#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570873.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_1570873
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C35 H38 O'
_chemical_formula_sum            'C35 H38 O'
_chemical_formula_weight         474.65
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.519(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6293(12)
_cell_length_b                   12.4614(17)
_cell_length_c                   26.146(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      2.26
_cell_volume                     2802.8(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20821
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.563
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_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    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0553
_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)+(0.0539P)²+1.4106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4484
_reflns_number_total             5698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           mo_190719c
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_database_code               1570873
_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   0.993
_shelx_estimated_absorpt_t_min   0.990
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C1AA \\sim C10-C21A
 with sigma of 0.02
 C1AA-C34A \\sim C21A-C34
 with sigma of 0.02
 C1AA-C33A \\sim C21A-C33
 with sigma of 0.02
 C1AA-C32A \\sim C21A-C32
 with sigma of 0.02
 C10-C34A \\sim C10-C34
 with sigma of 0.04
 C10-C33A \\sim C10-C33
 with sigma of 0.04
 C10-C32A \\sim C10-C32
 with sigma of 0.04
 C34A-C33A \\sim C34-C33
 with sigma of 0.04
 C34A-C32A \\sim C34-C32
 with sigma of 0.04
 C33A-C32A \\sim C33-C32
 with sigma of 0.04
 C28-C31A \\sim C28-C31
 with sigma of 0.02
 C28-C29A \\sim C28-C29
 with sigma of 0.02
 C28-C30A \\sim C28-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C33A) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C21A)=1-FVAR(1)
 Sof(C1AA)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C33A)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C11(H11), C5(H5), C15(H15), C21(H21), C19(H19), C16(H16),
 C25(H25), C23(H23), C22(H22), C17(H17), C18(H18), C24(H24)
5.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C31A(H31A,H31B,H31C), C29A(H29A,
 H29B,H29C), C30A(H30A,H30B,H30C), C34A(H34A,H34B,H34C), C33A(H33A,H33B,H33C),
 C32A(H32A,H32B,H32C), C32(H32D,H32E,H32F), C34(H34D,H34E,H34F), C33(H33D,H33E,
 H33F), C29(H29D,H29E,H29F), C31(H31D,H31E,H31F), C30(H30D,H30E,H30F)
;
_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 -0.00484(12) 0.26510(9) 0.24730(4) 0.0352(3) Uani 1 1 d . . . . .
C13 C -0.08127(17) 0.29488(12) 0.28956(6) 0.0284(3) Uani 1 1 d . . . . .
C6 C -0.20753(18) 0.34783(13) 0.19085(6) 0.0312(3) Uani 1 1 d . . . . .
C8 C -0.21647(17) 0.35533(12) 0.28607(6) 0.0296(3) Uani 1 1 d . . . . .
C1 C -0.07260(17) 0.28713(12) 0.19872(6) 0.0298(3) Uani 1 1 d . . . . .
C12 C -0.01324(18) 0.25938(13) 0.33722(6) 0.0316(3) Uani 1 1 d . . . . .
C7 C -0.28977(17) 0.39584(13) 0.23481(6) 0.0314(3) Uani 1 1 d . . . . .
C9 C -0.28210(19) 0.38275(13) 0.33141(6) 0.0355(4) Uani 1 1 d . . . . .
H9 H -0.372038 0.424153 0.329300 0.043 Uiso 1 1 calc R U . . .
C10 C -0.2190(2) 0.35092(14) 0.37951(6) 0.0378(4) Uani 1 1 d D . . . .
C3 C -0.0583(2) 0.26977(14) 0.10804(6) 0.0387(4) Uani 1 1 d . . . . .
H3 H -0.008694 0.242920 0.080431 0.046 Uiso 1 1 calc R U . . .
C14 C 0.15156(19) 0.18243(13) 0.16381(6) 0.0348(4) Uani 1 1 d . . . . .
C11 C -0.0848(2) 0.28832(14) 0.38099(6) 0.0384(4) Uani 1 1 d . . . . .
H11 H -0.041257 0.264855 0.412690 0.046 Uiso 1 1 calc R U . . .
C2 C 0.00503(18) 0.24713(13) 0.15757(6) 0.0329(3) Uani 1 1 d . . . . .
C4 C -0.1924(2) 0.33073(14) 0.09804(6) 0.0388(4) Uani 1 1 d . . . . .
C5 C -0.26434(19) 0.36820(14) 0.14011(6) 0.0375(4) Uani 1 1 d . . . . .
H5 H -0.354520 0.408746 0.134386 0.045 Uiso 1 1 calc R U . . .
C20 C 0.12937(19) 0.19128(13) 0.34195(6) 0.0342(4) Uani 1 1 d . . . . .
C15 C 0.1754(2) 0.10165(14) 0.20028(7) 0.0422(4) Uani 1 1 d . . . . .
H15 H 0.101890 0.089929 0.223840 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1278(2) 0.09466(15) 0.36796(7) 0.0459(4) Uani 1 1 d . . . . .
H21 H 0.037332 0.072548 0.382008 0.055 Uiso 1 1 calc R U . . .
C28 C -0.2542(2) 0.36003(17) 0.04314(7) 0.0488(5) Uani 1 1 d D . . . .
C27 C -0.46353(19) 0.36490(17) 0.22886(7) 0.0455(4) Uani 1 1 d . . . . .
H27A H -0.510587 0.394134 0.197403 0.068 Uiso 1 1 calc R U . . .
H27B H -0.514781 0.393164 0.257236 0.068 Uiso 1 1 calc R U . . .
H27C H -0.473261 0.288155 0.228256 0.068 Uiso 1 1 calc R U . . .
C1AA C -0.2873(8) 0.3829(6) 0.4303(3) 0.048(3) Uani 0.644(15) 1 d D . P A 1
C26 C -0.2729(2) 0.51927(14) 0.23316(7) 0.0440(4) Uani 1 1 d . . . . .
H26A H -0.164638 0.538004 0.235780 0.066 Uiso 1 1 calc R U . . .
H26B H -0.322090 0.550484 0.261283 0.066 Uiso 1 1 calc R U . . .
H26C H -0.321428 0.545963 0.201380 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2657(2) 0.19894(16) 0.12998(7) 0.0482(5) Uani 1 1 d . . . . .
H19 H 0.253027 0.253323 0.105653 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3078(2) 0.03850(16) 0.20182(8) 0.0515(5) Uani 1 1 d . . . . .
H16 H 0.321949 -0.015535 0.226281 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2667(2) 0.22189(17) 0.32233(8) 0.0528(5) Uani 1 1 d . . . . .
H25 H 0.270728 0.286424 0.304628 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3943(3) 0.06178(18) 0.35371(8) 0.0575(5) Uani 1 1 d . . . . .
H23 H 0.482106 0.018346 0.357371 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2591(3) 0.03036(17) 0.37336(8) 0.0575(5) Uani 1 1 d . . . . .
H22 H 0.255370 -0.034844 0.390520 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4186(2) 0.05480(18) 0.16760(9) 0.0581(6) Uani 1 1 d . . . . .
H17 H 0.506523 0.011514 0.168566 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3981(3) 0.13576(19) 0.13190(9) 0.0611(6) Uani 1 1 d . . . . .
H18 H 0.473325 0.148063 0.109001 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3986(2) 0.1582(2) 0.32855(9) 0.0619(6) Uani 1 1 d . . . . .
H24 H 0.490358 0.180924 0.315592 0.074 Uiso 1 1 calc R U . . .
C31A C -0.1681(7) 0.3090(5) 0.00226(13) 0.081(2) Uani 0.621(7) 1 d D . P B 1
H31A H -0.170942 0.232409 0.005987 0.122 Uiso 0.621(7) 1 calc R U P B 1
H31B H -0.062097 0.333034 0.005280 0.122 Uiso 0.621(7) 1 calc R U P B 1
H31C H -0.215933 0.328729 -0.030799 0.122 Uiso 0.621(7) 1 calc R U P B 1
C29A C -0.2325(5) 0.4861(3) 0.03712(15) 0.0640(13) Uani 0.621(7) 1 d D . P B 1
H29A H -0.266727 0.507222 0.002764 0.096 Uiso 0.621(7) 1 calc R U P B 1
H29B H -0.124692 0.504198 0.043996 0.096 Uiso 0.621(7) 1 calc R U P B 1
H29C H -0.292838 0.522901 0.060954 0.096 Uiso 0.621(7) 1 calc R U P B 1
C30A C -0.4271(6) 0.3397(5) 0.0357(3) 0.0723(17) Uani 0.621(7) 1 d D U P B 1
H30A H -0.478535 0.377949 0.061352 0.108 Uiso 0.621(7) 1 calc R U P B 1
H30B H -0.446820 0.264274 0.038706 0.108 Uiso 0.621(7) 1 calc R U P B 1
H30C H -0.465716 0.364070 0.002241 0.108 Uiso 0.621(7) 1 calc R U P B 1
C34A C -0.3174(10) 0.2822(6) 0.4603(3) 0.084(2) Uani 0.644(15) 1 d D . P A 1
H34A H -0.393729 0.239044 0.441128 0.126 Uiso 0.644(15) 1 calc R U P A 1
H34B H -0.355024 0.301357 0.492641 0.126 Uiso 0.644(15) 1 calc R U P A 1
H34C H -0.222543 0.242197 0.466085 0.126 Uiso 0.644(15) 1 calc R U P A 1
C33A C -0.4384(10) 0.4448(8) 0.4209(3) 0.088(3) Uani 0.644(15) 1 d D U P A 1
H33A H -0.418298 0.512238 0.404932 0.132 Uiso 0.644(15) 1 calc R U P A 1
H33B H -0.482119 0.457528 0.453014 0.132 Uiso 0.644(15) 1 calc R U P A 1
H33C H -0.510277 0.403914 0.398838 0.132 Uiso 0.644(15) 1 calc R U P A 1
C32A C -0.1659(8) 0.4506(8) 0.4611(3) 0.090(3) Uani 0.644(15) 1 d D . P A 1
H32A H -0.071231 0.410426 0.466770 0.135 Uiso 0.644(15) 1 calc R U P A 1
H32B H -0.203591 0.469304 0.493513 0.135 Uiso 0.644(15) 1 calc R U P A 1
H32C H -0.146476 0.514877 0.442365 0.135 Uiso 0.644(15) 1 calc R U P A 1
C32 C -0.241(3) 0.5072(10) 0.4387(6) 0.106(6) Uani 0.356(15) 1 d D . P A 2
H32D H -0.278336 0.553681 0.411240 0.160 Uiso 0.356(15) 1 calc R U P A 2
H32E H -0.129057 0.510141 0.442546 0.160 Uiso 0.356(15) 1 calc R U P A 2
H32F H -0.281502 0.530026 0.470038 0.160 Uiso 0.356(15) 1 calc R U P A 2
C34 C -0.251(2) 0.3235(16) 0.4743(4) 0.109(7) Uani 0.356(15) 1 d D . P A 2
H34D H -0.141985 0.330961 0.484333 0.164 Uiso 0.356(15) 1 calc R U P A 2
H34E H -0.274187 0.249516 0.466886 0.164 Uiso 0.356(15) 1 calc R U P A 2
H34F H -0.310093 0.347343 0.501751 0.164 Uiso 0.356(15) 1 calc R U P A 2
C33 C -0.4710(14) 0.3910(18) 0.4184(5) 0.100(5) Uani 0.356(15) 1 d D U P A 2
H33D H -0.514371 0.402157 0.450687 0.150 Uiso 0.356(15) 1 calc R U P A 2
H33E H -0.505627 0.323168 0.404336 0.150 Uiso 0.356(15) 1 calc R U P A 2
H33F H -0.504540 0.447457 0.395099 0.150 Uiso 0.356(15) 1 calc R U P A 2
C21A C -0.2930(16) 0.3914(11) 0.4265(5) 0.054(5) Uani 0.356(15) 1 d D . P A 2
C29 C -0.1336(12) 0.4275(8) 0.0207(3) 0.094(4) Uani 0.379(7) 1 d D . P B 2
H29D H -0.159835 0.436337 -0.015401 0.141 Uiso 0.379(7) 1 calc R U P B 2
H29E H -0.034168 0.392984 0.026059 0.141 Uiso 0.379(7) 1 calc R U P B 2
H29F H -0.129264 0.496495 0.037084 0.141 Uiso 0.379(7) 1 calc R U P B 2
C31 C -0.2591(10) 0.2493(7) 0.0097(3) 0.070(2) Uani 0.379(7) 1 d D . P B 2
H31D H -0.338527 0.202976 0.020923 0.104 Uiso 0.379(7) 1 calc R U P B 2
H31E H -0.160200 0.213982 0.014378 0.104 Uiso 0.379(7) 1 calc R U P B 2
H31F H -0.281609 0.265952 -0.026007 0.104 Uiso 0.379(7) 1 calc R U P B 2
C30 C -0.4142(13) 0.4000(12) 0.0377(5) 0.109(5) Uani 0.379(7) 1 d D U P B 2
H30D H -0.449058 0.403903 0.001928 0.163 Uiso 0.379(7) 1 calc R U P B 2
H30E H -0.418181 0.470091 0.052699 0.163 Uiso 0.379(7) 1 calc R U P B 2
H30F H -0.480255 0.352066 0.054777 0.163 Uiso 0.379(7) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C13 O1 C1 119.16(12) . . ?
O1 C13 C8 123.09(13) . . ?
O1 C13 C12 115.59(13) . . ?
C8 C13 C12 121.32(14) . . ?
C1 C6 C7 122.52(13) . . ?
C1 C6 C5 117.73(14) . . ?
C5 C6 C7 119.69(14) . . ?
C13 C8 C7 121.83(13) . . ?
C13 C8 C9 118.23(14) . . ?
C9 C8 C7 119.88(14) . . ?
O1 C1 C6 122.17(13) . . ?
O1 C1 C2 116.15(13) . . ?
C6 C1 C2 121.66(14) . . ?
C13 C12 C20 122.44(14) . . ?
C11 C12 C13 117.78(14) . . ?
C11 C12 C20 119.77(14) . . ?
C6 C7 C8 110.42(12) . . ?
C6 C7 C27 109.45(13) . . ?
C6 C7 C26 108.64(13) . . ?
C8 C7 C27 109.80(13) . . ?
C8 C7 C26 108.72(13) . . ?
C27 C7 C26 109.79(14) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.88(15) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 116.77(15) . . ?
C9 C10 C1AA 123.8(3) . . ?
C9 C10 C21A 118.6(6) . . ?
C11 C10 C1AA 119.5(3) . . ?
C11 C10 C21A 124.5(6) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C4 C3 C2 122.97(15) . . ?
C15 C14 C2 122.85(15) . . ?
C19 C14 C2 119.05(15) . . ?
C19 C14 C15 117.99(15) . . ?
C12 C11 C10 122.98(15) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C1 C2 C14 123.91(14) . . ?
C3 C2 C1 117.67(14) . . ?
C3 C2 C14 118.42(14) . . ?
C3 C4 C28 121.86(15) . . ?
C5 C4 C3 116.92(15) . . ?
C5 C4 C28 121.16(15) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 123.03(15) . . ?
C4 C5 H5 118.5 . . ?
C21 C20 C12 119.71(15) . . ?
C25 C20 C12 122.56(15) . . ?
C25 C20 C21 117.71(16) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.55(17) . . ?
C16 C15 H15 119.7 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.88(19) . . ?
C22 C21 H21 119.6 . . ?
C4 C28 C29A 106.99(19) . . ?
C4 C28 C31 107.0(3) . . ?
C31A C28 C4 114.4(2) . . ?
C31A C28 C29A 106.3(3) . . ?
C31A C28 C30A 112.2(4) . . ?
C30A C28 C4 110.3(3) . . ?
C30A C28 C29A 106.0(3) . . ?
C29 C28 C4 107.4(3) . . ?
C29 C28 C31 104.8(5) . . ?
C30 C28 C4 115.3(5) . . ?
C30 C28 C29 116.8(7) . . ?
C30 C28 C31 104.5(6) . . ?
C7 C27 H27A 109.5 . . ?
C7 C27 H27B 109.5 . . ?
C7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34A C1AA C10 108.9(5) . . ?
C34A C1AA C33A 109.0(6) . . ?
C34A C1AA C32A 109.0(6) . . ?
C33A C1AA C10 111.8(6) . . ?
C33A C1AA C32A 110.4(6) . . ?
C32A C1AA C10 107.6(4) . . ?
C7 C26 H26A 109.5 . . ?
C7 C26 H26B 109.5 . . ?
C7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.10(18) . . ?
C18 C19 H19 119.4 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.74(18) . . ?
C17 C16 H16 119.6 . . ?
C20 C25 H25 119.4 . . ?
C20 C25 C24 121.23(19) . . ?
C24 C25 H25 119.4 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.12(19) . . ?
C24 C23 H23 120.4 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.72(19) . . ?
C23 C22 H22 119.6 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.41(18) . . ?
C18 C17 H17 120.3 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.18(19) . . ?
C17 C18 H18 119.9 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C1AA C34A H34A 109.5 . . ?
C1AA C34A H34B 109.5 . . ?
C1AA C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C1AA C33A H33A 109.5 . . ?
C1AA C33A H33B 109.5 . . ?
C1AA C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C1AA C32A H32A 109.5 . . ?
C1AA C32A H32B 109.5 . . ?
C1AA C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C21A C32 H32D 109.5 . . ?
C21A C32 H32E 109.5 . . ?
C21A C32 H32F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C21A C34 H34D 109.5 . . ?
C21A C34 H34E 109.5 . . ?
C21A C34 H34F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C21A C33 H33D 109.5 . . ?
C21A C33 H33E 109.5 . . ?
C21A C33 H33F 109.5 . . ?
C10 C21A C32 110.2(8) . . ?
C10 C21A C34 113.0(10) . . ?
C10 C21A C33 111.6(9) . . ?
C34 C21A C32 107.6(11) . . ?
C34 C21A C33 106.4(11) . . ?
C33 C21A C32 107.9(11) . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C31 H31D 109.5 . . ?
C28 C31 H31E 109.5 . . ?
C28 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C28 C30 H30D 109.5 . . ?
C28 C30 H30E 109.5 . . ?
C28 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 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 C13 1.3816(18) . ?
O1 C1 1.3833(17) . ?
C13 C8 1.386(2) . ?
C13 C12 1.406(2) . ?
C6 C1 1.390(2) . ?
C6 C7 1.520(2) . ?
C6 C5 1.401(2) . ?
C8 C7 1.522(2) . ?
C8 C9 1.396(2) . ?
C1 C2 1.403(2) . ?
C12 C11 1.390(2) . ?
C12 C20 1.492(2) . ?
C7 C27 1.544(2) . ?
C7 C26 1.546(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(2) . ?
C10 C11 1.394(2) . ?
C10 C1AA 1.548(5) . ?
C10 C21A 1.515(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.394(2) . ?
C3 C4 1.391(2) . ?
C14 C2 1.498(2) . ?
C14 C15 1.391(2) . ?
C14 C19 1.390(2) . ?
C11 H11 0.9300 . ?
C4 C5 1.386(2) . ?
C4 C28 1.536(2) . ?
C5 H5 0.9300 . ?
C20 C21 1.383(2) . ?
C20 C25 1.381(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C28 C31A 1.491(4) . ?
C28 C29A 1.591(4) . ?
C28 C30A 1.511(6) . ?
C28 C29 1.493(8) . ?
C28 C31 1.632(7) . ?
C28 C30 1.464(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1AA C34A 1.512(9) . ?
C1AA C33A 1.519(7) . ?
C1AA C32A 1.524(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.385(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.368(3) . ?
C23 C24 1.371(3) . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C32 C21A 1.538(13) . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C34 C21A 1.530(13) . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 0.9600 . ?
C33 C21A 1.535(13) . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C13 C8 C7 -1.3(2) . . . . ?
O1 C13 C8 C9 -178.66(14) . . . . ?
O1 C13 C12 C11 179.28(14) . . . . ?
O1 C13 C12 C20 -1.8(2) . . . . ?
O1 C1 C2 C3 -178.69(14) . . . . ?
O1 C1 C2 C14 1.0(2) . . . . ?
C13 O1 C1 C6 6.6(2) . . . . ?
C13 O1 C1 C2 -175.04(13) . . . . ?
C13 C8 C7 C6 7.8(2) . . . . ?
C13 C8 C7 C27 128.54(16) . . . . ?
C13 C8 C7 C26 -111.33(17) . . . . ?
C13 C8 C9 C10 -0.9(2) . . . . ?
C13 C12 C11 C10 -0.4(3) . . . . ?
C13 C12 C20 C21 -125.33(17) . . . . ?
C13 C12 C20 C25 56.4(2) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
C6 C1 C2 C14 179.30(15) . . . . ?
C8 C13 C12 C11 -1.0(2) . . . . ?
C8 C13 C12 C20 177.99(14) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C8 C9 C10 C1AA 178.3(4) . . . . ?
C8 C9 C10 C21A 175.8(6) . . . . ?
C1 O1 C13 C8 -6.4(2) . . . . ?
C1 O1 C13 C12 173.34(13) . . . . ?
C1 C6 C7 C8 -7.6(2) . . . . ?
C1 C6 C7 C27 -128.55(16) . . . . ?
C1 C6 C7 C26 111.58(17) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C12 C13 C8 C7 178.95(14) . . . . ?
C12 C13 C8 C9 1.6(2) . . . . ?
C12 C20 C21 C22 -179.35(17) . . . . ?
C12 C20 C25 C24 178.23(19) . . . . ?
C7 C6 C1 O1 0.8(2) . . . . ?
C7 C6 C1 C2 -177.40(15) . . . . ?
C7 C6 C5 C4 177.45(16) . . . . ?
C7 C8 C9 C10 -178.29(15) . . . . ?
C9 C8 C7 C6 -174.92(14) . . . . ?
C9 C8 C7 C27 -54.1(2) . . . . ?
C9 C8 C7 C26 65.98(19) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C9 C10 C1AA C34A 125.3(6) . . . . ?
C9 C10 C1AA C33A 4.8(8) . . . . ?
C9 C10 C1AA C32A -116.6(6) . . . . ?
C9 C10 C21A C32 -79.0(13) . . . . ?
C9 C10 C21A C34 160.6(12) . . . . ?
C9 C10 C21A C33 40.8(14) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C28 C31A 5.7(4) . . . . ?
C3 C4 C28 C29A -111.7(3) . . . . ?
C3 C4 C28 C30A 133.4(3) . . . . ?
C3 C4 C28 C29 -62.7(5) . . . . ?
C3 C4 C28 C31 49.4(4) . . . . ?
C3 C4 C28 C30 165.1(7) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C14 C19 C18 C17 0.1(3) . . . . ?
C11 C12 C20 C21 53.6(2) . . . . ?
C11 C12 C20 C25 -124.71(19) . . . . ?
C11 C10 C1AA C34A -55.9(7) . . . . ?
C11 C10 C1AA C33A -176.4(6) . . . . ?
C11 C10 C1AA C32A 62.1(7) . . . . ?
C11 C10 C21A C32 97.0(13) . . . . ?
C11 C10 C21A C34 -23.4(15) . . . . ?
C11 C10 C21A C33 -143.2(12) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C28 176.32(17) . . . . ?
C2 C14 C15 C16 174.87(17) . . . . ?
C2 C14 C19 C18 -175.28(19) . . . . ?
C4 C3 C2 C1 0.8(3) . . . . ?
C4 C3 C2 C14 -178.84(16) . . . . ?
C5 C6 C1 O1 178.18(14) . . . . ?
C5 C6 C1 C2 -0.1(2) . . . . ?
C5 C6 C7 C8 175.14(14) . . . . ?
C5 C6 C7 C27 54.2(2) . . . . ?
C5 C6 C7 C26 -65.72(19) . . . . ?
C5 C4 C28 C31A -177.2(4) . . . . ?
C5 C4 C28 C29A 65.3(3) . . . . ?
C5 C4 C28 C30A -49.5(4) . . . . ?
C5 C4 C28 C29 114.4(5) . . . . ?
C5 C4 C28 C31 -133.6(4) . . . . ?
C5 C4 C28 C30 -17.9(7) . . . . ?
C20 C12 C11 C10 -179.44(15) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C20 C25 C24 C23 1.2(4) . . . . ?
C15 C14 C2 C1 42.1(2) . . . . ?
C15 C14 C2 C3 -138.26(18) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C28 C4 C5 C6 -176.78(17) . . . . ?
C1AA C10 C11 C12 -177.7(4) . . . . ?
C19 C14 C2 C1 -141.72(18) . . . . ?
C19 C14 C2 C3 37.9(2) . . . . ?
C19 C14 C15 C16 -1.3(3) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C25 C20 C21 C22 -0.9(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C21A C10 C11 C12 -174.9(6) . . . . ?
