#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:54:35 +0100 (Sat 06 de Nov de 2021) $
#$Revision: 270436 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/34/7243476.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_7243476
loop_
_publ_author_name
'Li, Chang'
'Wu, Di'
'Li, Jiulong'
'Ji, Xu'
'Qi, Luguang'
'Sun, Qin'
'Wang, Aiyu'
'Xie, Chuang'
'Gong, Junbo'
'Chen, Wei'
_publ_section_title
;
 Multicomponent crystals of clotrimazole: a combined theoretical and
 experimental study
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6977
_journal_page_last               6993
_journal_paper_doi               10.1039/D1CE00934F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H18 Cl N2, C7 H3 N2 O6, C2 H6 O'
_chemical_formula_sum            'C31 H27 Cl N4 O7'
_chemical_formula_weight         603.01
_chemical_name_common            'Clotrimazole 3,5-Dinitrobenzoate'
_chemical_name_systematic
'1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazol-3-ium 3,5-Dinitrobenzoate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.931(4)
_cell_angle_beta                 98.041(4)
_cell_angle_gamma                106.569(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8976(4)
_cell_length_b                   12.8529(7)
_cell_length_c                   13.9071(7)
_cell_measurement_reflns_used    10815
_cell_measurement_temperature    294.15
_cell_measurement_theta_max      32.6460
_cell_measurement_theta_min      2.0210
_cell_volume                     1449.97(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284235000
_diffrn_orient_matrix_UB_12      0.0363227000
_diffrn_orient_matrix_UB_13      -0.0298561000
_diffrn_orient_matrix_UB_21      0.0286915000
_diffrn_orient_matrix_UB_22      0.0467575000
_diffrn_orient_matrix_UB_23      0.0438468000
_diffrn_orient_matrix_UB_31      0.0750448000
_diffrn_orient_matrix_UB_32      -0.0093136000
_diffrn_orient_matrix_UB_33      0.0078218000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.721
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7158
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0482
_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)+(0.0537P)²+0.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5490
_reflns_number_total             7158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00934f2.cif
_cod_data_source_block           r20201028d
_cod_depositor_comments
'Adding full bibliography for 7243468--7243476.cif.'
_cod_original_cell_volume        1449.97(13)
_cod_database_code               7243476
_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.
;
_reflns_odcompleteness_completeness 90.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.72
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.9 with sigma of 0.01
 O7-H7A
 0.85 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C9(H9), C28(H28), C27(H27), C26(H26), C25(H25), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C17(H17), C16(H16), C15(H15), C14(H14),
  C13(H13), C7(H7), C5(H5), C3(H3)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.705
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.04799(5) 0.82219(4) 0.16958(4) 0.05431(15) Uani 1 1 d . . . . .
N1 N 0.32410(18) 0.86170(13) 0.41699(10) 0.0467(3) Uani 1 1 d D . . . .
H1 H 0.319(3) 0.8105(17) 0.4536(17) 0.091(8) Uiso 1 1 d D . . . .
N2 N 0.37230(14) 0.94721(10) 0.30119(9) 0.0318(3) Uani 1 1 d . . . . .
C11 C 0.41800(16) 0.96806(11) 0.20480(10) 0.0297(3) Uani 1 1 d . . . . .
C8 C 0.37372(19) 0.85544(13) 0.33141(12) 0.0388(3) Uani 1 1 d . . . . .
H8 H 0.404735 0.796696 0.297476 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2878(2) 0.95885(16) 0.44233(13) 0.0491(4) Uani 1 1 d . . . . .
H10 H 0.249240 0.983502 0.498977 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3174(2) 1.01283(14) 0.37147(12) 0.0408(4) Uani 1 1 d . . . . .
H9 H 0.303595 1.081525 0.369944 0.049 Uiso 1 1 calc R U . . .
C24 C 0.34562(18) 0.85352(12) 0.12242(11) 0.0337(3) Uani 1 1 d . . . . .
C29 C 0.1851(2) 0.78419(14) 0.10337(12) 0.0411(4) Uani 1 1 d . . . . .
C28 C 0.1260(2) 0.68147(15) 0.02904(14) 0.0542(5) Uani 1 1 d . . . . .
H28 H 0.019578 0.636350 0.018598 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2248(3) 0.64642(16) -0.02916(14) 0.0599(5) Uani 1 1 d . . . . .
H27 H 0.185836 0.577231 -0.078373 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3812(3) 0.71402(16) -0.01427(13) 0.0550(5) Uani 1 1 d . . . . .
H26 H 0.447476 0.691531 -0.054738 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4407(2) 0.81562(14) 0.06084(12) 0.0419(4) Uani 1 1 d . . . . .
H25 H 0.547326 0.859875 0.070436 0.050 Uiso 1 1 calc R U . . .
C18 C 0.60366(17) 1.01179(12) 0.22264(10) 0.0316(3) Uani 1 1 d . . . . .
C19 C 0.67742(19) 1.08695(14) 0.17193(12) 0.0404(3) Uani 1 1 d . . . . .
H19 H 0.614549 1.111349 0.128586 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8427(2) 1.12599(15) 0.18491(13) 0.0473(4) Uani 1 1 d . . . . .
H20 H 0.889865 1.176422 0.150501 0.057 Uiso 1 1 calc R U . . .
C21 C 0.9378(2) 1.09075(17) 0.24829(14) 0.0536(5) Uani 1 1 d . . . . .
H21 H 1.049033 1.118399 0.258147 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8669(2) 1.01428(18) 0.29698(14) 0.0550(5) Uani 1 1 d . . . . .
H22 H 0.930592 0.989111 0.339037 0.066 Uiso 1 1 calc R U . . .
C23 C 0.70107(19) 0.97422(15) 0.28401(12) 0.0427(4) Uani 1 1 d . . . . .
H23 H 0.654677 0.921669 0.316744 0.051 Uiso 1 1 calc R U . . .
C12 C 0.35277(17) 1.05912(12) 0.17723(11) 0.0324(3) Uani 1 1 d . . . . .
C17 C 0.4103(2) 1.16935(13) 0.24194(13) 0.0416(4) Uani 1 1 d . . . . .
H17 H 0.484905 1.186270 0.301915 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3571(2) 1.25291(15) 0.21730(16) 0.0523(4) Uani 1 1 d . . . . .
H16 H 0.392626 1.324953 0.262061 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2516(2) 1.23027(17) 0.12669(17) 0.0568(5) Uani 1 1 d . . . . .
H15 H 0.216070 1.286863 0.110420 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1993(2) 1.12415(17) 0.06079(15) 0.0514(4) Uani 1 1 d . . . . .
H14 H 0.130728 1.109348 -0.001202 0.062 Uiso 1 1 calc R U . . .
C13 C 0.24842(18) 1.03841(14) 0.08622(12) 0.0395(3) Uani 1 1 d . . . . .
H13 H 0.210623 0.966292 0.041491 0.047 Uiso 1 1 calc R U . . .
O1 O 0.3629(2) 0.60171(16) 0.43181(14) 0.0950(6) Uani 1 1 d . . . . .
O2 O 0.2948(2) 0.73146(12) 0.53451(10) 0.0683(4) Uani 1 1 d . . . . .
O3 O -0.0699(2) 0.60071(14) 0.74914(14) 0.0816(5) Uani 1 1 d . . . . .
O4 O -0.0920(2) 0.44246(15) 0.78145(13) 0.0823(5) Uani 1 1 d . . . . .
O5 O 0.0873(3) 0.17210(14) 0.57034(19) 0.1036(7) Uani 1 1 d . . . . .
O6 O 0.2348(3) 0.22481(16) 0.46878(17) 0.1045(7) Uani 1 1 d . . . . .
N3 N -0.04373(19) 0.51214(14) 0.73629(12) 0.0542(4) Uani 1 1 d . . . . .
N4 N 0.1579(2) 0.24223(15) 0.53253(16) 0.0713(5) Uani 1 1 d . . . . .
C1 C 0.3035(2) 0.63452(18) 0.50266(13) 0.0549(5) Uani 1 1 d . . . . .
C2 C 0.2244(2) 0.54722(14) 0.55384(12) 0.0423(4) Uani 1 1 d . . . . .
C7 C 0.13490(19) 0.57226(13) 0.62429(12) 0.0408(4) Uani 1 1 d . . . . .
H7 H 0.128706 0.644614 0.645090 0.049 Uiso 1 1 calc R U . . .
C6 C 0.05479(19) 0.48717(14) 0.66313(12) 0.0408(3) Uani 1 1 d . . . . .
C5 C 0.0606(2) 0.37928(14) 0.63533(13) 0.0452(4) Uani 1 1 d . . . . .
H5 H 0.006065 0.323390 0.662288 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1508(2) 0.35801(14) 0.56588(14) 0.0485(4) Uani 1 1 d . . . . .
C3 C 0.2328(2) 0.43916(16) 0.52438(13) 0.0501(4) Uani 1 1 d . . . . .
H3 H 0.292766 0.421469 0.477332 0.060 Uiso 1 1 calc R U . . .
O7 O 0.5422(2) 0.67103(14) 0.30236(13) 0.0731(4) Uani 1 1 d D . . . .
C30 C 0.5063(4) 0.5823(3) 0.2120(3) 0.1084(10) Uani 1 1 d . . . . .
H30A H 0.401074 0.571333 0.172911 0.130 Uiso 1 1 calc R U . . .
H30B H 0.503459 0.512619 0.228964 0.130 Uiso 1 1 calc R U . . .
C31 C 0.6253(4) 0.6076(3) 0.1517(2) 0.1138(11) Uani 1 1 d . . . . .
H31A H 0.596791 0.547407 0.090459 0.171 Uiso 1 1 calc R U . . .
H31B H 0.728801 0.615372 0.189289 0.171 Uiso 1 1 calc R U . . .
H31C H 0.628940 0.676956 0.135416 0.171 Uiso 1 1 calc R U . . .
H7A H 0.481(3) 0.645(3) 0.340(2) 0.132(12) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C8 N1 H1 125.1(16) . . ?
C8 N1 C10 108.28(14) . . ?
C10 N1 H1 126.6(16) . . ?
C8 N2 C11 124.20(12) . . ?
C8 N2 C9 107.35(12) . . ?
C9 N2 C11 128.41(12) . . ?
N2 C11 C24 106.67(11) . . ?
N2 C11 C18 108.62(11) . . ?
N2 C11 C12 109.73(11) . . ?
C24 C11 C18 111.19(11) . . ?
C12 C11 C24 111.96(11) . . ?
C12 C11 C18 108.60(11) . . ?
N1 C8 N2 109.19(14) . . ?
N1 C8 H8 125.4 . . ?
N2 C8 H8 125.4 . . ?
N1 C10 H10 125.9 . . ?
C9 C10 N1 108.12(14) . . ?
C9 C10 H10 125.9 . . ?
N2 C9 H9 126.5 . . ?
C10 C9 N2 107.06(14) . . ?
C10 C9 H9 126.5 . . ?
C29 C24 C11 123.70(13) . . ?
C25 C24 C11 119.83(13) . . ?
C25 C24 C29 116.46(14) . . ?
C24 C29 Cl1 122.28(12) . . ?
C28 C29 Cl1 116.14(14) . . ?
C28 C29 C24 121.57(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.04(18) . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.71(17) . . ?
C26 C27 H27 120.1 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.18(18) . . ?
C25 C26 H26 119.9 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.00(17) . . ?
C26 C25 H25 119.0 . . ?
C19 C18 C11 119.69(13) . . ?
C23 C18 C11 122.40(13) . . ?
C23 C18 C19 117.82(14) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.06(15) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.41(15) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.35(16) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.63(16) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.67(15) . . ?
C22 C23 H23 119.7 . . ?
C17 C12 C11 119.52(13) . . ?
C13 C12 C11 122.11(13) . . ?
C13 C12 C17 118.14(14) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.49(16) . . ?
C16 C17 H17 119.8 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.43(17) . . ?
C15 C16 H16 119.8 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.77(16) . . ?
C14 C15 H15 120.1 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.25(17) . . ?
C13 C14 H14 119.9 . . ?
C12 C13 C14 120.82(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O3 N3 O4 123.89(17) . . ?
O3 N3 C6 118.24(15) . . ?
O4 N3 C6 117.86(16) . . ?
O5 N4 O6 124.9(2) . . ?
O5 N4 C4 118.1(2) . . ?
O6 N4 C4 117.0(2) . . ?
O1 C1 O2 126.90(18) . . ?
O1 C1 C2 116.88(19) . . ?
O2 C1 C2 116.14(16) . . ?
C7 C2 C1 120.76(16) . . ?
C3 C2 C1 119.33(16) . . ?
C3 C2 C7 119.76(15) . . ?
C2 C7 H7 120.7 . . ?
C2 C7 C6 118.62(15) . . ?
C6 C7 H7 120.7 . . ?
C7 C6 N3 119.08(15) . . ?
C5 C6 N3 117.93(15) . . ?
C5 C6 C7 122.97(15) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 C6 116.65(15) . . ?
C4 C5 H5 121.7 . . ?
C5 C4 N4 118.34(17) . . ?
C5 C4 C3 122.98(16) . . ?
C3 C4 N4 118.66(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.01(16) . . ?
C4 C3 H3 120.5 . . ?
C30 O7 H7A 106(2) . . ?
O7 C30 H30A 109.4 . . ?
O7 C30 H30B 109.4 . . ?
O7 C30 C31 111.2(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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
Cl1 C29 1.7401(17) . ?
N1 H1 0.913(10) . ?
N1 C8 1.320(2) . ?
N1 C10 1.361(2) . ?
N2 C11 1.5116(17) . ?
N2 C8 1.3405(19) . ?
N2 C9 1.3799(19) . ?
C11 C24 1.547(2) . ?
C11 C18 1.5491(19) . ?
C11 C12 1.5426(19) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.340(2) . ?
C9 H9 0.9300 . ?
C24 C29 1.402(2) . ?
C24 C25 1.392(2) . ?
C29 C28 1.389(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.372(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(2) . ?
C25 H25 0.9300 . ?
C18 C19 1.391(2) . ?
C18 C23 1.389(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9300 . ?
C12 C17 1.402(2) . ?
C12 C13 1.384(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.392(2) . ?
C13 H13 0.9300 . ?
O1 C1 1.231(2) . ?
O2 C1 1.254(2) . ?
O3 N3 1.206(2) . ?
O4 N3 1.220(2) . ?
O5 N4 1.211(3) . ?
O6 N4 1.213(3) . ?
N3 C6 1.473(2) . ?
N4 C4 1.479(2) . ?
C1 C2 1.519(2) . ?
C2 C7 1.386(2) . ?
C2 C3 1.384(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(2) . ?
C6 C5 1.372(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.369(2) . ?
C4 C3 1.381(3) . ?
C3 H3 0.9300 . ?
O7 C30 1.421(3) . ?
O7 H7A 0.861(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.450(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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
Cl1 C29 C28 C27 177.97(14) . . . . ?
N1 C10 C9 N2 0.22(19) . . . . ?
N2 C11 C24 C29 49.67(17) . . . . ?
N2 C11 C24 C25 -131.81(13) . . . . ?
N2 C11 C18 C19 -148.25(13) . . . . ?
N2 C11 C18 C23 35.22(18) . . . . ?
N2 C11 C12 C17 64.08(16) . . . . ?
N2 C11 C12 C13 -121.37(14) . . . . ?
C11 N2 C8 N1 -178.54(13) . . . . ?
C11 N2 C9 C10 178.05(14) . . . . ?
C11 C24 C29 Cl1 1.5(2) . . . . ?
C11 C24 C29 C28 -179.44(14) . . . . ?
C11 C24 C25 C26 -179.66(14) . . . . ?
C11 C18 C19 C20 -178.87(14) . . . . ?
C11 C18 C23 C22 179.09(16) . . . . ?
C11 C12 C17 C16 178.10(14) . . . . ?
C11 C12 C13 C14 -176.02(14) . . . . ?
C8 N1 C10 C9 -0.6(2) . . . . ?
C8 N2 C11 C24 40.68(17) . . . . ?
C8 N2 C11 C18 -79.25(16) . . . . ?
C8 N2 C11 C12 162.16(13) . . . . ?
C8 N2 C9 C10 0.22(18) . . . . ?
C10 N1 C8 N2 0.73(19) . . . . ?
C9 N2 C11 C24 -136.82(15) . . . . ?
C9 N2 C11 C18 103.24(16) . . . . ?
C9 N2 C11 C12 -15.34(19) . . . . ?
C9 N2 C8 N1 -0.59(18) . . . . ?
C24 C11 C18 C19 94.67(15) . . . . ?
C24 C11 C18 C23 -81.87(16) . . . . ?
C24 C11 C12 C17 -177.67(12) . . . . ?
C24 C11 C12 C13 -3.12(18) . . . . ?
C24 C29 C28 C27 -1.1(3) . . . . ?
C29 C24 C25 C26 -1.0(2) . . . . ?
C29 C28 C27 C26 -0.8(3) . . . . ?
C28 C27 C26 C25 1.8(3) . . . . ?
C27 C26 C25 C24 -0.8(3) . . . . ?
C25 C24 C29 Cl1 -177.03(12) . . . . ?
C25 C24 C29 C28 2.0(2) . . . . ?
C18 C11 C24 C29 167.93(13) . . . . ?
C18 C11 C24 C25 -13.54(18) . . . . ?
C18 C11 C12 C17 -54.51(16) . . . . ?
C18 C11 C12 C13 120.03(14) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C18 C23 C22 2.5(2) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C23 C18 C19 C20 -2.2(2) . . . . ?
C12 C11 C24 C29 -70.38(17) . . . . ?
C12 C11 C24 C25 108.14(15) . . . . ?
C12 C11 C18 C19 -28.96(17) . . . . ?
C12 C11 C18 C23 154.51(14) . . . . ?
C12 C17 C16 C15 -2.7(3) . . . . ?
C17 C12 C13 C14 -1.4(2) . . . . ?
C17 C16 C15 C14 0.0(3) . . . . ?
C16 C15 C14 C13 1.9(3) . . . . ?
C15 C14 C13 C12 -1.2(2) . . . . ?
C13 C12 C17 C16 3.3(2) . . . . ?
O1 C1 C2 C7 -170.77(18) . . . . ?
O1 C1 C2 C3 4.7(3) . . . . ?
O2 C1 C2 C7 6.2(3) . . . . ?
O2 C1 C2 C3 -178.35(17) . . . . ?
O3 N3 C6 C7 10.4(2) . . . . ?
O3 N3 C6 C5 -168.59(18) . . . . ?
O4 N3 C6 C7 -168.55(17) . . . . ?
O4 N3 C6 C5 12.5(2) . . . . ?
O5 N4 C4 C5 -2.1(3) . . . . ?
O5 N4 C4 C3 179.1(2) . . . . ?
O6 N4 C4 C5 177.90(19) . . . . ?
O6 N4 C4 C3 -0.9(3) . . . . ?
N3 C6 C5 C4 178.87(15) . . . . ?
N4 C4 C3 C2 178.84(16) . . . . ?
C1 C2 C7 C6 175.07(15) . . . . ?
C1 C2 C3 C4 -175.31(16) . . . . ?
C2 C7 C6 N3 -178.59(14) . . . . ?
C2 C7 C6 C5 0.3(2) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C7 C6 C5 C4 0.0(3) . . . . ?
C6 C5 C4 N4 -178.94(16) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C3 C2 C7 C6 -0.4(2) . . . . ?
