#------------------------------------------------------------------------------
#$Date: 2022-06-03 01:17:59 +0300 (Fri, 03 Jun 2022) $
#$Revision: 275752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567066.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_1567066
loop_
_publ_author_name
'Cao, Jiajun'
'Wu, Yitao'
'Li, Qi'
'Zhu, Weijie'
'Wang, Zeju'
'Liu, Yang'
'Jie, Kecheng'
'Zhu, Huangtianzhi'
'Huang, Feihe'
_publ_section_title
;
 Separation of pyrrolidine from tetrahydrofuran by pillar[6]arene-based
 nonporous adaptive crystals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02494B
_journal_year                    2022
_chemical_formula_moiety         'C55 H70 O10, 1.5(C4 H9 N)'
_chemical_formula_sum            'C61 H83.5 N1.5 O10'
_chemical_formula_weight         997.79
_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             2019-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.598(3)
_cell_angle_beta                 98.054(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   14.9616(5)
_cell_length_b                   16.3732(6)
_cell_length_c                   24.4025(10)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      52.828
_cell_measurement_theta_min      3.38
_cell_volume                     5568.9(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 0.957
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19009
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.145
_diffrn_reflns_theta_min         2.882
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 59905 reflections, Rint = 0.1067
 (23979 with I > 3sig(I), Rint = 0.0868)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         19009
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1809P)²+3.4346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2554
_refine_ls_wR_factor_ref         0.3027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12112
_reflns_number_total             19009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02494b2.cif
_cod_data_source_block           191111cjj_1
_cod_original_formula_sum        'C61 H83.50 N1.50 O10'
_cod_database_code               1567066
_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   0.976
_shelx_estimated_absorpt_t_min   0.938
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5714(17)
 0.4286(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H35C-H23
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N23 \\sim C119 \\sim C122 \\sim C120 \\sim C121: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C12(H12A,H12B), C17(H17A,H17B), C20(H20A,H20B),
 C23(H23A,H23B), C28(H28A,H28B), C31(H31A,H31B), C34(H34A,H34B), C39(H39A,H39B),
  C42(H42A,H42B), C45(H45A,H45B), C50(H50A,H50B), C53(H53A,H53B), C54(H54A,
 H54B), C60(H60A,H60B), C64(H64A,H64B), C67(H67A,H67B), C72(H72A,H72B),
 C75(H75A,H75B), C78(H78A,H78B), C83(H83A,H83B), C86(H86A,H86B), C89(H89A,H89B),
  C94(H94A,H94B), C97(H97A,H97B), C100(H10A,H10B), C105(H10F,H10G), C108(H10K,
 H10L), C109(H10M,H10N), C111(H11D,H11E), C112(H11F,H11G), C113(H11H,H11I),
 C114(H11J,H11K), C115(H11L,H11M), C116(H11N,H11O), C117(H11P,H11Q), C118(H11R,
 H11S), C119(H11T,H11U), C120(H12C,H12D), C121(H12E,H12F), C122(H12G,H12H)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C14(H14), C19(H19), C25(H25), C30(H30), C36(H36), C41(H41),
 C47(H47), C52(H52), C58(H58), C63(H63), C69(H69), C74(H74), C80(H80), C85(H85),
  C91(H91), C96(H96), C102(H102), C107(H107), N21(H21), N22(H22), N23(H23)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C46(H46A,
 H46B,H46C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C61(H61A,H61B,H61C),
 C68(H68A,H68B,H68C), C73(H73A,H73B,H73C), C79(H79A,H79B,H79C), C84(H84A,H84B,
 H84C), C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C101(H10C,H10D,H10E),
 C106(H10H,H10I,H10J), C110(H11A,H11B,H11C)
;
_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 -0.2733(3) 0.3041(3) 0.12712(16) 0.0351(9) Uani 1 1 d . . . . .
O2 O -0.4035(3) 0.5760(3) 0.05735(19) 0.0374(10) Uani 1 1 d . . . . .
O3 O -0.0676(3) 0.4759(2) 0.05369(18) 0.0346(9) Uani 1 1 d . . . . .
O4 O -0.1642(3) 0.8177(2) 0.12859(16) 0.0349(9) Uani 1 1 d . . . . .
O5 O 0.1117(3) 0.7056(3) 0.24612(18) 0.0415(11) Uani 1 1 d . . . . .
O6 O -0.1512(3) 0.9198(3) 0.34507(16) 0.0402(10) Uani 1 1 d . . . . .
O7 O 0.0043(3) 0.6856(3) 0.43284(19) 0.0411(10) Uani 1 1 d . . . . .
O8 O -0.3613(3) 0.7455(3) 0.41396(19) 0.0426(10) Uani 1 1 d . . . . .
O9 O -0.2283(3) 0.4341(3) 0.36617(17) 0.0437(11) Uani 1 1 d . . . . .
O10 O -0.5084(3) 0.5329(3) 0.23097(18) 0.0405(10) Uani 1 1 d . . . . .
C1 C -0.3030(4) 0.3725(3) 0.1094(2) 0.0303(13) Uani 1 1 d . . . . .
C2 C -0.3807(4) 0.4110(3) 0.1319(2) 0.0277(12) Uani 1 1 d . . . . .
C3 C -0.4142(4) 0.4783(4) 0.1135(2) 0.0309(13) Uani 1 1 d . . . . .
H3 H -0.467226 0.504416 0.127222 0.037 Uiso 1 1 calc R . . . .
C4 C -0.3739(4) 0.5090(3) 0.0761(2) 0.0295(12) Uani 1 1 d . . . . .
C5 C -0.4900(4) 0.6086(4) 0.0698(3) 0.0342(14) Uani 1 1 d . . . . .
H5A H -0.489421 0.634626 0.112830 0.041 Uiso 1 1 calc R . . . .
H5B H -0.537445 0.561103 0.053826 0.041 Uiso 1 1 calc R . . . .
C6 C -0.5077(5) 0.6756(4) 0.0412(3) 0.0409(15) Uani 1 1 d . . . . .
H6A H -0.510102 0.648524 -0.001469 0.061 Uiso 1 1 calc GR . . . .
H6B H -0.459016 0.721073 0.056386 0.061 Uiso 1 1 calc GR . . . .
H6C H -0.565477 0.701270 0.049760 0.061 Uiso 1 1 calc GR . . . .
C7 C -0.2940(4) 0.4712(4) 0.0548(2) 0.0286(12) Uani 1 1 d . . . . .
C8 C -0.2629(4) 0.4030(3) 0.0716(2) 0.0315(13) Uani 1 1 d . . . . .
H8 H -0.211271 0.375396 0.056580 0.038 Uiso 1 1 calc R . . . .
C9 C -0.2453(4) 0.5072(4) 0.0171(2) 0.0334(12) Uani 1 1 d . . . . .
H9A H -0.213737 0.460185 -0.009160 0.040 Uiso 1 1 calc R . . . .
H9B H -0.289964 0.529227 -0.007853 0.040 Uiso 1 1 calc R . . . .
C10 C -0.1779(4) 0.5794(4) 0.0541(2) 0.0293(13) Uani 1 1 d . . . . .
C11 C -0.0889(4) 0.5623(4) 0.0737(2) 0.0297(13) Uani 1 1 d . . . . .
C12 C 0.0231(4) 0.4539(4) 0.0684(3) 0.0350(14) Uani 1 1 d . . . . .
H12A H 0.038956 0.469659 0.111596 0.042 Uiso 1 1 calc R . . . .
H12B H 0.066095 0.485563 0.054406 0.042 Uiso 1 1 calc R . . . .
C13 C 0.0277(5) 0.3587(4) 0.0393(3) 0.0399(15) Uani 1 1 d . . . . .
H13A H 0.007821 0.343376 -0.003060 0.060 Uiso 1 1 calc GR . . . .
H13B H -0.011738 0.328013 0.055655 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.090072 0.341978 0.046145 0.060 Uiso 1 1 calc GR . . . .
C14 C -0.0301(4) 0.6290(4) 0.1120(2) 0.0294(12) Uani 1 1 d . . . . .
H14 H 0.029022 0.616089 0.125658 0.035 Uiso 1 1 calc R . . . .
C15 C -0.0558(4) 0.7137(3) 0.1307(2) 0.0266(12) Uani 1 1 d . . . . .
C16 C -0.1420(4) 0.7313(4) 0.1094(2) 0.0314(13) Uani 1 1 d . . . . .
C17 C -0.2473(4) 0.8396(4) 0.1022(3) 0.0356(14) Uani 1 1 d . . . . .
H17A H -0.298744 0.811043 0.111379 0.043 Uiso 1 1 calc R . . . .
H17B H -0.249977 0.820117 0.058913 0.043 Uiso 1 1 calc R . . . .
C18 C -0.2517(5) 0.9368(4) 0.1268(3) 0.0433(16) Uani 1 1 d . . . . .
H18A H -0.201881 0.964218 0.116014 0.065 Uiso 1 1 calc GR . . . .
H18B H -0.246703 0.955433 0.169725 0.065 Uiso 1 1 calc GR . . . .
H18C H -0.309447 0.954020 0.110607 0.065 Uiso 1 1 calc GR . . . .
C19 C -0.2020(4) 0.6645(3) 0.0724(2) 0.0280(12) Uani 1 1 d . . . . .
H19 H -0.261212 0.677774 0.059285 0.034 Uiso 1 1 calc R . . . .
C20 C 0.0080(4) 0.7843(4) 0.1745(2) 0.0307(13) Uani 1 1 d . . . . .
H20A H -0.001422 0.838721 0.165737 0.037 Uiso 1 1 calc R . . . .
H20B H 0.070872 0.768208 0.169517 0.037 Uiso 1 1 calc R . . . .
C21 C -0.0036(4) 0.8008(4) 0.2377(2) 0.0322(13) Uani 1 1 d . . . . .
C22 C 0.0470(4) 0.7604(4) 0.2720(3) 0.0369(14) Uani 1 1 d . . . . .
C23 C 0.1402(7) 0.6399(6) 0.2679(4) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.087147 0.608301 0.272834 0.094 Uiso 1 1 calc R . . . .
H23B H 0.178104 0.665278 0.306840 0.094 Uiso 1 1 calc R . . . .
C24 C 0.1929(6) 0.5792(5) 0.2263(4) 0.068(2) Uani 1 1 d . . . . .
H24A H 0.168705 0.575488 0.185987 0.102 Uiso 1 1 calc GR . . . .
H24B H 0.188622 0.521633 0.229931 0.102 Uiso 1 1 calc GR . . . .
H24C H 0.256377 0.600459 0.235244 0.102 Uiso 1 1 calc GR . . . .
C25 C 0.0348(4) 0.7749(4) 0.3299(3) 0.0358(14) Uani 1 1 d . . . . .
H25 H 0.072182 0.747896 0.352902 0.043 Uiso 1 1 calc R . . . .
C26 C -0.0325(4) 0.8293(4) 0.3546(2) 0.0294(12) Uani 1 1 d . . . . .
C27 C -0.0846(4) 0.8687(4) 0.3197(3) 0.0319(13) Uani 1 1 d . . . . .
C28 C -0.2295(5) 0.9308(5) 0.3063(3) 0.0520(18) Uani 1 1 d . . . . .
H28A H -0.209872 0.959514 0.279874 0.062 Uiso 1 1 calc R . . . .
H28B H -0.271344 0.969078 0.330150 0.062 Uiso 1 1 calc R . . . .
C29 C -0.2783(5) 0.8461(6) 0.2702(3) 0.064(2) Uani 1 1 d . . . . .
H29A H -0.241046 0.812331 0.241321 0.097 Uiso 1 1 calc GR . . . .
H29B H -0.335744 0.856855 0.249598 0.097 Uiso 1 1 calc GR . . . .
H29C H -0.289988 0.813695 0.295860 0.097 Uiso 1 1 calc GR . . . .
C30 C -0.0693(4) 0.8555(4) 0.2626(2) 0.0324(13) Uani 1 1 d . . . . .
H30 H -0.104473 0.884455 0.239936 0.039 Uiso 1 1 calc R . . . .
C31 C -0.0460(4) 0.8430(4) 0.4174(2) 0.0348(13) Uani 1 1 d . . . . .
H31A H -0.067048 0.902217 0.434884 0.042 Uiso 1 1 calc R . . . .
H31B H 0.012844 0.839271 0.440406 0.042 Uiso 1 1 calc R . . . .
C32 C -0.1136(4) 0.7777(4) 0.4224(2) 0.0312(13) Uani 1 1 d . . . . .
C33 C -0.0883(4) 0.6995(4) 0.4293(2) 0.0314(13) Uani 1 1 d . . . . .
C34 C 0.0317(4) 0.6043(4) 0.4369(3) 0.0461(16) Uani 1 1 d . . . . .
H34A H -0.004207 0.556378 0.405225 0.055 Uiso 1 1 calc R . . . .
H34B H 0.021478 0.600557 0.475225 0.055 Uiso 1 1 calc R . . . .
C35 C 0.1305(5) 0.5965(6) 0.4313(4) 0.070(2) Uani 1 1 d . . . . .
H35A H 0.144517 0.622524 0.402502 0.105 Uiso 1 1 calc GR . . . .
H35B H 0.144400 0.535062 0.418091 0.105 Uiso 1 1 calc GR . . . .
H35C H 0.166827 0.626798 0.469519 0.105 Uiso 1 1 calc DGR . . . .
C36 C -0.1511(4) 0.6398(4) 0.4312(2) 0.0334(13) Uani 1 1 d . . . . .
H36 H -0.131822 0.587446 0.436651 0.040 Uiso 1 1 calc R . . . .
C37 C -0.2436(4) 0.6554(4) 0.4250(2) 0.0322(13) Uani 1 1 d . . . . .
C38 C -0.2681(4) 0.7329(4) 0.4193(2) 0.0310(12) Uani 1 1 d . . . . .
C39 C -0.3897(4) 0.8298(4) 0.4202(3) 0.0420(15) Uani 1 1 d . . . . .
H39A H -0.374751 0.847570 0.387396 0.050 Uiso 1 1 calc R . . . .
H39B H -0.359588 0.872077 0.457727 0.050 Uiso 1 1 calc R . . . .
C40 C -0.4919(5) 0.8261(5) 0.4193(3) 0.0542(18) Uani 1 1 d . . . . .
H40A H -0.521254 0.788931 0.380436 0.081 Uiso 1 1 calc GR . . . .
H40B H -0.514086 0.884777 0.427883 0.081 Uiso 1 1 calc GR . . . .
H40C H -0.506023 0.802318 0.449190 0.081 Uiso 1 1 calc GR . . . .
C41 C -0.2051(4) 0.7935(4) 0.4180(2) 0.0361(14) Uani 1 1 d . . . . .
H41 H -0.224468 0.846744 0.414082 0.043 Uiso 1 1 calc R . . . .
C42 C -0.3122(4) 0.5862(4) 0.4216(2) 0.0349(13) Uani 1 1 d . . . . .
H42A H -0.364994 0.613764 0.439430 0.042 Uiso 1 1 calc R . . . .
H42B H -0.285461 0.549957 0.444409 0.042 Uiso 1 1 calc R . . . .
C43 C -0.3431(4) 0.5293(4) 0.3585(2) 0.0324(13) Uani 1 1 d . . . . .
C44 C -0.3011(4) 0.4544(4) 0.3311(2) 0.0334(13) Uani 1 1 d . . . . .
C45 C -0.1904(5) 0.3529(5) 0.3448(3) 0.0500(17) Uani 1 1 d . . . . .
H45A H -0.161825 0.348992 0.309808 0.060 Uiso 1 1 calc R . . . .
H45B H -0.237862 0.305675 0.333318 0.060 Uiso 1 1 calc R . . . .
C46 C -0.1203(6) 0.3448(6) 0.3936(3) 0.069(2) Uani 1 1 d . . . . .
H46A H -0.093922 0.287927 0.380473 0.104 Uiso 1 1 calc GR . . . .
H46B H -0.149006 0.350522 0.428349 0.104 Uiso 1 1 calc GR . . . .
H46C H -0.072621 0.390638 0.403614 0.104 Uiso 1 1 calc GR . . . .
C47 C -0.3265(4) 0.4065(4) 0.2719(2) 0.0320(13) Uani 1 1 d . . . . .
H47 H -0.296047 0.355685 0.254079 0.038 Uiso 1 1 calc R . . . .
C48 C -0.3968(4) 0.4329(4) 0.2387(2) 0.0323(13) Uani 1 1 d . . . . .
C49 C -0.4384(4) 0.5087(4) 0.2658(2) 0.0336(13) Uani 1 1 d . . . . .
C50 C -0.5307(5) 0.6218(4) 0.2498(3) 0.0493(18) Uani 1 1 d . . . . .
H50A H -0.549798 0.636811 0.289088 0.059 Uiso 1 1 calc R . . . .
H50B H -0.582905 0.628917 0.222289 0.059 Uiso 1 1 calc R . . . .
C51 C -0.4569(6) 0.6835(5) 0.2532(3) 0.065(2) Uani 1 1 d . . . . .
H51A H -0.440242 0.672035 0.213984 0.097 Uiso 1 1 calc GR . . . .
H51B H -0.404378 0.676599 0.279937 0.097 Uiso 1 1 calc GR . . . .
H51C H -0.476842 0.742886 0.268032 0.097 Uiso 1 1 calc GR . . . .
C52 C -0.4136(4) 0.5544(4) 0.3251(3) 0.0356(14) Uani 1 1 d . . . . .
H52 H -0.445458 0.603969 0.343375 0.043 Uiso 1 1 calc R . . . .
C53 C -0.4252(4) 0.3805(4) 0.1733(2) 0.0314(13) Uani 1 1 d . . . . .
H53A H -0.411304 0.319110 0.166780 0.038 Uiso 1 1 calc R . . . .
H53B H -0.491476 0.382558 0.163677 0.038 Uiso 1 1 calc R . . . .
C54 C -0.2013(4) 0.2561(4) 0.0989(3) 0.0399(15) Uani 1 1 d . . . . .
H54A H -0.146268 0.294520 0.107593 0.048 Uiso 1 1 calc R . . . .
H54B H -0.219736 0.232903 0.055699 0.048 Uiso 1 1 calc R . . . .
C55 C -0.1833(5) 0.1837(4) 0.1223(3) 0.0475(17) Uani 1 1 d . . . . .
H55A H -0.134314 0.150153 0.104281 0.071 Uiso 1 1 calc GR . . . .
H55B H -0.238017 0.145901 0.113052 0.071 Uiso 1 1 calc GR . . . .
H55C H -0.165530 0.207529 0.165080 0.071 Uiso 1 1 calc GR . . . .
O11 O -0.6645(3) -0.1889(3) 0.12866(16) 0.0362(9) Uani 1 1 d . . . . .
O12 O -0.5678(3) 0.0781(3) 0.05404(18) 0.0369(10) Uani 1 1 d . . . . .
O13 O -0.9038(3) -0.0186(2) 0.05750(18) 0.0377(10) Uani 1 1 d . . . . .
O14 O -0.7717(3) 0.3227(2) 0.12730(17) 0.0350(9) Uani 1 1 d . . . . .
O15 O -1.0078(3) 0.1978(3) 0.23107(17) 0.0390(10) Uani 1 1 d . . . . .
O16 O -0.7298(3) 0.4326(3) 0.36603(16) 0.0424(10) Uani 1 1 d . . . . .
O17 O -0.8606(3) 0.1683(3) 0.41392(18) 0.0390(10) Uani 1 1 d . . . . .
O18 O -0.4960(3) 0.2468(3) 0.43280(18) 0.0398(10) Uani 1 1 d . . . . .
O19 O -0.6509(3) -0.0751(3) 0.34520(17) 0.0425(10) Uani 1 1 d . . . . .
O20 O -0.3888(3) 0.0407(3) 0.24620(19) 0.0436(11) Uani 1 1 d . . . . .
C56 C -0.6420(4) -0.1220(3) 0.1097(2) 0.0314(13) Uani 1 1 d . . . . .
C57 C -0.5561(4) -0.0833(4) 0.1306(2) 0.0290(12) Uani 1 1 d . . . . .
C58 C -0.5301(4) -0.0169(4) 0.1116(2) 0.0299(12) Uani 1 1 d . . . . .
H58 H -0.470766 0.009205 0.124628 0.036 Uiso 1 1 calc R . . . .
C59 C -0.5898(4) 0.0115(3) 0.0737(2) 0.0276(12) Uani 1 1 d . . . . .
C60 C -0.4774(4) 0.1134(4) 0.0682(3) 0.0371(14) Uani 1 1 d . . . . .
H60A H -0.435258 0.067241 0.053391 0.045 Uiso 1 1 calc R . . . .
H60B H -0.460692 0.139859 0.111393 0.045 Uiso 1 1 calc R . . . .
C61 C -0.4728(5) 0.1806(4) 0.0397(3) 0.0399(15) Uani 1 1 d . . . . .
H61A H -0.486950 0.153066 -0.003129 0.060 Uiso 1 1 calc GR . . . .
H61B H -0.411825 0.208206 0.049886 0.060 Uiso 1 1 calc GR . . . .
H61C H -0.516646 0.224488 0.053472 0.060 Uiso 1 1 calc GR . . . .
C62 C -0.6764(4) -0.0251(4) 0.0544(2) 0.0317(13) Uani 1 1 d . . . . .
C63 C -0.7024(4) -0.0923(3) 0.0722(2) 0.0283(12) Uani 1 1 d . . . . .
H63 H -0.761736 -0.118483 0.058809 0.034 Uiso 1 1 calc R . . . .
C64 C -0.7459(4) 0.0103(4) 0.0170(2) 0.0324(12) Uani 1 1 d . . . . .
H64A H -0.715024 0.031493 -0.009315 0.039 Uiso 1 1 calc R . . . .
H64B H -0.790223 -0.037071 -0.007860 0.039 Uiso 1 1 calc R . . . .
C65 C -0.7953(4) 0.0836(4) 0.0550(2) 0.0301(13) Uani 1 1 d . . . . .
C66 C -0.8732(4) 0.0665(4) 0.0761(2) 0.0289(12) Uani 1 1 d . . . . .
C67 C -0.9887(4) -0.0390(4) 0.0702(3) 0.0363(14) Uani 1 1 d . . . . .
H67A H -1.036627 -0.007447 0.054661 0.044 Uiso 1 1 calc R . . . .
H67B H -0.987474 -0.022342 0.113266 0.044 Uiso 1 1 calc R . . . .
C68 C -1.0065(5) -0.1349(4) 0.0413(3) 0.0409(15) Uani 1 1 d . . . . .
H68A H -1.005507 -0.150693 -0.001021 0.061 Uiso 1 1 calc GR . . . .
H68B H -1.065944 -0.151480 0.047983 0.061 Uiso 1 1 calc GR . . . .
H68C H -0.959810 -0.165274 0.058109 0.061 Uiso 1 1 calc GR . . . .
C69 C -0.9136(4) 0.1355(4) 0.1137(2) 0.0313(13) Uani 1 1 d . . . . .
H69 H -0.966825 0.123563 0.127404 0.038 Uiso 1 1 calc R . . . .
C70 C -0.8797(4) 0.2210(4) 0.1320(2) 0.0327(13) Uani 1 1 d . . . . .
C71 C -0.8046(4) 0.2362(4) 0.1092(2) 0.0316(13) Uani 1 1 d . . . . .
C72 C -0.7014(4) 0.3424(4) 0.0994(3) 0.0381(15) Uani 1 1 d . . . . .
H72A H -0.719948 0.322087 0.056235 0.046 Uiso 1 1 calc R . . . .
H72B H -0.646131 0.312917 0.108111 0.046 Uiso 1 1 calc R . . . .
C73 C -0.6832(5) 0.4382(4) 0.1223(3) 0.0456(16) Uani 1 1 d . . . . .
H73A H -0.631515 0.453001 0.106283 0.068 Uiso 1 1 calc GR . . . .
H73B H -0.669693 0.458143 0.165361 0.068 Uiso 1 1 calc GR . . . .
H73C H -0.736610 0.466419 0.110468 0.068 Uiso 1 1 calc GR . . . .
C74 C -0.7621(4) 0.1695(4) 0.0713(2) 0.0305(13) Uani 1 1 d . . . . .
H74 H -0.710552 0.182509 0.056382 0.037 Uiso 1 1 calc R . . . .
C75 C -0.9255(4) 0.2929(4) 0.1736(2) 0.0328(13) Uani 1 1 d . . . . .
H75A H -0.991653 0.280312 0.164062 0.039 Uiso 1 1 calc R . . . .
H75B H -0.912600 0.347938 0.167015 0.039 Uiso 1 1 calc R . . . .
C76 C -0.8965(4) 0.3057(4) 0.2383(2) 0.0284(12) Uani 1 1 d . . . . .
C77 C -0.9389(4) 0.2573(4) 0.2651(2) 0.0324(13) Uani 1 1 d . . . . .
C78 C -1.0316(5) 0.1287(4) 0.2494(3) 0.0457(17) Uani 1 1 d . . . . .
H78A H -1.084061 0.094660 0.221742 0.055 Uiso 1 1 calc R . . . .
H78B H -1.050631 0.152936 0.288711 0.055 Uiso 1 1 calc R . . . .
C79 C -0.9562(6) 0.0686(5) 0.2525(3) 0.063(2) Uani 1 1 d . . . . .
H79A H -0.932881 0.048611 0.214813 0.094 Uiso 1 1 calc GR . . . .
H79B H -0.979134 0.018462 0.260651 0.094 Uiso 1 1 calc GR . . . .
H79C H -0.907427 0.099586 0.283915 0.094 Uiso 1 1 calc GR . . . .
C80 C -0.9131(4) 0.2704(4) 0.3255(2) 0.0324(13) Uani 1 1 d . . . . .
H80 H -0.943688 0.237932 0.343654 0.039 Uiso 1 1 calc R . . . .
C81 C -0.8432(4) 0.3302(4) 0.3587(2) 0.0316(13) Uani 1 1 d . . . . .
C82 C -0.7998(4) 0.3762(4) 0.3315(2) 0.0327(13) Uani 1 1 d . . . . .
C83 C -0.6897(5) 0.4916(5) 0.3447(3) 0.0506(18) Uani 1 1 d . . . . .
H83A H -0.736468 0.526582 0.331533 0.061 Uiso 1 1 calc R . . . .
H83B H -0.659242 0.459764 0.310789 0.061 Uiso 1 1 calc R . . . .
C84 C -0.6221(6) 0.5497(6) 0.3938(3) 0.068(2) Uani 1 1 d . . . . .
H84A H -0.601095 0.597608 0.382509 0.101 Uiso 1 1 calc GR . . . .
H84B H -0.570590 0.516246 0.401705 0.101 Uiso 1 1 calc GR . . . .
H84C H -0.650614 0.573131 0.429356 0.101 Uiso 1 1 calc GR . . . .
C85 C -0.8263(4) 0.3655(4) 0.2720(2) 0.0336(13) Uani 1 1 d . . . . .
H85 H -0.796339 0.399158 0.254391 0.040 Uiso 1 1 calc R . . . .
C86 C -0.8123(4) 0.3365(4) 0.4220(2) 0.0389(14) Uani 1 1 d . . . . .
H86A H -0.785885 0.395598 0.444794 0.047 Uiso 1 1 calc R . . . .
H86B H -0.864930 0.326296 0.439740 0.047 Uiso 1 1 calc R . . . .
C87 C -0.7425(4) 0.2705(4) 0.4255(2) 0.0330(13) Uani 1 1 d . . . . .
C88 C -0.7691(4) 0.1858(4) 0.4193(2) 0.0332(13) Uani 1 1 d . . . . .
C89 C -0.8905(4) 0.0906(4) 0.4210(3) 0.0397(15) Uani 1 1 d . . . . .
H89A H -0.861150 0.086816 0.458928 0.048 Uiso 1 1 calc R . . . .
H89B H -0.875307 0.039405 0.388777 0.048 Uiso 1 1 calc R . . . .
C90 C -0.9914(5) 0.0937(5) 0.4194(3) 0.0520(18) Uani 1 1 d . . . . .
H90A H -1.019061 0.102956 0.383257 0.078 Uiso 1 1 calc GR . . . .
H90B H -1.005277 0.141520 0.453595 0.078 Uiso 1 1 calc GR . . . .
H90C H -1.015649 0.038750 0.420490 0.078 Uiso 1 1 calc GR . . . .
C91 C -0.7049(4) 0.1245(4) 0.4184(2) 0.0334(13) Uani 1 1 d . . . . .
H91 H -0.723911 0.067449 0.415045 0.040 Uiso 1 1 calc R . . . .
C92 C -0.6152(4) 0.1442(4) 0.4222(2) 0.0317(13) Uani 1 1 d . . . . .
C93 C -0.5878(4) 0.2299(4) 0.4291(2) 0.0347(14) Uani 1 1 d . . . . .
C94 C -0.4671(5) 0.3327(4) 0.4374(3) 0.0473(17) Uani 1 1 d . . . . .
H94A H -0.478124 0.374537 0.475593 0.057 Uiso 1 1 calc R . . . .
H94B H -0.502448 0.349274 0.405619 0.057 Uiso 1 1 calc R . . . .
C95 C -0.3708(5) 0.3359(5) 0.4328(4) 0.065(2) Uani 1 1 d . . . . .
H95A H -0.360644 0.296936 0.393979 0.098 Uiso 1 1 calc GR . . . .
H95B H -0.336205 0.317473 0.463403 0.098 Uiso 1 1 calc GR . . . .
H95C H -0.350998 0.395343 0.437789 0.098 Uiso 1 1 calc GR . . . .
C96 C -0.6513(4) 0.2913(4) 0.4312(2) 0.0344(14) Uani 1 1 d . . . . .
H96 H -0.632104 0.349228 0.436820 0.041 Uiso 1 1 calc R . . . .
C97 C -0.5453(4) 0.0747(4) 0.4180(2) 0.0354(14) Uani 1 1 d . . . . .
H97A H -0.564898 0.033210 0.436051 0.042 Uiso 1 1 calc R . . . .
H97B H -0.486616 0.102768 0.440561 0.042 Uiso 1 1 calc R . . . .
C98 C -0.5325(4) 0.0249(4) 0.3543(2) 0.0356(14) Uani 1 1 d . . . . .
C99 C -0.5848(4) -0.0481(4) 0.3201(3) 0.0319(13) Uani 1 1 d . . . . .
C100 C -0.7272(5) -0.1258(5) 0.3069(3) 0.0534(19) Uani 1 1 d . . . . .
H10A H -0.767918 -0.142089 0.330629 0.064 Uiso 1 1 calc R . . . .
H10B H -0.706274 -0.179903 0.280074 0.064 Uiso 1 1 calc R . . . .
C101 C -0.7795(5) -0.0771(6) 0.2707(3) 0.063(2) Uani 1 1 d . . . . .
H10C H -0.742537 -0.068773 0.242695 0.095 Uiso 1 1 calc GR . . . .
H10D H -0.794439 -0.020486 0.296848 0.095 Uiso 1 1 calc GR . . . .
H10E H -0.835388 -0.110760 0.249144 0.095 Uiso 1 1 calc GR . . . .
C102 C -0.5696(4) -0.0932(4) 0.2625(2) 0.0316(13) Uani 1 1 d . . . . .
H102 H -0.604578 -0.145075 0.240065 0.038 Uiso 1 1 calc R . . . .
C103 C -0.5044(4) -0.0632(4) 0.2377(2) 0.0314(13) Uani 1 1 d . . . . .
C104 C -0.4527(4) 0.0120(4) 0.2718(2) 0.0324(13) Uani 1 1 d . . . . .
C105 C -0.3585(7) 0.1281(5) 0.2685(4) 0.075(3) Uani 1 1 d . . . . .
H10F H -0.319587 0.140392 0.306913 0.090 Uiso 1 1 calc R . . . .
H10G H -0.410740 0.165544 0.274380 0.090 Uiso 1 1 calc R . . . .
C106 C -0.3064(6) 0.1468(5) 0.2260(3) 0.064(2) Uani 1 1 d . . . . .
H10H H -0.342387 0.126933 0.186716 0.096 Uiso 1 1 calc GR . . . .
H10I H -0.249934 0.116426 0.224990 0.096 Uiso 1 1 calc GR . . . .
H10J H -0.292669 0.209465 0.238319 0.096 Uiso 1 1 calc GR . . . .
C107 C -0.4652(4) 0.0543(4) 0.3301(2) 0.0339(13) Uani 1 1 d . . . . .
H107 H -0.427383 0.103795 0.353609 0.041 Uiso 1 1 calc R . . . .
C108 C -0.4916(4) -0.1111(4) 0.1741(2) 0.0298(13) Uani 1 1 d . . . . .
H10K H -0.428687 -0.099965 0.169252 0.036 Uiso 1 1 calc R . . . .
H10L H -0.501186 -0.174286 0.165402 0.036 Uiso 1 1 calc R . . . .
C109 C -0.7472(4) -0.2375(4) 0.1017(3) 0.0378(15) Uani 1 1 d . . . . .
H10M H -0.748736 -0.262156 0.058556 0.045 Uiso 1 1 calc R . . . .
H10N H -0.798946 -0.199930 0.110002 0.045 Uiso 1 1 calc R . . . .
C110 C -0.7519(5) -0.3088(4) 0.1271(3) 0.0443(16) Uani 1 1 d . . . . .
H11A H -0.806297 -0.346338 0.107657 0.067 Uiso 1 1 calc GR . . . .
H11B H -0.754405 -0.283522 0.169356 0.067 Uiso 1 1 calc GR . . . .
H11C H -0.698280 -0.343102 0.120864 0.067 Uiso 1 1 calc GR . . . .
N21 N -0.1062(7) 0.5420(5) 0.2928(3) 0.100(3) Uani 1 1 d . . . . .
H21 H -0.080280 0.548302 0.328759 0.120 Uiso 1 1 calc R . . . .
C111 C -0.1711(7) 0.5989(6) 0.2721(3) 0.077(3) Uani 1 1 d . . . . .
H11D H -0.233441 0.585079 0.276591 0.093 Uiso 1 1 calc R . . . .
H11E H -0.155192 0.660739 0.295256 0.093 Uiso 1 1 calc R . . . .
C112 C -0.1643(6) 0.5821(6) 0.2104(3) 0.075(3) Uani 1 1 d . . . . .
H11F H -0.144806 0.635845 0.204397 0.090 Uiso 1 1 calc R . . . .
H11G H -0.223485 0.560530 0.185712 0.090 Uiso 1 1 calc R . . . .
C113 C -0.0961(6) 0.5152(5) 0.1947(3) 0.060(2) Uani 1 1 d . . . . .
H11H H -0.112797 0.475194 0.153820 0.072 Uiso 1 1 calc R . . . .
H11I H -0.035493 0.542727 0.198720 0.072 Uiso 1 1 calc R . . . .
C114 C -0.0968(7) 0.4702(6) 0.2351(4) 0.081(3) Uani 1 1 d . . . . .
H11J H -0.039923 0.440217 0.238697 0.098 Uiso 1 1 calc R . . . .
H11K H -0.148438 0.427003 0.223000 0.098 Uiso 1 1 calc R . . . .
N22 N -0.5961(6) 0.1792(5) 0.1948(3) 0.085(2) Uani 1 1 d . . . . .
H22 H -0.562847 0.160744 0.166385 0.102 Uiso 1 1 calc R . . . .
C115 C -0.6629(7) 0.1287(6) 0.2109(4) 0.080(3) Uani 1 1 d . . . . .
H11L H -0.722110 0.124527 0.185980 0.096 Uiso 1 1 calc R . . . .
H11M H -0.642756 0.069321 0.205507 0.096 Uiso 1 1 calc R . . . .
C116 C -0.6707(6) 0.1741(5) 0.2724(3) 0.063(2) Uani 1 1 d . . . . .
H11N H -0.654321 0.136168 0.296046 0.076 Uiso 1 1 calc R . . . .
H11O H -0.733359 0.191734 0.276522 0.076 Uiso 1 1 calc R . . . .
C117 C -0.6074(6) 0.2517(5) 0.2925(3) 0.069(2) Uani 1 1 d . . . . .
H11P H -0.548622 0.240475 0.312272 0.083 Uiso 1 1 calc R . . . .
H11Q H -0.633172 0.302533 0.319492 0.083 Uiso 1 1 calc R . . . .
C118 C -0.5976(8) 0.2649(6) 0.2357(4) 0.086(3) Uani 1 1 d . . . . .
H11R H -0.649189 0.295681 0.223267 0.103 Uiso 1 1 calc R . . . .
H11S H -0.540809 0.298695 0.239503 0.103 Uiso 1 1 calc R . . . .
N23 N 0.2270(10) 0.8011(7) 0.5062(5) 0.150(3) Uani 1 1 d . U . . .
H23 H 0.202026 0.751608 0.504710 0.180 Uiso 1 1 calc DR . . . .
C119 C 0.2367(11) 0.8676(8) 0.5502(5) 0.119(3) Uani 1 1 d . U . . .
H11T H 0.290106 0.863776 0.578025 0.143 Uiso 1 1 calc R . . . .
H11U H 0.182797 0.873760 0.570367 0.143 Uiso 1 1 calc R . . . .
C120 C 0.2488(9) 0.9427(7) 0.5319(4) 0.104(3) Uani 1 1 d . U . . .
H12C H 0.305242 0.976562 0.553708 0.125 Uiso 1 1 calc R . . . .
H12D H 0.197453 0.980939 0.540100 0.125 Uiso 1 1 calc R . . . .
C121 C 0.2532(9) 0.9097(6) 0.4679(4) 0.100(3) Uani 1 1 d . U . . .
H12E H 0.197107 0.920597 0.445178 0.120 Uiso 1 1 calc R . . . .
H12F H 0.305448 0.937153 0.458687 0.120 Uiso 1 1 calc R . . . .
C122 C 0.2639(11) 0.8158(7) 0.4550(6) 0.127(3) Uani 1 1 d . U . . .
H12G H 0.328070 0.801305 0.454781 0.152 Uiso 1 1 calc R . . . .
H12H H 0.228155 0.781275 0.416862 0.152 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
C1 O1 C54 116.5(4) . . ?
C4 O2 C5 117.9(4) . . ?
C11 O3 C12 118.8(4) . . ?
C16 O4 C17 117.7(4) . . ?
C22 O5 C23 119.0(5) . . ?
C27 O6 C28 117.8(4) . . ?
C33 O7 C34 116.9(5) . . ?
C38 O8 C39 118.0(5) . . ?
C44 O9 C45 118.8(5) . . ?
C49 O10 C50 117.4(5) . . ?
O1 C1 C2 115.2(5) . . ?
O1 C1 C8 124.7(5) . . ?
C8 C1 C2 120.1(5) . . ?
C1 C2 C53 121.6(5) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 C53 121.6(5) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(5) . . ?
C4 C3 H3 118.5 . . ?
O2 C4 C3 125.3(5) . . ?
O2 C4 C7 115.0(5) . . ?
C3 C4 C7 119.8(5) . . ?
O2 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
O2 C5 C6 106.6(5) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 C9 120.8(5) . . ?
C8 C7 C4 117.0(5) . . ?
C8 C7 C9 122.2(5) . . ?
C1 C8 H8 118.4 . . ?
C7 C8 C1 123.2(6) . . ?
C7 C8 H8 118.4 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C7 111.4(4) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C11 C10 C9 121.3(5) . . ?
C19 C10 C9 121.1(5) . . ?
C19 C10 C11 117.5(5) . . ?
O3 C11 C10 115.3(5) . . ?
O3 C11 C14 124.2(5) . . ?
C14 C11 C10 120.4(5) . . ?
O3 C12 H12A 110.3 . . ?
O3 C12 H12B 110.3 . . ?
O3 C12 C13 107.3(5) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14 119.3 . . ?
C15 C14 C11 121.3(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 C20 120.2(5) . . ?
C16 C15 C20 121.4(5) . . ?
O4 C16 C15 116.3(5) . . ?
C19 C16 O4 123.2(5) . . ?
C19 C16 C15 120.5(5) . . ?
O4 C17 H17A 110.3 . . ?
O4 C17 H17B 110.3 . . ?
O4 C17 C18 107.3(5) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 C16 121.8(5) . . ?
C10 C19 H19 119.1 . . ?
C16 C19 H19 119.1 . . ?
C15 C20 H20A 108.8 . . ?
C15 C20 H20B 108.8 . . ?
C15 C20 C21 113.9(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C22 C21 C20 122.0(5) . . ?
C22 C21 C30 117.7(5) . . ?
C30 C21 C20 120.2(5) . . ?
O5 C22 C25 121.7(5) . . ?
C21 C22 O5 116.7(5) . . ?
C21 C22 C25 121.6(6) . . ?
O5 C23 H23A 109.9 . . ?
O5 C23 H23B 109.9 . . ?
O5 C23 C24 109.1(6) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25 119.8 . . ?
C22 C25 C26 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C31 119.8(5) . . ?
C27 C26 C25 117.8(5) . . ?
C27 C26 C31 122.4(5) . . ?
O6 C27 C26 116.1(5) . . ?
O6 C27 C30 123.2(5) . . ?
C26 C27 C30 120.7(5) . . ?
O6 C28 H28A 109.2 . . ?
O6 C28 H28B 109.2 . . ?
O6 C28 C29 112.0(6) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30 119.2 . . ?
C27 C30 C21 121.6(5) . . ?
C27 C30 H30 119.2 . . ?
C26 C31 H31A 108.9 . . ?
C26 C31 H31B 108.9 . . ?
C26 C31 C32 113.4(5) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C33 C32 C31 122.6(5) . . ?
C41 C32 C31 120.0(5) . . ?
C41 C32 C33 117.4(5) . . ?
C32 C33 O7 115.6(5) . . ?
C36 C33 O7 122.9(5) . . ?
C36 C33 C32 121.5(5) . . ?
O7 C34 H34A 109.9 . . ?
O7 C34 H34B 109.9 . . ?
O7 C34 C35 108.9(6) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36 119.7 . . ?
C33 C36 C37 120.6(6) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C42 120.1(5) . . ?
C38 C37 C36 117.7(5) . . ?
C38 C37 C42 122.1(5) . . ?
C37 C38 O8 115.3(5) . . ?
C37 C38 C41 121.8(5) . . ?
C41 C38 O8 122.9(5) . . ?
O8 C39 H39A 110.5 . . ?
O8 C39 H39B 110.5 . . ?
O8 C39 C40 106.4(6) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C41 H41 119.5 . . ?
C38 C41 C32 121.0(5) . . ?
C38 C41 H41 119.5 . . ?
C37 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
C37 C42 C43 111.1(4) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C44 C43 C42 122.7(5) . . ?
C44 C43 C52 117.7(5) . . ?
C52 C43 C42 119.5(5) . . ?
C43 C44 O9 115.2(5) . . ?
C43 C44 C47 121.6(5) . . ?
C47 C44 O9 123.0(5) . . ?
O9 C45 H45A 110.2 . . ?
O9 C45 H45B 110.2 . . ?
O9 C45 C46 107.5(6) . . ?
H45A C45 H45B 108.5 . . ?
C46 C45 H45A 110.2 . . ?
C46 C45 H45B 110.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47 119.9 . . ?
C44 C47 C48 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C53 120.4(5) . . ?
C49 C48 C47 118.4(5) . . ?
C49 C48 C53 121.1(5) . . ?
C48 C49 O10 116.6(5) . . ?
C52 C49 O10 122.7(5) . . ?
C52 C49 C48 120.6(6) . . ?
O10 C50 H50A 108.6 . . ?
O10 C50 H50B 108.6 . . ?
O10 C50 C51 114.7(6) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C52 H52 119.3 . . ?
C49 C52 C43 121.4(6) . . ?
C49 C52 H52 119.3 . . ?
C2 C53 C48 114.8(5) . . ?
C2 C53 H53A 108.6 . . ?
C2 C53 H53B 108.6 . . ?
C48 C53 H53A 108.6 . . ?
C48 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
O1 C54 H54A 110.2 . . ?
O1 C54 H54B 110.2 . . ?
O1 C54 C55 107.4(5) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O11 C109 117.8(5) . . ?
C59 O12 C60 118.9(4) . . ?
C66 O13 C67 119.0(5) . . ?
C71 O14 C72 117.8(4) . . ?
C77 O15 C78 119.2(5) . . ?
C82 O16 C83 120.2(5) . . ?
C88 O17 C89 118.8(5) . . ?
C93 O18 C94 117.4(5) . . ?
C99 O19 C100 117.9(4) . . ?
C104 O20 C105 119.5(5) . . ?
O11 C56 C57 116.8(5) . . ?
O11 C56 C63 122.8(5) . . ?
C57 C56 C63 120.4(5) . . ?
C56 C57 C58 118.6(5) . . ?
C56 C57 C108 121.1(5) . . ?
C58 C57 C108 120.3(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(5) . . ?
C59 C58 H58 119.6 . . ?
O12 C59 C58 123.2(5) . . ?
C62 C59 O12 116.2(5) . . ?
C62 C59 C58 120.7(5) . . ?
O12 C60 H60A 110.3 . . ?
O12 C60 H60B 110.3 . . ?
O12 C60 C61 107.1(5) . . ?
H60A C60 H60B 108.5 . . ?
C61 C60 H60A 110.3 . . ?
C61 C60 H60B 110.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 C63 119.0(5) . . ?
C59 C62 C64 121.6(5) . . ?
C63 C62 C64 119.3(5) . . ?
C56 C63 H63 119.7 . . ?
C62 C63 C56 120.5(5) . . ?
C62 C63 H63 119.7 . . ?
C62 C64 H64A 109.3 . . ?
C62 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 C62 111.4(4) . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C66 C65 C64 120.7(5) . . ?
C74 C65 C64 120.4(5) . . ?
C74 C65 C66 118.8(5) . . ?
O13 C66 C65 116.2(5) . . ?
O13 C66 C69 125.0(5) . . ?
C69 C66 C65 118.8(5) . . ?
O13 C67 H67A 110.3 . . ?
O13 C67 H67B 110.3 . . ?
O13 C67 C68 106.9(5) . . ?
H67A C67 H67B 108.6 . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69 118.5 . . ?
C70 C69 C66 123.1(6) . . ?
C70 C69 H69 118.5 . . ?
C69 C70 C75 120.7(5) . . ?
C71 C70 C69 116.8(5) . . ?
C71 C70 C75 122.5(5) . . ?
C70 C71 O14 116.3(5) . . ?
C70 C71 C74 122.3(5) . . ?
C74 C71 O14 121.3(5) . . ?
O14 C72 H72A 110.1 . . ?
O14 C72 H72B 110.1 . . ?
O14 C72 C73 107.9(5) . . ?
H72A C72 H72B 108.4 . . ?
C73 C72 H72A 110.1 . . ?
C73 C72 H72B 110.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C65 C74 H74 120.0 . . ?
C71 C74 C65 120.1(5) . . ?
C71 C74 H74 120.0 . . ?
C70 C75 H75A 108.7 . . ?
C70 C75 H75B 108.7 . . ?
C70 C75 C76 114.4(5) . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C77 C76 C75 120.4(5) . . ?
C77 C76 C85 118.4(5) . . ?
C85 C76 C75 121.1(5) . . ?
O15 C77 C80 121.8(5) . . ?
C76 C77 O15 117.8(5) . . ?
C76 C77 C80 120.4(5) . . ?
O15 C78 H78A 108.8 . . ?
O15 C78 H78B 108.8 . . ?
O15 C78 C79 113.6(6) . . ?
H78A C78 H78B 107.7 . . ?
C79 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80 119.6 . . ?
C81 C80 C77 120.8(5) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 C86 119.0(5) . . ?
C82 C81 C80 118.6(5) . . ?
C82 C81 C86 122.2(5) . . ?
O16 C82 C85 122.7(5) . . ?
C81 C82 O16 116.1(5) . . ?
C81 C82 C85 121.2(5) . . ?
O16 C83 H83A 110.1 . . ?
O16 C83 H83B 110.1 . . ?
O16 C83 C84 107.9(6) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.1 . . ?
C84 C83 H83B 110.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C76 C85 C82 120.6(5) . . ?
C76 C85 H85 119.7 . . ?
C82 C85 H85 119.7 . . ?
C81 C86 H86A 109.4 . . ?
C81 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 C81 111.1(5) . . ?
C87 C86 H86A 109.4 . . ?
C87 C86 H86B 109.4 . . ?
C88 C87 C86 120.7(6) . . ?
C96 C87 C86 120.8(5) . . ?
C96 C87 C88 118.4(6) . . ?
O17 C88 C87 116.3(5) . . ?
O17 C88 C91 123.5(5) . . ?
C91 C88 C87 120.2(5) . . ?
O17 C89 H89A 110.3 . . ?
O17 C89 H89B 110.3 . . ?
O17 C89 C90 106.9(5) . . ?
H89A C89 H89B 108.6 . . ?
C90 C89 H89A 110.3 . . ?
C90 C89 H89B 110.3 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91 119.2 . . ?
C92 C91 C88 121.5(6) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 C93 118.6(6) . . ?
C91 C92 C97 121.1(5) . . ?
C93 C92 C97 120.3(5) . . ?
O18 C93 C92 116.5(5) . . ?
C96 C93 O18 123.5(5) . . ?
C96 C93 C92 119.9(6) . . ?
O18 C94 H94A 109.7 . . ?
O18 C94 H94B 109.7 . . ?
O18 C94 C95 110.0(6) . . ?
H94A C94 H94B 108.2 . . ?
C95 C94 H94A 109.7 . . ?
C95 C94 H94B 109.7 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C87 C96 H96 119.3 . . ?
C93 C96 C87 121.4(6) . . ?
C93 C96 H96 119.3 . . ?
C92 C97 H97A 109.1 . . ?
C92 C97 H97B 109.1 . . ?
C92 C97 C98 112.5(4) . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 H97A 109.1 . . ?
C98 C97 H97B 109.1 . . ?
C99 C98 C97 122.3(6) . . ?
C99 C98 C107 118.6(5) . . ?
C107 C98 C97 119.1(5) . . ?
O19 C99 C102 122.3(5) . . ?
C98 C99 O19 117.1(5) . . ?
C98 C99 C102 120.6(5) . . ?
O19 C100 H10A 109.2 . . ?
O19 C100 H10B 109.2 . . ?
O19 C100 C101 112.1(6) . . ?
H10A C100 H10B 107.9 . . ?
C101 C100 H10A 109.2 . . ?
C101 C100 H10B 109.2 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C99 C102 H102 119.5 . . ?
C103 C102 C99 121.0(5) . . ?
C103 C102 H102 119.5 . . ?
C102 C103 C104 118.5(5) . . ?
C102 C103 C108 120.2(5) . . ?
C104 C103 C108 121.2(5) . . ?
O20 C104 C103 117.4(5) . . ?
O20 C104 C107 122.3(5) . . ?
C103 C104 C107 120.2(5) . . ?
O20 C105 H10F 109.9 . . ?
O20 C105 H10G 109.9 . . ?
O20 C105 C106 109.0(6) . . ?
H10F C105 H10G 108.3 . . ?
C106 C105 H10F 109.9 . . ?
C106 C105 H10G 109.9 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
H10H C106 H10I 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C98 C107 C104 120.9(5) . . ?
C98 C107 H107 119.5 . . ?
C104 C107 H107 119.5 . . ?
C57 C108 C103 112.5(5) . . ?
C57 C108 H10K 109.1 . . ?
C57 C108 H10L 109.1 . . ?
C103 C108 H10K 109.1 . . ?
C103 C108 H10L 109.1 . . ?
H10K C108 H10L 107.8 . . ?
O11 C109 H10M 110.3 . . ?
O11 C109 H10N 110.3 . . ?
O11 C109 C110 106.9(5) . . ?
H10M C109 H10N 108.6 . . ?
C110 C109 H10M 110.3 . . ?
C110 C109 H10N 110.3 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C111 N21 H21 129.2 . . ?
C111 N21 C114 101.6(7) . . ?
C114 N21 H21 129.2 . . ?
N21 C111 H11D 110.3 . . ?
N21 C111 H11E 110.3 . . ?
H11D C111 H11E 108.6 . . ?
C112 C111 N21 106.9(7) . . ?
C112 C111 H11D 110.3 . . ?
C112 C111 H11E 110.3 . . ?
C111 C112 H11F 110.4 . . ?
C111 C112 H11G 110.4 . . ?
C111 C112 C113 106.4(7) . . ?
H11F C112 H11G 108.6 . . ?
C113 C112 H11F 110.4 . . ?
C113 C112 H11G 110.4 . . ?
C112 C113 H11H 110.8 . . ?
C112 C113 H11I 110.8 . . ?
H11H C113 H11I 108.8 . . ?
C114 C113 C112 105.0(7) . . ?
C114 C113 H11H 110.8 . . ?
C114 C113 H11I 110.7 . . ?
N21 C114 H11J 111.1 . . ?
N21 C114 H11K 111.1 . . ?
C113 C114 N21 103.5(7) . . ?
C113 C114 H11J 111.1 . . ?
C113 C114 H11K 111.1 . . ?
H11J C114 H11K 109.0 . . ?
C115 N22 H22 128.0 . . ?
C118 N22 H22 128.0 . . ?
C118 N22 C115 104.1(7) . . ?
N22 C115 H11L 110.3 . . ?
N22 C115 H11M 110.3 . . ?
H11L C115 H11M 108.6 . . ?
C116 C115 N22 107.0(7) . . ?
C116 C115 H11L 110.3 . . ?
C116 C115 H11M 110.3 . . ?
C115 C116 H11N 110.4 . . ?
C115 C116 H11O 110.4 . . ?
C115 C116 C117 106.6(7) . . ?
H11N C116 H11O 108.6 . . ?
C117 C116 H11N 110.4 . . ?
C117 C116 H11O 110.4 . . ?
C116 C117 H11P 111.4 . . ?
C116 C117 H11Q 111.4 . . ?
C116 C117 C118 102.0(7) . . ?
H11P C117 H11Q 109.2 . . ?
C118 C117 H11P 111.4 . . ?
C118 C117 H11Q 111.4 . . ?
N22 C118 C117 104.4(7) . . ?
N22 C118 H11R 110.9 . . ?
N22 C118 H11S 110.9 . . ?
C117 C118 H11R 110.9 . . ?
C117 C118 H11S 110.9 . . ?
H11R C118 H11S 108.9 . . ?
C119 N23 H23 124.3 . . ?
C119 N23 C122 111.4(11) . . ?
C122 N23 H23 124.3 . . ?
N23 C119 H11T 109.9 . . ?
N23 C119 H11U 109.9 . . ?
N23 C119 C120 109.0(10) . . ?
H11T C119 H11U 108.3 . . ?
C120 C119 H11T 109.9 . . ?
C120 C119 H11U 109.9 . . ?
C119 C120 H12C 110.2 . . ?
C119 C120 H12D 110.2 . . ?
C119 C120 C121 107.5(9) . . ?
H12C C120 H12D 108.5 . . ?
C121 C120 H12C 110.2 . . ?
C121 C120 H12D 110.2 . . ?
C120 C121 H12E 111.1 . . ?
C120 C121 H12F 111.1 . . ?
H12E C121 H12F 109.0 . . ?
C122 C121 C120 103.4(9) . . ?
C122 C121 H12E 111.1 . . ?
C122 C121 H12F 111.1 . . ?
N23 C122 H12G 111.4 . . ?
N23 C122 H12H 111.4 . . ?
C121 C122 N23 101.7(9) . . ?
C121 C122 H12G 111.4 . . ?
C121 C122 H12H 111.4 . . ?
H12G C122 H12H 109.3 . . ?
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 C1 1.382(7) . ?
O1 C54 1.447(7) . ?
O2 C4 1.376(6) . ?
O2 C5 1.433(7) . ?
O3 C11 1.386(7) . ?
O3 C12 1.432(7) . ?
O4 C16 1.389(7) . ?
O4 C17 1.421(7) . ?
O5 C22 1.390(7) . ?
O5 C23 1.394(8) . ?
O6 C27 1.380(7) . ?
O6 C28 1.450(7) . ?
O7 C33 1.399(7) . ?
O7 C34 1.424(7) . ?
O8 C38 1.403(7) . ?
O8 C39 1.410(7) . ?
O9 C44 1.399(7) . ?
O9 C45 1.407(8) . ?
O10 C49 1.397(7) . ?
O10 C50 1.427(7) . ?
C1 C2 1.414(8) . ?
C1 C8 1.388(8) . ?
C2 C3 1.392(8) . ?
C2 C53 1.497(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C4 C7 1.429(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.492(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.371(8) . ?
C7 C9 1.510(8) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.504(8) . ?
C10 C11 1.412(8) . ?
C10 C19 1.377(8) . ?
C11 C14 1.387(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.486(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C15 C16 1.389(8) . ?
C15 C20 1.508(8) . ?
C16 C19 1.389(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.507(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.509(8) . ?
C21 C22 1.381(8) . ?
C21 C30 1.392(8) . ?
C22 C25 1.389(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.480(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.409(8) . ?
C26 C27 1.389(8) . ?
C26 C31 1.514(7) . ?
C27 C30 1.390(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.494(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(8) . ?
C32 C33 1.392(8) . ?
C32 C41 1.389(8) . ?
C33 C36 1.371(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.404(9) . ?
C37 C38 1.369(8) . ?
C37 C42 1.502(8) . ?
C38 C41 1.380(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.528(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(8) . ?
C43 C44 1.383(8) . ?
C43 C52 1.389(8) . ?
C44 C47 1.390(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.515(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.395(8) . ?
C48 C49 1.389(8) . ?
C48 C53 1.533(8) . ?
C49 C52 1.384(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.471(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.489(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O11 C56 1.381(7) . ?
O11 C109 1.420(7) . ?
O12 C59 1.386(6) . ?
O12 C60 1.420(7) . ?
O13 C66 1.368(7) . ?
O13 C67 1.415(7) . ?
O14 C71 1.402(7) . ?
O14 C72 1.422(7) . ?
O15 C77 1.386(7) . ?
O15 C78 1.411(7) . ?
O16 C82 1.375(7) . ?
O16 C83 1.410(8) . ?
O17 C88 1.378(7) . ?
O17 C89 1.419(7) . ?
O18 C93 1.386(7) . ?
O18 C94 1.434(7) . ?
O19 C99 1.378(7) . ?
O19 C100 1.431(8) . ?
O20 C104 1.375(7) . ?
O20 C105 1.399(8) . ?
C56 C57 1.383(8) . ?
C56 C63 1.399(8) . ?
C57 C58 1.392(7) . ?
C57 C108 1.518(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(8) . ?
C59 C62 1.378(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.493(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.387(8) . ?
C62 C64 1.529(8) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.514(8) . ?
C65 C66 1.404(8) . ?
C65 C74 1.397(8) . ?
C66 C69 1.394(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.496(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.391(8) . ?
C70 C71 1.379(8) . ?
C70 C75 1.510(8) . ?
C71 C74 1.393(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.489(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.520(7) . ?
C76 C77 1.386(8) . ?
C76 C85 1.399(8) . ?
C77 C80 1.413(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.508(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.392(8) . ?
C81 C82 1.374(8) . ?
C81 C86 1.517(8) . ?
C82 C85 1.402(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.504(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.516(8) . ?
C87 C88 1.395(8) . ?
C87 C96 1.382(9) . ?
C88 C91 1.386(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.507(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91 0.9500 . ?
C91 C92 1.364(8) . ?
C92 C93 1.409(8) . ?
C92 C97 1.533(8) . ?
C93 C96 1.378(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.464(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.532(8) . ?
C98 C99 1.374(8) . ?
C98 C107 1.397(9) . ?
C99 C102 1.401(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.518(10) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 H102 0.9500 . ?
C102 C103 1.386(8) . ?
C103 C104 1.393(8) . ?
C103 C108 1.525(8) . ?
C104 C107 1.397(8) . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 C106 1.488(10) . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C107 H107 0.9500 . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C109 C110 1.500(8) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
N21 H21 0.8800 . ?
N21 C111 1.499(11) . ?
N21 C114 1.525(11) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C112 1.454(11) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 C113 1.489(11) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 C114 1.416(11) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
N22 H22 0.8800 . ?
N22 C115 1.473(11) . ?
N22 C118 1.425(11) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 C116 1.454(11) . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 C117 1.484(11) . ?
C117 H11P 0.9900 . ?
C117 H11Q 0.9900 . ?
C117 C118 1.498(11) . ?
C118 H11R 0.9900 . ?
C118 H11S 0.9900 . ?
N23 H23 0.8800 . ?
N23 C119 1.237(13) . ?
N23 C122 1.521(16) . ?
C119 H11T 0.9900 . ?
C119 H11U 0.9900 . ?
C119 C120 1.461(13) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C120 C121 1.483(12) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C121 C122 1.476(13) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5714(17)
2 0.4286(17)
