#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:00:27 +0100 (vie 05 de feb de 2021) $
#$Revision: 261613 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/17/7241768.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_7241768
loop_
_publ_author_name
'Tominaga, Masahide'
'Hyodo, Tadashi'
'Hikami, Yuya'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Solvent-dependent alignments and halogen-related interactions in
 inclusion crystals of adamantane-based macrocycle with pyridazine
 moieties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              436
_journal_page_last               442
_journal_paper_doi               10.1039/D0CE01576H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C64 H68 Cl4 N4 O10'
_chemical_formula_weight         1195.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.459(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.217(3)
_cell_length_b                   11.2747(18)
_cell_length_c                   16.415(3)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2827.4(8)
_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, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35202
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.085
_diffrn_reflns_theta_min         4.875
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  0.8081
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²+1.2233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5851
_reflns_number_total             5926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01576h2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7241768--7241773.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241768
_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   0.641
_shelx_estimated_absorpt_t_max   0.792
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.89275(8) 0.48799(11) 0.51740(8) 0.0140(2) Uani 1 1 d . . . . .
H1A H 0.842324 0.454340 0.463005 0.017 Uiso 1 1 calc R U . . .
H1AB H 0.928028 0.535280 0.495674 0.017 Uiso 1 1 calc R U . . .
C2 C 0.94867(8) 0.38720(11) 0.57887(9) 0.0154(2) Uani 1 1 d . . . . .
H2 H 0.968754 0.335295 0.542853 0.018 Uiso 1 1 calc R U . . .
C3 C 1.02880(8) 0.43915(12) 0.66124(9) 0.0186(3) Uani 1 1 d . . . . .
H3A H 1.065594 0.374353 0.701029 0.022 Uiso 1 1 calc R U . . .
H3AB H 1.064448 0.485842 0.639649 0.022 Uiso 1 1 calc R U . . .
C4 C 0.99713(8) 0.51877(12) 0.71529(8) 0.0164(2) Uani 1 1 d . . . . .
H4 H 1.048813 0.553127 0.769280 0.020 Uiso 1 1 calc R U . . .
C5 C 0.94281(8) 0.44537(11) 0.74890(8) 0.0150(2) Uani 1 1 d . . . . .
H5A H 0.923629 0.496504 0.785282 0.018 Uiso 1 1 calc R U . . .
H5AB H 0.979469 0.380968 0.789356 0.018 Uiso 1 1 calc R U . . .
C6 C 0.86174(7) 0.39116(11) 0.66754(8) 0.0123(2) Uani 1 1 d . . . . .
C7 C 0.89371(8) 0.31339(11) 0.61184(9) 0.0149(2) Uani 1 1 d . . . . .
H7A H 0.929369 0.247049 0.650521 0.018 Uiso 1 1 calc R U . . .
H7AB H 0.842706 0.279366 0.558219 0.018 Uiso 1 1 calc R U . . .
C8 C 0.94016(8) 0.61966(11) 0.65401(8) 0.0153(2) Uani 1 1 d . . . . .
H8A H 0.975095 0.668528 0.632778 0.018 Uiso 1 1 calc R U . . .
H8AB H 0.920638 0.671198 0.689887 0.018 Uiso 1 1 calc R U . . .
C9 C 0.81069(8) 0.32110(11) 0.70683(8) 0.0131(2) Uani 1 1 d . . . . .
C10 C 0.78549(8) 0.37535(11) 0.76793(9) 0.0162(2) Uani 1 1 d . . . . .
H10 H 0.795673 0.457825 0.779948 0.019 Uiso 1 1 calc R U . . .
C11 C 0.74606(8) 0.31168(12) 0.81131(9) 0.0171(3) Uani 1 1 d . . . . .
H11 H 0.730625 0.350185 0.853276 0.021 Uiso 1 1 calc R U . . .
C12 C 0.72938(8) 0.19221(11) 0.79322(8) 0.0147(2) Uani 1 1 d . . . . .
C13 C 0.75084(8) 0.13806(11) 0.73037(8) 0.0150(2) Uani 1 1 d . . . . .
C14 C 0.79160(8) 0.20130(11) 0.68794(8) 0.0141(2) Uani 1 1 d . . . . .
H14 H 0.806499 0.162335 0.645744 0.017 Uiso 1 1 calc R U . . .
C15 C 0.60643(8) 0.10554(11) 0.79587(8) 0.0145(2) Uani 1 1 d . . . . .
C16 C 0.57520(8) -0.00098(11) 0.81470(9) 0.0166(3) Uani 1 1 d . . . . .
H16 H 0.613414 -0.056595 0.858192 0.020 Uiso 1 1 calc R U . . .
C17 C 0.48717(8) -0.02023(11) 0.76723(9) 0.0161(2) Uani 1 1 d . . . . .
H17 H 0.460707 -0.090238 0.775191 0.019 Uiso 1 1 calc R U . . .
C18 C 0.43795(8) 0.06998(11) 0.70574(8) 0.0143(2) Uani 1 1 d . . . . .
C19 C 0.30036(8) 0.14292(11) 0.59924(9) 0.0155(2) Uani 1 1 d . . . . .
C20 C 0.26213(8) 0.22214(11) 0.63405(8) 0.0151(2) Uani 1 1 d . . . . .
C21 C 0.21147(8) 0.31570(11) 0.58097(8) 0.0141(2) Uani 1 1 d . . . . .
H21 H 0.186536 0.370269 0.606402 0.017 Uiso 1 1 calc R U . . .
C22 C 0.19691(7) 0.33012(11) 0.49035(8) 0.0131(2) Uani 1 1 d . . . . .
C23 C 0.23470(9) 0.24709(12) 0.45587(9) 0.0181(3) Uani 1 1 d . . . . .
H23 H 0.224653 0.254046 0.394094 0.022 Uiso 1 1 calc R U . . .
C24 C 0.28650(9) 0.15477(12) 0.50955(9) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.312205 0.100204 0.484935 0.023 Uiso 1 1 calc R U . . .
C25 C 0.14070(7) 0.43116(11) 0.43005(8) 0.0120(2) Uani 1 1 d . . . . .
C26 C 0.19484(8) 0.50748(10) 0.39556(8) 0.0122(2) Uani 1 1 d . . . . .
H26A H 0.246113 0.541612 0.448836 0.015 Uiso 1 1 calc R U . . .
H26B H 0.216597 0.456611 0.361293 0.015 Uiso 1 1 calc R U . . .
C27 C 0.49947(10) 0.36213(15) 0.92196(11) 0.0305(3) Uani 1 1 d . . . . .
H27A H 0.495897 0.448996 0.912066 0.037 Uiso 1 1 calc R U . . .
H27B H 0.464986 0.323268 0.861756 0.037 Uiso 1 1 calc R U . . .
C28 C 0.59360(10) 0.32292(14) 0.96200(11) 0.0279(3) Uani 1 1 d . . . . .
H28A H 0.616931 0.342596 0.918666 0.034 Uiso 1 1 calc R U . . .
H28B H 0.628747 0.366305 1.019974 0.034 Uiso 1 1 calc R U . . .
C29 C 0.56596(10) 0.16985(14) 1.04024(10) 0.0266(3) Uani 1 1 d . . . . .
H29A H 0.600414 0.209476 1.100132 0.032 Uiso 1 1 calc R U . . .
H29B H 0.569915 0.083117 1.050812 0.032 Uiso 1 1 calc R U . . .
C30 C 0.47166(11) 0.20838(15) 1.00025(12) 0.0314(3) Uani 1 1 d . . . . .
H30A H 0.436481 0.164517 0.942521 0.038 Uiso 1 1 calc R U . . .
H30B H 0.448532 0.189153 1.043838 0.038 Uiso 1 1 calc R U . . .
C31 C 0.97655(10) 0.61687(13) 1.00149(11) 0.0276(3) Uani 1 1 d . . . . .
H31A H 0.935610 0.683577 0.972428 0.033 Uiso 1 1 calc R U . . .
H31B H 1.022480 0.644082 1.061930 0.033 Uiso 1 1 calc R U . . .
C32 C 1.07223(10) 0.48565(15) 0.98501(11) 0.0287(3) Uani 1 1 d . . . . .
H32A H 1.120750 0.509330 1.045002 0.034 Uiso 1 1 calc R U . . .
H32B H 1.097824 0.460915 0.944651 0.034 Uiso 1 1 calc R U . . .
N1 N 0.55743(7) 0.18821(10) 0.74008(8) 0.0163(2) Uani 1 1 d . . . . .
N2 N 0.46934(7) 0.17013(10) 0.69336(8) 0.0163(2) Uani 1 1 d . . . . .
O1 O 0.69519(6) 0.12442(8) 0.84060(6) 0.01768(19) Uani 1 1 d . . . . .
O2 O 0.34986(6) 0.04873(8) 0.65370(6) 0.01806(19) Uani 1 1 d . . . . .
O3 O 0.46365(8) 0.33207(11) 0.98220(9) 0.0379(3) Uani 1 1 d . . . . .
O4 O 0.60164(8) 0.19927(10) 0.97949(8) 0.0310(3) Uani 1 1 d . . . . .
O5 O 1.01583(8) 0.58363(10) 0.94521(7) 0.0295(2) Uani 1 1 d . . . . .
Cl1 Cl 0.72640(2) -0.01041(3) 0.70457(2) 0.02124(9) Uani 1 1 d . . . . .
Cl2 Cl 0.27802(2) 0.20337(3) 0.74578(2) 0.02391(10) 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
_geom_angle_publ_flag
C2 C1 C25 110.79(10) . 3_666 ?
C2 C1 H1A 109.5 . . ?
C25 C1 H1A 109.5 3_666 . ?
C2 C1 H1AB 109.5 . . ?
C25 C1 H1AB 109.5 3_666 . ?
H1A C1 H1AB 108.1 . . ?
C1 C2 C7 109.43(10) . . ?
C1 C2 C3 109.53(10) . . ?
C7 C2 C3 110.27(10) . . ?
C1 C2 H2 109.2 . . ?
C7 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C4 C3 C2 108.62(10) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3AB 110.0 . . ?
C2 C3 H3AB 110.0 . . ?
H3A C3 H3AB 108.3 . . ?
C3 C4 C5 109.43(11) . . ?
C3 C4 C8 110.23(10) . . ?
C5 C4 C8 108.96(10) . . ?
C3 C4 H4 109.4 . . ?
C5 C4 H4 109.4 . . ?
C8 C4 H4 109.4 . . ?
C4 C5 C6 111.18(10) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5AB 109.4 . . ?
C6 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
C9 C6 C7 112.88(10) . . ?
C9 C6 C5 107.81(9) . . ?
C7 C6 C5 108.10(10) . . ?
C9 C6 C26 110.91(9) . 3_666 ?
C7 C6 C26 108.06(9) . 3_666 ?
C5 C6 C26 108.98(10) . 3_666 ?
C2 C7 C6 110.37(10) . . ?
C2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C2 C7 H7AB 109.6 . . ?
C6 C7 H7AB 109.6 . . ?
H7A C7 H7AB 108.1 . . ?
C4 C8 C25 110.48(10) . 3_666 ?
C4 C8 H8A 109.6 . . ?
C25 C8 H8A 109.6 3_666 . ?
C4 C8 H8AB 109.6 . . ?
C25 C8 H8AB 109.6 3_666 . ?
H8A C8 H8AB 108.1 . . ?
C14 C9 C10 117.60(11) . . ?
C14 C9 C6 122.05(11) . . ?
C10 C9 C6 120.26(11) . . ?
C11 C10 C9 121.76(12) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 119.76(12) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.27(11) . . ?
C11 C12 O1 120.83(11) . . ?
C13 C12 O1 119.83(11) . . ?
C12 C13 C14 121.01(12) . . ?
C12 C13 Cl1 119.31(10) . . ?
C14 C13 Cl1 119.67(10) . . ?
C9 C14 C13 120.52(11) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N1 C15 O1 117.64(11) . . ?
N1 C15 C16 125.05(12) . . ?
O1 C15 C16 117.30(11) . . ?
C17 C16 C15 116.52(11) . . ?
C17 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C16 C17 C18 115.93(11) . . ?
C16 C17 H17 122.0 . . ?
C18 C17 H17 122.0 . . ?
N2 C18 O2 118.05(11) . . ?
N2 C18 C17 125.44(11) . . ?
O2 C18 C17 116.49(11) . . ?
C20 C19 C24 119.76(12) . . ?
C20 C19 O2 119.60(11) . . ?
C24 C19 O2 120.59(11) . . ?
C19 C20 C21 120.86(11) . . ?
C19 C20 Cl2 119.01(10) . . ?
C21 C20 Cl2 120.12(10) . . ?
C20 C21 C22 120.50(11) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 117.60(11) . . ?
C21 C22 C25 121.68(11) . . ?
C23 C22 C25 120.71(11) . . ?
C24 C23 C22 121.78(12) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C19 C24 C23 119.47(12) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C22 C25 C1 111.59(10) . 3_666 ?
C22 C25 C8 110.01(10) . 3_666 ?
C1 C25 C8 107.68(10) 3_666 3_666 ?
C22 C25 C26 109.99(9) . . ?
C1 C25 C26 108.59(10) 3_666 . ?
C8 C25 C26 108.91(9) 3_666 . ?
C6 C26 C25 110.75(9) 3_666 . ?
C6 C26 H26A 109.5 3_666 . ?
C25 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 3_666 . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O3 C27 C28 110.46(12) . . ?
O3 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
O3 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O4 C28 C27 111.22(13) . . ?
O4 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
O4 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O4 C29 C30 110.61(12) . . ?
O4 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
O3 C30 C29 110.82(13) . . ?
O3 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O5 C31 C32 110.97(12) . 3_767 ?
O5 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 3_767 . ?
O5 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 3_767 . ?
H31A C31 H31B 108.0 . . ?
O5 C32 C31 110.90(12) . 3_767 ?
O5 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 3_767 . ?
O5 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 3_767 . ?
H32A C32 H32B 108.0 . . ?
C15 N1 N2 118.63(10) . . ?
C18 N2 N1 118.31(10) . . ?
C15 O1 C12 115.93(9) . . ?
C18 O2 C19 115.95(10) . . ?
C30 O3 C27 110.29(12) . . ?
C28 O4 C29 109.64(11) . . ?
C32 O5 C31 109.62(11) . . ?
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
C1 C2 1.5299(17) . ?
C1 C25 1.5378(16) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C7 1.5340(16) . ?
C2 C3 1.5344(18) . ?
C2 H2 1.0000 . ?
C3 C4 1.5285(18) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.5295(16) . ?
C4 C8 1.5355(17) . ?
C4 H4 1.0000 . ?
C5 C6 1.5448(16) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C9 1.5283(16) . ?
C6 C7 1.5400(16) . ?
C6 C26 1.5482(16) 3_666 ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C25 1.5488(16) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C14 1.3909(17) . ?
C9 C10 1.4035(17) . ?
C10 C11 1.3888(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3806(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3875(18) . ?
C12 O1 1.3992(14) . ?
C13 C14 1.3916(17) . ?
C13 Cl1 1.7303(13) . ?
C14 H14 0.9500 . ?
C15 N1 1.3064(17) . ?
C15 O1 1.3729(15) . ?
C15 C16 1.4072(17) . ?
C16 C17 1.3647(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.4081(17) . ?
C17 H17 0.9500 . ?
C18 N2 1.3076(16) . ?
C18 O2 1.3757(15) . ?
C19 C20 1.3799(18) . ?
C19 C24 1.3850(18) . ?
C19 O2 1.3967(15) . ?
C20 C21 1.3898(18) . ?
C20 Cl2 1.7380(13) . ?
C21 C22 1.3993(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3999(17) . ?
C22 C25 1.5267(16) . ?
C23 C24 1.3895(18) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.5544(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O3 1.4266(18) . ?
C27 C28 1.507(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O4 1.417(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O4 1.4306(18) . ?
C29 C30 1.508(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O3 1.419(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O5 1.4239(18) . ?
C31 C32 1.504(2) 3_767 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O5 1.416(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N1 N2 1.3628(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 C1 C2 C7 59.61(13) 3_666 . . . ?
C25 C1 C2 C3 -61.38(12) 3_666 . . . ?
C1 C2 C3 C4 60.15(13) . . . . ?
C7 C2 C3 C4 -60.33(13) . . . . ?
C2 C3 C4 C5 60.08(13) . . . . ?
C2 C3 C4 C8 -59.74(13) . . . . ?
C3 C4 C5 C6 -60.54(13) . . . . ?
C8 C4 C5 C6 60.05(13) . . . . ?
C4 C5 C6 C9 -179.22(10) . . . . ?
C4 C5 C6 C7 58.46(13) . . . . ?
C4 C5 C6 C26 -58.76(13) . . . 3_666 ?
C1 C2 C7 C6 -60.47(13) . . . . ?
C3 C2 C7 C6 60.06(13) . . . . ?
C9 C6 C7 C2 -176.86(10) . . . . ?
C5 C6 C7 C2 -57.69(13) . . . . ?
C26 C6 C7 C2 60.12(12) 3_666 . . . ?
C3 C4 C8 C25 59.92(13) . . . 3_666 ?
C5 C4 C8 C25 -60.19(13) . . . 3_666 ?
C7 C6 C9 C14 -3.80(16) . . . . ?
C5 C6 C9 C14 -123.13(12) . . . . ?
C26 C6 C9 C14 117.62(12) 3_666 . . . ?
C7 C6 C9 C10 172.71(11) . . . . ?
C5 C6 C9 C10 53.38(14) . . . . ?
C26 C6 C9 C10 -65.87(14) 3_666 . . . ?
C14 C9 C10 C11 2.56(18) . . . . ?
C6 C9 C10 C11 -174.11(11) . . . . ?
C9 C10 C11 C12 -1.19(19) . . . . ?
C10 C11 C12 C13 -1.25(19) . . . . ?
C10 C11 C12 O1 175.64(11) . . . . ?
C11 C12 C13 C14 2.29(18) . . . . ?
O1 C12 C13 C14 -174.64(11) . . . . ?
C11 C12 C13 Cl1 -177.71(10) . . . . ?
O1 C12 C13 Cl1 5.37(16) . . . . ?
C10 C9 C14 C13 -1.51(17) . . . . ?
C6 C9 C14 C13 175.09(11) . . . . ?
C12 C13 C14 C9 -0.88(18) . . . . ?
Cl1 C13 C14 C9 179.11(9) . . . . ?
N1 C15 C16 C17 3.1(2) . . . . ?
O1 C15 C16 C17 -177.75(11) . . . . ?
C15 C16 C17 C18 -0.77(18) . . . . ?
C16 C17 C18 N2 -2.34(19) . . . . ?
C16 C17 C18 O2 176.47(11) . . . . ?
C24 C19 C20 C21 -1.58(18) . . . . ?
O2 C19 C20 C21 -179.05(11) . . . . ?
C24 C19 C20 Cl2 178.32(10) . . . . ?
O2 C19 C20 Cl2 0.85(16) . . . . ?
C19 C20 C21 C22 1.17(18) . . . . ?
Cl2 C20 C21 C22 -178.73(9) . . . . ?
C20 C21 C22 C23 0.30(17) . . . . ?
C20 C21 C22 C25 179.29(11) . . . . ?
C21 C22 C23 C24 -1.37(19) . . . . ?
C25 C22 C23 C24 179.63(11) . . . . ?
C20 C19 C24 C23 0.51(19) . . . . ?
O2 C19 C24 C23 177.95(11) . . . . ?
C22 C23 C24 C19 1.0(2) . . . . ?
C21 C22 C25 C1 1.80(15) . . . 3_666 ?
C23 C22 C25 C1 -179.25(11) . . . 3_666 ?
C21 C22 C25 C8 -117.66(12) . . . 3_666 ?
C23 C22 C25 C8 61.30(14) . . . 3_666 ?
C21 C22 C25 C26 122.38(12) . . . . ?
C23 C22 C25 C26 -58.66(14) . . . . ?
C22 C25 C26 C6 178.73(9) . . . 3_666 ?
C1 C25 C26 C6 -58.89(12) 3_666 . . 3_666 ?
C8 C25 C26 C6 58.10(12) 3_666 . . 3_666 ?
O3 C27 C28 O4 57.63(18) . . . . ?
O4 C29 C30 O3 -57.74(18) . . . . ?
O1 C15 N1 N2 178.52(10) . . . . ?
C16 C15 N1 N2 -2.36(19) . . . . ?
O2 C18 N2 N1 -175.57(10) . . . . ?
C17 C18 N2 N1 3.22(19) . . . . ?
C15 N1 N2 C18 -0.81(17) . . . . ?
N1 C15 O1 C12 -31.25(16) . . . . ?
C16 C15 O1 C12 149.56(12) . . . . ?
C11 C12 O1 C15 98.35(14) . . . . ?
C13 C12 O1 C15 -84.78(14) . . . . ?
N2 C18 O2 C19 -6.78(16) . . . . ?
C17 C18 O2 C19 174.32(11) . . . . ?
C20 C19 O2 C18 -91.02(14) . . . . ?
C24 C19 O2 C18 91.53(14) . . . . ?
C29 C30 O3 C27 57.12(18) . . . . ?
C28 C27 O3 C30 -56.74(18) . . . . ?
C27 C28 O4 C29 -57.58(16) . . . . ?
C30 C29 O4 C28 57.39(17) . . . . ?
C31 C32 O5 C31 57.13(17) 3_767 . . . ?
C32 C31 O5 C32 -57.17(17) 3_767 . . . ?
