#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:00:27 +0100 (vie 05 de feb de 2021) $
#$Revision: 261613 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/17/7241769.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_7241769
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 O7'
_chemical_formula_weight         1147.02
_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                 117.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1722(16)
_cell_length_b                   11.3008(10)
_cell_length_c                   16.1727(15)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2792.4(4)
_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 0.986
_diffrn_measured_fraction_theta_max 0.962
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36622
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.705
_diffrn_reflns_theta_min         4.867
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.405
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5859
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0463
_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)+(0.1015P)²+1.7574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5721
_reflns_number_total             5859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01576h2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7241768--7241773.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241769
_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   0.761
_shelx_estimated_absorpt_t_max   0.795
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
C31 C 1.0600(10) 0.5216(16) 0.9961(8) 0.106(6) Uani 0.500(0) 1 d D U P A -1
H31A H 1.122183 0.529906 1.042381 0.127 Uiso 0.500(0) 1 calc R U P A -1
H31B H 1.056323 0.524254 0.933223 0.127 Uiso 0.500(0) 1 calc R U P A -1
C32 C 1.0072(17) 0.6203(16) 1.007(2) 0.199(10) Uani 0.500(0) 1 d D U P A -1
H32A H 0.984237 0.676452 0.954303 0.238 Uiso 0.500(0) 1 calc R U P A -1
H32B H 1.037876 0.663061 1.066906 0.238 Uiso 0.500(0) 1 calc R U P A -1
C33 C 0.9320(5) 0.5234(8) 1.0049(6) 0.048(3) Uani 0.500(0) 1 d . . P A -1
H33A H 0.898138 0.561018 1.033585 0.057 Uiso 0.500(0) 1 calc R U P A -1
H33B H 0.890799 0.505793 0.939349 0.057 Uiso 0.500(0) 1 calc R U P A -1
C34 C 0.9667(3) 0.4169(4) 1.0509(3) 0.0289(9) Uani 0.500(0) 1 d . . P A -1
H34A H 0.998556 0.426151 1.119264 0.035 Uiso 0.500(0) 1 calc R U P A -1
H34B H 0.922080 0.353717 1.034207 0.035 Uiso 0.500(0) 1 calc R U P A -1
O4 O 1.0226(4) 0.4002(4) 1.0107(3) 0.0498(14) Uani 0.500(0) 1 d . . P A -1
C1 C 0.94244(11) 0.44739(16) 0.75273(12) 0.0194(4) Uani 1 1 d . . . . .
H1A H 0.922581 0.497466 0.789704 0.023 Uiso 1 1 calc R U . . .
H1AB H 0.979020 0.382903 0.793319 0.023 Uiso 1 1 calc R U . . .
C2 C 0.99711(11) 0.52196(17) 0.71953(13) 0.0209(4) Uani 1 1 d . . . . .
H2 H 1.048468 0.555803 0.774584 0.025 Uiso 1 1 calc R U . . .
C3 C 1.02965(11) 0.44414(18) 0.66424(13) 0.0230(4) Uani 1 1 d . . . . .
H3A H 1.066361 0.379146 0.703985 0.028 Uiso 1 1 calc R U . . .
H3AB H 1.065594 0.491733 0.643091 0.028 Uiso 1 1 calc R U . . .
C4 C 0.94071(11) 0.62302(16) 0.65820(12) 0.0192(4) Uani 1 1 d . . . . .
H4A H 0.976131 0.672316 0.637403 0.023 Uiso 1 1 calc R U . . .
H4AB H 0.920726 0.673771 0.694697 0.023 Uiso 1 1 calc R U . . .
C5 C 0.86040(11) 0.57340(15) 0.57250(11) 0.0153(3) Uani 1 1 d . . . . .
C6 C 0.80467(11) 0.67499(15) 0.51262(12) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.76884(13) 0.75903(17) 0.54924(13) 0.0241(4) Uani 1 1 d . . . . .
H7 H 0.780233 0.752607 0.612334 0.029 Uiso 1 1 calc R U . . .
C8 C 0.71709(13) 0.85149(18) 0.49561(14) 0.0258(4) Uani 1 1 d . . . . .
H8 H 0.693257 0.907151 0.521884 0.031 Uiso 1 1 calc R U . . .
C9 C 0.70042(11) 0.86215(16) 0.40382(13) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.73621(12) 0.78158(16) 0.36695(12) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.78762(12) 0.68841(15) 0.41999(12) 0.0190(3) Uani 1 1 d . . . . .
H11 H 0.811333 0.633475 0.393078 0.023 Uiso 1 1 calc R U . . .
C12 C 0.56296(11) 0.93715(16) 0.29900(12) 0.0192(4) Uani 1 1 d . . . . .
C13 C 0.51459(12) 1.02467(16) 0.23358(13) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.541496 1.093008 0.223734 0.026 Uiso 1 1 calc R U . . .
C14 C 0.42695(13) 1.00517(16) 0.18541(14) 0.0224(4) Uani 1 1 d . . . . .
H14 H 0.389236 1.058898 0.139352 0.027 Uiso 1 1 calc R U . . .
C15 C 0.39496(11) 0.90124(16) 0.20731(13) 0.0195(4) Uani 1 1 d . . . . .
C16 C 0.27178(11) 0.81132(16) 0.20703(12) 0.0190(4) Uani 1 1 d . . . . .
C17 C 0.25579(12) 0.69237(17) 0.18705(13) 0.0219(4) Uani 1 1 d . . . . .
H17 H 0.271910 0.655660 0.144261 0.026 Uiso 1 1 calc R U . . .
C18 C 0.21598(12) 0.62660(16) 0.22989(13) 0.0207(4) Uani 1 1 d . . . . .
H18 H 0.206481 0.544396 0.216903 0.025 Uiso 1 1 calc R U . . .
C19 C 0.18941(11) 0.67842(15) 0.29185(12) 0.0171(3) Uani 1 1 d . . . . .
C20 C 0.20775(11) 0.79800(15) 0.31247(12) 0.0185(3) Uani 1 1 d . . . . .
H20 H 0.192104 0.835300 0.355410 0.022 Uiso 1 1 calc R U . . .
C21 C 0.24879(11) 0.86306(16) 0.27063(13) 0.0194(4) Uani 1 1 d . . . . .
C22 C 0.13783(11) 0.60617(15) 0.33031(12) 0.0160(3) Uani 1 1 d . . . . .
C23 C 0.19404(11) 0.50408(14) 0.39329(12) 0.0156(3) Uani 1 1 d . . . . .
H23A H 0.245162 0.537485 0.447562 0.019 Uiso 1 1 calc R U . . .
H23B H 0.216066 0.454202 0.358139 0.019 Uiso 1 1 calc R U . . .
C24 C 0.10496(12) 0.68220(15) 0.38706(13) 0.0191(4) Uani 1 1 d . . . . .
H24A H 0.155585 0.716091 0.441584 0.023 Uiso 1 1 calc R U . . .
H24B H 0.069138 0.748443 0.348271 0.023 Uiso 1 1 calc R U . . .
C25 C 0.04990(11) 0.60706(16) 0.41991(13) 0.0197(4) Uani 1 1 d . . . . .
H25 H 0.029270 0.657802 0.456667 0.024 Uiso 1 1 calc R U . . .
C26 C 0.10573(11) 0.50626(15) 0.48119(12) 0.0177(3) Uani 1 1 d . . . . .
H26A H 0.070374 0.458440 0.502983 0.021 Uiso 1 1 calc R U . . .
H26B H 0.155989 0.539506 0.536418 0.021 Uiso 1 1 calc R U . . .
C27 C 0.42440(17) 0.8529(3) -0.03570(19) 0.0453(6) Uani 1 1 d . . . . .
H27A H 0.430336 0.940069 -0.030083 0.054 Uiso 1 1 calc R U . . .
H27B H 0.392703 0.832054 -0.102424 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5131(2) 0.7951(3) 0.0086(2) 0.0541(7) Uani 1 1 d . . . . .
H28A H 0.553879 0.836657 0.066052 0.065 Uiso 1 1 calc R U . . .
H28B H 0.539163 0.791125 -0.034788 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4897(3) 0.6741(4) 0.0292(4) 0.0884(13) Uani 1 1 d . . . . .
H29A H 0.537717 0.641186 0.086563 0.106 Uiso 1 1 calc R U . . .
H29B H 0.477459 0.619058 -0.022913 0.106 Uiso 1 1 calc R U . . .
C30 C 0.4080(2) 0.6942(3) 0.0417(2) 0.0534(7) Uani 1 1 d . . . . .
H30A H 0.362069 0.636445 0.004090 0.064 Uiso 1 1 calc R U . . .
H30B H 0.421780 0.684040 0.107720 0.064 Uiso 1 1 calc R U . . .
N1 N 0.53091(10) 0.84028(14) 0.31536(12) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.44291(10) 0.82190(14) 0.26784(12) 0.0231(3) Uani 1 1 d . . . . .
O1 O 0.65126(8) 0.95686(12) 0.34984(10) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.30667(8) 0.88159(12) 0.16088(9) 0.0221(3) Uani 1 1 d . . . . .
O3 O 0.37856(14) 0.81002(18) 0.01236(14) 0.0479(5) Uani 1 1 d . . . . .
Cl1 Cl 0.71666(4) 0.79865(4) 0.25227(3) 0.03605(18) Uani 1 1 d . . . . .
Cl2 Cl 0.27163(3) 1.01150(4) 0.29701(3) 0.02746(16) 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
C32 C31 O4 108.7(11) . . ?
C32 C31 H31A 110.0 . . ?
O4 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O4 C31 H31B 110.0 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 C33 90.7(11) . . ?
C31 C32 H32A 113.5 . . ?
C33 C32 H32A 113.5 . . ?
C31 C32 H32B 113.5 . . ?
C33 C32 H32B 113.5 . . ?
H32A C32 H32B 110.8 . . ?
C34 C33 C32 114.4(9) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O4 C34 C33 94.9(6) . . ?
O4 C34 H34A 112.8 . . ?
C33 C34 H34A 112.8 . . ?
O4 C34 H34B 112.8 . . ?
C33 C34 H34B 112.8 . . ?
H34A C34 H34B 110.2 . . ?
C34 O4 C31 111.5(6) . . ?
C2 C1 C22 110.99(14) . 3_666 ?
C2 C1 H1A 109.4 . . ?
C22 C1 H1A 109.4 3_666 . ?
C2 C1 H1AB 109.4 . . ?
C22 C1 H1AB 109.4 3_666 . ?
H1A C1 H1AB 108.0 . . ?
C1 C2 C3 109.56(15) . . ?
C1 C2 C4 109.26(14) . . ?
C3 C2 C4 109.97(15) . . ?
C1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C4 C2 H2 109.3 . . ?
C2 C3 C25 108.68(14) . 3_666 ?
C2 C3 H3A 110.0 . . ?
C25 C3 H3A 110.0 3_666 . ?
C2 C3 H3AB 110.0 . . ?
C25 C3 H3AB 110.0 3_666 . ?
H3A C3 H3AB 108.3 . . ?
C2 C4 C5 110.57(14) . . ?
C2 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C2 C4 H4AB 109.5 . . ?
C5 C4 H4AB 109.5 . . ?
H4A C4 H4AB 108.1 . . ?
C6 C5 C26 111.82(14) . 3_666 ?
C6 C5 C4 109.91(14) . . ?
C26 C5 C4 107.82(14) 3_666 . ?
C6 C5 C23 110.16(13) . 3_666 ?
C26 C5 C23 108.37(13) 3_666 3_666 ?
C4 C5 C23 108.68(13) . 3_666 ?
C11 C6 C7 117.52(16) . . ?
C11 C6 C5 121.74(15) . . ?
C7 C6 C5 120.74(15) . . ?
C8 C7 C6 121.66(17) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 119.72(17) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.51(17) . . ?
C10 C9 O1 119.89(16) . . ?
C8 C9 O1 120.54(17) . . ?
C9 C10 C11 121.12(16) . . ?
C9 C10 Cl1 118.79(14) . . ?
C11 C10 Cl1 120.09(14) . . ?
C10 C11 C6 120.46(17) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N1 C12 O1 117.84(16) . . ?
N1 C12 C13 125.60(17) . . ?
O1 C12 C13 116.55(16) . . ?
C14 C13 C12 115.80(16) . . ?
C14 C13 H13 122.1 . . ?
C12 C13 H13 122.1 . . ?
C13 C14 C15 116.59(16) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
N2 C15 O2 117.49(16) . . ?
N2 C15 C14 125.19(17) . . ?
O2 C15 C14 117.32(16) . . ?
C17 C16 C21 119.35(16) . . ?
C17 C16 O2 121.07(17) . . ?
C21 C16 O2 119.50(16) . . ?
C16 C17 C18 119.64(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.77(17) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 117.62(16) . . ?
C20 C19 C22 122.01(15) . . ?
C18 C19 C22 120.29(16) . . ?
C21 C20 C19 120.42(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C16 C21 C20 121.14(17) . . ?
C16 C21 Cl2 118.80(14) . . ?
C20 C21 Cl2 120.06(14) . . ?
C19 C22 C24 112.46(14) . . ?
C19 C22 C1 107.97(14) . 3_666 ?
C24 C22 C1 108.22(14) . 3_666 ?
C19 C22 C23 111.22(14) . . ?
C24 C22 C23 108.14(14) . . ?
C1 C22 C23 108.72(14) 3_666 . ?
C22 C23 C5 110.95(13) . 3_666 ?
C22 C23 H23A 109.4 . . ?
C5 C23 H23A 109.4 3_666 . ?
C22 C23 H23B 109.4 . . ?
C5 C23 H23B 109.4 3_666 . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C22 110.42(14) . . ?
C25 C24 H24A 109.6 . . ?
C22 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C22 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C3 109.59(15) . 3_666 ?
C26 C25 C24 109.51(14) . . ?
C3 C25 C24 109.94(15) 3_666 . ?
C26 C25 H25 109.3 . . ?
C3 C25 H25 109.3 3_666 . ?
C24 C25 H25 109.3 . . ?
C25 C26 C5 110.95(14) . 3_666 ?
C25 C26 H26A 109.4 . . ?
C5 C26 H26A 109.4 3_666 . ?
C25 C26 H26B 109.4 . . ?
C5 C26 H26B 109.4 3_666 . ?
H26A C26 H26B 108.0 . . ?
O3 C27 C28 106.6(2) . . ?
O3 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O3 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 C29 100.6(3) . . ?
C27 C28 H28A 111.6 . . ?
C29 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
C29 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
C28 C29 C30 104.4(3) . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
O3 C30 C29 107.8(3) . . ?
O3 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
O3 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.5 . . ?
C12 N1 N2 118.37(15) . . ?
C15 N2 N1 118.40(15) . . ?
C12 O1 C9 115.94(14) . . ?
C15 O2 C16 115.89(13) . . ?
C30 O3 C27 107.4(2) . . ?
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
C31 C32 1.498(17) . ?
C31 O4 1.577(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.68(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.397(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.397(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C1 C2 1.530(2) . ?
C1 C22 1.543(2) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.530(3) . ?
C2 C4 1.533(2) . ?
C2 H2 1.0000 . ?
C3 C25 1.535(3) 3_666 ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.547(2) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.525(2) . ?
C5 C26 1.537(2) 3_666 ?
C5 C23 1.555(2) 3_666 ?
C6 C11 1.397(2) . ?
C6 C7 1.401(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(3) . ?
C9 O1 1.395(2) . ?
C10 C11 1.390(3) . ?
C10 Cl1 1.7382(18) . ?
C11 H11 0.9500 . ?
C12 N1 1.306(2) . ?
C12 O1 1.374(2) . ?
C12 C13 1.409(2) . ?
C13 C14 1.360(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(2) . ?
C14 H14 0.9500 . ?
C15 N2 1.305(2) . ?
C15 O2 1.368(2) . ?
C16 C17 1.380(3) . ?
C16 C21 1.388(3) . ?
C16 O2 1.398(2) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(2) . ?
C19 C22 1.530(2) . ?
C20 C21 1.389(2) . ?
C20 H20 0.9500 . ?
C21 Cl2 1.7312(18) . ?
C22 C24 1.540(2) . ?
C22 C23 1.550(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.535(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O3 1.420(3) . ?
C27 C28 1.505(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.505(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O3 1.405(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N1 N2 1.363(2) . ?
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
O4 C31 C32 C33 -11.4(17) . . . . ?
C31 C32 C33 C34 38.0(19) . . . . ?
C32 C33 C34 O4 -46.7(13) . . . . ?
C33 C34 O4 C31 35.3(6) . . . . ?
C32 C31 O4 C34 -14.2(16) . . . . ?
C22 C1 C2 C3 -60.40(19) 3_666 . . . ?
C22 C1 C2 C4 60.14(19) 3_666 . . . ?
C1 C2 C3 C25 60.18(19) . . . 3_666 ?
C4 C2 C3 C25 -59.94(18) . . . 3_666 ?
C1 C2 C4 C5 -60.14(19) . . . . ?
C3 C2 C4 C5 60.15(18) . . . . ?
C2 C4 C5 C6 179.59(14) . . . . ?
C2 C4 C5 C26 -58.29(18) . . . 3_666 ?
C2 C4 C5 C23 58.97(18) . . . 3_666 ?
C26 C5 C6 C11 0.9(2) 3_666 . . . ?
C4 C5 C6 C11 120.59(17) . . . . ?
C23 C5 C6 C11 -119.69(17) 3_666 . . . ?
C26 C5 C6 C7 -178.84(16) 3_666 . . . ?
C4 C5 C6 C7 -59.1(2) . . . . ?
C23 C5 C6 C7 60.6(2) 3_666 . . . ?
C11 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C8 -179.27(17) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 O1 -177.65(17) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
O1 C9 C10 C11 178.07(16) . . . . ?
C8 C9 C10 Cl1 -178.44(15) . . . . ?
O1 C9 C10 Cl1 -1.5(2) . . . . ?
C9 C10 C11 C6 -0.5(3) . . . . ?
Cl1 C10 C11 C6 179.10(13) . . . . ?
C7 C6 C11 C10 -0.6(3) . . . . ?
C5 C6 C11 C10 179.68(16) . . . . ?
N1 C12 C13 C14 1.1(3) . . . . ?
O1 C12 C13 C14 -178.48(17) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 N2 -1.9(3) . . . . ?
C13 C14 C15 O2 178.63(17) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
O2 C16 C17 C18 -175.96(16) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C17 C18 C19 C20 -2.7(3) . . . . ?
C17 C18 C19 C22 174.00(16) . . . . ?
C18 C19 C20 C21 1.7(3) . . . . ?
C22 C19 C20 C21 -174.98(16) . . . . ?
C17 C16 C21 C20 -1.8(3) . . . . ?
O2 C16 C21 C20 174.98(16) . . . . ?
C17 C16 C21 Cl2 178.48(14) . . . . ?
O2 C16 C21 Cl2 -4.7(2) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C19 C20 C21 Cl2 -179.78(13) . . . . ?
C20 C19 C22 C24 3.7(2) . . . . ?
C18 C19 C22 C24 -172.87(15) . . . . ?
C20 C19 C22 C1 123.05(17) . . . 3_666 ?
C18 C19 C22 C1 -53.5(2) . . . 3_666 ?
C20 C19 C22 C23 -117.74(17) . . . . ?
C18 C19 C22 C23 65.7(2) . . . . ?
C19 C22 C23 C5 -176.71(13) . . . 3_666 ?
C24 C22 C23 C5 59.34(17) . . . 3_666 ?
C1 C22 C23 C5 -57.95(17) 3_666 . . 3_666 ?
C19 C22 C24 C25 177.19(14) . . . . ?
C1 C22 C24 C25 58.01(18) 3_666 . . . ?
C23 C22 C24 C25 -59.61(18) . . . . ?
C22 C24 C25 C26 60.26(19) . . . . ?
C22 C24 C25 C3 -60.20(19) . . . 3_666 ?
C3 C25 C26 C5 60.86(18) 3_666 . . 3_666 ?
C24 C25 C26 C5 -59.82(18) . . . 3_666 ?
O3 C27 C28 C29 36.7(3) . . . . ?
C27 C28 C29 C30 -27.8(4) . . . . ?
C28 C29 C30 O3 10.8(5) . . . . ?
O1 C12 N1 N2 177.56(16) . . . . ?
C13 C12 N1 N2 -2.0(3) . . . . ?
O2 C15 N2 N1 -179.49(16) . . . . ?
C14 C15 N2 N1 1.0(3) . . . . ?
C12 N1 N2 C15 0.9(3) . . . . ?
N1 C12 O1 C9 9.8(2) . . . . ?
C13 C12 O1 C9 -170.56(16) . . . . ?
C10 C9 O1 C12 90.3(2) . . . . ?
C8 C9 O1 C12 -92.8(2) . . . . ?
N2 C15 O2 C16 26.4(2) . . . . ?
C14 C15 O2 C16 -154.05(17) . . . . ?
C17 C16 O2 C15 -98.5(2) . . . . ?
C21 C16 O2 C15 84.8(2) . . . . ?
C29 C30 O3 C27 12.5(4) . . . . ?
C28 C27 O3 C30 -31.5(3) . . . . ?
