#------------------------------------------------------------------------------
#$Date: 2021-11-25 01:20:04 +0200 (Thu, 25 Nov 2021) $
#$Revision: 270865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565399.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_1565399
loop_
_publ_author_name
'Singh, Hanuman'
'Chenna, Akshay'
'Gangwar, Upanshu'
'Borah, Julie'
'Goel, Gaurav'
'Haridas, V.'
_publ_section_title
;
 Bispidine as a β-strand nucleator: from a β-arch to self-assembled
 cages and vesicles
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04860K
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_sum            'C31 H54 Cl6 N4 O6'
_chemical_formula_weight         791.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.342(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5887(4)
_cell_length_b                   12.1505(4)
_cell_length_c                   14.5684(6)
_cell_measurement_reflns_used    15631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      3.281
_cell_volume                     2034.54(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26899
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.281
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73263
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                4808
_reflns_number_total             6866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04860k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1565399
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.528(2) 0.1548(19) 1.032(2) 0.381(18) Uani 0.564(18) 1 d D U P A 1
Cl5 Cl 0.5885(15) 0.3779(9) 1.0088(14) 0.236(9) Uani 0.564(18) 1 d D . P A 1
Cl6 Cl 0.7256(10) 0.2421(17) 1.1255(5) 0.240(9) Uani 0.564(18) 1 d D . P A 1
Cl4A Cl 0.608(2) 0.1331(17) 1.081(2) 0.313(18) Uani 0.436(18) 1 d D . P A 2
Cl5A Cl 0.5164(12) 0.285(2) 0.9511(8) 0.229(11) Uani 0.436(18) 1 d D . P A 2
Cl6A Cl 0.6753(18) 0.3644(17) 1.0846(13) 0.263(14) Uani 0.436(18) 1 d D U P A 2
C31 C 0.6423(8) 0.2459(8) 1.0179(6) 0.152(5) Uani 1 1 d D . . . .
H31A H 0.685703 0.225272 0.967058 0.182 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.2701(2) 0.4963(3) 0.2837(2) 0.1234(9) Uani 1 1 d . . . . .
Cl2 Cl 0.48062(19) 0.5588(2) 0.21742(19) 0.1102(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3508(3) 0.3738(4) 0.1371(3) 0.1724(17) Uani 1 1 d . . . . .
O1 O 0.8389(3) 0.7909(3) 0.3035(3) 0.0604(11) Uani 1 1 d . . . . .
O2 O 0.7033(4) 0.6617(4) 0.2565(4) 0.0798(14) Uani 1 1 d . . . . .
O3 O 0.6958(4) 0.5857(3) 0.4767(3) 0.0655(11) Uani 1 1 d . . . . .
O4 O 0.8875(4) 0.1963(4) 0.5702(3) 0.0634(11) Uani 1 1 d . . . . .
O5 O 0.8117(4) 0.2057(5) 0.8713(3) 0.0774(13) Uani 1 1 d . . . . .
O6 O 1.0020(4) 0.1674(5) 0.8650(4) 0.0868(16) Uani 1 1 d . . . . .
N1 N 0.8589(4) 0.6225(4) 0.3599(3) 0.0537(11) Uani 1 1 d . . . . .
H1A H 0.923785 0.645824 0.388445 0.064 Uiso 1 1 calc R U . . .
N2 N 0.6474(4) 0.4166(4) 0.4202(3) 0.0527(11) Uani 1 1 d . . . . .
N3 N 0.6939(4) 0.2213(4) 0.5403(3) 0.0530(11) Uani 1 1 d . . . . .
N4 N 0.9022(4) 0.2519(5) 0.7481(3) 0.0583(12) Uani 1 1 d . . . . .
H4A H 0.969344 0.259773 0.729779 0.070 Uiso 1 1 calc R U . . .
C1 C 0.7738(5) 0.8822(5) 0.2532(5) 0.0640(16) Uani 1 1 d . . . . .
C2 C 0.6601(6) 0.8990(7) 0.2886(7) 0.088(2) Uani 1 1 d . . . . .
H2A H 0.612182 0.835074 0.275147 0.133 Uiso 1 1 calc R U . . .
H2B H 0.621844 0.962143 0.259112 0.133 Uiso 1 1 calc R U . . .
H2C H 0.673030 0.910477 0.354270 0.133 Uiso 1 1 calc R U . . .
C3 C 0.7640(9) 0.8600(8) 0.1505(6) 0.098(3) Uani 1 1 d . . . . .
H3A H 0.840353 0.852013 0.132537 0.147 Uiso 1 1 calc R U . . .
H3B H 0.724759 0.920375 0.117377 0.147 Uiso 1 1 calc R U . . .
H3C H 0.720486 0.793555 0.136447 0.147 Uiso 1 1 calc R U . . .
C4 C 0.8531(7) 0.9791(6) 0.2777(7) 0.088(2) Uani 1 1 d . . . . .
H4B H 0.860696 0.991464 0.343276 0.132 Uiso 1 1 calc R U . . .
H4C H 0.820814 1.043464 0.245903 0.132 Uiso 1 1 calc R U . . .
H4D H 0.928299 0.964102 0.259517 0.132 Uiso 1 1 calc R U . . .
C5 C 0.7917(5) 0.6896(5) 0.3032(4) 0.0559(14) Uani 1 1 d . . . . .
C6 C 0.8218(5) 0.5097(5) 0.3732(4) 0.0520(13) Uani 1 1 d . . . . .
H6A H 0.800797 0.474842 0.312716 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9206(5) 0.4446(5) 0.4283(4) 0.0594(15) Uani 1 1 d . . . . .
H7A H 0.949410 0.486347 0.483242 0.071 Uiso 1 1 calc R U . . .
H7B H 0.889134 0.376074 0.448511 0.071 Uiso 1 1 calc R U . . .
C8 C 1.0223(5) 0.4183(6) 0.3758(5) 0.0669(16) Uani 1 1 d . . . . .
H8A H 1.053332 0.487370 0.354247 0.080 Uiso 1 1 calc R U . . .
C9 C 0.9884(8) 0.3460(9) 0.2945(7) 0.111(3) Uani 1 1 d . . . . .
H9A H 1.057045 0.321023 0.270292 0.166 Uiso 1 1 calc R U . . .
H9B H 0.940332 0.386532 0.247682 0.166 Uiso 1 1 calc R U . . .
H9C H 0.945971 0.283776 0.313178 0.166 Uiso 1 1 calc R U . . .
C10 C 1.1167(8) 0.3618(11) 0.4404(7) 0.116(3) Uani 1 1 d . . . . .
H10A H 1.092679 0.288115 0.452458 0.175 Uiso 1 1 calc R U . . .
H10B H 1.130138 0.401859 0.497576 0.175 Uiso 1 1 calc R U . . .
H10C H 1.187131 0.359477 0.412220 0.175 Uiso 1 1 calc R U . . .
C11 C 0.7152(5) 0.5093(5) 0.4271(4) 0.0508(13) Uani 1 1 d . . . . .
C12 C 0.6088(5) 0.2209(5) 0.3754(4) 0.0588(15) Uani 1 1 d . . . . .
H12A H 0.602868 0.173490 0.320602 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6527(5) 0.3327(5) 0.3480(4) 0.0567(14) Uani 1 1 d . . . . .
H13A H 0.732599 0.325327 0.335479 0.068 Uiso 1 1 calc R U . . .
H13B H 0.606402 0.356938 0.291470 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5410(5) 0.4195(5) 0.4643(4) 0.0567(14) Uani 1 1 d . . . . .
H14A H 0.479573 0.453941 0.422562 0.068 Uiso 1 1 calc R U . . .
H14B H 0.554273 0.464220 0.519792 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5011(5) 0.3047(5) 0.4901(4) 0.0551(14) Uani 1 1 d . . . . .
H15A H 0.424091 0.312444 0.510360 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5797(5) 0.2497(5) 0.5678(4) 0.0547(14) Uani 1 1 d . . . . .
H16A H 0.590734 0.298775 0.620686 0.066 Uiso 1 1 calc R U . . .
H16B H 0.542436 0.183319 0.586343 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6900(6) 0.1645(5) 0.4517(4) 0.0616(15) Uani 1 1 d . . . . .
H17A H 0.664109 0.089386 0.458651 0.074 Uiso 1 1 calc R U . . .
H17B H 0.767831 0.161783 0.433894 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4876(5) 0.2317(6) 0.4040(4) 0.0646(16) Uani 1 1 d . . . . .
H18A H 0.457294 0.160007 0.417903 0.078 Uiso 1 1 calc R U . . .
H18B H 0.434792 0.265216 0.354810 0.078 Uiso 1 1 calc R U . . .
C19 C 0.7958(5) 0.2296(4) 0.5950(4) 0.0517(13) Uani 1 1 d . . . . .
C20 C 0.7989(4) 0.2881(5) 0.6870(4) 0.0493(13) Uani 1 1 d . . . . .
H20A H 0.728960 0.269362 0.715027 0.059 Uiso 1 1 calc R U . . .
C21 C 0.8025(5) 0.4124(5) 0.6712(4) 0.0525(13) Uani 1 1 d . . . . .
H21A H 0.876803 0.430789 0.651155 0.063 Uiso 1 1 calc R U . . .
H21B H 0.742344 0.431220 0.621134 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7862(6) 0.4839(6) 0.7544(4) 0.0647(16) Uani 1 1 d . . . . .
H22A H 0.841293 0.459922 0.807303 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8141(7) 0.6027(6) 0.7311(7) 0.089(2) Uani 1 1 d . . . . .
H23A H 0.763313 0.625848 0.677285 0.133 Uiso 1 1 calc R U . . .
H23B H 0.893427 0.607508 0.718933 0.133 Uiso 1 1 calc R U . . .
H23C H 0.803075 0.649507 0.782351 0.133 Uiso 1 1 calc R U . . .
C24 C 0.6648(8) 0.4750(8) 0.7799(6) 0.100(3) Uani 1 1 d . . . . .
H24A H 0.609829 0.496199 0.727898 0.150 Uiso 1 1 calc R U . . .
H24B H 0.656895 0.522603 0.831250 0.150 Uiso 1 1 calc R U . . .
H24C H 0.650046 0.400331 0.796635 0.150 Uiso 1 1 calc R U . . .
C25 C 0.8963(6) 0.2072(6) 0.8312(5) 0.0638(16) Uani 1 1 d . . . . .
C26 C 1.0268(7) 0.1188(8) 0.9581(6) 0.089(2) Uani 1 1 d . . . . .
C27 C 1.1467(10) 0.0809(14) 0.9632(9) 0.154(6) Uani 1 1 d . . . . .
H27A H 1.148076 0.008581 0.936852 0.231 Uiso 1 1 calc R U . . .
H27B H 1.181045 0.078614 1.026755 0.231 Uiso 1 1 calc R U . . .
H27C H 1.190032 0.130542 0.929417 0.231 Uiso 1 1 calc R U . . .
C28 C 0.9502(12) 0.0205(10) 0.9668(9) 0.136(4) Uani 1 1 d . . . . .
H28A H 0.949972 -0.025329 0.913097 0.204 Uiso 1 1 calc R U . . .
H28B H 0.872359 0.044764 0.971633 0.204 Uiso 1 1 calc R U . . .
H28C H 0.979319 -0.020574 1.021092 0.204 Uiso 1 1 calc R U . . .
C29 C 1.0178(14) 0.2109(12) 1.0271(8) 0.152(5) Uani 1 1 d . . . . .
H29A H 1.027109 0.181218 1.088659 0.229 Uiso 1 1 calc R U . . .
H29B H 0.942944 0.245415 1.014502 0.229 Uiso 1 1 calc R U . . .
H29C H 1.077627 0.264252 1.021718 0.229 Uiso 1 1 calc R U . . .
C30 C 0.3439(7) 0.5063(9) 0.1853(7) 0.099(2) Uani 1 1 d . . . . .
H30A H 0.300727 0.555416 0.139860 0.118 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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Cl5A C31 Cl4A 106.6(12) . . ?
Cl5 C31 Cl6 104.5(10) . . ?
Cl5A C31 Cl6A 101.5(12) . . ?
Cl4A C31 Cl6A 113.9(14) . . ?
Cl5 C31 Cl4 109.0(11) . . ?
Cl6 C31 Cl4 102.4(13) . . ?
Cl5 C31 H31A 113.4 . . ?
Cl6 C31 H31A 113.4 . . ?
Cl4 C31 H31A 113.4 . . ?
C5 O1 C1 120.1(4) . . ?
C25 O6 C26 122.7(6) . . ?
C5 N1 C6 119.9(5) . . ?
C5 N1 H1A 120.1 . . ?
C6 N1 H1A 120.1 . . ?
C11 N2 C14 117.2(4) . . ?
C11 N2 C13 123.1(4) . . ?
C14 N2 C13 116.5(5) . . ?
C19 N3 C17 119.1(5) . . ?
C19 N3 C16 125.0(5) . . ?
C17 N3 C16 115.1(5) . . ?
C25 N4 C20 122.7(5) . . ?
C25 N4 H4A 118.7 . . ?
C20 N4 H4A 118.7 . . ?
O1 C1 C2 110.3(5) . . ?
O1 C1 C3 109.0(6) . . ?
C2 C1 C3 114.2(7) . . ?
O1 C1 C4 102.2(5) . . ?
C2 C1 C4 110.5(6) . . ?
C3 C1 C4 109.9(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
H4B C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
O2 C5 N1 124.3(5) . . ?
O2 C5 O1 125.1(6) . . ?
N1 C5 O1 110.6(5) . . ?
N1 C6 C7 110.0(5) . . ?
N1 C6 C11 109.8(4) . . ?
C7 C6 C11 108.9(4) . . ?
N1 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C11 C6 H6A 109.3 . . ?
C8 C7 C6 114.9(5) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C10 108.9(7) . . ?
C9 C8 C7 112.5(6) . . ?
C10 C8 C7 109.1(6) . . ?
C9 C8 H8A 108.8 . . ?
C10 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 N2 121.6(5) . . ?
O3 C11 C6 121.3(5) . . ?
N2 C11 C6 117.0(5) . . ?
C18 C12 C17 110.2(5) . . ?
C18 C12 C13 110.3(5) . . ?
C17 C12 C13 113.4(5) . . ?
C18 C12 H12A 107.6 . . ?
C17 C12 H12A 107.6 . . ?
C13 C12 H12A 107.6 . . ?
N2 C13 C12 112.7(5) . . ?
N2 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N2 C14 C15 112.6(5) . . ?
N2 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C18 110.3(5) . . ?
C16 C15 C14 114.4(5) . . ?
C18 C15 C14 109.3(5) . . ?
C16 C15 H15A 107.5 . . ?
C18 C15 H15A 107.5 . . ?
C14 C15 H15A 107.5 . . ?
N3 C16 C15 112.1(5) . . ?
N3 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N3 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 C12 112.2(5) . . ?
N3 C17 H17A 109.2 . . ?
C12 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C12 C18 C15 105.8(5) . . ?
C12 C18 H18A 110.6 . . ?
C15 C18 H18A 110.6 . . ?
C12 C18 H18B 110.6 . . ?
C15 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
O4 C19 N3 121.8(5) . . ?
O4 C19 C20 119.3(5) . . ?
N3 C19 C20 118.8(5) . . ?
N4 C20 C19 108.8(5) . . ?
N4 C20 C21 110.6(5) . . ?
C19 C20 C21 109.2(4) . . ?
N4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C22 C21 C20 115.8(5) . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C24 C22 C21 111.7(5) . . ?
C24 C22 C23 110.8(6) . . ?
C21 C22 C23 108.1(6) . . ?
C24 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N4 125.8(6) . . ?
O5 C25 O6 125.1(6) . . ?
N4 C25 O6 109.1(6) . . ?
C27 C26 O6 104.2(7) . . ?
C27 C26 C28 108.3(11) . . ?
O6 C26 C28 110.4(7) . . ?
C27 C26 C29 110.2(11) . . ?
O6 C26 C29 107.0(8) . . ?
C28 C26 C29 116.1(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl2 C30 Cl3 111.2(5) . . ?
Cl2 C30 Cl1 109.3(6) . . ?
Cl3 C30 Cl1 108.2(6) . . ?
Cl2 C30 H30A 109.4 . . ?
Cl3 C30 H30A 109.4 . . ?
Cl1 C30 H30A 109.4 . . ?
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
Cl4 C31 1.758(9) . ?
Cl5 C31 1.719(9) . ?
Cl6 C31 1.733(8) . ?
Cl4A C31 1.725(9) . ?
Cl5A C31 1.713(9) . ?
Cl6A C31 1.751(9) . ?
C31 H31A 0.9800 . ?
Cl1 C30 1.766(11) . ?
Cl2 C30 1.716(9) . ?
Cl3 C30 1.763(11) . ?
O1 C5 1.346(7) . ?
O1 C1 1.482(7) . ?
O2 C5 1.204(7) . ?
O3 C11 1.216(7) . ?
O4 C19 1.234(7) . ?
O5 C25 1.203(8) . ?
O6 C25 1.351(8) . ?
O6 C26 1.474(9) . ?
N1 C5 1.338(8) . ?
N1 C6 1.456(7) . ?
N1 H1A 0.8600 . ?
N2 C11 1.369(7) . ?
N2 C14 1.462(7) . ?
N2 C13 1.471(7) . ?
N3 C19 1.341(8) . ?
N3 C17 1.459(8) . ?
N3 C16 1.472(7) . ?
N4 C25 1.337(8) . ?
N4 C20 1.465(7) . ?
N4 H4A 0.8600 . ?
C1 C2 1.489(10) . ?
C1 C3 1.509(12) . ?
C1 C4 1.509(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C6 C7 1.531(8) . ?
C6 C11 1.546(8) . ?
C6 H6A 0.9800 . ?
C7 C8 1.519(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.486(12) . ?
C8 C10 1.514(11) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C18 1.521(9) . ?
C12 C17 1.525(9) . ?
C12 C13 1.521(8) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.531(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.514(9) . ?
C15 C18 1.528(9) . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.513(8) . ?
C20 C21 1.530(8) . ?
C20 H20A 0.9800 . ?
C21 C22 1.522(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.504(11) . ?
C22 C23 1.527(11) . ?
C22 H22A 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.457(14) . ?
C26 C28 1.502(14) . ?
C26 C29 1.516(16) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O1 C1 C2 58.4(8) . . . . ?
C5 O1 C1 C3 -67.8(7) . . . . ?
C5 O1 C1 C4 175.9(6) . . . . ?
C6 N1 C5 O2 -4.7(9) . . . . ?
C6 N1 C5 O1 177.5(5) . . . . ?
C1 O1 C5 O2 8.4(10) . . . . ?
C1 O1 C5 N1 -173.8(5) . . . . ?
C5 N1 C6 C7 171.2(5) . . . . ?
C5 N1 C6 C11 -68.9(7) . . . . ?
N1 C6 C7 C8 -71.3(7) . . . . ?
C11 C6 C7 C8 168.3(5) . . . . ?
C6 C7 C8 C9 -63.3(8) . . . . ?
C6 C7 C8 C10 175.8(7) . . . . ?
C14 N2 C11 O3 8.6(8) . . . . ?
C13 N2 C11 O3 167.3(5) . . . . ?
C14 N2 C11 C6 -174.8(5) . . . . ?
C13 N2 C11 C6 -16.0(8) . . . . ?
N1 C6 C11 O3 -23.7(7) . . . . ?
C7 C6 C11 O3 96.9(6) . . . . ?
N1 C6 C11 N2 159.7(5) . . . . ?
C7 C6 C11 N2 -79.7(6) . . . . ?
C11 N2 C13 C12 157.2(5) . . . . ?
C14 N2 C13 C12 -43.9(7) . . . . ?
C18 C12 C13 N2 53.6(7) . . . . ?
C17 C12 C13 N2 -70.5(7) . . . . ?
C11 N2 C14 C15 -154.9(5) . . . . ?
C13 N2 C14 C15 44.9(7) . . . . ?
N2 C14 C15 C16 69.0(7) . . . . ?
N2 C14 C15 C18 -55.2(7) . . . . ?
C19 N3 C16 C15 141.7(5) . . . . ?
C17 N3 C16 C15 -48.2(6) . . . . ?
C18 C15 C16 N3 55.8(6) . . . . ?
C14 C15 C16 N3 -67.8(7) . . . . ?
C19 N3 C17 C12 -141.2(5) . . . . ?
C16 N3 C17 C12 48.0(6) . . . . ?
C18 C12 C17 N3 -55.8(6) . . . . ?
C13 C12 C17 N3 68.3(7) . . . . ?
C17 C12 C18 C15 62.2(6) . . . . ?
C13 C12 C18 C15 -63.7(6) . . . . ?
C16 C15 C18 C12 -62.5(6) . . . . ?
C14 C15 C18 C12 64.1(6) . . . . ?
C17 N3 C19 O4 4.5(8) . . . . ?
C16 N3 C19 O4 174.2(5) . . . . ?
C17 N3 C19 C20 -179.7(5) . . . . ?
C16 N3 C19 C20 -9.9(8) . . . . ?
C25 N4 C20 C19 -123.4(6) . . . . ?
C25 N4 C20 C21 116.6(6) . . . . ?
O4 C19 C20 N4 -25.5(7) . . . . ?
N3 C19 C20 N4 158.6(5) . . . . ?
O4 C19 C20 C21 95.4(6) . . . . ?
N3 C19 C20 C21 -80.6(6) . . . . ?
N4 C20 C21 C22 -69.8(6) . . . . ?
C19 C20 C21 C22 170.5(5) . . . . ?
C20 C21 C22 C24 -68.0(7) . . . . ?
C20 C21 C22 C23 169.9(6) . . . . ?
C20 N4 C25 O5 -11.5(11) . . . . ?
C20 N4 C25 O6 170.9(6) . . . . ?
C26 O6 C25 O5 -1.5(12) . . . . ?
C26 O6 C25 N4 176.1(7) . . . . ?
C25 O6 C26 C27 176.4(10) . . . . ?
C25 O6 C26 C28 60.3(11) . . . . ?
C25 O6 C26 C29 -66.8(11) . . . . ?
