#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:38:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231535.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_7231535
loop_
_publ_author_name
'Kawahata, Masatoshi'
'Hyodo, Tadashi'
'Tominaga, Masahide'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Separation of p-xylene from aromatic compounds through specific inclusion
 by acyclic host molecule
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5667
_journal_paper_doi               10.1039/C8CE01101J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C38 H39 Cl2 N4 O6'
_chemical_formula_weight         718.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.054(2)
_cell_angle_beta                 101.999(2)
_cell_angle_gamma                98.839(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7680(5)
_cell_length_b                   12.2601(6)
_cell_length_c                   13.3043(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.38
_cell_measurement_theta_min      3.70
_cell_volume                     1675.71(14)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22483
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.703
_diffrn_reflns_theta_min         3.440
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0372
_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)+(0.0479P)²+0.8856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5948
_reflns_number_total             6810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01101j2.cif
_cod_data_source_block           Crystal1-p-xylene
_cod_depositor_comments
'Adding full bibliography for 7231535--7231536.cif.'
_cod_database_code               7231535
_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_min   0.667
_shelx_estimated_absorpt_t_max   0.898
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
C1 C 0.34196(13) 0.20257(12) 0.14747(11) 0.0174(3) Uani 1 1 d . .
C2 C 0.43437(13) 0.27277(12) 0.24692(10) 0.0166(3) Uani 1 1 d . .
H2A H 0.440076 0.227683 0.303993 0.020 Uiso 1 1 calc R U
H2AB H 0.398451 0.339301 0.268096 0.020 Uiso 1 1 calc R U
C3 C 0.57162(13) 0.31132(12) 0.23068(11) 0.0174(3) Uani 1 1 d . .
C4 C 0.62407(14) 0.20633(13) 0.19744(11) 0.0201(3) Uani 1 1 d . .
H4A H 0.711768 0.228688 0.186040 0.024 Uiso 1 1 calc R U
H4AB H 0.630628 0.160194 0.253733 0.024 Uiso 1 1 calc R U
C5 C 0.53565(14) 0.13696(13) 0.09717(12) 0.0218(3) Uani 1 1 d . .
H5 H 0.572041 0.069344 0.077251 0.026 Uiso 1 1 calc R U
C6 C 0.39954(14) 0.10003(12) 0.11407(11) 0.0200(3) Uani 1 1 d . .
H6A H 0.403840 0.051525 0.168483 0.024 Uiso 1 1 calc R U
H6AB H 0.342931 0.056116 0.048777 0.024 Uiso 1 1 calc R U
C7 C 0.56257(14) 0.38103(13) 0.14138(11) 0.0209(3) Uani 1 1 d . .
H7A H 0.528508 0.449214 0.160715 0.025 Uiso 1 1 calc R U
H7AB H 0.649644 0.404348 0.129129 0.025 Uiso 1 1 calc R U
C8 C 0.47283(14) 0.31120(13) 0.04161(11) 0.0224(3) Uani 1 1 d . .
H8 H 0.466585 0.357422 -0.015533 0.027 Uiso 1 1 calc R U
C9 C 0.33745(14) 0.27462(13) 0.05996(11) 0.0208(3) Uani 1 1 d . .
H9A H 0.279957 0.231157 -0.005161 0.025 Uiso 1 1 calc R U
H9AB H 0.301218 0.341645 0.078987 0.025 Uiso 1 1 calc R U
C10 C 0.52845(15) 0.20794(14) 0.01003(12) 0.0248(3) Uani 1 1 d . .
H10A H 0.472590 0.163769 -0.055448 0.030 Uiso 1 1 calc R U
H10B H 0.615785 0.231204 -0.001755 0.030 Uiso 1 1 calc R U
C11 C 0.20800(14) 0.16366(12) 0.16788(11) 0.0182(3) Uani 1 1 d . .
C12 C 0.09598(14) 0.15356(12) 0.09014(11) 0.0192(3) Uani 1 1 d . .
H12 H 0.101962 0.174101 0.024505 0.023 Uiso 1 1 calc R U
C13 C -0.02499(14) 0.11352(12) 0.10780(12) 0.0194(3) Uani 1 1 d . .
C14 C -0.03298(14) 0.08242(12) 0.20338(12) 0.0200(3) Uani 1 1 d . .
C15 C 0.07731(15) 0.09333(12) 0.28242(12) 0.0208(3) Uani 1 1 d . .
C16 C 0.19750(14) 0.13387(13) 0.26442(11) 0.0209(3) Uani 1 1 d . .
H16 H 0.273130 0.141369 0.318226 0.025 Uiso 1 1 calc R U
C17 C -0.13662(15) 0.14474(14) -0.05710(12) 0.0259(3) Uani 1 1 d . .
H17A H -0.224907 0.137186 -0.098707 0.039 Uiso 1 1 calc R U
H17B H -0.087427 0.101788 -0.096135 0.039 Uiso 1 1 calc R U
H17C H -0.095035 0.223736 -0.041823 0.039 Uiso 1 1 calc R U
C18 C -0.18710(14) -0.06388(13) 0.22800(11) 0.0208(3) Uani 1 1 d . .
C19 C -0.15584(17) -0.24037(14) 0.21260(12) 0.0276(3) Uani 1 1 d . .
C20 C -0.26836(18) -0.27515(15) 0.24339(14) 0.0340(4) Uani 1 1 d . .
H20 H -0.293448 -0.351669 0.248389 0.041 Uiso 1 1 calc R U
C21 C -0.30158(16) -0.09630(15) 0.25848(13) 0.0304(4) Uani 1 1 d . .
H21 H -0.351668 -0.041858 0.274078 0.036 Uiso 1 1 calc R U
C22 C 0.16080(16) 0.08845(16) 0.46262(12) 0.0293(4) Uani 1 1 d . .
H22A H 0.130314 0.068845 0.523699 0.044 Uiso 1 1 calc R U
H22B H 0.196245 0.168703 0.474231 0.044 Uiso 1 1 calc R U
H22C H 0.228140 0.046069 0.451318 0.044 Uiso 1 1 calc R U
C23 C 0.65455(13) 0.38104(12) 0.33274(11) 0.0187(3) Uani 1 1 d . .
C24 C 0.61908(14) 0.47978(12) 0.37165(11) 0.0200(3) Uani 1 1 d . .
H24 H 0.546014 0.503710 0.333653 0.024 Uiso 1 1 calc R U
C25 C 0.69010(15) 0.54348(12) 0.46581(11) 0.0215(3) Uani 1 1 d . .
C26 C 0.79669(15) 0.50795(13) 0.52072(11) 0.0231(3) Uani 1 1 d . .
C27 C 0.83157(14) 0.40911(14) 0.48433(12) 0.0237(3) Uani 1 1 d . .
C28 C 0.76081(14) 0.34558(13) 0.38945(11) 0.0212(3) Uani 1 1 d . .
H28 H 0.785210 0.278260 0.363671 0.025 Uiso 1 1 calc R U
C29 C 0.54657(17) 0.67373(14) 0.46056(12) 0.0273(3) Uani 1 1 d . .
H29A H 0.533714 0.740561 0.502796 0.041 Uiso 1 1 calc R U
H29B H 0.472685 0.613175 0.452804 0.041 Uiso 1 1 calc R U
H29C H 0.554148 0.690620 0.391732 0.041 Uiso 1 1 calc R U
C30 C 0.86874(15) 0.55029(13) 0.70407(12) 0.0229(3) Uani 1 1 d . .
C31 C 0.77076(16) 0.46330(14) 0.81175(13) 0.0259(3) Uani 1 1 d . .
C32 C 0.87199(17) 0.50823(15) 0.89516(13) 0.0312(4) Uani 1 1 d . .
H32 H 0.869468 0.489816 0.962102 0.037 Uiso 1 1 calc R U
C33 C 0.97315(16) 0.59980(14) 0.78752(12) 0.0271(3) Uani 1 1 d . .
H33 H 1.043553 0.649444 0.775574 0.032 Uiso 1 1 calc R U
C34 C 0.96933(17) 0.27662(16) 0.51643(14) 0.0344(4) Uani 1 1 d . .
H34A H 1.044385 0.266235 0.567842 0.052 Uiso 1 1 calc R U
H34B H 0.990763 0.275757 0.448297 0.052 Uiso 1 1 calc R U
H34C H 0.896568 0.215968 0.511841 0.052 Uiso 1 1 calc R U
N1 N -0.11319(12) -0.13491(11) 0.20437(10) 0.0227(3) Uani 1 1 d . .
N2 N -0.34163(15) -0.20222(14) 0.26602(13) 0.0383(4) Uani 1 1 d . .
N3 N 0.76689(13) 0.48234(11) 0.71483(10) 0.0233(3) Uani 1 1 d . .
N4 N 0.97442(14) 0.57799(13) 0.88252(11) 0.0313(3) Uani 1 1 d . .
O1 O -0.14023(10) 0.10315(10) 0.03826(8) 0.0248(2) Uani 1 1 d . .
O2 O -0.15445(10) 0.04596(9) 0.22239(9) 0.0230(2) Uani 1 1 d . .
O3 O 0.05537(10) 0.06181(10) 0.37313(8) 0.0267(2) Uani 1 1 d . .
O4 O 0.66216(11) 0.63992(9) 0.51069(8) 0.0273(2) Uani 1 1 d . .
O5 O 0.87625(11) 0.57705(10) 0.60964(8) 0.0280(3) Uani 1 1 d . .
O6 O 0.93484(11) 0.38110(11) 0.54739(9) 0.0312(3) Uani 1 1 d . .
Cl1 Cl -0.06330(5) -0.33709(4) 0.18144(4) 0.04441(13) Uani 1 1 d . .
Cl2 Cl 0.63671(4) 0.37684(4) 0.83072(3) 0.03770(12) Uani 1 1 d . .
C35 C 0.5980(2) 0.07995(17) 0.57089(16) 0.0396(4) Uani 1 1 d . .
C36 C 0.5217(2) -0.00312(17) 0.60354(15) 0.0388(4) Uani 1 1 d . .
H36 H 0.536072 -0.006645 0.675884 0.047 Uiso 1 1 calc R U
C37 C 0.5744(2) 0.08100(18) 0.46397(16) 0.0418(5) Uani 1 1 d . .
H37 H 0.625124 0.136055 0.437554 0.050 Uiso 1 1 calc R U
C38 C 0.7048(3) 0.1629(2) 0.64623(19) 0.0576(6) Uani 1 1 d . .
H38A H 0.722376 0.231078 0.616145 0.086 Uiso 1 1 calc R U
H38B H 0.783085 0.130290 0.659981 0.086 Uiso 1 1 calc R U
H38C H 0.678445 0.181138 0.711545 0.086 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C11 C1 C6 109.73(11) .
C11 C1 C9 112.80(12) .
C6 C1 C9 107.18(12) .
C11 C1 C2 110.52(11) .
C6 C1 C2 108.83(11) .
C9 C1 C2 107.65(11) .
C1 C2 C3 112.29(11) .
C1 C2 H2A 109.1 .
C3 C2 H2A 109.1 .
C1 C2 H2AB 109.1 .
C3 C2 H2AB 109.1 .
H2A C2 H2AB 107.9 .
C23 C3 C4 112.75(12) .
C23 C3 C7 110.92(12) .
C4 C3 C7 108.06(12) .
C23 C3 C2 108.13(11) .
C4 C3 C2 107.77(11) .
C7 C3 C2 109.11(11) .
C5 C4 C3 111.00(12) .
C5 C4 H4A 109.4 .
C3 C4 H4A 109.4 .
C5 C4 H4AB 109.4 .
C3 C4 H4AB 109.4 .
H4A C4 H4AB 108.0 .
C10 C5 C4 109.11(12) .
C10 C5 C6 109.61(12) .
C4 C5 C6 110.10(12) .
C10 C5 H5 109.3 .
C4 C5 H5 109.3 .
C6 C5 H5 109.3 .
C5 C6 C1 110.59(12) .
C5 C6 H6A 109.5 .
C1 C6 H6A 109.5 .
C5 C6 H6AB 109.5 .
C1 C6 H6AB 109.5 .
H6A C6 H6AB 108.1 .
C8 C7 C3 109.79(12) .
C8 C7 H7A 109.7 .
C3 C7 H7A 109.7 .
C8 C7 H7AB 109.7 .
C3 C7 H7AB 109.7 .
H7A C7 H7AB 108.2 .
C10 C8 C9 109.71(13) .
C10 C8 C7 109.46(13) .
C9 C8 C7 110.05(12) .
C10 C8 H8 109.2 .
C9 C8 H8 109.2 .
C7 C8 H8 109.2 .
C8 C9 C1 111.18(12) .
C8 C9 H9A 109.4 .
C1 C9 H9A 109.4 .
C8 C9 H9AB 109.4 .
C1 C9 H9AB 109.4 .
H9A C9 H9AB 108.0 .
C5 C10 C8 108.78(12) .
C5 C10 H10A 109.9 .
C8 C10 H10A 109.9 .
C5 C10 H10B 109.9 .
C8 C10 H10B 109.9 .
H10A C10 H10B 108.3 .
C12 C11 C16 118.99(13) .
C12 C11 C1 120.98(13) .
C16 C11 C1 119.99(13) .
C11 C12 C13 120.66(14) .
C11 C12 H12 119.7 .
C13 C12 H12 119.7 .
O1 C13 C14 115.29(13) .
O1 C13 C12 125.31(14) .
C14 C13 C12 119.40(13) .
C13 C14 C15 120.85(13) .
C13 C14 O2 119.42(13) .
C15 C14 O2 119.62(13) .
O3 C15 C14 114.78(13) .
O3 C15 C16 125.82(14) .
C14 C15 C16 119.40(14) .
C15 C16 C11 120.68(13) .
C15 C16 H16 119.7 .
C11 C16 H16 119.7 .
O1 C17 H17A 109.5 .
O1 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
O1 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
N1 C18 O2 120.55(13) .
N1 C18 C21 122.93(15) .
O2 C18 C21 116.52(14) .
N1 C19 C20 123.70(16) .
N1 C19 Cl1 116.70(13) .
C20 C19 Cl1 119.59(13) .
N2 C20 C19 120.36(16) .
N2 C20 H20 119.8 .
C19 C20 H20 119.8 .
N2 C21 C18 120.86(17) .
N2 C21 H21 119.6 .
C18 C21 H21 119.6 .
O3 C22 H22A 109.5 .
O3 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
O3 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C28 C23 C24 119.53(13) .
C28 C23 C3 121.45(13) .
C24 C23 C3 118.96(13) .
C25 C24 C23 120.46(14) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
O4 C25 C26 115.84(13) .
O4 C25 C24 124.78(14) .
C26 C25 C24 119.38(14) .
C27 C26 C25 120.88(14) .
C27 C26 O5 119.25(14) .
C25 C26 O5 119.67(14) .
O6 C27 C26 115.27(14) .
O6 C27 C28 125.01(15) .
C26 C27 C28 119.72(14) .
C23 C28 C27 120.01(15) .
C23 C28 H28 120.0 .
C27 C28 H28 120.0 .
O4 C29 H29A 109.5 .
O4 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
O4 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
N3 C30 O5 120.37(13) .
N3 C30 C33 123.18(15) .
O5 C30 C33 116.44(14) .
N3 C31 C32 124.13(16) .
N3 C31 Cl2 116.37(12) .
C32 C31 Cl2 119.50(13) .
N4 C32 C31 120.28(15) .
N4 C32 H32 119.9 .
C31 C32 H32 119.9 .
N4 C33 C30 120.62(16) .
N4 C33 H33 119.7 .
C30 C33 H33 119.7 .
O6 C34 H34A 109.5 .
O6 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
O6 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C18 N1 C19 114.82(14) .
C21 N2 C20 117.33(15) .
C30 N3 C31 114.55(13) .
C33 N4 C32 117.20(14) .
C13 O1 C17 116.74(12) .
C18 O2 C14 117.34(12) .
C15 O3 C22 117.57(12) .
C25 O4 C29 117.20(12) .
C30 O5 C26 118.59(12) .
C27 O6 C34 117.31(13) .
C36 C35 C37 116.5(2) .
C36 C35 C38 121.90(19) .
C37 C35 C38 121.5(2) .
C37 C36 C35 122.88(18) 2_656
C37 C36 H36 118.6 2_656
C35 C36 H36 118.6 .
C36 C37 C35 120.59(19) 2_656
C36 C37 H37 119.7 2_656
C35 C37 H37 119.7 .
C35 C38 H38A 109.5 .
C35 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C35 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.5379(19) .
C1 C6 1.543(2) .
C1 C9 1.543(2) .
C1 C2 1.5464(19) .
C2 C3 1.5484(19) .
C2 H2A 0.9900 .
C2 H2AB 0.9900 .
C3 C23 1.5324(19) .
C3 C4 1.536(2) .
C3 C7 1.542(2) .
C4 C5 1.534(2) .
C4 H4A 0.9900 .
C4 H4AB 0.9900 .
C5 C10 1.529(2) .
C5 C6 1.537(2) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6AB 0.9900 .
C7 C8 1.537(2) .
C7 H7A 0.9900 .
C7 H7AB 0.9900 .
C8 C10 1.531(2) .
C8 C9 1.536(2) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9AB 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.394(2) .
C11 C16 1.400(2) .
C12 C13 1.397(2) .
C12 H12 0.9500 .
C13 O1 1.3628(17) .
C13 C14 1.387(2) .
C14 C15 1.390(2) .
C14 O2 1.4002(17) .
C15 O3 1.3662(18) .
C15 C16 1.393(2) .
C16 H16 0.9500 .
C17 O1 1.4299(19) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N1 1.319(2) .
C18 O2 1.3538(18) .
C18 C21 1.392(2) .
C19 N1 1.330(2) .
C19 C20 1.381(2) .
C19 Cl1 1.7278(18) .
C20 N2 1.327(3) .
C20 H20 0.9500 .
C21 N2 1.327(2) .
C21 H21 0.9500 .
C22 O3 1.4288(19) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.394(2) .
C23 C24 1.396(2) .
C24 C25 1.394(2) .
C24 H24 0.9500 .
C25 O4 1.3622(19) .
C25 C26 1.387(2) .
C26 C27 1.384(2) .
C26 O5 1.4002(17) .
C27 O6 1.3634(19) .
C27 C28 1.399(2) .
C28 H28 0.9500 .
C29 O4 1.431(2) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 N3 1.316(2) .
C30 O5 1.3520(19) .
C30 C33 1.404(2) .
C31 N3 1.332(2) .
C31 C32 1.373(2) .
C31 Cl2 1.7372(17) .
C32 N4 1.341(2) .
C32 H32 0.9500 .
C33 N4 1.321(2) .
C33 H33 0.9500 .
C34 O6 1.424(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.379(3) .
C35 C37 1.394(3) .
C35 C38 1.507(3) .
C36 C37 1.374(3) 2_656
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C11 C1 C2 C3 178.58(12) .
C6 C1 C2 C3 58.02(15) .
C9 C1 C2 C3 -57.83(15) .
C1 C2 C3 C23 179.28(12) .
C1 C2 C3 C4 -58.56(15) .
C1 C2 C3 C7 58.54(15) .
C23 C3 C4 C5 177.98(11) .
C7 C3 C4 C5 -59.06(15) .
C2 C3 C4 C5 58.72(15) .
C3 C4 C5 C10 60.36(15) .
C3 C4 C5 C6 -59.97(16) .
C10 C5 C6 C1 -61.50(15) .
C4 C5 C6 C1 58.52(16) .
C11 C1 C6 C5 -177.91(11) .
C9 C1 C6 C5 59.29(15) .
C2 C1 C6 C5 -56.86(15) .
C23 C3 C7 C8 -176.85(12) .
C4 C3 C7 C8 59.09(15) .
C2 C3 C7 C8 -57.83(15) .
C3 C7 C8 C10 -61.30(15) .
C3 C7 C8 C9 59.35(16) .
C10 C8 C9 C1 60.19(15) .
C7 C8 C9 C1 -60.31(16) .
C11 C1 C9 C8 -179.69(12) .
C6 C1 C9 C8 -58.81(15) .
C2 C1 C9 C8 58.12(15) .
C4 C5 C10 C8 -60.37(15) .
C6 C5 C10 C8 60.26(15) .
C9 C8 C10 C5 -59.49(15) .
C7 C8 C10 C5 61.36(15) .
C6 C1 C11 C12 -94.12(16) .
C9 C1 C11 C12 25.29(19) .
C2 C1 C11 C12 145.86(13) .
C6 C1 C11 C16 83.54(16) .
C9 C1 C11 C16 -157.05(13) .
C2 C1 C11 C16 -36.49(18) .
C16 C11 C12 C13 -0.5(2) .
C1 C11 C12 C13 177.19(13) .
C11 C12 C13 O1 178.23(14) .
C11 C12 C13 C14 -0.7(2) .
O1 C13 C14 C15 -177.40(13) .
C12 C13 C14 C15 1.7(2) .
O1 C13 C14 O2 -1.3(2) .
C12 C13 C14 O2 177.80(13) .
C13 C14 C15 O3 178.69(13) .
O2 C14 C15 O3 2.6(2) .
C13 C14 C15 C16 -1.3(2) .
O2 C14 C15 C16 -177.46(13) .
O3 C15 C16 C11 -179.97(14) .
C14 C15 C16 C11 0.1(2) .
C12 C11 C16 C15 0.8(2) .
C1 C11 C16 C15 -176.87(13) .
N1 C19 C20 N2 0.6(3) .
Cl1 C19 C20 N2 -178.94(14) .
N1 C18 C21 N2 0.5(2) .
O2 C18 C21 N2 179.88(15) .
C4 C3 C23 C28 -3.58(19) .
C7 C3 C23 C28 -124.93(14) .
C2 C3 C23 C28 115.47(14) .
C4 C3 C23 C24 179.21(12) .
C7 C3 C23 C24 57.86(17) .
C2 C3 C23 C24 -61.74(16) .
C28 C23 C24 C25 0.8(2) .
C3 C23 C24 C25 178.09(12) .
C23 C24 C25 O4 -179.07(13) .
C23 C24 C25 C26 0.0(2) .
O4 C25 C26 C27 177.80(13) .
C24 C25 C26 C27 -1.4(2) .
O4 C25 C26 O5 -7.4(2) .
C24 C25 C26 O5 173.40(13) .
C25 C26 C27 O6 -177.43(13) .
O5 C26 C27 O6 7.8(2) .
C25 C26 C27 C28 1.8(2) .
O5 C26 C27 C28 -172.97(13) .
C24 C23 C28 C27 -0.4(2) .
C3 C23 C28 C27 -177.57(13) .
O6 C27 C28 C23 178.25(14) .
C26 C27 C28 C23 -0.9(2) .
N3 C31 C32 N4 1.5(3) .
Cl2 C31 C32 N4 -177.86(13) .
N3 C30 C33 N4 1.2(3) .
O5 C30 C33 N4 -179.64(15) .
O2 C18 N1 C19 -179.79(13) .
C21 C18 N1 C19 -0.5(2) .
C20 C19 N1 C18 -0.1(2) .
Cl1 C19 N1 C18 179.45(11) .
C18 C21 N2 C20 0.0(3) .
C19 C20 N2 C21 -0.5(3) .
O5 C30 N3 C31 -179.51(14) .
C33 C30 N3 C31 -0.4(2) .
C32 C31 N3 C30 -0.9(2) .
Cl2 C31 N3 C30 178.45(11) .
C30 C33 N4 C32 -0.7(2) .
C31 C32 N4 C33 -0.6(2) .
C14 C13 O1 C17 174.01(13) .
C12 C13 O1 C17 -5.0(2) .
N1 C18 O2 C14 -7.7(2) .
C21 C18 O2 C14 172.99(13) .
C13 C14 O2 C18 109.47(15) .
C15 C14 O2 C18 -74.35(17) .
C14 C15 O3 C22 -169.59(14) .
C16 C15 O3 C22 10.4(2) .
C26 C25 O4 C29 -174.79(13) .
C24 C25 O4 C29 4.4(2) .
N3 C30 O5 C26 -19.1(2) .
C33 C30 O5 C26 161.75(14) .
C27 C26 O5 C30 -79.49(18) .
C25 C26 O5 C30 105.63(17) .
C26 C27 O6 C34 176.15(14) .
C28 C27 O6 C34 -3.1(2) .
C37 C35 C36 C37 -0.7(3) 2_656
C38 C35 C36 C37 -178.59(19) 2_656
C36 C35 C37 C36 0.7(3) 2_656
C38 C35 C37 C36 178.58(19) 2_656
