#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:42:25 +0100 (vie 08 de nov de 2019) $
#$Revision: 224834 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/82/7058291.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_7058291
loop_
_publ_author_name
'Kandel, Shambhu'
'Sathish, Veerasamy'
'Mathivathanan, Logesh'
'Morozov, Alexander N.'
'Mebel, Alexander M.'
'Raptis, Raphael G.'
_publ_section_title
;
 Aggregation induced emission enhancement (AIEE) of tripodal pyrazole
 derivatives for sensing of nitroaromatics and vapor phase detection of
 picric acid
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7251
_journal_paper_doi               10.1039/C9NJ00166B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C42 H39 Cl3 N6, 3(C6 H3 N3 O7)'
_chemical_formula_sum            'C60 H48 Cl3 N15 O21'
_chemical_formula_weight         1421.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-09 deposited with the CCDC.    2019-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.6820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3120(6)
_cell_length_b                   20.1594(9)
_cell_length_c                   14.3878(6)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.172
_cell_measurement_theta_min      2.888
_cell_volume                     3612.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61374
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.888
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0800
_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)+(0.1283P)²+3.6682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4429
_reflns_number_total             6588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00166b2.cif
_cod_data_source_block           sk235_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058287--7058293.cif.
;
_cod_database_code               7058291
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: H01A(0.5) H5A(0.5) H6A(0.25) H6B(0.5) H6C(0.5) H14A(0.5)
 Fixed U12: Cl1(0) N1(0) N2(0) C1(0) C01B(0) C4(0) C5(0) C6(0) C9(0) C10(0)
 C11(0) C12(0) C13(0) C14(0) C15(0) C16(0) C17(0) O8(0) O9(0) O10(0) O11(0)
 O12(0) O13(0) O14(0) N8(0) N9(0) N10(0) C33(0) C34(0) C35(0) C36(0) C37(0)
 C38(0)
 Fixed U23: Cl1(0) N1(0) N2(0) C1(0) C01B(0) C4(0) C5(0) C6(0) C9(0) C10(0)
 C11(0) C12(0) C13(0) C14(0) C15(0) C16(0) C17(0) O8(0) O9(0) O10(0) O11(0)
 O12(0) O13(0) O14(0) N8(0) N9(0) N10(0) C33(0) C34(0) C35(0) C36(0) C37(0)
 C38(0)
 Fixed Uiso: H00A(0.064) H00B(0.064) H01A(0.073) H5A(0.064) H6A(0.108)
 H6B(0.108) H6C(0.108) H7A(0.078) H7B(0.078) H8A(0.146) H8B(0.146) H8C(0.146)
 H9(0.075) H11(0.06) H13(0.146) H14(0.197) H15(0.111) H17(0.073) H18(0.059)
 H20(0.074) H22(0.082) H23(0.104) H24(0.102) H26(0.071) H7(0.116) H27(0.077)
 H29(0.078) H14A(0.309) H36(0.092) H38(0.069)
 Fixed X: H00A(0.790422) H00B(0.821602) H01A(0.597221) H5A(0.933704)
 H6A(0.844278) H6B(0.762609) H6C(0.762608) H7A(0.701098) H7B(0.765928)
 H8A(0.586672) H8B(0.613304) H8C(0.54843) H9(0.726932) H11(0.86466)
 H13(1.031003) H14(1.196887) H15(1.215354) H17(0.898203) H18(0.979054)
 H20(1.166711) H22(1.315896) H23(1.459411) H24(1.432947) H26(1.116685)
 H7(0.960323) H27(0.724363) H29(1.040664) H14A(0.277875) H36(0.552878)
 H38(0.250264)
 Fixed Y: Cl1(0.25) N1(0.25) N2(0.25) H00A(0.410133) H00B(0.371873) C1(0.25)
 C01B(0.25) H01A(0.211053) C4(0.25) C5(0.25) H5A(0.288932) C6(0.25) H6A(0.25)
 H6B(0.288882) H6C(0.211118) H7A(0.369247) H7B(0.407853) H8A(0.443064)
 H8B(0.409413) H8C(0.370342) C9(0.25) H9(0.25) C10(0.25) C11(0.25) H11(0.25)
 C12(0.25) C13(0.25) H13(0.25) C14(0.25) H14(0.25) C15(0.25) H15(0.25)
 C16(0.25) C17(0.25) H17(0.25) H18(0.377299) H20(0.440391) H22(0.423126)
 H23(0.432042) H24(0.431265) H26(0.409636) H7(0.421101) H27(0.406211)
 H29(0.437933) O8(0.25) O9(0.25) O10(0.25) O11(0.25) O12(0.25) O13(0.25)
 O14(0.25) H14A(0.21165) N8(0.25) N9(0.25) N10(0.25) C33(0.25) C34(0.25)
 C35(0.25) C36(0.25) H36(0.25) C37(0.25) C38(0.25) H38(0.25)
 Fixed Z: H00A(0.310613) H00B(0.411825) H01A(0.01944) H5A(0.47652)
 H6A(0.580495) H6B(0.491306) H6C(0.491306) H7A(0.068431) H7B(0.165776)
 H8A(0.107838) H8B(0.212025) H8C(0.115185) H9(-0.231044) H11(0.060223)
 H13(0.046806) H14(0.034497) H15(-0.120686) H17(-0.245982) H18(0.244387)
 H20(0.510712) H22(0.463943) H23(0.409434) H24(0.244818) H26(0.1825)
 H7(0.575406) H27(0.777957) H29(0.898802) H14A(0.545108) H36(0.412741)
 H38(0.217152)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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
Cl00 Cl 1.25382(15) 0.41870(10) 0.07398(12) 0.1263(6) Uani 1 1 d . . . . .
Cl1 Cl 1.07367(18) 0.250000 -0.30853(15) 0.1659(15) Uani 1 2 d S T P . .
N1 N 0.7098(3) 0.250000 -0.0295(3) 0.0513(10) Uani 1 2 d S T P . .
N2 N 0.6588(4) 0.250000 -0.1284(3) 0.0689(14) Uani 1 2 d S T P . .
N3 N 0.9485(2) 0.39087(14) 0.3711(2) 0.0498(7) Uani 1 1 d . . . . .
N4 N 1.0113(3) 0.41273(16) 0.4611(2) 0.0582(8) Uani 1 1 d . . . . .
C00I C 0.8348(3) 0.37475(18) 0.3498(3) 0.0529(9) Uani 1 1 d . . . . .
H00A H 0.790422 0.410133 0.310613 0.064 Uiso 1 1 calc R . . . .
H00B H 0.821602 0.371873 0.411825 0.064 Uiso 1 1 calc R . . . .
C1 C 0.8327(3) 0.250000 0.3458(3) 0.0413(10) Uani 1 2 d S T P . .
C01B C 0.6430(4) 0.250000 0.0340(3) 0.0607(14) Uani 1 2 d S T P . .
H01A H 0.597221 0.211053 0.019440 0.073 Uiso 0.5 1 calc R . . . .
C2 C 0.8033(2) 0.30970(16) 0.2939(2) 0.0424(7) Uani 1 1 d . . . . .
C3 C 0.7428(2) 0.31050(18) 0.1919(2) 0.0451(8) Uani 1 1 d . . . . .
C4 C 0.7129(3) 0.250000 0.1427(3) 0.0456(11) Uani 1 2 d S T P . .
C5 C 0.8883(4) 0.250000 0.4568(3) 0.0533(12) Uani 1 2 d S T P . .
H5A H 0.933704 0.288932 0.476520 0.064 Uiso 0.5 1 calc R . . . .
C6 C 0.8069(5) 0.250000 0.5099(4) 0.0722(17) Uani 1 2 d S T P . .
H6A H 0.844278 0.250000 0.580495 0.108 Uiso 0.5 1 calc RS T P A -1
H6B H 0.762609 0.288882 0.491306 0.108 Uiso 0.5 1 calc R . . A -1
H6C H 0.762608 0.211118 0.491306 0.108 Uiso 0.5 1 calc R . . A -1
C7 C 0.7095(3) 0.3754(2) 0.1377(3) 0.0650(11) Uani 1 1 d . . . . .
H7A H 0.701098 0.369247 0.068431 0.078 Uiso 1 1 calc R . . . .
H7B H 0.765928 0.407853 0.165776 0.078 Uiso 1 1 calc R . . . .
C8 C 0.6048(4) 0.4020(3) 0.1437(4) 0.0976(17) Uani 1 1 d . . . . .
H8A H 0.586672 0.443064 0.107838 0.146 Uiso 1 1 calc GR . . . .
H8B H 0.613304 0.409413 0.212025 0.146 Uiso 1 1 calc GR . . . .
H8C H 0.548430 0.370342 0.115185 0.146 Uiso 1 1 calc GR . . . .
C9 C 0.7378(4) 0.250000 -0.1635(4) 0.0625(15) Uani 1 2 d S T P . .
H9 H 0.726932 0.250000 -0.231044 0.075 Uiso 1 2 calc RS T P . .
C10 C 0.8392(4) 0.250000 -0.0894(3) 0.0486(11) Uani 1 2 d S T P . .
C11 C 0.8151(4) 0.250000 -0.0043(3) 0.0498(12) Uani 1 2 d S T P . .
H11 H 0.864660 0.250000 0.060223 0.060 Uiso 1 2 calc RS T P . .
C12 C 0.9450(4) 0.250000 -0.0984(4) 0.0520(12) Uani 1 2 d S T P . .
C13 C 1.0367(5) 0.250000 -0.0158(5) 0.122(4) Uani 1 2 d S T P . .
H13 H 1.031003 0.250000 0.046806 0.146 Uiso 1 2 calc RS T P . .
C14 C 1.1362(6) 0.250000 -0.0230(6) 0.164(6) Uani 1 2 d S T P . .
H14 H 1.196887 0.250000 0.034497 0.197 Uiso 1 2 calc RS T P . .
C15 C 1.1479(5) 0.250000 -0.1151(5) 0.093(2) Uani 1 2 d S T P . .
H15 H 1.215354 0.250000 -0.120686 0.111 Uiso 1 2 calc RS T P . .
C16 C 1.0596(5) 0.250000 -0.1941(4) 0.0645(15) Uani 1 2 d S T P . .
C17 C 0.9583(5) 0.250000 -0.1880(4) 0.0611(14) Uani 1 2 d S T P . .
H17 H 0.898203 0.250000 -0.245982 0.073 Uiso 1 2 calc RS T P . .
C18 C 1.0050(3) 0.38989(17) 0.3109(3) 0.0493(8) Uani 1 1 d . . . . .
H18 H 0.979054 0.377299 0.244387 0.059 Uiso 1 1 calc R . . . .
C19 C 1.1088(3) 0.41076(17) 0.3638(3) 0.0504(8) Uani 1 1 d . . . . .
C20 C 1.1082(3) 0.4248(2) 0.4579(3) 0.0614(10) Uani 1 1 d . . . . .
H20 H 1.166711 0.440391 0.510712 0.074 Uiso 1 1 calc R . . . .
C21 C 1.2006(3) 0.41589(17) 0.3288(3) 0.0519(9) Uani 1 1 d . . . . .
C22 C 1.3039(3) 0.4224(2) 0.3962(4) 0.0679(11) Uani 1 1 d . . . . .
H22 H 1.315896 0.423126 0.463943 0.082 Uiso 1 1 calc R . . . .
C23 C 1.3902(4) 0.4278(2) 0.3633(5) 0.0864(15) Uani 1 1 d . . . . .
H23 H 1.459411 0.432042 0.409434 0.104 Uiso 1 1 calc R . . . .
C24 C 1.3750(4) 0.4269(2) 0.2662(5) 0.0854(14) Uani 1 1 d . . . . .
H24 H 1.432947 0.431265 0.244818 0.102 Uiso 1 1 calc R . . . .
C25 C 1.2726(4) 0.4195(2) 0.1984(4) 0.0750(13) Uani 1 1 d . . . . .
C26 C 1.1855(3) 0.41426(19) 0.2292(3) 0.0590(9) Uani 1 1 d . . . . .
H26 H 1.116685 0.409636 0.182500 0.071 Uiso 1 1 calc R . . . .
O1 O 0.7878(4) 0.4146(2) 0.9562(3) 0.1304(17) Uani 1 1 d . . . . .
O2 O 0.9591(4) 0.4235(2) 1.0232(3) 0.1255(16) Uani 1 1 d . . . . .
O3 O 1.1644(3) 0.4565(3) 0.8184(3) 0.146(2) Uani 1 1 d . . . . .
O4 O 1.1013(3) 0.4554(2) 0.6648(2) 0.0953(11) Uani 1 1 d . . . . .
O5 O 0.6170(4) 0.3921(4) 0.6102(4) 0.186(3) Uani 1 1 d . . . . .
O6 O 0.6907(3) 0.4182(3) 0.5130(3) 0.1271(17) Uani 1 1 d . . . . .
O7 O 0.8982(2) 0.41748(17) 0.5732(2) 0.0774(9) Uani 1 1 d . . . . .
H7 H 0.960323 0.421101 0.575406 0.116 Uiso 1 1 calc GR . . . .
N5 N 0.8758(5) 0.4198(2) 0.9514(4) 0.0949(14) Uani 1 1 d . . . . .
N6 N 1.0903(3) 0.44710(19) 0.7437(3) 0.0724(10) Uani 1 1 d . . . . .
N7 N 0.6959(3) 0.4065(2) 0.5935(3) 0.0779(10) Uani 1 1 d . . . . .
C27 C 0.7902(4) 0.41220(18) 0.7701(3) 0.0645(11) Uani 1 1 d . . . . .
H27 H 0.724363 0.406211 0.777957 0.077 Uiso 1 1 calc R . . . .
C28 C 0.8817(4) 0.42054(19) 0.8513(3) 0.0661(11) Uani 1 1 d . . . . .
C29 C 0.9797(4) 0.43124(19) 0.8428(3) 0.0647(11) Uani 1 1 d . . . . .
H29 H 1.040664 0.437933 0.898802 0.078 Uiso 1 1 calc R . . . .
C30 C 0.9856(3) 0.43182(18) 0.7485(3) 0.0549(9) Uani 1 1 d . . . . .
C31 C 0.8959(3) 0.42096(17) 0.6600(3) 0.0559(9) Uani 1 1 d . . . . .
C32 C 0.7964(3) 0.41275(18) 0.6769(3) 0.0587(10) Uani 1 1 d . . . . .
O8 O 0.4838(6) 0.250000 0.6446(5) 0.179(4) Uani 1 2 d S T P . .
O9 O 0.6130(6) 0.250000 0.5867(5) 0.157(3) Uani 1 2 d S T P . .
O10 O 0.5432(6) 0.250000 0.2506(7) 0.224(5) Uani 1 2 d S T P . .
O11 O 0.3903(6) 0.250000 0.1429(6) 0.178(4) Uani 1 2 d S T P . .
O12 O 0.1079(5) 0.250000 0.4003(5) 0.1127(19) Uani 1 2 d S T P . .
O13 O 0.0877(4) 0.250000 0.2471(5) 0.0980(16) Uani 1 2 d S T P . .
O14 O 0.2869(7) 0.250000 0.5307(6) 0.206(5) Uani 1 2 d S T P . .
H14A H 0.277875 0.211650 0.545108 0.309 Uiso 0.5 1 calc R . . . .
N8 N 0.5169(6) 0.250000 0.5762(6) 0.117(2) Uani 1 2 d S T P . .
N9 N 0.4478(6) 0.250000 0.2250(7) 0.109(2) Uani 1 2 d S T P . .
N10 N 0.1427(5) 0.250000 0.3338(5) 0.0716(14) Uani 1 2 d S T P . .
C33 C 0.2599(4) 0.250000 0.3592(4) 0.0568(13) Uani 1 2 d S T P . .
C34 C 0.3312(6) 0.250000 0.4594(5) 0.0789(18) Uani 1 2 d S T P . .
C35 C 0.4402(5) 0.250000 0.4742(5) 0.0789(18) Uani 1 2 d S T P . .
C36 C 0.4793(5) 0.250000 0.3999(5) 0.0764(17) Uani 1 2 d S T P . .
H36 H 0.552878 0.250000 0.412741 0.092 Uiso 1 2 calc RS T P . .
C37 C 0.4069(5) 0.250000 0.3047(5) 0.0683(15) Uani 1 2 d S T P . .
C38 C 0.2973(4) 0.250000 0.2827(4) 0.0577(13) Uani 1 2 d S T P . .
H38 H 0.250264 0.250000 0.217152 0.069 Uiso 1 2 calc RS T P . .
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
N2 N1 C01B 117.6(4) . .
C11 N1 N2 112.5(4) . .
C11 N1 C01B 129.9(4) . .
C9 N2 N1 103.5(4) . .
N4 N3 C00I 121.2(3) . .
C18 N3 N4 109.3(3) . .
C18 N3 C00I 129.5(3) . .
C20 N4 N3 107.9(3) . .
N3 C00I C2 111.9(3) . .
C2 C1 C2 118.9(4) . 4_565
C2 C1 C5 120.5(2) . .
C2 C1 C5 120.5(2) 4_565 .
N1 C01B C4 110.7(4) . .
C1 C2 C00I 119.2(3) . .
C1 C2 C3 121.2(3) . .
C3 C2 C00I 119.6(3) . .
C2 C3 C7 120.4(3) . .
C4 C3 C2 118.4(3) . .
C4 C3 C7 121.1(3) . .
C3 C4 C01B 119.1(2) 4_565 .
C3 C4 C01B 119.1(2) . .
C3 C4 C3 121.8(4) 4_565 .
C1 C5 C6 111.1(4) . .
C3 C7 C8 112.5(4) . .
N2 C9 C10 113.3(4) . .
C9 C10 C12 129.5(4) . .
C11 C10 C9 102.4(4) . .
C11 C10 C12 128.1(4) . .
N1 C11 C10 108.4(4) . .
C13 C12 C10 121.0(5) . .
C17 C12 C10 122.5(5) . .
C17 C12 C13 116.6(5) . .
C14 C13 C12 121.7(6) . .
C13 C14 C15 120.8(7) . .
C16 C15 C14 117.3(6) . .
C15 C16 Cl1 117.5(5) . .
C15 C16 C17 122.5(5) . .
C17 C16 Cl1 120.0(4) . .
C12 C17 C16 121.1(5) . .
N3 C18 C19 108.7(3) . .
C18 C19 C21 128.1(3) . .
C20 C19 C18 104.5(3) . .
C20 C19 C21 127.4(3) . .
N4 C20 C19 109.7(3) . .
C22 C21 C19 120.3(3) . .
C26 C21 C19 121.2(3) . .
C26 C21 C22 118.5(4) . .
C21 C22 C23 120.3(4) . .
C24 C23 C22 121.0(5) . .
C23 C24 C25 119.2(4) . .
C24 C25 Cl00 118.9(4) . .
C24 C25 C26 120.9(4) . .
C26 C25 Cl00 120.2(4) . .
C21 C26 C25 120.1(4) . .
O1 N5 O2 124.6(5) . .
O1 N5 C28 116.6(6) . .
O2 N5 C28 118.8(5) . .
O3 N6 O4 119.4(4) . .
O3 N6 C30 119.6(4) . .
O4 N6 C30 120.8(4) . .
O5 N7 C32 118.3(4) . .
O6 N7 O5 120.3(5) . .
O6 N7 C32 121.3(4) . .
C28 C27 C32 119.4(4) . .
C27 C28 N5 119.8(4) . .
C27 C28 C29 122.1(4) . .
C29 C28 N5 118.1(5) . .
C28 C29 C30 118.3(4) . .
C29 C30 N6 115.8(4) . .
C29 C30 C31 123.8(4) . .
C31 C30 N6 120.4(3) . .
O7 C31 C30 126.1(4) . .
O7 C31 C32 120.4(4) . .
C30 C31 C32 113.5(3) . .
C27 C32 N7 116.7(4) . .
C27 C32 C31 122.9(4) . .
C31 C32 N7 120.3(3) . .
O8 N8 O9 124.0(8) . .
O8 N8 C35 119.3(8) . .
O9 N8 C35 116.7(8) . .
O10 N9 C37 114.7(8) . .
O11 N9 O10 124.4(8) . .
O11 N9 C37 120.9(7) . .
O12 N10 O13 124.1(6) . .
O12 N10 C33 118.4(6) . .
O13 N10 C33 117.5(5) . .
C34 C33 N10 121.5(5) . .
C38 C33 N10 117.3(5) . .
C38 C33 C34 121.1(5) . .
O14 C34 C33 117.1(7) . .
O14 C34 C35 126.6(8) . .
C35 C34 C33 116.3(6) . .
C34 C35 N8 118.4(7) . .
C36 C35 N8 117.9(7) . .
C36 C35 C34 123.7(7) . .
C35 C36 C37 117.5(6) . .
C36 C37 N9 117.9(6) . .
C36 C37 C38 123.0(6) . .
C38 C37 N9 119.1(6) . .
C33 C38 C37 118.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl00 C25 1.718(5) .
Cl1 C16 1.721(5) .
N1 N2 1.343(5) .
N1 C01B 1.484(6) .
N1 C11 1.318(6) .
N2 C9 1.317(7) .
N3 N4 1.343(4) .
N3 C00I 1.470(4) .
N3 C18 1.333(4) .
N4 C20 1.330(5) .
C00I C2 1.518(5) .
C1 C2 1.397(4) 4_565
C1 C2 1.397(4) .
C1 C5 1.505(6) .
C01B C4 1.511(7) .
C2 C3 1.403(4) .
C3 C4 1.396(4) .
C3 C7 1.507(5) .
C5 C6 1.531(7) .
C7 C8 1.525(6) .
C9 C10 1.394(7) .
C10 C11 1.371(6) .
C10 C12 1.459(7) .
C12 C13 1.371(8) .
C12 C17 1.361(7) .
C13 C14 1.364(10) .
C14 C15 1.388(10) .
C15 C16 1.315(9) .
C16 C17 1.383(8) .
C18 C19 1.387(5) .
C19 C20 1.386(5) .
C19 C21 1.480(5) .
C21 C22 1.381(6) .
C21 C26 1.375(5) .
C22 C23 1.393(6) .
C23 C24 1.339(7) .
C24 C25 1.375(7) .
C25 C26 1.384(6) .
O1 N5 1.203(6) .
O2 N5 1.222(7) .
O3 N6 1.189(5) .
O4 N6 1.207(4) .
O5 N7 1.193(5) .
O6 N7 1.160(5) .
O7 C31 1.261(4) .
N5 C28 1.470(5) .
N6 C30 1.453(5) .
N7 C32 1.454(6) .
C27 C28 1.368(6) .
C27 C32 1.373(5) .
C28 C29 1.370(6) .
C29 C30 1.386(5) .
C30 C31 1.422(5) .
C31 C32 1.438(5) .
O8 N8 1.213(9) .
O9 N8 1.234(9) .
O10 N9 1.190(9) .
O11 N9 1.159(9) .
O12 N10 1.201(7) .
O13 N10 1.202(7) .
O14 C34 1.352(9) .
N8 C35 1.462(9) .
N9 C37 1.434(9) .
N10 C33 1.471(8) .
C33 C34 1.419(9) .
C33 C38 1.360(8) .
C34 C35 1.390(10) .
C35 C36 1.344(9) .
C36 C37 1.368(9) .
C37 C38 1.378(8) .
