
C87 C86 C85 120.3(2) . . ?
C87 C86 H86 119.8 . . ?
C82 C87 H87 119.3 . . ?
C86 C87 C82 121.4(2) . . ?
C86 C87 H87 119.3 . . ?
O10A C87 C82 138.9(6) . . ?
O10A C87 C86 98.9(6) . . ?
O9 C88 H88A 109.5 . . ?
O9 C88 H88B 109.5 . . ?
O9 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O10 C89 H89A 109.5 . . ?
O10 C89 H89B 109.5 . . ?
O10 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 108.8 . . ?
C85 C90 H90B 108.8 . . ?
C85 C90 C91 113.99(18) . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
C92 C91 C90 120.3(2) . . ?
C92 C91 C96 118.6(2) . . ?
C96 C91 C90 121.1(2) . . ?
O12 C92 C93 124.3(2) . . ?
C91 C92 O12 115.24(18) . . ?
C91 C92 C93 120.5(2) . . ?
C92 C93 H93 119.4 . . ?
C92 C93 C94 121.3(2) . . ?
C94 C93 H93 119.4 . . ?
C93 C94 C95 118.10(19) . . ?
C93 C94 C99 121.5(2) . . ?
C95 C94 C99 120.4(2) . . ?
O11 C95 C94 116.31(19) . . ?
O11 C95 C96 123.5(2) . . ?
C96 C95 C94 120.2(2) . . ?
C91 C96 C95 121.2(2) . . ?
C91 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
O12 C97 H97A 109.5 . . ?
O12 C97 H97B 109.5 . . ?
O12 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O11 C98 H98A 109.5 . . ?
O11 C98 H98B 109.5 . . ?
O11 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C99 H99A 108.9 . . ?
C94 C99 H99B 108.9 . . ?
C94 C99 C100 113.46(17) . . ?
H99A C99 H99B 107.7 . . ?
C100 C99 H99A 108.9 . . ?
C100 C99 H99B 108.9 . . ?
C101 C100 C99 121.2(2) . . ?
C105 C100 C99 121.91(19) . . ?
C105 C100 C101 116.92(18) . . ?
C100 C101 H101 119.2 . . ?
C102 C101 C100 121.5(2) . . ?
C102 C101 H101 119.2 . . ?
C101 C102 H102 119.2 . . ?
C101 C102 C103 121.67(19) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 C42 122.09(16) . . ?
C104 C103 C42 121.97(17) . . ?
C104 C103 C102 115.79(17) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 C103 121.9(2) . . ?
C105 C104 H104 119.1 . . ?
C100 C105 C104 122.17(19) . . ?
C100 C105 H105 118.9 . . ?
C104 C105 H105 118.9 . . ?
C107 C106 C112 121.4(2) . . ?
C111 C106 C107 118.2(2) . . ?
C111 C106 C112 120.35(18) . . ?
C106 C107 H107 119.1 . . ?
C108 C107 C106 121.9(2) . . ?
C108 C107 H107 119.1 . . ?
C107 C108 C109 118.3(2) . . ?
C107 C108 C113 121.1(2) . . ?
C109 C108 C113 120.6(2) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 C108 121.4(2) . . ?
C110 C109 H109 119.3 . . ?
C109 C110 C114 121.8(2) . . ?
C111 C110 C109 118.2(2) . . ?
C111 C110 C114 119.9(2) . . ?
C106 C111 H111 119.0 . . ?
C110 C111 C106 121.9(2) . . ?
C110 C111 H111 119.0 . . ?
C106 C112 H11A 109.5 . . ?
C106 C112 H11B 109.5 . . ?
C106 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C108 C113 H11D 109.5 . . ?
C108 C113 H11E 109.5 . . ?
C108 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C110 C114 H11G 109.5 . . ?
C110 C114 H11H 109.5 . . ?
C110 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C88A O9A C84 118.2(9) . . ?
O9A C88A H88D 109.5 . . ?
O9A C88A H88E 109.5 . . ?
O9A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87 O10A C89A 123.2(13) . . ?
O10A C89A H89D 109.5 . . ?
O10A C89A H89E 109.5 . . ?
O10A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 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 C16 1.385(2) . ?
O1 C20 1.416(2) . ?
O2 C19 1.376(2) . ?
O2 C21 1.427(2) . ?
O3 C25 1.374(2) . ?
O3 C29 1.422(2) . ?
O4 C28 1.381(2) . ?
O4 C30 1.428(2) . ?
O5 C53 1.3883(19) . ?
O5 C57 1.421(2) . ?
O6 C56 1.377(2) . ?
O6 C58 1.424(2) . ?
O7 C62 1.377(2) . ?
O7 C66 1.411(2) . ?
O8 C65 1.3766(19) . ?
O8 C67 1.421(2) . ?
O9 C83 1.391(3) . ?
O9 C88 1.407(4) . ?
O10 C86 1.378(3) . ?
O10 C89 1.439(6) . ?
O11 C95 1.379(3) . ?
O11 C98 1.423(3) . ?
O12 C92 1.383(3) . ?
O12 C97 1.416(3) . ?
C1 C2 1.395(2) . ?
C1 C6 1.394(2) . ?
C1 C7 1.491(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C3 C4 1.395(2) . ?
C3 C75 1.485(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 C6 1.397(2) . ?
C5 C72 1.490(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 C12 1.399(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 C11 1.385(2) . ?
C10 C13 1.518(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(2) . ?
C14 C15 1.395(2) . ?
C14 C19 1.398(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 C17 1.395(2) . ?
C17 C18 1.387(2) . ?
C17 C22 1.509(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(2) . ?
C23 C24 1.391(2) . ?
C23 C28 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(2) . ?
C25 C26 1.393(2) . ?
C26 C27 1.396(3) . ?
C26 C31 1.510(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.514(2) . ?
C32 C33 1.390(2) . ?
C32 C37 1.398(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(2) . ?
C35 C36 1.399(2) . ?
C35 C38 1.479(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(2) . ?
C38 C43 1.400(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(2) . ?
C40 C41 1.394(2) . ?
C40 C44 1.490(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(2) . ?
C42 C43 1.397(2) . ?
C42 C103 1.488(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(3) . ?
C44 C49 1.383(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 C48 1.372(3) . ?
C47 C50 1.519(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.509(2) . ?
C51 C52 1.391(2) . ?
C51 C56 1.392(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(2) . ?
C53 C54 1.392(2) . ?
C54 C55 1.395(2) . ?
C54 C59 1.516(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.516(2) . ?
C60 C61 1.391(2) . ?
C60 C65 1.391(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(2) . ?
C62 C63 1.391(2) . ?
C63 C64 1.396(2) . ?
C63 C68 1.510(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.516(2) . ?
C69 C70 1.390(2) . ?
C69 C74 1.390(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.394(2) . ?
C72 C73 1.403(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(3) . ?
C75 C80 1.397(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(3) . ?
C78 C79 1.384(3) . ?
C78 C81 1.520(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(3) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.520(3) . ?
C82 C83 1.388(3) . ?
C82 C87 1.378(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.388(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.395(3) . ?
C84 O9A 1.559(8) . ?
C85 C86 1.393(4) . ?
C85 C90 1.502(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.377(4) . ?
C87 H87 0.9500 . ?
C87 O10A 1.350(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.524(3) . ?
C91 C92 1.382(3) . ?
C91 C96 1.389(3) . ?
C92 C93 1.390(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.393(3) . ?
C94 C95 1.396(3) . ?
C94 C99 1.517(3) . ?
C95 C96 1.392(3) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.520(3) . ?
C100 C101 1.393(3) . ?
C100 C105 1.357(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.380(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.396(3) . ?
C103 C104 1.389(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.388(3) . ?
C106 C111 1.388(3) . ?
C106 C112 1.498(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.379(3) . ?
C108 C109 1.400(3) . ?
C108 C113 1.502(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.389(3) . ?
C110 C111 1.384(3) . ?
C110 C114 1.518(3) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
O9A C88A 1.409(14) . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
O10A C89A 1.60(4) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 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 C16 C17 C18 177.92(13) . . . . ?
O1 C16 C17 C22 2.6(2) . . . . ?
O3 C25 C26 C27 -179.70(15) . . . . ?
O3 C25 C26 C31 2.4(2) . . . . ?
O5 C53 C54 C55 -178.28(14) . . . . ?
O5 C53 C54 C59 3.1(2) . . . . ?
O7 C62 C63 C64 176.75(14) . . . . ?
O7 C62 C63 C68 0.9(2) . . . . ?
O9 C83 C84 C85 179.22(19) . . . . ?
O10 C86 C87 C82 177.6(2) . . . . ?
O11 C95 C96 C91 177.7(2) . . . . ?
O12 C92 C93 C94 177.55(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C3 C75 177.63(16) . . . . ?
C1 C7 C8 C9 -174.56(17) . . . . ?
C1 C7 C12 C11 175.24(16) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C2 C1 C7 C8 151.19(17) . . . . ?
C2 C1 C7 C12 -26.5(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C2 C3 C75 C76 -38.0(3) . . . . ?
C2 C3 C75 C80 145.88(19) . . . . ?
C3 C4 C5 C6 -1.9(2) . . . . ?
C3 C4 C5 C72 175.62(15) . . . . ?
C3 C75 C76 C77 -175.14(19) . . . . ?
C3 C75 C80 C79 175.47(18) . . . . ?
C4 C3 C75 C76 139.52(19) . . . . ?
C4 C3 C75 C80 -36.6(3) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C4 C5 C72 C71 155.61(16) . . . . ?
C4 C5 C72 C73 -27.5(2) . . . . ?
C5 C72 C73 C74 -174.88(15) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
C6 C1 C7 C8 -26.1(2) . . . . ?
C6 C1 C7 C12 156.16(16) . . . . ?
C6 C5 C72 C71 -26.9(2) . . . . ?
C6 C5 C72 C73 149.98(16) . . . . ?
C7 C1 C2 C3 -178.48(15) . . . . ?
C7 C1 C6 C5 178.00(15) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C8 C7 C12 C11 -2.5(3) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C8 C9 C10 C13 178.10(16) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C9 C10 C13 C14 69.8(2) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C10 C13 C14 C15 -85.67(19) . . . . ?
C10 C13 C14 C19 90.35(18) . . . . ?
C11 C10 C13 C14 -110.90(18) . . . . ?
C12 C7 C8 C9 3.3(3) . . . . ?
C13 C10 C11 C12 -177.38(16) . . . . ?
C13 C14 C15 C16 173.91(14) . . . . ?
C13 C14 C19 O2 1.8(2) . . . . ?
C13 C14 C19 C18 -176.04(14) . . . . ?
C14 C15 C16 O1 -175.64(14) . . . . ?
C14 C15 C16 C17 2.3(2) . . . . ?
C15 C14 C19 O2 177.96(14) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C15 C16 C17 C22 -175.56(14) . . . . ?
C16 C17 C18 C19 -2.0(2) . . . . ?
C16 C17 C22 C23 91.38(18) . . . . ?
C17 C18 C19 O2 -175.67(14) . . . . ?
C17 C18 C19 C14 2.0(2) . . . . ?
C17 C22 C23 C24 -40.1(2) . . . . ?
C17 C22 C23 C28 137.99(16) . . . . ?
C18 C17 C22 C23 -83.91(18) . . . . ?
C19 C14 C15 C16 -2.2(2) . . . . ?
C20 O1 C16 C15 -3.9(2) . . . . ?
C20 O1 C16 C17 178.05(17) . . . . ?
C21 O2 C19 C14 176.38(14) . . . . ?
C21 O2 C19 C18 -5.8(2) . . . . ?
C22 C17 C18 C19 173.48(14) . . . . ?
C22 C23 C24 C25 176.05(15) . . . . ?
C22 C23 C28 O4 4.0(2) . . . . ?
C22 C23 C28 C27 -175.13(15) . . . . ?
C23 C24 C25 O3 -178.69(16) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C23 C28 O4 -177.83(14) . . . . ?
C24 C23 C28 C27 3.0(2) . . . . ?
C24 C25 C26 C27 1.8(2) . . . . ?
C24 C25 C26 C31 -176.10(16) . . . . ?
C25 C26 C27 C28 -0.9(2) . . . . ?
C25 C26 C31 C32 73.4(2) . . . . ?
C26 C27 C28 O4 179.37(16) . . . . ?
C26 C27 C28 C23 -1.5(2) . . . . ?
C26 C31 C32 C33 10.7(3) . . . . ?
C26 C31 C32 C37 -168.41(16) . . . . ?
C27 C26 C31 C32 -104.5(2) . . . . ?
C28 C23 C24 C25 -2.1(2) . . . . ?
C29 O3 C25 C24 -2.6(3) . . . . ?
C29 O3 C25 C26 179.01(17) . . . . ?
C30 O4 C28 C23 -174.90(18) . . . . ?
C30 O4 C28 C27 4.2(3) . . . . ?
C31 C26 C27 C28 177.01(15) . . . . ?
C31 C32 C33 C34 -176.75(16) . . . . ?
C31 C32 C37 C36 176.75(16) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C32 C37 C36 -2.4(3) . . . . ?
C33 C34 C35 C36 -2.2(2) . . . . ?
C33 C34 C35 C38 175.40(16) . . . . ?
C34 C35 C36 C37 2.2(3) . . . . ?
C34 C35 C38 C39 -148.39(16) . . . . ?
C34 C35 C38 C43 29.8(2) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C35 C38 C39 C40 -179.73(15) . . . . ?
C35 C38 C43 C42 -177.80(15) . . . . ?
C36 C35 C38 C39 29.1(2) . . . . ?
C36 C35 C38 C43 -152.65(16) . . . . ?
C37 C32 C33 C34 2.4(3) . . . . ?
C38 C35 C36 C37 -175.50(16) . . . . ?
C38 C39 C40 C41 -2.6(2) . . . . ?
C38 C39 C40 C44 177.10(15) . . . . ?
C39 C38 C43 C42 0.5(2) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C39 C40 C44 C45 153.10(19) . . . . ?
C39 C40 C44 C49 -26.1(3) . . . . ?
C40 C41 C42 C43 1.5(2) . . . . ?
C40 C41 C42 C103 -176.28(16) . . . . ?
C40 C44 C45 C46 177.53(19) . . . . ?
C40 C44 C49 C48 -177.73(18) . . . . ?
C41 C40 C44 C45 -27.2(3) . . . . ?
C41 C40 C44 C49 153.64(18) . . . . ?
C41 C42 C43 C38 -2.1(2) . . . . ?
C41 C42 C103 C102 -19.9(3) . . . . ?
C41 C42 C103 C104 155.57(19) . . . . ?
C42 C103 C104 C105 -174.7(2) . . . . ?
C43 C38 C39 C40 2.0(2) . . . . ?
C43 C42 C103 C102 162.46(18) . . . . ?
C43 C42 C103 C104 -22.1(3) . . . . ?
C44 C40 C41 C42 -178.86(16) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C44 C49 C48 3.1(3) . . . . ?
C45 C46 C47 C48 2.7(3) . . . . ?
C45 C46 C47 C50 -179.34(19) . . . . ?
C46 C47 C48 C49 -3.0(3) . . . . ?
C46 C47 C50 C51 -115.0(2) . . . . ?
C47 C48 C49 C44 0.0(3) . . . . ?
C47 C50 C51 C52 -106.87(18) . . . . ?
C47 C50 C51 C56 69.9(2) . . . . ?
C48 C47 C50 C51 62.9(2) . . . . ?
C49 C44 C45 C46 -3.3(3) . . . . ?
C50 C47 C48 C49 179.15(18) . . . . ?
C50 C51 C52 C53 176.16(15) . . . . ?
C50 C51 C56 O6 4.4(2) . . . . ?
C50 C51 C56 C55 -174.75(15) . . . . ?
C51 C52 C53 O5 179.15(14) . . . . ?
C51 C52 C53 C54 -1.7(2) . . . . ?
C52 C51 C56 O6 -178.73(14) . . . . ?
C52 C51 C56 C55 2.1(2) . . . . ?
C52 C53 C54 C55 2.5(2) . . . . ?
C52 C53 C54 C59 -176.17(15) . . . . ?
C53 C54 C55 C56 -1.1(2) . . . . ?
C53 C54 C59 C60 135.99(16) . . . . ?
C54 C55 C56 O6 179.63(15) . . . . ?
C54 C55 C56 C51 -1.2(2) . . . . ?
C54 C59 C60 C61 -86.00(19) . . . . ?
C54 C59 C60 C65 90.56(19) . . . . ?
C55 C54 C59 C60 -42.6(2) . . . . ?
C56 C51 C52 C53 -0.6(2) . . . . ?
C57 O5 C53 C52 -5.0(2) . . . . ?
C57 O5 C53 C54 175.77(16) . . . . ?
C58 O6 C56 C51 -172.93(17) . . . . ?
C58 O6 C56 C55 6.2(2) . . . . ?
C59 C54 C55 C56 177.63(15) . . . . ?
C59 C60 C61 C62 175.09(15) . . . . ?
C59 C60 C65 O8 1.5(2) . . . . ?
C59 C60 C65 C64 -177.63(14) . . . . ?
C60 C61 C62 O7 -175.08(16) . . . . ?
C60 C61 C62 C63 2.7(3) . . . . ?
C61 C60 C65 O8 178.10(14) . . . . ?
C61 C60 C65 C64 -1.0(2) . . . . ?
C61 C62 C63 C64 -1.2(2) . . . . ?
C61 C62 C63 C68 -177.11(15) . . . . ?
C62 C63 C64 C65 -1.4(2) . . . . ?
C62 C63 C68 C69 90.84(19) . . . . ?
C63 C64 C65 O8 -176.55(14) . . . . ?
C63 C64 C65 C60 2.5(2) . . . . ?
C63 C68 C69 C70 -100.10(18) . . . . ?
C63 C68 C69 C74 78.86(19) . . . . ?
C64 C63 C68 C69 -84.99(19) . . . . ?
C65 C60 C61 C62 -1.6(2) . . . . ?
C66 O7 C62 C61 -14.4(3) . . . . ?
C66 O7 C62 C63 167.73(19) . . . . ?
C67 O8 C65 C60 -166.63(16) . . . . ?
C67 O8 C65 C64 12.5(2) . . . . ?
C68 C63 C64 C65 174.56(15) . . . . ?
C68 C69 C70 C71 -178.32(15) . . . . ?
C68 C69 C74 C73 178.39(15) . . . . ?
C69 C70 C71 C72 -0.3(3) . . . . ?
C70 C69 C74 C73 -2.6(2) . . . . ?
C70 C71 C72 C5 174.91(15) . . . . ?
C70 C71 C72 C73 -2.1(2) . . . . ?
C71 C72 C73 C74 2.2(2) . . . . ?
C72 C5 C6 C1 -176.68(15) . . . . ?
C72 C73 C74 C69 0.2(3) . . . . ?
C74 C69 C70 C71 2.7(2) . . . . ?
C75 C3 C4 C5 -176.13(16) . . . . ?
C75 C76 C77 C78 -0.6(3) . . . . ?
C76 C75 C80 C79 -0.8(3) . . . . ?
C76 C77 C78 C79 -0.3(3) . . . . ?
C76 C77 C78 C81 -178.4(2) . . . . ?
C77 C78 C79 C80 0.6(3) . . . . ?
C77 C78 C81 C82 94.1(3) . . . . ?
C78 C79 C80 C75 -0.1(3) . . . . ?
C78 C81 C82 C83 -84.5(3) . . . . ?
C78 C81 C82 C87 90.2(3) . . . . ?
C79 C78 C81 C82 -84.0(3) . . . . ?
C80 C75 C76 C77 1.1(3) . . . . ?
C81 C78 C79 C80 178.7(2) . . . . ?
C81 C82 C83 O9 -5.1(3) . . . . ?
C81 C82 C83 C84 174.45(18) . . . . ?
C81 C82 C87 C86 -173.74(19) . . . . ?
C81 C82 C87 O10A -7.1(8) . . . . ?
C82 C83 C84 C85 -0.3(3) . . . . ?
C82 C83 C84 O9A -174.9(4) . . . . ?
C82 C87 O10A C89A 168.0(14) . . . . ?
C83 C82 C87 C86 1.0(3) . . . . ?
C83 C82 C87 O10A 167.7(7) . . . . ?
C83 C84 C85 C86 0.2(3) . . . . ?
C83 C84 C85 C90 -177.07(18) . . . . ?
C83 C84 O9A C88A -3.2(12) . . . . ?
C84 C85 C86 O10 -178.22(18) . . . . ?
C84 C85 C86 C87 0.5(3) . . . . ?
C84 C85 C90 C91 85.7(3) . . . . ?
C85 C84 O9A C88A -177.5(11) . . . . ?
C85 C86 C87 C82 -1.1(3) . . . . ?
C85 C86 C87 O10A -172.3(5) . . . . ?
C85 C90 C91 C92 153.4(2) . . . . ?
C85 C90 C91 C96 -27.5(4) . . . . ?
C86 C85 C90 C91 -91.6(3) . . . . ?
C86 C87 O10A C89A -23.5(16) . . . . ?
C87 C82 C83 O9 -179.87(19) . . . . ?
C87 C82 C83 C84 -0.3(3) . . . . ?
C88 O9 C83 C82 168.6(3) . . . . ?
C88 O9 C83 C84 -10.9(4) . . . . ?
C89 O10 C86 C85 172.5(3) . . . . ?
C89 O10 C86 C87 -6.2(4) . . . . ?
C90 C85 C86 O10 -1.0(3) . . . . ?
C90 C85 C86 C87 177.73(19) . . . . ?
C90 C91 C92 O12 1.9(3) . . . . ?
C90 C91 C92 C93 -177.9(2) . . . . ?
C90 C91 C96 C95 -179.2(2) . . . . ?
C91 C92 C93 C94 -2.7(3) . . . . ?
C92 C91 C96 C95 -0.2(4) . . . . ?
C92 C93 C94 C95 -0.6(3) . . . . ?
C92 C93 C94 C99 178.32(19) . . . . ?
C93 C94 C95 O11 -177.38(19) . . . . ?
C93 C94 C95 C96 3.4(3) . . . . ?
C93 C94 C99 C100 -114.0(2) . . . . ?
C94 C95 C96 C91 -3.1(4) . . . . ?
C94 C99 C100 C101 58.1(3) . . . . ?
C94 C99 C100 C105 -121.3(2) . . . . ?
C95 C94 C99 C100 64.8(3) . . . . ?
C96 C91 C92 O12 -177.2(2) . . . . ?
C96 C91 C92 C93 3.0(3) . . . . ?
C97 O12 C92 C91 177.4(2) . . . . ?
C97 O12 C92 C93 -2.8(3) . . . . ?
C98 O11 C95 C94 177.9(2) . . . . ?
C98 O11 C95 C96 -2.8(3) . . . . ?
C99 C94 C95 O11 3.7(3) . . . . ?
C99 C94 C95 C96 -175.5(2) . . . . ?
C99 C100 C101 C102 -177.8(2) . . . . ?
C99 C100 C105 C104 177.7(2) . . . . ?
C100 C101 C102 C103 -0.1(4) . . . . ?
C101 C100 C105 C104 -1.7(4) . . . . ?
C101 C102 C103 C42 174.5(2) . . . . ?
C101 C102 C103 C104 -1.2(3) . . . . ?
C102 C103 C104 C105 1.0(3) . . . . ?
C103 C42 C43 C38 175.59(15) . . . . ?
C103 C104 C105 C100 0.4(4) . . . . ?
C105 C100 C101 C102 1.6(3) . . . . ?
C106 C107 C108 C109 -0.9(3) . . . . ?
C106 C107 C108 C113 176.7(2) . . . . ?
C107 C106 C111 C110 -0.5(3) . . . . ?
C107 C108 C109 C110 1.7(3) . . . . ?
C108 C109 C110 C111 -1.9(3) . . . . ?
C108 C109 C110 C114 175.0(2) . . . . ?
C109 C110 C111 C106 1.3(3) . . . . ?
C111 C106 C107 C108 0.3(3) . . . . ?
C112 C106 C107 C108 -178.0(2) . . . . ?
C112 C106 C111 C110 177.8(2) . . . . ?
C113 C108 C109 C110 -175.9(2) . . . . ?
C114 C110 C111 C106 -175.6(2) . . . . ?
O9A C84 C85 C86 174.2(4) . . . . ?
O9A C84 C85 C90 -3.1(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.743 0.000 0.000 1498.2 296.7 ?
2 0.284 0.801 0.600 17.9 0.0 ?
3 0.716 0.199 0.400 17.9 0.0 ?
