#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:23:19 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128555.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_4128555
loop_
_publ_author_name
'Zhou, Yujuan'
'Jie, Kecheng'
'Zhao, Run'
'Huang, Feihe'
_publ_section_title
;
 Cis-Trans Selectivity of Haloalkene Isomers in Nonporous
 Adaptive Pillararene Crystals.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11847
_journal_page_last               11851
_journal_paper_doi               10.1021/jacs.9b06188
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C66 H84 O12, 3(C4 Cl)'
_chemical_formula_sum            'C78 H102 Cl3 O12'
_chemical_formula_weight         1337.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 120.301(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.441(4)
_cell_length_b                   12.5644(18)
_cell_length_c                   25.776(4)
_cell_measurement_reflns_used    4666
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.977
_cell_measurement_theta_min      3.333
_cell_volume                     7393(2)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_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     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7058
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.842
_diffrn_reflns_theta_min         3.369
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5204
_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 95693 reflections, Rint = 0.0603
 (68649 with I > 3sig(I), Rint = 0.0581)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1292
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.2869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6298
_reflns_number_total             7058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b06188_si_004.cif
_cod_data_source_block           190319zyj_3_0m
_cod_database_code               4128555
_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   0.922
_shelx_estimated_absorpt_t_min   0.886
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.550(3)
 0.450(3)
2. 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
3. Restrained distances
 C38-C39 = C37-C38
 1.5 with sigma of 0.02
 C42-C40_$1
 1.5 with sigma of 0.02
 C34-C35
 1.5 with sigma of 0.02
 C36-C35
 1.5 with sigma of 0.02
 Cl1-C35
 2.8 with sigma of 0.02
 Cl1_$1-C36
 2.5 with sigma of 0.02
 C40-C41
 1.5 with sigma of 0.02
 C41-C42
 1.3 with sigma of 0.02
 Cl1_$1-C34_$1
 1.8 with sigma of 0.02
 C36-C34_$1
 1.5 with sigma of 0.02
 C36-C36_$1
 2.4 with sigma of 0.02
 Cl3-C40
 1.8 with sigma of 0.02
 Cl2-C37 = Cl2-C39
 2.5 with sigma of 0.02
 Cl3-C41
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Cl3 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Cl1 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C40 \\sim Cl3 \\sim C41 \\sim C42: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(Cl1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: Cl2(0.5) C37(0.5) C39(0.5) Cl1(0.5) C35(0.5) C36(0.5) Cl3(0.5)
 C41(0.5) C42(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B),
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C17(H17), C20(H20)
6.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.42619(15) 0.8330(3) 0.40883(17) 0.0377(9) Uani 1 1 d . . . . .
O2 O 0.55710(14) 0.4649(3) 0.45945(15) 0.0309(8) Uani 1 1 d . . . . .
O3 O 0.28110(16) 0.8398(3) 0.18437(15) 0.0351(8) Uani 1 1 d . . . . .
O4 O 0.33838(15) 0.4575(3) 0.30757(15) 0.0338(8) Uani 1 1 d . . . . .
O5 O 0.35920(15) 0.8384(3) 0.03716(16) 0.0334(8) Uani 1 1 d . . . . .
O6 O 0.27228(18) 0.4673(3) 0.07989(19) 0.0455(10) Uani 1 1 d . . . . .
C1 C 0.5533(2) 0.6509(4) 0.4685(2) 0.0273(10) Uani 1 1 d . . . . .
C2 C 0.5234(2) 0.5555(4) 0.4475(2) 0.0267(10) Uani 1 1 d . . . . .
C3 C 0.4634(2) 0.5534(4) 0.4179(2) 0.0281(10) Uani 1 1 d . . . . .
H3 H 0.443542 0.487197 0.404927 0.034 Uiso 1 1 calc R . . . .
C4 C 0.4313(2) 0.6462(4) 0.4065(2) 0.0278(10) Uani 1 1 d . . . . .
C5 C 0.4610(2) 0.7431(4) 0.4241(2) 0.0306(10) Uani 1 1 d . . . . .
C6 C 0.5213(2) 0.7448(4) 0.4558(2) 0.0292(10) Uani 1 1 d . . . . .
H6 H 0.541329 0.810890 0.469111 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3662(2) 0.6417(4) 0.3769(2) 0.0306(10) Uani 1 1 d . . . . .
H7A H 0.352400 0.702834 0.390620 0.037 Uiso 1 1 calc R . . . .
H7B H 0.354808 0.575644 0.389241 0.037 Uiso 1 1 calc R . . . .
C8 C 0.33667(19) 0.6445(4) 0.3090(2) 0.0269(10) Uani 1 1 d . . . . .
C9 C 0.3224(2) 0.5515(4) 0.2753(2) 0.0275(10) Uani 1 1 d . . . . .
C10 C 0.29232(19) 0.5547(4) 0.2131(2) 0.0284(10) Uani 1 1 d . . . . .
H10 H 0.281462 0.490232 0.190746 0.034 Uiso 1 1 calc R . . . .
C11 C 0.27784(19) 0.6524(4) 0.1829(2) 0.0260(9) Uani 1 1 d . . . . .
C12 C 0.2952(2) 0.7461(4) 0.2169(2) 0.0293(10) Uani 1 1 d . . . . .
C13 C 0.3230(2) 0.7415(4) 0.2789(2) 0.0283(10) Uani 1 1 d . . . . .
H13 H 0.333028 0.805709 0.301369 0.034 Uiso 1 1 calc R . . . .
C14 C 0.2440(2) 0.6558(4) 0.1152(2) 0.0318(10) Uani 1 1 d . . . . .
H14A H 0.220140 0.721531 0.102143 0.038 Uiso 1 1 calc R . . . .
H14B H 0.216793 0.594520 0.100166 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2819(2) 0.6529(4) 0.0863(2) 0.0287(10) Uani 1 1 d . . . . .
C16 C 0.2950(2) 0.5579(4) 0.0677(2) 0.0339(11) Uani 1 1 d . . . . .
C17 C 0.3269(2) 0.5580(4) 0.0378(2) 0.0311(10) Uani 1 1 d . . . . .
H17 H 0.334011 0.492444 0.024223 0.037 Uiso 1 1 calc R . . . .
C18 C 0.34853(19) 0.6517(4) 0.0276(2) 0.0283(10) Uani 1 1 d . . . . .
C19 C 0.3375(2) 0.7466(4) 0.0483(2) 0.0289(10) Uani 1 1 d . . . . .
C20 C 0.3044(2) 0.7474(4) 0.0772(2) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.297164 0.812955 0.090738 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3811(2) 0.6520(4) -0.0072(2) 0.0293(10) Uani 1 1 d . . . . .
H21A H 0.368751 0.588893 -0.033829 0.035 Uiso 1 1 calc R . . . .
H21B H 0.369330 0.716037 -0.033085 0.035 Uiso 1 1 calc R . . . .
C22 C 0.4524(3) 0.9307(4) 0.4321(3) 0.0587(19) Uani 1 1 d . . . . .
H22A H 0.483959 0.943832 0.422898 0.070 Uiso 1 1 calc R . . . .
H22B H 0.469792 0.931033 0.476258 0.070 Uiso 1 1 calc R . . . .
C23 C 0.4062(3) 1.0163(5) 0.4040(3) 0.063(2) Uani 1 1 d . . . . .
H23A H 0.391478 1.019231 0.360722 0.094 Uiso 1 1 calc GR . . . .
H23B H 0.423403 1.085199 0.422204 0.094 Uiso 1 1 calc GR . . . .
H23C H 0.373873 1.000047 0.410976 0.094 Uiso 1 1 calc GR . . . .
C24 C 0.5268(2) 0.3655(4) 0.4386(2) 0.0330(11) Uani 1 1 d . . . . .
H24A H 0.500573 0.367621 0.394454 0.040 Uiso 1 1 calc R . . . .
H24B H 0.502764 0.351836 0.457388 0.040 Uiso 1 1 calc R . . . .
C25 C 0.5713(2) 0.2799(4) 0.4552(3) 0.0402(12) Uani 1 1 d . . . . .
H25A H 0.596307 0.296295 0.438282 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.551440 0.211784 0.439116 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.595364 0.275319 0.499028 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.3026(2) 0.9366(4) 0.2171(2) 0.0378(12) Uani 1 1 d . . . . .
H26A H 0.345710 0.933261 0.243365 0.045 Uiso 1 1 calc R . . . .
H26B H 0.284972 0.949103 0.242520 0.045 Uiso 1 1 calc R . . . .
C27 C 0.2858(3) 1.0255(4) 0.1712(3) 0.0461(14) Uani 1 1 d . . . . .
H27A H 0.243268 1.024990 0.143958 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.305538 1.014560 0.148128 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.297685 1.094089 0.192059 0.069 Uiso 1 1 calc GR . . . .
C28 C 0.3300(2) 0.3601(4) 0.2751(2) 0.0366(11) Uani 1 1 d . . . . .
H28A H 0.349966 0.363471 0.251433 0.044 Uiso 1 1 calc R . . . .
H28B H 0.287749 0.346989 0.247397 0.044 Uiso 1 1 calc R . . . .
C29 C 0.3561(3) 0.2730(4) 0.3217(3) 0.0432(13) Uani 1 1 d . . . . .
H29A H 0.348027 0.203725 0.301607 0.065 Uiso 1 1 calc GR . . . .
H29B H 0.338598 0.275346 0.347385 0.065 Uiso 1 1 calc GR . . . .
H29C H 0.398502 0.283403 0.346381 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.3494(3) 0.9343(4) 0.0602(3) 0.0393(12) Uani 1 1 d . . . . .
H30A H 0.368281 0.930562 0.104479 0.047 Uiso 1 1 calc R . . . .
H30B H 0.306886 0.946303 0.043116 0.047 Uiso 1 1 calc R . . . .
C31 C 0.3761(3) 1.0243(5) 0.0419(3) 0.0522(16) Uani 1 1 d . . . . .
H31A H 0.357417 1.026359 -0.001946 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.418201 1.012033 0.059644 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.369690 1.092297 0.056402 0.078 Uiso 1 1 calc GR . . . .
C32 C 0.2848(4) 0.3685(5) 0.0639(4) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.327618 0.358812 0.082414 0.084 Uiso 1 1 calc R . . . .
H32B H 0.266622 0.363222 0.019673 0.084 Uiso 1 1 calc R . . . .
C33 C 0.2592(4) 0.2845(5) 0.0871(4) 0.075(2) Uani 1 1 d . . . . .
H33A H 0.218528 0.302925 0.074338 0.113 Uiso 1 1 calc GR . . . .
H33B H 0.282294 0.282100 0.131052 0.113 Uiso 1 1 calc GR . . . .
H33C H 0.260311 0.214748 0.070707 0.113 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.4750(3) 0.9038(6) 0.3108(3) 0.112(2) Uani 0.5 1 d D U P A 1
C37 C 0.4365(9) 0.788(2) 0.2216(9) 0.169(6) Uani 0.5 1 d D U P A 1
C38 C 0.4697(6) 0.7908(18) 0.2875(6) 0.175(5) Uani 1 1 d D U . A 1
C39 C 0.5308(10) 0.750(2) 0.3084(14) 0.193(8) Uani 0.5 1 d D U P A 1
Cl1 Cl 0.4169(2) 0.3845(9) 0.1888(3) 0.167(3) Uani 0.5 1 d D U P B 2
C34 C 0.4354(8) 0.5046(14) 0.2212(9) 0.195(6) Uani 1 1 d D U . B 2
C35 C 0.4713(14) 0.507(2) 0.2898(10) 0.184(7) Uani 0.5 1 d D U P B 2
C36 C 0.5300(10) 0.553(2) 0.3045(5) 0.199(8) Uani 0.5 1 d D U P B 2
Cl3 Cl 0.4661(6) 1.0221(13) 0.3008(6) 0.295(6) Uani 0.5 1 d D U P C 2
C40 C 0.4680(4) 1.1709(9) 0.2920(4) 0.088(2) Uani 1 1 d D U . C 2
C41 C 0.5328(5) 1.1624(13) 0.3141(5) 0.069(3) Uani 0.5 1 d D U P C 2
C42 C 0.5745(4) 1.1511(12) 0.2935(4) 0.050(3) Uani 0.5 1 d D U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 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'
Cl Cl 0.3294 0.5404 '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
C5 O1 C22 118.9(4) . .
C2 O2 C24 117.3(4) . .
C12 O3 C26 117.6(4) . .
C9 O4 C28 117.9(4) . .
C19 O5 C30 116.0(4) . .
C16 O6 C32 117.7(4) . .
C2 C1 C6 118.9(4) . .
C2 C1 C21 120.4(4) . 2_655
C6 C1 C21 120.6(4) . 2_655
O2 C2 C1 116.8(4) . .
C3 C2 O2 122.9(4) . .
C3 C2 C1 120.3(4) . .
C2 C3 C4 121.1(4) . .
C3 C4 C5 118.9(4) . .
C3 C4 C7 120.2(4) . .
C5 C4 C7 120.9(4) . .
O1 C5 C4 115.9(4) . .
C6 C5 O1 124.1(5) . .
C6 C5 C4 120.0(4) . .
C5 C6 C1 120.7(4) . .
C4 C7 C8 112.3(4) . .
C9 C8 C7 121.5(4) . .
C9 C8 C13 118.5(4) . .
C13 C8 C7 120.1(4) . .
O4 C9 C8 116.0(4) . .
O4 C9 C10 122.9(4) . .
C10 C9 C8 121.0(4) . .
C9 C10 C11 120.3(4) . .
C10 C11 C14 120.2(4) . .
C12 C11 C10 118.7(4) . .
C12 C11 C14 121.1(4) . .
O3 C12 C11 115.8(4) . .
O3 C12 C13 124.0(4) . .
C13 C12 C11 120.2(4) . .
C12 C13 C8 121.2(4) . .
C11 C14 C15 114.5(4) . .
C16 C15 C14 121.9(4) . .
C16 C15 C20 118.0(4) . .
C20 C15 C14 120.1(4) . .
O6 C16 C17 124.9(5) . .
C15 C16 O6 114.3(4) . .
C15 C16 C17 120.8(4) . .
C18 C17 C16 121.6(5) . .
C17 C18 C19 117.8(4) . .
C17 C18 C21 121.4(4) . .
C19 C18 C21 120.8(4) . .
O5 C19 C18 116.4(4) . .
O5 C19 C20 122.6(4) . .
C18 C19 C20 121.0(4) . .
C15 C20 C19 120.9(5) . .
C1 C21 C18 114.5(4) 2_655 .
O1 C22 C23 108.5(5) . .
O2 C24 C25 108.1(4) . .
O3 C26 C27 107.1(4) . .
O4 C28 C29 106.3(4) . .
O5 C30 C31 106.8(4) . .
O6 C32 C33 106.2(6) . .
C38 C37 C39 116.2(19) . 2_655
C37 C38 Cl2 111.2(17) . .
C37 C38 C39 108.3(17) . .
C39 C38 Cl2 107.7(15) . .
C37 C39 C38 120(2) 2_655 .
C35 C34 Cl1 116.5(16) . .
C36 C34 Cl1 103.6(13) 2_655 .
C36 C34 C35 110.1(17) 2_655 .
C36 C35 C34 104.7(19) . .
C34 C36 C35 120(2) 2_655 .
Cl3 C40 C42 88.5(7) . 2_655
C41 C40 Cl3 88.8(8) . .
C41 C40 C42 108.7(7) . 2_655
C42 C41 C40 142.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.383(6) .
O1 C22 1.388(7) .
O2 C2 1.380(5) .
O2 C24 1.433(6) .
O3 C12 1.382(6) .
O3 C26 1.424(6) .
O4 C9 1.383(5) .
O4 C28 1.434(6) .
O5 C19 1.382(5) .
O5 C30 1.424(6) .
O6 C16 1.395(6) .
O6 C32 1.399(8) .
C1 C2 1.387(7) .
C1 C6 1.391(6) .
C1 C21 1.503(6) 2_655
C2 C3 1.371(6) .
C3 C4 1.383(6) .
C4 C5 1.394(7) .
C4 C7 1.491(6) .
C5 C6 1.378(7) .
C7 C8 1.515(7) .
C8 C9 1.389(7) .
C8 C13 1.391(6) .
C9 C10 1.386(7) .
C10 C11 1.399(6) .
C11 C12 1.399(7) .
C11 C14 1.509(6) .
C12 C13 1.383(7) .
C14 C15 1.518(7) .
C15 C16 1.393(7) .
C15 C20 1.400(7) .
C16 C17 1.402(7) .
C17 C18 1.391(7) .
C18 C19 1.396(7) .
C18 C21 1.525(7) .
C19 C20 1.408(7) .
C22 C23 1.509(8) .
C24 C25 1.488(7) .
C26 C27 1.520(7) .
C28 C29 1.510(7) .
C30 C31 1.527(7) .
C32 C33 1.529(8) .
Cl2 C38 1.52(2) .
C37 C38 1.467(16) .
C37 C39 1.50(4) 2_655
C38 C39 1.507(16) .
Cl1 C34 1.673(15) .
C34 C35 1.528(17) .
C34 C36 1.504(17) 2_655
C35 C36 1.517(19) .
Cl3 C40 1.886(15) .
C40 C41 1.511(13) .
C40 C42 1.918(12) 2_655
C41 C42 1.455(13) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.550(3)
2 0.450(3)
