#------------------------------------------------------------------------------
#$Date: 2020-12-06 09:41:43 +0100 (dom 06 de dic de 2020) $
#$Revision: 259587 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/16/7241680.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_7241680
loop_
_publ_author_name
'Leduskrasts, Kaspars'
'Suna, Edgars'
_publ_section_title
;
 Aggregation induced emission in one easy step: pyridinium AIEgens and
 counter ion effect
;
_journal_issue                   62
_journal_name_full               'RSC Advances'
_journal_page_first              38107
_journal_page_last               38113
_journal_paper_doi               10.1039/D0RA07137D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '(C23 H17 N2), (Cl O4), (C H4 O)'
_chemical_formula_sum            'C24 H21 Cl N2 O5'
_chemical_formula_weight         452.89
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2020-03-07 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.889(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7838(1)
_cell_length_b                   7.8328(1)
_cell_length_c                   23.3380(2)
_cell_measurement_reflns_used    14343
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      77.0990
_cell_measurement_theta_min      3.8550
_cell_volume                     2091.12(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -35.00   0.50    0.19    --  -47.95 -50.00-165.00  164
  2  ω    -57.00  25.00   0.50    0.19    --  -47.95  50.00 -19.00  164
  3  ω     -5.00  55.00   0.50    0.19    --   47.95 -50.00-165.00  120
  4  ω     55.00  80.00   0.50    0.19    --   47.95  50.00 -19.00   50
  5  ω   -120.00 -94.00   0.50    0.71    --  -86.25 -50.00-165.00   52
  6  ω    -57.00 -32.00   0.50    0.71    --  -86.25  50.00 -19.00   50
  7  ω     99.00 177.00   0.50    0.71    --  107.75  50.00 -19.00  156
  8  ω   -119.00 -81.00   0.50    0.19    --  -47.95-125.00 -30.00   76
  9  ω   -116.00 -88.00   0.50    0.19    --  -47.95 -77.00  60.00   56
 10  ω    -46.00 -18.00   0.50    0.71    --  -86.25  45.00 120.00   56
 11  ω    -51.00 -16.00   0.50    0.71    --  -86.25  45.00-180.00   70
 12  ω     36.00  65.00   0.50    0.71    --  107.75 -61.00 150.00   58
 13  ω     37.00  63.00   0.50    0.71    --  107.75 -61.00-180.00   52
 14  ω     38.00  63.00   0.50    0.71    --  107.75 -61.00  90.00   50
 15  ω    138.00 164.00   0.50    0.71    --  107.75 125.00-120.00   52
 16  ω    153.00 178.00   0.50    0.71    --  107.75  61.00  60.00   50
 17  ω     37.00  69.00   0.50    0.71    --  107.75 -61.00 -90.00   64
 18  ω    119.00 161.00   0.50    0.71    --  107.75  61.00   0.00   84
 19  ω     38.00  93.00   0.50    0.71    --  107.75 -94.00 120.00  110
 20  ω     43.00  69.00   0.50    0.71    --  107.75 -77.00 150.00   52
 21  ω     79.00 104.00   0.50    0.71    --  107.75 -77.00 150.00   50
 22  ω     54.00  93.00   0.50    0.71    --  107.75 -77.00 -30.00   78
 23  ω     92.00 119.00   0.50    0.71    --  107.75 125.00-120.00   54
 24  ω     35.00  60.00   0.50    0.71    --  107.75 -61.00  60.00   50
 25  ω     51.00  91.00   0.50    0.71    --  107.75 -77.00-180.00   80
 26  ω     96.00 178.00   0.50    0.71    --  107.75  15.00 120.00  164
 27  ω     95.00 149.00   0.50    0.71    --  107.75  45.00 120.00  108
 28  ω     35.00  70.00   0.50    0.71    --  107.75 -61.00-120.00   70
 29  ω     45.00  70.00   0.50    0.71    --  107.75 -77.00 -90.00   50
 30  ω     39.00  64.00   0.50    0.71    --  107.75 -61.00 -30.00   50
 31  ω     42.00  71.00   0.50    0.71    --  107.75 -61.00 120.00   58
 32  ω    105.00 143.00   0.50    0.71    --  107.75  61.00  60.00   76
 33  ω    140.00 166.00   0.50    0.71    --  107.75  61.00-120.00   52
 34  ω     97.00 127.00   0.50    0.71    --  107.75  45.00-120.00   60
 35  ω     90.00 132.00   0.50    0.71    --  107.75  77.00 -60.00   84
 36  ω    137.00 162.00   0.50    0.71    --  107.75  77.00 -60.00   50
 37  ω     96.00 121.00   0.50    0.71    --  107.75  30.00  90.00   50
 38  ω    136.00 161.00   0.50    0.71    --  107.75  30.00  90.00   50
 39  ω     35.00  68.00   0.50    0.71    --  107.75 -77.00   0.00   66
 40  ω     41.00  69.00   0.50    0.71    --  107.75 -61.00  30.00   56
 41  ω     95.00 121.00   0.50    0.71    --  107.75  15.00-150.00   52
 42  ω    152.00 177.00   0.50    0.71    --  107.75  15.00-150.00   50
 43  ω     74.00 100.00   0.50    0.71    --  107.75 -77.00-150.00   52
 44  ω     64.00  90.00   0.50    0.71    --  107.75 -77.00  30.00   52
 45  ω    113.00 139.00   0.50    0.71    --  107.75  61.00  30.00   52
 46  ω    124.00 149.00   0.50    0.71    --  107.75  77.00-180.00   50
 47  ω     92.00 118.00   0.50    0.71    --  107.75  77.00-150.00   52
 48  ω     91.00 119.00   0.50    0.71    --  107.75  61.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129422000
_diffrn_orient_matrix_UB_12      -0.0058916000
_diffrn_orient_matrix_UB_13      0.0640932000
_diffrn_orient_matrix_UB_21      -0.1052163000
_diffrn_orient_matrix_UB_22      -0.1213983000
_diffrn_orient_matrix_UB_23      -0.0189191000
_diffrn_orient_matrix_UB_31      0.0830937000
_diffrn_orient_matrix_UB_32      -0.1546569000
_diffrn_orient_matrix_UB_33      0.0124639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24797
_diffrn_reflns_theta_full        77.3938
_diffrn_reflns_theta_max         77.39
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.96012
_exptl_absorpt_correction_T_min  0.87141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.4384
_exptl_crystal_description       Needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.5416
_refine_diff_density_min         -1.1223
_refine_diff_density_rms         0.0873
_refine_ls_d_res_high            0.7900
_refine_ls_d_res_low             11.4393
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0517
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1168P)²+3.9079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2318
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                4025
_reflns_number_total             4427
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           kl1301
_cod_original_formula_sum        'C24 H21 Cl1 N2 O5'
_cod_database_code               7241680
_chemical_oxdiff_formula         'C96 H84 Cl4 N8 O20'
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
011d6af67644d2d31096c793c28705c2bd00098cbb7
;
_diffrn_oxdiff_digest_hkl
;
014317260f68d9e621d3d1c72fe9ddcc5c1205
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: O1M(0.5) H1Ma(0.5) O2M(0.5) H2Ma(0.5) H1Mc(0.5) H2Mb(0.5)
 H1Md(0.5) H1Me(0.5) H1Mf(0.5) H1Mb(0.5)
3.a Riding coordinates:
 O1M(H1Ma), O2M(H2Ma), C1M(H1Mc,H2Mb,H1Md,H1Me,H1Mf,H1Mb)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), N19(H19), C20(H20), C21(H21)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.599
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
C1 C 0.8310(3) 0.4402(4) 0.27115(14) 0.0349(6) Uani 1.000000 .
H1 H 0.7930(3) 0.4276(4) 0.30154(14) 0.0419(8) Uiso 1.000000 R
C2 C 0.9398(3) 0.3672(4) 0.27425(17) 0.0438(8) Uani 1.000000 .
H2 H 0.9755(3) 0.3047(4) 0.30759(17) 0.0525(9) Uiso 1.000000 R
C3 C 0.9967(3) 0.3852(4) 0.22884(18) 0.0472(8) Uani 1.000000 .
H3 H 1.0697(3) 0.3355(4) 0.23257(18) 0.0566(10) Uiso 1.000000 R
C4 C 0.9466(3) 0.4754(4) 0.17837(17) 0.0429(8) Uani 1.000000 .
H4 H 0.9850(3) 0.4858(4) 0.14805(17) 0.0515(9) Uiso 1.000000 R
C4A C 0.8369(2) 0.5515(3) 0.17353(14) 0.0332(6) Uani 1.000000 .
C4B C 0.7593(3) 0.6471(3) 0.12780(13) 0.0330(6) Uani 1.000000 .
C5 C 0.7663(3) 0.7017(4) 0.07184(15) 0.0440(8) Uani 1.000000 .
H5 H 0.8327(3) 0.6799(4) 0.05808(15) 0.0528(9) Uiso 1.000000 R
C6 C 0.6722(4) 0.7890(5) 0.03718(14) 0.0488(9) Uani 1.000000 .
H6 H 0.6752(4) 0.8250(5) -0.00039(14) 0.0586(10) Uiso 1.000000 R
C7 C 0.5726(3) 0.8238(4) 0.05797(14) 0.0421(7) Uani 1.000000 .
H7 H 0.5110(3) 0.8832(4) 0.03385(14) 0.0505(9) Uiso 1.000000 R
C8 C 0.5632(3) 0.7721(3) 0.11348(12) 0.0333(6) Uani 1.000000 .
H8 H 0.4970(3) 0.7960(3) 0.12713(12) 0.0399(7) Uiso 1.000000 R
C8A C 0.6577(2) 0.6827(3) 0.14786(12) 0.0287(6) Uani 1.000000 .
N9 N 0.6723(2) 0.6149(3) 0.20469(10) 0.0278(5) Uani 1.000000 .
C9A C 0.7813(2) 0.5332(3) 0.22028(13) 0.0294(6) Uani 1.000000 .
C10 C 0.5937(2) 0.6337(3) 0.24171(11) 0.0259(5) Uani 1.000000 .
C11 C 0.4746(2) 0.6058(3) 0.21959(12) 0.0280(5) Uani 1.000000 .
H11 H 0.4462(2) 0.5740(3) 0.18037(12) 0.0336(7) Uiso 1.000000 R
C12 C 0.3984(2) 0.6254(3) 0.25583(12) 0.0284(6) Uani 1.000000 .
H12 H 0.3187(2) 0.6088(3) 0.24053(12) 0.0340(7) Uiso 1.000000 R
C13 C 0.4398(2) 0.6700(3) 0.31549(11) 0.0265(5) Uani 1.000000 .
C14 C 0.5598(2) 0.6969(3) 0.33688(11) 0.0288(6) Uani 1.000000 .
H14 H 0.5888(2) 0.7262(3) 0.37630(11) 0.0346(7) Uiso 1.000000 R
C15 C 0.6359(2) 0.6809(3) 0.30058(12) 0.0292(6) Uani 1.000000 .
H15 H 0.7153(2) 0.7015(3) 0.31535(12) 0.0350(7) Uiso 1.000000 R
C16 C 0.3587(2) 0.6855(3) 0.35441(12) 0.0276(5) Uani 1.000000 .
C17 C 0.2495(3) 0.6047(4) 0.34067(13) 0.0323(6) Uani 1.000000 .
H17 H 0.2263(3) 0.5431(4) 0.30574(13) 0.0388(7) Uiso 1.000000 R
C18 C 0.1768(3) 0.6156(4) 0.37827(14) 0.0370(7) Uani 1.000000 .
H18 H 0.1045(3) 0.5614(4) 0.36885(14) 0.0444(8) Uiso 1.000000 R
N19 N 0.2097(2) 0.7044(3) 0.42873(11) 0.0372(6) Uani 1.000000 .
H19 H 0.1634(2) 0.7092(3) 0.45212(11) 0.0446(7) Uiso 1.000000 R
C20 C 0.3126(3) 0.7857(4) 0.44366(13) 0.0361(6) Uani 1.000000 .
H20 H 0.3327(3) 0.8475(4) 0.47868(13) 0.0434(8) Uiso 1.000000 R
C21 C 0.3884(2) 0.7780(4) 0.40734(12) 0.0310(6) Uani 1.000000 .
H21 H 0.4598(2) 0.8344(4) 0.41789(12) 0.0372(7) Uiso 1.000000 R
Cl1 Cl 0.21700(9) 0.88795(18) 0.58004(4) 0.0684(4) Uani 1.000000 .
O1 O 0.1281(4) 0.9209(11) 0.52949(17) 0.164(3) Uani 1.000000 .
O2 O 0.2548(5) 0.7156(5) 0.5798(3) 0.132(2) Uani 1.000000 .
O3 O 0.3155(3) 0.9928(4) 0.57424(14) 0.0670(8) Uani 1.000000 .
O4 O 0.1898(3) 0.9339(7) 0.63255(14) 0.0985(15) Uani 1.000000 .
O1M O -0.0014(4) 0.6944(7) 0.4659(2) 0.0481(11) Uiso 0.500000 .
H1Ma H -0.0140(4) 0.8015(7) 0.4780(2) 0.0578(13) Uiso 0.500000 R
O2M O -0.0028(5) 0.5595(7) 0.4433(2) 0.0528(12) Uiso 0.500000 .
H2Ma H 0.0010(5) 0.4479(7) 0.4462(2) 0.0634(14) Uiso 0.500000 R
C1M C -0.0987(5) 0.6487(8) 0.4318(3) 0.0799(14) Uiso 1.000000 .
H1Mc H -0.1577(5) 0.6545(8) 0.4533(3) 0.120(2) Uiso 0.500000 R
H2Mb H -0.0905(5) 0.5359(8) 0.4185(3) 0.120(2) Uiso 0.500000 R
H1Md H -0.1159(5) 0.7266(8) 0.3992(3) 0.120(2) Uiso 0.500000 R
H1Me H -0.1639(5) 0.5762(8) 0.4278(3) 0.120(2) Uiso 0.500000 R
H1Mf H -0.1029(5) 0.7140(8) 0.3968(3) 0.120(2) Uiso 0.500000 R
H1Mb H -0.0960(5) 0.7279(8) 0.4645(3) 0.120(2) Uiso 0.500000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C9A C1 C2 116.9(3) . . ?
C3 C2 C1 121.7(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4A C4 C3 118.9(3) . . ?
C4B C4A C4 133.6(3) . . ?
C9A C4A C4 119.1(3) . . ?
C9A C4A C4B 107.3(2) . . ?
C5 C4B C4A 133.2(3) . . ?
C8A C4B C4A 107.2(2) . . ?
C8A C4B C5 119.6(3) . . ?
C6 C5 C4B 118.6(3) . . ?
C7 C6 C5 120.9(3) . . ?
C8 C7 C6 121.9(3) . . ?
C8A C8 C7 116.9(3) . . ?
C8 C8A C4B 122.1(3) . . ?
N9 C8A C4B 108.5(2) . . ?
N9 C8A C8 129.4(3) . . ?
C9A N9 C8A 108.4(2) . . ?
C10 N9 C8A 126.0(2) . . ?
C10 N9 C9A 125.5(2) . . ?
C4A C9A C1 122.3(3) . . ?
N9 C9A C1 129.0(3) . . ?
N9 C9A C4A 108.6(2) . . ?
C11 C10 N9 120.4(2) . . ?
C15 C10 N9 119.8(2) . . ?
C15 C10 C11 119.8(2) . . ?
C12 C11 C10 120.1(2) . . ?
C13 C12 C11 120.8(2) . . ?
C14 C13 C12 118.2(2) . . ?
C16 C13 C12 120.6(2) . . ?
C16 C13 C14 121.2(2) . . ?
C15 C14 C13 121.2(2) . . ?
C14 C15 C10 119.9(2) . . ?
C17 C16 C13 121.2(2) . . ?
C21 C16 C13 121.6(2) . . ?
C21 C16 C17 117.2(3) . . ?
C18 C17 C16 120.5(3) . . ?
N19 C18 C17 120.1(3) . . ?
C20 N19 C18 121.8(3) . . ?
C21 C20 N19 120.1(3) . . ?
C20 C21 C16 120.3(3) . . ?
O2 Cl1 O1 110.1(5) . . ?
O3 Cl1 O1 105.6(3) . . ?
O3 Cl1 O2 106.2(2) . . ?
O4 Cl1 O1 114.3(3) . . ?
O4 Cl1 O2 112.9(3) . . ?
O4 Cl1 O3 107.1(3) . . ?
C1M O1M O2M 63.7(4) . . ?
C1M O2M O1M 61.9(4) . . ?
O2M C1M O1M 54.4(4) . . ?
C1M H2Mb O2M 79.9(4) . . ?
C1M H1Mb O1M 74.0(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
C1 C2 1.390(4) . ?
C1 C9A 1.396(4) . ?
C2 C3 1.390(5) . ?
C3 C4 1.379(6) . ?
C4 C4A 1.404(4) . ?
C4A C4B 1.438(4) . ?
C4A C9A 1.408(4) . ?
C4B C5 1.395(4) . ?
C4B C8A 1.414(4) . ?
C5 C6 1.386(6) . ?
C6 C7 1.399(5) . ?
C7 C8 1.387(4) . ?
C8 C8A 1.394(4) . ?
C8A N9 1.400(3) . ?
N9 C9A 1.402(3) . ?
N9 C10 1.418(3) . ?
C10 C11 1.391(4) . ?
C10 C15 1.394(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.404(4) . ?
C13 C14 1.398(4) . ?
C13 C16 1.473(4) . ?
C14 C15 1.380(4) . ?
C16 C17 1.400(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.368(4) . ?
C18 N19 1.342(4) . ?
N19 C20 1.339(4) . ?
C20 C21 1.372(4) . ?
Cl1 O1 1.401(4) . ?
Cl1 O2 1.422(5) . ?
Cl1 O3 1.454(3) . ?
Cl1 O4 1.387(3) . ?
O1M O2M 1.180(7) . ?
O1M C1M 1.280(7) . ?
O2M C1M 1.301(7) . ?
