#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:20:04 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/21/7232101.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_7232101
loop_
_publ_author_name
'Hyodo, Tadashi'
'Kawahata, Masatoshi'
'Hikami, Yuya'
'Komatsu, Ai'
'Tominaga, Masahide'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Cycloalkanes and cycloalkenes in dispersive force oriented inclusion
 crystals by a functionalized acyclic host molecule
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1548
_journal_paper_doi               10.1039/C8CE01990H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C39 H43 Cl2 N4 O6'
_chemical_formula_weight         734.67
_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-2018/3
_audit_update_record
;
2018-11-22 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.234(2)
_cell_angle_beta                 71.193(2)
_cell_angle_gamma                70.137(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0070(5)
_cell_length_b                   13.2653(7)
_cell_length_c                   15.0577(8)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     1775.50(16)
_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-2018/3 (Sheldrick, 2018)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.947
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24164
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.792
_diffrn_reflns_theta_min         3.551
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0647
_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)+(0.0941P)²+2.4878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5938
_reflns_number_total             7255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01990h2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7232101--7232107.cif.'
_cod_database_code               7232101
_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_min   0.818
_shelx_estimated_absorpt_t_max   0.903
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 0.3962(3) 0.1684(2) 0.25000(18) 0.0239(5) Uani 1 1 d . .
C2 C 0.3679(3) 0.2762(2) 0.19017(18) 0.0214(5) Uani 1 1 d . .
H2A H 0.461795 0.279242 0.142569 0.026 Uiso 1 1 calc R U
H2B H 0.334906 0.336076 0.231275 0.026 Uiso 1 1 calc R U
C3 C 0.2492(3) 0.2908(2) 0.13983(19) 0.0247(5) Uani 1 1 d . .
C4 C 0.3011(3) 0.1964(2) 0.0764(2) 0.0300(6) Uani 1 1 d . .
H4A H 0.225137 0.204005 0.044723 0.036 Uiso 1 1 calc R U
H4B H 0.394353 0.197902 0.027335 0.036 Uiso 1 1 calc R U
C5 C 0.3264(4) 0.0888(2) 0.1356(2) 0.0345(7) Uani 1 1 d . .
H5 H 0.360617 0.028394 0.093886 0.041 Uiso 1 1 calc R U
C6 C 0.4448(3) 0.0771(2) 0.1840(2) 0.0283(6) Uani 1 1 d . .
H6A H 0.538805 0.078321 0.135667 0.034 Uiso 1 1 calc R U
H6B H 0.462860 0.006971 0.220802 0.034 Uiso 1 1 calc R U
C7 C 0.1057(3) 0.2855(3) 0.2152(2) 0.0344(7) Uani 1 1 d . .
H7A H 0.027796 0.294344 0.184847 0.041 Uiso 1 1 calc R U
H7B H 0.071109 0.344801 0.257132 0.041 Uiso 1 1 calc R U
C8 C 0.1312(3) 0.1774(3) 0.2735(2) 0.0398(8) Uani 1 1 d . .
H8 H 0.036017 0.175352 0.321795 0.048 Uiso 1 1 calc R U
C9 C 0.2483(3) 0.1665(3) 0.3235(2) 0.0338(7) Uani 1 1 d . .
H9A H 0.213392 0.226354 0.364855 0.041 Uiso 1 1 calc R U
H9B H 0.263052 0.098168 0.363030 0.041 Uiso 1 1 calc R U
C10 C 0.1835(4) 0.0853(3) 0.2099(3) 0.0443(9) Uani 1 1 d . .
H10A H 0.199922 0.015812 0.247749 0.053 Uiso 1 1 calc R U
H10B H 0.106663 0.091626 0.179356 0.053 Uiso 1 1 calc R U
C11 C 0.5135(3) 0.1539(2) 0.30005(18) 0.0239(5) Uani 1 1 d . .
C12 C 0.5647(3) 0.0546(2) 0.34734(19) 0.0254(5) Uani 1 1 d . .
H12 H 0.528515 -0.002724 0.346483 0.031 Uiso 1 1 calc R U
C13 C 0.6686(3) 0.0394(2) 0.39562(18) 0.0256(5) Uani 1 1 d . .
C14 C 0.7206(3) 0.1235(2) 0.39692(18) 0.0263(6) Uani 1 1 d . .
C15 C 0.6712(3) 0.2223(2) 0.35039(19) 0.0268(6) Uani 1 1 d . .
C16 C 0.5686(3) 0.2372(2) 0.30128(18) 0.0248(5) Uani 1 1 d . .
H16 H 0.535996 0.304340 0.268412 0.030 Uiso 1 1 calc R U
C17 C 0.6880(3) -0.1459(2) 0.4361(2) 0.0346(7) Uani 1 1 d . .
H17A H 0.716215 -0.158817 0.369409 0.052 Uiso 1 1 calc R U
H17B H 0.581154 -0.133662 0.463386 0.052 Uiso 1 1 calc R U
H17C H 0.741996 -0.208559 0.469275 0.052 Uiso 1 1 calc R U
C18 C 0.7833(3) 0.1431(2) 0.52942(19) 0.0261(6) Uani 1 1 d . .
C19 C 0.6058(4) 0.2160(3) 0.6572(2) 0.0435(8) Uani 1 1 d . .
H19 H 0.503132 0.245529 0.687554 0.052 Uiso 1 1 calc R U
C20 C 0.8380(4) 0.1724(3) 0.6599(2) 0.0368(7) Uani 1 1 d . .
C21 C 0.8924(3) 0.1349(2) 0.5710(2) 0.0320(6) Uani 1 1 d . .
H21 H 0.995351 0.106180 0.540859 0.038 Uiso 1 1 calc R U
C22 C 0.6881(4) 0.3997(3) 0.3084(2) 0.0372(7) Uani 1 1 d . .
H22A H 0.741466 0.445547 0.316687 0.056 Uiso 1 1 calc R U
H22B H 0.581141 0.433720 0.333196 0.056 Uiso 1 1 calc R U
H22C H 0.712511 0.389723 0.241371 0.056 Uiso 1 1 calc R U
C23 C 0.2307(3) 0.3980(2) 0.08035(19) 0.0239(5) Uani 1 1 d . .
C24 C 0.3492(3) 0.4135(2) 0.00535(18) 0.0230(5) Uani 1 1 d . .
H24 H 0.440582 0.357320 -0.008976 0.028 Uiso 1 1 calc R U
C25 C 0.3347(3) 0.5109(2) -0.04867(18) 0.0236(5) Uani 1 1 d . .
C26 C 0.2007(3) 0.5935(2) -0.02667(19) 0.0249(5) Uani 1 1 d . .
C27 C 0.0833(3) 0.5793(2) 0.0475(2) 0.0268(6) Uani 1 1 d . .
C28 C 0.0975(3) 0.4815(2) 0.10090(19) 0.0256(5) Uani 1 1 d . .
H28 H 0.016023 0.471762 0.151635 0.031 Uiso 1 1 calc R U
C29 C 0.5754(3) 0.4474(2) -0.1557(2) 0.0303(6) Uani 1 1 d . .
H29A H 0.549797 0.389741 -0.172911 0.046 Uiso 1 1 calc R U
H29B H 0.623999 0.419946 -0.105684 0.046 Uiso 1 1 calc R U
H29C H 0.642748 0.473235 -0.210843 0.046 Uiso 1 1 calc R U
C30 C -0.1660(3) 0.6556(3) 0.1386(2) 0.0365(7) Uani 1 1 d . .
H30A H -0.249791 0.721244 0.139897 0.055 Uiso 1 1 calc R U
H30B H -0.141020 0.643584 0.198104 0.055 Uiso 1 1 calc R U
H30C H -0.193112 0.594340 0.129806 0.055 Uiso 1 1 calc R U
C31 C 0.1980(3) 0.7742(2) -0.05112(19) 0.0233(5) Uani 1 1 d . .
C32 C 0.2538(3) 0.8458(2) 0.0522(2) 0.0334(6) Uani 1 1 d . .
H32 H 0.287527 0.835362 0.106268 0.040 Uiso 1 1 calc R U
C33 C 0.1787(3) 0.9552(2) -0.0637(2) 0.0296(6) Uani 1 1 d . .
C34 C 0.1636(3) 0.8734(2) -0.1010(2) 0.0262(5) Uani 1 1 d . .
H34 H 0.132396 0.883665 -0.156050 0.031 Uiso 1 1 calc R U
C35 C 0.7523(6) 0.4524(4) 0.5604(5) 0.0831(16) Uani 1 1 d . .
H35A H 0.658600 0.452023 0.609483 0.100 Uiso 1 1 calc R U
H35B H 0.787037 0.387259 0.525293 0.100 Uiso 1 1 calc R U
C36 C 0.7234(6) 0.5521(4) 0.4932(4) 0.0738(13) Uani 1 1 d . .
H36A H 0.681036 0.617459 0.528750 0.089 Uiso 1 1 calc R U
H36B H 0.650968 0.550390 0.461996 0.089 Uiso 1 1 calc R U
C37 C 0.8702(6) 0.5553(4) 0.4183(4) 0.0722(13) Uani 1 1 d . .
H37A H 0.906740 0.493721 0.378649 0.087 Uiso 1 1 calc R U
H37B H 0.852055 0.622206 0.377147 0.087 Uiso 1 1 calc R U
C38 C 0.9885(5) 0.5508(3) 0.4642(3) 0.0613(11) Uani 1 1 d . .
H38 H 0.952284 0.616343 0.500165 0.074 Uiso 1 1 calc R U
C39 C 1.1329(6) 0.5502(4) 0.3934(3) 0.0762(14) Uani 1 1 d . .
H39A H 1.117653 0.615176 0.349869 0.091 Uiso 1 1 calc R U
H39B H 1.169663 0.486569 0.356108 0.091 Uiso 1 1 calc R U
N1 N 0.2443(3) 0.75868(19) 0.02445(16) 0.0270(5) Uani 1 1 d . .
N2 N 0.2218(3) 0.9446(2) 0.01343(19) 0.0352(6) Uani 1 1 d . .
N3 N 0.6398(3) 0.1828(2) 0.57155(18) 0.0351(6) Uani 1 1 d . .
N4 N 0.6977(3) 0.2129(2) 0.70517(19) 0.0427(7) Uani 1 1 d . .
O1 O 0.1838(2) 0.69033(14) -0.08350(13) 0.0272(4) Uani 1 1 d . .
O2 O -0.0414(2) 0.66667(15) 0.06300(15) 0.0321(5) Uani 1 1 d . .
O3 O 0.4432(2) 0.53409(15) -0.12324(13) 0.0267(4) Uani 1 1 d . .
O4 O 0.8289(2) 0.10652(16) 0.44273(13) 0.0288(4) Uani 1 1 d . .
O5 O 0.7241(2) -0.05340(16) 0.44519(14) 0.0315(5) Uani 1 1 d . .
O6 O 0.7306(2) 0.29806(17) 0.35773(15) 0.0331(5) Uani 1 1 d . .
Cl1 Cl 0.14186(9) 1.08369(5) -0.11743(6) 0.0406(2) Uani 1 1 d . .
Cl2 Cl 0.96254(11) 0.16198(10) 0.72139(6) 0.0582(3) Uani 1 1 d . .
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
_geom_angle_site_symmetry_3
C11 C1 C9 109.6(2) . .
C11 C1 C2 112.2(2) . .
C9 C1 C2 107.9(2) . .
C11 C1 C6 110.8(2) . .
C9 C1 C6 108.6(2) . .
C2 C1 C6 107.7(2) . .
C1 C2 C3 112.1(2) . .
C1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C7 C3 C23 112.8(2) . .
C7 C3 C4 108.2(2) . .
C23 C3 C4 110.3(2) . .
C7 C3 C2 107.9(2) . .
C23 C3 C2 108.8(2) . .
C4 C3 C2 108.8(2) . .
C5 C4 C3 110.1(2) . .
C5 C4 H4A 109.6 . .
C3 C4 H4A 109.6 . .
C5 C4 H4B 109.6 . .
C3 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C10 C5 C6 109.1(3) . .
C10 C5 C4 109.9(3) . .
C6 C5 C4 109.4(2) . .
C10 C5 H5 109.5 . .
C6 C5 H5 109.5 . .
C4 C5 H5 109.5 . .
C5 C6 C1 111.3(2) . .
C5 C6 H6A 109.4 . .
C1 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
C1 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C3 C7 C8 110.5(2) . .
C3 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C10 C8 C7 110.1(3) . .
C10 C8 C9 110.2(3) . .
C7 C8 C9 109.0(2) . .
C10 C8 H8 109.2 . .
C7 C8 H8 109.2 . .
C9 C8 H8 109.2 . .
C1 C9 C8 109.9(2) . .
C1 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
C1 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C5 C10 C8 109.5(2) . .
C5 C10 H10A 109.8 . .
C8 C10 H10A 109.8 . .
C5 C10 H10B 109.8 . .
C8 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
C16 C11 C12 119.2(2) . .
C16 C11 C1 122.0(2) . .
C12 C11 C1 118.8(2) . .
C13 C12 C11 120.4(2) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
O5 C13 C14 115.3(2) . .
O5 C13 C12 125.2(2) . .
C14 C13 C12 119.5(2) . .
C15 C14 C13 120.8(2) . .
C15 C14 O4 119.9(2) . .
C13 C14 O4 119.2(2) . .
O6 C15 C14 114.8(2) . .
O6 C15 C16 125.5(2) . .
C14 C15 C16 119.7(3) . .
C15 C16 C11 120.4(2) . .
C15 C16 H16 119.8 . .
C11 C16 H16 119.8 . .
O5 C17 H17A 109.5 . .
O5 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O5 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 C18 O4 119.9(2) . .
N3 C18 C21 122.9(3) . .
O4 C18 C21 117.1(3) . .
N4 C19 N3 128.0(3) . .
N4 C19 H19 116.0 . .
N3 C19 H19 116.0 . .
N4 C20 C21 125.9(3) . .
N4 C20 Cl2 115.4(2) . .
C21 C20 Cl2 118.7(3) . .
C20 C21 C18 114.1(3) . .
C20 C21 H21 123.0 . .
C18 C21 H21 123.0 . .
O6 C22 H22A 109.5 . .
O6 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O6 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 119.1(2) . .
C28 C23 C3 121.1(2) . .
C24 C23 C3 119.9(2) . .
C25 C24 C23 120.6(2) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
O3 C25 C24 125.1(2) . .
O3 C25 C26 115.5(2) . .
C24 C25 C26 119.4(2) . .
C27 C26 C25 120.6(2) . .
C27 C26 O1 119.9(2) . .
C25 C26 O1 119.5(2) . .
O2 C27 C26 115.1(2) . .
O2 C27 C28 124.9(3) . .
C26 C27 C28 120.0(3) . .
C27 C28 C23 120.5(3) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
O3 C29 H29A 109.5 . .
O3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2 C30 H30A 109.5 . .
O2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C31 O1 119.5(2) . .
N1 C31 C34 123.4(2) . .
O1 C31 C34 117.2(2) . .
N2 C32 N1 127.6(3) . .
N2 C32 H32 116.2 . .
N1 C32 H32 116.2 . .
N2 C33 C34 125.0(3) . .
N2 C33 Cl1 114.7(2) . .
C34 C33 Cl1 120.3(2) . .
C33 C34 C31 114.1(2) . .
C33 C34 H34 122.9 . .
C31 C34 H34 122.9 . .
C39 C35 C36 111.3(4) 2_766 .
C39 C35 H35A 109.4 2_766 .
C36 C35 H35A 109.4 . .
C39 C35 H35B 109.4 2_766 .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C35 C36 C37 109.7(4) . .
C35 C36 H36A 109.7 . .
C37 C36 H36A 109.7 . .
C35 C36 H36B 109.7 . .
C37 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C38 C37 C36 111.2(4) . .
C38 C37 H37A 109.4 . .
C36 C37 H37A 109.4 . .
C38 C37 H37B 109.4 . .
C36 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C39 C38 C37 112.3(4) . .
C39 C38 C38 109.9(5) . 2_766
C37 C38 C38 110.5(5) . 2_766
C39 C38 H38 108.0 . .
C37 C38 H38 108.0 . .
C38 C38 H38 108.0 2_766 .
C38 C39 C35 111.7(4) . 2_766
C38 C39 H39A 109.3 . .
C35 C39 H39A 109.3 2_766 .
C38 C39 H39B 109.3 . .
C35 C39 H39B 109.3 2_766 .
H39A C39 H39B 107.9 . .
C31 N1 C32 115.6(2) . .
C32 N2 C33 114.2(2) . .
C18 N3 C19 115.5(3) . .
C20 N4 C19 113.6(3) . .
C31 O1 C26 117.0(2) . .
C27 O2 C30 117.2(2) . .
C25 O3 C29 117.1(2) . .
C18 O4 C14 117.4(2) . .
C13 O5 C17 117.0(2) . .
C15 O6 C22 117.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.534(3) .
C1 C9 1.541(4) .
C1 C2 1.545(3) .
C1 C6 1.546(4) .
C2 C3 1.549(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C7 1.532(4) .
C3 C23 1.534(3) .
C3 C4 1.547(4) .
C4 C5 1.538(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.515(5) .
C5 C6 1.533(4) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.536(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C10 1.525(5) .
C8 C9 1.542(4) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C16 1.397(4) .
C11 C12 1.402(4) .
C12 C13 1.394(4) .
C12 H12 0.9500 .
C13 O5 1.368(3) .
C13 C14 1.388(4) .
C14 C15 1.387(4) .
C14 O4 1.402(3) .
C15 O6 1.364(3) .
C15 C16 1.393(4) .
C16 H16 0.9500 .
C17 O5 1.430(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N3 1.324(4) .
C18 O4 1.352(3) .
C18 C21 1.391(4) .
C19 N4 1.327(4) .
C19 N3 1.334(4) .
C19 H19 0.9500 .
C20 N4 1.312(5) .
C20 C21 1.381(4) .
C20 Cl2 1.736(3) .
C21 H21 0.9500 .
C22 O6 1.422(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.395(4) .
C23 C24 1.396(4) .
C24 C25 1.394(3) .
C24 H24 0.9500 .
C25 O3 1.363(3) .
C25 C26 1.395(4) .
C26 C27 1.376(4) .
C26 O1 1.409(3) .
C27 O2 1.370(3) .
C27 C28 1.394(4) .
C28 H28 0.9500 .
C29 O3 1.432(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O2 1.423(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 N1 1.322(3) .
C31 O1 1.354(3) .
C31 C34 1.392(4) .
C32 N2 1.318(4) .
C32 N1 1.336(4) .
C32 H32 0.9500 .
C33 N2 1.335(4) .
C33 C34 1.374(4) .
C33 Cl1 1.730(3) .
C34 H34 0.9500 .
C35 C39 1.512(8) 2_766
C35 C36 1.527(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.546(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.531(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.492(7) .
C38 C38 1.578(8) 2_766
C38 H38 1.0000 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
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_4
C11 C1 C2 C3 -179.9(2) . .
C9 C1 C2 C3 -59.1(3) . .
C6 C1 C2 C3 57.9(3) . .
C1 C2 C3 C7 58.8(3) . .
C1 C2 C3 C23 -178.6(2) . .
C1 C2 C3 C4 -58.4(3) . .
C7 C3 C4 C5 -58.8(3) . .
C23 C3 C4 C5 177.4(2) . .
C2 C3 C4 C5 58.2(3) . .
C3 C4 C5 C10 60.2(3) . .
C3 C4 C5 C6 -59.6(3) . .
C10 C5 C6 C1 -59.8(3) . .
C4 C5 C6 C1 60.5(3) . .
C11 C1 C6 C5 178.4(2) . .
C9 C1 C6 C5 58.0(3) . .
C2 C1 C6 C5 -58.6(3) . .
C23 C3 C7 C8 -179.1(2) . .
C4 C3 C7 C8 58.6(3) . .
C2 C3 C7 C8 -59.0(3) . .
C3 C7 C8 C10 -59.6(3) . .
C3 C7 C8 C9 61.4(4) . .
C11 C1 C9 C8 -178.2(2) . .
C2 C1 C9 C8 59.4(3) . .
C6 C1 C9 C8 -57.1(3) . .
C10 C8 C9 C1 59.6(3) . .
C7 C8 C9 C1 -61.3(3) . .
C6 C5 C10 C8 60.3(3) . .
C4 C5 C10 C8 -59.7(3) . .
C7 C8 C10 C5 59.3(3) . .
C9 C8 C10 C5 -60.9(3) . .
C9 C1 C11 C16 -110.7(3) . .
C2 C1 C11 C16 9.1(4) . .
C6 C1 C11 C16 129.6(3) . .
C9 C1 C11 C12 68.2(3) . .
C2 C1 C11 C12 -172.0(2) . .
C6 C1 C11 C12 -51.6(3) . .
C16 C11 C12 C13 0.5(4) . .
C1 C11 C12 C13 -178.4(2) . .
C11 C12 C13 O5 178.9(3) . .
C11 C12 C13 C14 0.3(4) . .
O5 C13 C14 C15 -179.1(2) . .
C12 C13 C14 C15 -0.3(4) . .
O5 C13 C14 O4 3.5(4) . .
C12 C13 C14 O4 -177.7(2) . .
C13 C14 C15 O6 179.7(2) . .
O4 C14 C15 O6 -3.0(4) . .
C13 C14 C15 C16 -0.4(4) . .
O4 C14 C15 C16 177.0(2) . .
O6 C15 C16 C11 -178.9(3) . .
C14 C15 C16 C11 1.1(4) . .
C12 C11 C16 C15 -1.2(4) . .
C1 C11 C16 C15 177.6(2) . .
N4 C20 C21 C18 0.0(5) . .
Cl2 C20 C21 C18 177.5(2) . .
N3 C18 C21 C20 -0.2(4) . .
O4 C18 C21 C20 -179.2(2) . .
C7 C3 C23 C28 4.5(4) . .
C4 C3 C23 C28 125.6(3) . .
C2 C3 C23 C28 -115.1(3) . .
C7 C3 C23 C24 -176.7(2) . .
C4 C3 C23 C24 -55.6(3) . .
C2 C3 C23 C24 63.7(3) . .
C28 C23 C24 C25 -0.4(4) . .
C3 C23 C24 C25 -179.3(2) . .
C23 C24 C25 O3 -179.8(2) . .
C23 C24 C25 C26 0.6(4) . .
O3 C25 C26 C27 -179.8(2) . .
C24 C25 C26 C27 -0.2(4) . .
O3 C25 C26 O1 3.0(3) . .
C24 C25 C26 O1 -177.4(2) . .
C25 C26 C27 O2 179.0(2) . .
O1 C26 C27 O2 -3.7(4) . .
C25 C26 C27 C28 -0.5(4) . .
O1 C26 C27 C28 176.8(2) . .
O2 C27 C28 C23 -178.8(2) . .
C26 C27 C28 C23 0.6(4) . .
C24 C23 C28 C27 -0.2(4) . .
C3 C23 C28 C27 178.6(2) . .
N2 C33 C34 C31 -0.1(4) . .
Cl1 C33 C34 C31 179.5(2) . .
N1 C31 C34 C33 -1.4(4) . .
O1 C31 C34 C33 179.2(2) . .
C39 C35 C36 C37 57.1(6) 2_766 .
C35 C36 C37 C38 -55.8(5) . .
C36 C37 C38 C39 178.1(4) . .
C36 C37 C38 C38 55.0(6) . 2_766
C37 C38 C39 C35 179.0(4) . 2_766
C38 C38 C39 C35 -57.5(6) 2_766 2_766
O1 C31 N1 C32 -179.3(2) . .
C34 C31 N1 C32 1.3(4) . .
N2 C32 N1 C31 0.3(5) . .
N1 C32 N2 C33 -1.7(5) . .
C34 C33 N2 C32 1.5(4) . .
Cl1 C33 N2 C32 -178.1(2) . .
O4 C18 N3 C19 179.5(3) . .
C21 C18 N3 C19 0.6(4) . .
N4 C19 N3 C18 -0.8(5) . .
C21 C20 N4 C19 -0.1(5) . .
Cl2 C20 N4 C19 -177.7(3) . .
N3 C19 N4 C20 0.6(5) . .
N1 C31 O1 C26 8.3(4) . .
C34 C31 O1 C26 -172.3(2) . .
C27 C26 O1 C31 82.1(3) . .
C25 C26 O1 C31 -100.6(3) . .
C26 C27 O2 C30 179.6(2) . .
C28 C27 O2 C30 -1.0(4) . .
C24 C25 O3 C29 8.3(4) . .
C26 C25 O3 C29 -172.1(2) . .
N3 C18 O4 C14 6.8(4) . .
C21 C18 O4 C14 -174.2(2) . .
C15 C14 O4 C18 81.3(3) . .
C13 C14 O4 C18 -101.3(3) . .
C14 C13 O5 C17 -172.4(2) . .
C12 C13 O5 C17 8.9(4) . .
C14 C15 O6 C22 177.7(3) . .
C16 C15 O6 C22 -2.3(4) . .
