#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104249.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_7104249
loop_
_publ_author_name
'Mandoj, Federica'
'Stefanelli, Manuela'
'Nardis, Sara'
'Mastroianni, Marco'
'Fronczek, Frank R'
'Smith, Kevin M'
'Paolesse, Roberto'
_publ_section_title
;
 6-azahemiporphycene: a further example of corrole metamorphosis.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1580
_journal_page_last               1582
_journal_paper_doi               10.1039/b821390a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C49 H49 N5, 0.5(C H Cl3)'
_chemical_formula_sum            'C49.5 H49.5 Cl1.5 N5'
_chemical_formula_weight         767.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 100.415(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7719(8)
_cell_length_b                   16.7114(9)
_cell_length_c                   29.2505(16)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      59.3
_cell_measurement_theta_min      2.7
_cell_volume                     8544.1(8)
_computing_cell_refinement       'Bruker Apex-II '
_computing_data_collection       'Bruker Apex-II'
_computing_data_reduction        'Bruker Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_av_sigmaI/netI    0.183
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78706
_diffrn_reflns_theta_full        59.3
_diffrn_reflns_theta_max         59.3
_diffrn_reflns_theta_min         2.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Final refinement was carried out vs. SQUEEZED data.
;
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         12255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.236
_refine_ls_R_factor_gt           0.120
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1864P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.305
_refine_ls_wR_factor_ref         0.360
_reflns_number_gt                4703
_reflns_number_total             12255
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b821390a.txt
_cod_data_source_block           roberto19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C49.50 H49.50 Cl1.50 N5'
_cod_database_code               7104249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1282(4) 0.0350(4) 0.8621(2) 0.047(2) Uani 1 1 d . . .
H1 H 0.1231 0.0750 0.8423 0.057 Uiso 1 1 calc R . .
N2 N 0.1748(4) 0.1906(5) 0.9165(3) 0.061(2) Uani 1 1 d . . .
N3 N 0.1411(4) 0.1909(4) 0.8317(2) 0.0405(18) Uani 1 1 d . . .
N4 N 0.1018(4) 0.1258(4) 0.7291(2) 0.0429(19) Uani 1 1 d . . .
H4 H 0.1022 0.1059 0.7570 0.051 Uiso 1 1 calc R . .
N5 N 0.0982(4) -0.0122(4) 0.7710(2) 0.0468(19) Uani 1 1 d . . .
C1 C 0.1132(5) -0.0428(5) 0.8507(3) 0.043(2) Uani 1 1 d . . .
C2 C 0.1255(5) -0.0861(6) 0.8926(3) 0.054(3) Uani 1 1 d . . .
H2 H 0.1174 -0.1419 0.8957 0.065 Uiso 1 1 calc R . .
C3 C 0.1516(5) -0.0329(5) 0.9289(3) 0.051(2) Uani 1 1 d . . .
H3 H 0.1659 -0.0457 0.9609 0.061 Uiso 1 1 calc R . .
C4 C 0.1523(6) 0.0419(5) 0.9089(3) 0.052(3) Uani 1 1 d . . .
C5 C 0.1771(5) 0.1152(6) 0.9313(3) 0.051(3) Uani 1 1 d . . .
C6 C 0.1562(6) 0.2196(6) 0.8751(3) 0.059(3) Uani 1 1 d . . .
C7 C 0.1586(6) 0.3063(6) 0.8740(3) 0.066(3) Uani 1 1 d . . .
H7 H 0.1679 0.3399 0.9006 0.080 Uiso 1 1 calc R . .
C8 C 0.1458(6) 0.3318(6) 0.8300(3) 0.062(3) Uani 1 1 d . . .
H8 H 0.1446 0.3854 0.8190 0.075 Uiso 1 1 calc R . .
C9 C 0.1341(5) 0.2581(5) 0.8027(3) 0.051(2) Uani 1 1 d . . .
C10 C 0.1243(5) 0.2638(6) 0.7540(3) 0.056(3) Uani 1 1 d . . .
C11 C 0.1112(5) 0.2024(6) 0.7200(3) 0.045(2) Uani 1 1 d . . .
C12 C 0.1028(5) 0.2097(7) 0.6706(3) 0.065(3) Uani 1 1 d . . .
H12 H 0.1013 0.2582 0.6535 0.079 Uiso 1 1 calc R . .
C13 C 0.0974(6) 0.1349(6) 0.6529(3) 0.064(3) Uani 1 1 d . . .
H13 H 0.0976 0.1214 0.6214 0.077 Uiso 1 1 calc R . .
C14 C 0.0914(5) 0.0811(6) 0.6879(3) 0.050(3) Uani 1 1 d . . .
C15 C 0.0854(5) -0.0074(6) 0.6866(3) 0.052(3) Uani 1 1 d . . .
C16 C 0.0841(5) -0.0508(5) 0.7279(3) 0.045(2) Uani 1 1 d . . .
C17 C 0.0730(5) -0.1328(5) 0.7359(3) 0.045(2) Uani 1 1 d . . .
H17 H 0.0620 -0.1729 0.7126 0.054 Uiso 1 1 calc R . .
C18 C 0.0806(5) -0.1446(5) 0.7822(3) 0.044(2) Uani 1 1 d . . .
H18 H 0.0769 -0.1939 0.7978 0.053 Uiso 1 1 calc R . .
C19 C 0.0954(5) -0.0677(5) 0.8029(3) 0.046(2) Uani 1 1 d . . .
C20 C 0.2163(6) 0.1109(6) 0.9822(3) 0.061(3) Uani 1 1 d . . .
C21 C 0.1880(6) 0.1600(5) 1.0148(3) 0.058(3) Uani 1 1 d . . .
H21 H 0.1435 0.1918 1.0058 0.069 Uiso 1 1 calc R . .
C22 C 0.2283(6) 0.1603(5) 1.0615(3) 0.056(3) Uani 1 1 d . . .
H22 H 0.2093 0.1915 1.0840 0.067 Uiso 1 1 calc R . .
C23 C 0.2955(6) 0.1155(5) 1.0750(3) 0.053(3) Uani 1 1 d . . .
C24 C 0.3179(6) 0.0686(6) 1.0413(3) 0.065(3) Uani 1 1 d . . .
H24 H 0.3627 0.0372 1.0502 0.078 Uiso 1 1 calc R . .
C25 C 0.2811(6) 0.0631(6) 0.9958(3) 0.063(3) Uani 1 1 d . . .
H25 H 0.2990 0.0283 0.9744 0.075 Uiso 1 1 calc R . .
C26 C 0.3424(6) 0.1210(5) 1.1230(3) 0.049(3) Uani 1 1 d . . .
C27 C 0.3037(6) 0.1713(5) 1.1565(3) 0.066(3) Uani 1 1 d . . .
H27A H 0.3364 0.1719 1.1873 0.099 Uiso 1 1 calc R . .
H27B H 0.2541 0.1476 1.1588 0.099 Uiso 1 1 calc R . .
H27C H 0.2962 0.2261 1.1447 0.099 Uiso 1 1 calc R . .
C28 C 0.3518(6) 0.0383(5) 1.1448(3) 0.078(3) Uani 1 1 d . . .
H28A H 0.3812 0.0424 1.1765 0.117 Uiso 1 1 calc R . .
H28B H 0.3789 0.0036 1.1262 0.117 Uiso 1 1 calc R . .
H28C H 0.3013 0.0156 1.1459 0.117 Uiso 1 1 calc R . .
C29 C 0.4186(6) 0.1581(6) 1.1193(3) 0.072(3) Uani 1 1 d . . .
H29A H 0.4500 0.1626 1.1504 0.108 Uiso 1 1 calc R . .
H29B H 0.4103 0.2115 1.1054 0.108 Uiso 1 1 calc R . .
H29C H 0.4449 0.1243 1.0998 0.108 Uiso 1 1 calc R . .
C30 C 0.1277(6) 0.3483(6) 0.7343(3) 0.059(3) Uani 1 1 d . . .
C31 C 0.0636(6) 0.3968(5) 0.7281(3) 0.052(3) Uani 1 1 d . . .
H31 H 0.0174 0.3777 0.7362 0.062 Uiso 1 1 calc R . .
C32 C 0.0666(5) 0.4731(6) 0.7100(3) 0.053(3) Uani 1 1 d . . .
H32 H 0.0218 0.5054 0.7050 0.063 Uiso 1 1 calc R . .
C33 C 0.1324(6) 0.5025(6) 0.6995(3) 0.055(3) Uani 1 1 d . . .
C34 C 0.1972(6) 0.4529(6) 0.7056(3) 0.059(3) Uani 1 1 d . . .
H34 H 0.2430 0.4718 0.6970 0.071 Uiso 1 1 calc R . .
C35 C 0.1953(6) 0.3801(6) 0.7231(3) 0.066(3) Uani 1 1 d . . .
H35 H 0.2405 0.3486 0.7282 0.079 Uiso 1 1 calc R . .
C36 C 0.1391(5) 0.5901(5) 0.6783(3) 0.048(2) Uani 1 1 d . . .
C37 C 0.0626(5) 0.6318(5) 0.6695(3) 0.060(3) Uani 1 1 d . . .
H37A H 0.0257 0.5996 0.6482 0.090 Uiso 1 1 calc R . .
H37B H 0.0679 0.6845 0.6558 0.090 Uiso 1 1 calc R . .
H37C H 0.0444 0.6383 0.6990 0.090 Uiso 1 1 calc R . .
C38 C 0.1963(6) 0.6394(6) 0.7107(3) 0.072(3) Uani 1 1 d . . .
H38A H 0.2456 0.6114 0.7169 0.109 Uiso 1 1 calc R . .
H38B H 0.1780 0.6475 0.7400 0.109 Uiso 1 1 calc R . .
H38C H 0.2027 0.6914 0.6964 0.109 Uiso 1 1 calc R . .
C39 C 0.1681(6) 0.5821(6) 0.6310(3) 0.071(3) Uani 1 1 d . . .
H39A H 0.2175 0.5543 0.6361 0.106 Uiso 1 1 calc R . .
H39B H 0.1741 0.6354 0.6182 0.106 Uiso 1 1 calc R . .
H39C H 0.1308 0.5515 0.6090 0.106 Uiso 1 1 calc R . .
C40 C 0.0816(5) -0.0537(6) 0.6440(3) 0.054(3) Uani 1 1 d . . .
C41 C 0.0297(5) -0.0358(6) 0.6032(3) 0.051(3) Uani 1 1 d . . .
H41 H -0.0023 0.0098 0.6031 0.061 Uiso 1 1 calc R . .
C42 C 0.0228(6) -0.0803(7) 0.5639(3) 0.063(3) Uani 1 1 d . . .
H42 H -0.0140 -0.0657 0.5375 0.076 Uiso 1 1 calc R . .
C43 C 0.0697(6) -0.1482(6) 0.5616(3) 0.058(3) Uani 1 1 d . . .
C44 C 0.1234(5) -0.1638(5) 0.6009(3) 0.045(2) Uani 1 1 d . . .
H44 H 0.1574 -0.2076 0.6006 0.054 Uiso 1 1 calc R . .
C45 C 0.1293(5) -0.1182(5) 0.6406(3) 0.047(2) Uani 1 1 d . . .
H45 H 0.1675 -0.1315 0.6666 0.057 Uiso 1 1 calc R . .
C46 C 0.0622(5) -0.1998(6) 0.5182(3) 0.053(3) Uani 1 1 d . . .
C47 C 0.0045(6) -0.1698(7) 0.4772(3) 0.085(4) Uani 1 1 d . . .
H47A H 0.0033 -0.2062 0.4508 0.127 Uiso 1 1 calc R . .
H47B H 0.0194 -0.1162 0.4685 0.127 Uiso 1 1 calc R . .
H47C H -0.0463 -0.1674 0.4857 0.127 Uiso 1 1 calc R . .
C48 C 0.1407(6) -0.2036(6) 0.5023(3) 0.072(3) Uani 1 1 d . . .
H48A H 0.1366 -0.2376 0.4746 0.108 Uiso 1 1 calc R . .
H48B H 0.1791 -0.2259 0.5273 0.108 Uiso 1 1 calc R . .
H48C H 0.1561 -0.1495 0.4948 0.108 Uiso 1 1 calc R . .
C49 C 0.0387(6) -0.2845(6) 0.5302(3) 0.072(3) Uani 1 1 d . . .
H49A H 0.0346 -0.3187 0.5026 0.108 Uiso 1 1 calc R . .
H49B H -0.0108 -0.2824 0.5404 0.108 Uiso 1 1 calc R . .
H49C H 0.0774 -0.3065 0.5552 0.108 Uiso 1 1 calc R . .
N6 N 0.6359(4) 0.3258(4) 0.8651(2) 0.0422(19) Uani 1 1 d . . .
H6 H 0.6280 0.3646 0.8445 0.051 Uiso 1 1 calc R . .
N7 N 0.6655(4) 0.4832(4) 0.91804(19) 0.0392(18) Uani 1 1 d . . .
N8 N 0.6337(4) 0.4852(4) 0.8313(2) 0.0387(18) Uani 1 1 d . . .
N9 N 0.6025(4) 0.4127(4) 0.73029(19) 0.0408(19) Uani 1 1 d . . .
H9 H 0.6010 0.3929 0.7580 0.049 Uiso 1 1 calc R . .
N10 N 0.6083(4) 0.2796(4) 0.77354(19) 0.0379(18) Uani 1 1 d . . .
C50 C 0.6286(5) 0.2470(5) 0.8545(3) 0.046(2) Uani 1 1 d . . .
C51 C 0.6422(5) 0.2045(5) 0.8961(3) 0.053(3) Uani 1 1 d . . .
H51 H 0.6390 0.1481 0.8994 0.063 Uiso 1 1 calc R . .
C52 C 0.6607(6) 0.2578(5) 0.9308(3) 0.058(3) Uani 1 1 d . . .
H52 H 0.6740 0.2445 0.9628 0.069 Uiso 1 1 calc R . .
C53 C 0.6574(5) 0.3378(5) 0.9124(3) 0.043(2) Uani 1 1 d . . .
C54 C 0.6777(5) 0.4092(5) 0.9342(3) 0.042(2) Uani 1 1 d . . .
C55 C 0.6414(5) 0.5166(5) 0.8752(2) 0.040(2) Uani 1 1 d . . .
C56 C 0.6284(5) 0.6022(5) 0.8745(3) 0.051(3) Uani 1 1 d . . .
H56 H 0.6286 0.6362 0.9005 0.061 Uiso 1 1 calc R . .
C57 C 0.6159(5) 0.6241(5) 0.8289(2) 0.039(2) Uani 1 1 d . . .
H57 H 0.6069 0.6768 0.8170 0.046 Uiso 1 1 calc R . .
C58 C 0.6190(5) 0.5524(5) 0.8022(3) 0.042(2) Uani 1 1 d . . .
C59 C 0.6127(5) 0.5558(4) 0.7533(2) 0.035(2) Uani 1 1 d . . .
C60 C 0.6078(5) 0.4922(5) 0.7212(3) 0.041(2) Uani 1 1 d . . .
C61 C 0.6096(5) 0.5004(6) 0.6722(3) 0.055(3) Uani 1 1 d . . .
H61 H 0.6133 0.5487 0.6556 0.066 Uiso 1 1 calc R . .
C62 C 0.6047(6) 0.4240(5) 0.6546(3) 0.054(3) Uani 1 1 d . . .
H62 H 0.6047 0.4106 0.6230 0.065 Uiso 1 1 calc R . .
C63 C 0.5998(5) 0.3672(5) 0.6909(2) 0.043(2) Uani 1 1 d . . .
C64 C 0.5999(5) 0.2841(5) 0.6921(3) 0.044(2) Uani 1 1 d . . .
C65 C 0.6015(5) 0.2402(5) 0.7324(3) 0.036(2) Uani 1 1 d . . .
C66 C 0.5981(5) 0.1548(5) 0.7401(3) 0.044(2) Uani 1 1 d . . .
H66 H 0.5915 0.1140 0.7171 0.053 Uiso 1 1 calc R . .
C67 C 0.6061(5) 0.1447(5) 0.7866(3) 0.045(2) Uani 1 1 d . . .
H67 H 0.6065 0.0954 0.8027 0.054 Uiso 1 1 calc R . .
C68 C 0.6140(5) 0.2234(5) 0.8069(3) 0.040(2) Uani 1 1 d . . .
C69 C 0.7129(5) 0.4084(5) 0.9855(3) 0.043(2) Uani 1 1 d . . .
C70 C 0.6844(5) 0.4545(5) 1.0177(3) 0.047(2) Uani 1 1 d . . .
H70 H 0.6404 0.4870 1.0085 0.056 Uiso 1 1 calc R . .
C71 C 0.7216(5) 0.4526(5) 1.0642(3) 0.045(2) Uani 1 1 d . . .
H71 H 0.7008 0.4829 1.0864 0.054 Uiso 1 1 calc R . .
C72 C 0.7866(5) 0.4091(5) 1.0791(3) 0.044(2) Uani 1 1 d . . .
C73 C 0.8147(5) 0.3613(5) 1.0458(3) 0.051(3) Uani 1 1 d . . .
H73 H 0.8594 0.3298 1.0551 0.061 Uiso 1 1 calc R . .
C74 C 0.7772(5) 0.3602(5) 0.9993(2) 0.044(2) Uani 1 1 d . . .
H74 H 0.7954 0.3269 0.9774 0.053 Uiso 1 1 calc R . .
C75 C 0.8303(6) 0.4097(5) 1.1294(3) 0.046(2) Uani 1 1 d . . .
C76 C 0.7872(5) 0.4566(5) 1.1612(2) 0.051(3) Uani 1 1 d . . .
H76A H 0.7374 0.4316 1.1611 0.076 Uiso 1 1 calc R . .
H76B H 0.7797 0.5118 1.1499 0.076 Uiso 1 1 calc R . .
H76C H 0.8169 0.4567 1.1928 0.076 Uiso 1 1 calc R . .
C77 C 0.8439(6) 0.3255(5) 1.1489(3) 0.068(3) Uani 1 1 d . . .
H77A H 0.7946 0.2993 1.1491 0.103 Uiso 1 1 calc R . .
H77B H 0.8729 0.3283 1.1808 0.103 Uiso 1 1 calc R . .
H77C H 0.8730 0.2947 1.1296 0.103 Uiso 1 1 calc R . .
C78 C 0.9070(6) 0.4480(6) 1.1286(3) 0.066(3) Uani 1 1 d . . .
H78A H 0.9342 0.4173 1.1081 0.100 Uiso 1 1 calc R . .
H78B H 0.9372 0.4486 1.1602 0.100 Uiso 1 1 calc R . .
H78C H 0.8993 0.5030 1.1171 0.100 Uiso 1 1 calc R . .
C79 C 0.6159(5) 0.6370(6) 0.7337(3) 0.043(2) Uani 1 1 d . . .
C80 C 0.5521(6) 0.6768(6) 0.7103(3) 0.058(3) Uani 1 1 d . . .
H80 H 0.5036 0.6512 0.7064 0.069 Uiso 1 1 calc R . .
C81 C 0.5573(6) 0.7547(6) 0.6920(3) 0.053(3) Uani 1 1 d . . .
H81 H 0.5120 0.7809 0.6770 0.064 Uiso 1 1 calc R . .
C82 C 0.6269(6) 0.7935(5) 0.6956(3) 0.042(2) Uani 1 1 d . . .
C83 C 0.6903(5) 0.7511(5) 0.7176(2) 0.043(2) Uani 1 1 d . . .
H83 H 0.7394 0.7748 0.7197 0.052 Uiso 1 1 calc R . .
C84 C 0.6855(6) 0.6764(5) 0.7367(3) 0.051(3) Uani 1 1 d . . .
H84 H 0.7309 0.6511 0.7522 0.061 Uiso 1 1 calc R . .
C85 C 0.6352(5) 0.8738(5) 0.6739(3) 0.046(2) Uani 1 1 d . . .
C86 C 0.5589(6) 0.9195(5) 0.6607(3) 0.062(3) Uani 1 1 d . . .
H86A H 0.5683 0.9713 0.6470 0.093 Uiso 1 1 calc R . .
H86B H 0.5367 0.9282 0.6886 0.093 Uiso 1 1 calc R . .
H86C H 0.5234 0.8881 0.6381 0.093 Uiso 1 1 calc R . .
C87 C 0.6896(6) 0.9281(7) 0.7097(4) 0.093(4) Uani 1 1 d . . .
H87A H 0.7388 0.9011 0.7193 0.139 Uiso 1 1 calc R . .
H87B H 0.6660 0.9377 0.7370 0.139 Uiso 1 1 calc R . .
H87C H 0.6977 0.9793 0.6950 0.139 Uiso 1 1 calc R . .
C88 C 0.6683(6) 0.8613(6) 0.6296(3) 0.075(3) Uani 1 1 d . . .
H88A H 0.7171 0.8327 0.6373 0.112 Uiso 1 1 calc R . .
H88B H 0.6766 0.9134 0.6160 0.112 Uiso 1 1 calc R . .
H88C H 0.6324 0.8298 0.6073 0.112 Uiso 1 1 calc R . .
C89 C 0.5980(5) 0.2410(5) 0.6461(3) 0.044(2) Uani 1 1 d . . .
C90 C 0.5470(5) 0.2571(5) 0.6060(3) 0.044(2) Uani 1 1 d . . .
H90 H 0.5091 0.2973 0.6059 0.053 Uiso 1 1 calc R . .
C91 C 0.5503(5) 0.2157(5) 0.5660(3) 0.046(2) Uani 1 1 d . . .
H91 H 0.5145 0.2291 0.5388 0.055 Uiso 1 1 calc R . .
C92 C 0.6029(5) 0.1553(5) 0.5627(2) 0.038(2) Uani 1 1 d . . .
C93 C 0.6560(5) 0.1389(4) 0.6033(3) 0.040(2) Uani 1 1 d . . .
H93 H 0.6940 0.0991 0.6027 0.048 Uiso 1 1 calc R . .
C94 C 0.6539(5) 0.1802(5) 0.6449(3) 0.047(2) Uani 1 1 d . . .
H94 H 0.6897 0.1677 0.6722 0.057 Uiso 1 1 calc R . .
C95 C 0.6070(5) 0.1105(5) 0.5180(3) 0.044(2) Uani 1 1 d . . .
C96 C 0.5471(5) 0.1381(5) 0.4777(3) 0.052(3) Uani 1 1 d . . .
H96A H 0.4962 0.1323 0.4857 0.078 Uiso 1 1 calc R . .
H96B H 0.5503 0.1055 0.4503 0.078 Uiso 1 1 calc R . .
H96C H 0.5561 0.1944 0.4709 0.078 Uiso 1 1 calc R . .
C97 C 0.6864(5) 0.1196(5) 0.5056(3) 0.049(3) Uani 1 1 d . . .
H97A H 0.6882 0.0912 0.4765 0.073 Uiso 1 1 calc R . .
H97B H 0.7248 0.0971 0.5306 0.073 Uiso 1 1 calc R . .
H97C H 0.6973 0.1765 0.5018 0.073 Uiso 1 1 calc R . .
C98 C 0.5943(6) 0.0206(5) 0.5300(3) 0.057(3) Uani 1 1 d . . .
H98A H 0.5961 -0.0127 0.5026 0.086 Uiso 1 1 calc R . .
H98B H 0.5442 0.0146 0.5392 0.086 Uiso 1 1 calc R . .
H98C H 0.6345 0.0036 0.5556 0.086 Uiso 1 1 calc R . .
C1S C 0.3837(13) 0.3569(13) 0.4304(7) 0.216(9) Uiso 1 1 d . . .
H1S H 0.3494 0.3277 0.4049 0.259 Uiso 1 1 calc R . .
Cl1 Cl 0.3449(2) 0.45024(19) 0.43822(10) 0.1126(13) Uani 1 1 d . . .
Cl2 Cl 0.4684(3) 0.3544(4) 0.42112(17) 0.220(3) Uani 1 1 d . . .
Cl3 Cl 0.3775(4) 0.3108(3) 0.48651(19) 0.213(2) 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'
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
C1 N1 C4 110.0(7) . . ?
C1 N1 H1 125.0 . . ?
C4 N1 H1 125.0 . . ?
C6 N2 C5 130.4(9) . . ?
C6 N3 C9 105.5(7) . . ?
C11 N4 C14 110.2(7) . . ?
C11 N4 H4 124.9 . . ?
C14 N4 H4 124.9 . . ?
C19 N5 C16 106.7(7) . . ?
N1 C1 C2 106.6(7) . . ?
N1 C1 C19 121.1(7) . . ?
C2 C1 C19 132.1(8) . . ?
C3 C2 C1 108.2(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C4 C3 C2 106.4(8) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N1 C4 C3 108.8(8) . . ?
N1 C4 C5 123.5(8) . . ?
C3 C4 C5 127.7(8) . . ?
N2 C5 C4 132.7(9) . . ?
N2 C5 C20 110.1(8) . . ?
C4 C5 C20 117.2(8) . . ?
N2 C6 N3 136.9(10) . . ?
N2 C6 C7 113.1(9) . . ?
N3 C6 C7 109.7(8) . . ?
C8 C7 C6 109.9(9) . . ?
C8 C7 H7 125.0 . . ?
C6 C7 H7 125.0 . . ?
C7 C8 C9 103.8(9) . . ?
C7 C8 H8 128.1 . . ?
C9 C8 H8 128.1 . . ?
N3 C9 C10 130.4(8) . . ?
N3 C9 C8 111.0(8) . . ?
C10 C9 C8 118.4(9) . . ?
C9 C10 C11 129.4(9) . . ?
C9 C10 C30 116.0(9) . . ?
C11 C10 C30 114.6(8) . . ?
N4 C11 C10 124.7(8) . . ?
N4 C11 C12 107.0(8) . . ?
C10 C11 C12 128.3(9) . . ?
C13 C12 C11 107.1(8) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 109.2(9) . . ?
C12 C13 H13 125.4 . . ?
C14 C13 H13 125.4 . . ?
C13 C14 N4 105.9(8) . . ?
C13 C14 C15 130.1(9) . . ?
N4 C14 C15 123.5(7) . . ?
C16 C15 C40 116.9(9) . . ?
C16 C15 C14 120.1(8) . . ?
C40 C15 C14 122.9(8) . . ?
N5 C16 C17 108.0(7) . . ?
N5 C16 C15 120.3(8) . . ?
C17 C16 C15 131.7(8) . . ?
C18 C17 C16 108.4(8) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
C17 C18 C19 105.7(8) . . ?
C17 C18 H18 127.1 . . ?
C19 C18 H18 127.1 . . ?
N5 C19 C18 111.1(7) . . ?
N5 C19 C1 117.0(8) . . ?
C18 C19 C1 131.7(8) . . ?
C25 C20 C21 120.8(9) . . ?
C25 C20 C5 120.8(9) . . ?
C21 C20 C5 118.3(9) . . ?
C20 C21 C22 118.0(9) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C23 C22 C21 121.5(9) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 116.4(9) . . ?
C24 C23 C26 121.6(9) . . ?
C22 C23 C26 122.0(8) . . ?
C23 C24 C25 125.7(10) . . ?
C23 C24 H24 117.1 . . ?
C25 C24 H24 117.1 . . ?
C24 C25 C20 117.4(9) . . ?
C24 C25 H25 121.3 . . ?
C20 C25 H25 121.3 . . ?
C23 C26 C29 108.1(7) . . ?
C23 C26 C28 109.8(8) . . ?
C29 C26 C28 111.8(9) . . ?
C23 C26 C27 113.1(8) . . ?
C29 C26 C27 109.2(8) . . ?
C28 C26 C27 104.8(8) . . ?
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 . . ?
C31 C30 C35 117.8(9) . . ?
C31 C30 C10 120.2(9) . . ?
C35 C30 C10 122.1(9) . . ?
C30 C31 C32 120.2(9) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.9(10) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 118.6(9) . . ?
C32 C33 C36 123.1(9) . . ?
C34 C33 C36 118.2(9) . . ?
C35 C34 C33 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 121.4(10) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C38 C36 C37 109.8(8) . . ?
C38 C36 C39 108.2(8) . . ?
C37 C36 C39 108.7(7) . . ?
C38 C36 C33 110.2(7) . . ?
C37 C36 C33 111.1(7) . . ?
C39 C36 C33 108.8(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 114.9(9) . . ?
C45 C40 C15 122.6(8) . . ?
C41 C40 C15 122.4(9) . . ?
C42 C41 C40 123.3(10) . . ?
C42 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
C41 C42 C43 121.1(9) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 115.9(8) . . ?
C44 C43 C46 122.2(9) . . ?
C42 C43 C46 122.0(9) . . ?
C45 C44 C43 122.3(9) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C40 122.5(8) . . ?
C44 C45 H45 118.8 . . ?
C40 C45 H45 118.8 . . ?
C47 C46 C43 114.7(9) . . ?
C47 C46 C49 108.3(8) . . ?
C43 C46 C49 108.6(7) . . ?
C47 C46 C48 106.9(7) . . ?
C43 C46 C48 109.0(8) . . ?
C49 C46 C48 109.2(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 N6 C53 111.7(7) . . ?
C50 N6 H6 124.1 . . ?
C53 N6 H6 124.1 . . ?
C54 N7 C55 135.3(7) . . ?
C55 N8 C58 103.7(6) . . ?
C60 N9 C63 111.7(6) . . ?
C60 N9 H9 124.1 . . ?
C63 N9 H9 124.1 . . ?
C68 N10 C65 106.7(6) . . ?
N6 C50 C51 107.4(7) . . ?
N6 C50 C68 119.2(7) . . ?
C51 C50 C68 133.3(8) . . ?
C52 C51 C50 107.6(8) . . ?
C52 C51 H51 126.2 . . ?
C50 C51 H51 126.2 . . ?
C51 C52 C53 110.2(8) . . ?
C51 C52 H52 124.9 . . ?
C53 C52 H52 124.9 . . ?
C54 C53 N6 126.5(7) . . ?
C54 C53 C52 130.2(8) . . ?
N6 C53 C52 103.0(7) . . ?
N7 C54 C53 129.2(7) . . ?
N7 C54 C69 111.8(7) . . ?
C53 C54 C69 118.7(7) . . ?
N7 C55 N8 131.5(8) . . ?
N7 C55 C56 116.0(7) . . ?
N8 C55 C56 112.1(7) . . ?
C57 C56 C55 106.0(7) . . ?
C57 C56 H56 127.0 . . ?
C55 C56 H56 127.0 . . ?
C56 C57 C58 107.1(7) . . ?
C56 C57 H57 126.5 . . ?
C58 C57 H57 126.5 . . ?
N8 C58 C59 128.1(7) . . ?
N8 C58 C57 111.0(6) . . ?
C59 C58 C57 120.8(7) . . ?
C60 C59 C58 128.7(7) . . ?
C60 C59 C79 116.0(6) . . ?
C58 C59 C79 115.2(7) . . ?
N9 C60 C59 127.2(7) . . ?
N9 C60 C61 107.4(7) . . ?
C59 C60 C61 125.3(7) . . ?
C62 C61 C60 105.8(7) . . ?
C62 C61 H61 127.1 . . ?
C60 C61 H61 127.1 . . ?
C61 C62 C63 110.1(7) . . ?
C61 C62 H62 124.9 . . ?
C63 C62 H62 124.9 . . ?
N9 C63 C64 122.2(7) . . ?
N9 C63 C62 104.9(7) . . ?
C64 C63 C62 132.7(7) . . ?
C65 C64 C63 123.5(7) . . ?
C65 C64 C89 119.8(7) . . ?
C63 C64 C89 116.8(7) . . ?
N10 C65 C64 118.9(7) . . ?
N10 C65 C66 109.9(7) . . ?
C64 C65 C66 131.3(7) . . ?
C67 C66 C65 106.2(7) . . ?
C67 C66 H66 126.9 . . ?
C65 C66 H66 126.9 . . ?
C66 C67 C68 106.6(7) . . ?
C66 C67 H67 126.7 . . ?
C68 C67 H67 126.7 . . ?
N10 C68 C50 119.4(7) . . ?
N10 C68 C67 110.5(6) . . ?
C50 C68 C67 130.0(7) . . ?
C70 C69 C74 120.3(7) . . ?
C70 C69 C54 122.2(8) . . ?
C74 C69 C54 117.5(8) . . ?
C69 C70 C71 118.8(8) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 123.0(8) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 C72 C73 117.7(8) . . ?
C71 C72 C75 123.6(8) . . ?
C73 C72 C75 118.7(8) . . ?
C74 C73 C72 120.5(8) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C69 C74 C73 119.6(8) . . ?
C69 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C78 C75 C77 108.4(8) . . ?
C78 C75 C76 110.2(7) . . ?
C77 C75 C76 108.1(7) . . ?
C78 C75 C72 106.9(7) . . ?
C77 C75 C72 111.9(7) . . ?
C76 C75 C72 111.4(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 116.3(9) . . ?
C80 C79 C59 123.2(9) . . ?
C84 C79 C59 120.4(8) . . ?
C79 C80 C81 121.7(9) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 H80 119.2 . . ?
C82 C81 C80 121.3(9) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C81 C82 C83 115.9(8) . . ?
C81 C82 C85 122.7(8) . . ?
C83 C82 C85 121.3(8) . . ?
C84 C83 C82 123.2(9) . . ?
C84 C83 H83 118.4 . . ?
C82 C83 H83 118.4 . . ?
C83 C84 C79 121.6(9) . . ?
C83 C84 H84 119.2 . . ?
C79 C84 H84 119.2 . . ?
C82 C85 C88 108.5(7) . . ?
C82 C85 C86 113.6(7) . . ?
C88 C85 C86 108.1(7) . . ?
C82 C85 C87 109.2(7) . . ?
C88 C85 C87 110.9(8) . . ?
C86 C85 C87 106.6(8) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C94 118.3(8) . . ?
C90 C89 C64 124.7(8) . . ?
C94 C89 C64 117.0(7) . . ?
C91 C90 C89 120.4(9) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 C92 124.1(8) . . ?
C90 C91 H91 118.0 . . ?
C92 C91 H91 118.0 . . ?
C91 C92 C93 116.1(7) . . ?
C91 C92 C95 123.7(7) . . ?
C93 C92 C95 120.1(8) . . ?
C94 C93 C92 121.1(8) . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C93 C94 C89 119.9(8) . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C96 C95 C92 112.6(7) . . ?
C96 C95 C97 109.6(7) . . ?
C92 C95 C97 110.2(7) . . ?
C96 C95 C98 110.9(7) . . ?
C92 C95 C98 104.4(6) . . ?
C97 C95 C98 109.0(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Cl2 C1S Cl1 117.4(14) . . ?
Cl2 C1S Cl3 110.9(12) . . ?
Cl1 C1S Cl3 99.7(11) . . ?
Cl2 C1S H1S 109.5 . . ?
Cl1 C1S H1S 109.5 . . ?
Cl3 C1S H1S 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
N1 C1 1.357(10) . ?
N1 C4 1.363(10) . ?
N1 H1 0.8800 . ?
N2 C6 1.290(10) . ?
N2 C5 1.330(11) . ?
N3 C6 1.339(10) . ?
N3 C9 1.398(10) . ?
N4 C11 1.323(10) . ?
N4 C14 1.400(10) . ?
N4 H4 0.8800 . ?
N5 C19 1.324(9) . ?
N5 C16 1.397(10) . ?
C1 C2 1.406(10) . ?
C1 C19 1.438(11) . ?
C2 C3 1.399(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(12) . ?
C5 C20 1.527(12) . ?
C6 C7 1.450(13) . ?
C7 C8 1.335(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.461(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(12) . ?
C10 C11 1.419(12) . ?
C10 C30 1.530(12) . ?
C11 C12 1.431(11) . ?
C12 C13 1.350(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.483(12) . ?
C15 C16 1.414(11) . ?
C15 C40 1.458(12) . ?
C16 C17 1.409(11) . ?
C17 C18 1.352(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(11) . ?
C18 H18 0.9500 . ?
C20 C25 1.399(12) . ?
C20 C21 1.418(12) . ?
C21 C22 1.422(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(12) . ?
C23 C26 1.501(12) . ?
C24 C25 1.376(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C29 1.511(12) . ?
C26 C28 1.519(12) . ?
C26 C27 1.543(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.383(12) . ?
C30 C35 1.405(13) . ?
C31 C32 1.385(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.355(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(12) . ?
C33 C36 1.602(12) . ?
C34 C35 1.323(12) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C38 1.505(11) . ?
C36 C37 1.509(11) . ?
C36 C39 1.567(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.387(11) . ?
C40 C41 1.402(11) . ?
C41 C42 1.357(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.417(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(11) . ?
C43 C46 1.521(12) . ?
C44 C45 1.376(11) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.517(11) . ?
C46 C49 1.533(12) . ?
C46 C48 1.551(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N6 C50 1.354(10) . ?
N6 C53 1.379(9) . ?
N6 H6 0.8800 . ?
N7 C54 1.327(9) . ?
N7 C55 1.369(9) . ?
N8 C55 1.371(9) . ?
N8 C58 1.405(9) . ?
N9 C60 1.362(9) . ?
N9 C63 1.374(9) . ?
N9 H9 0.8800 . ?
N10 C68 1.344(9) . ?
N10 C65 1.358(9) . ?
C50 C51 1.393(11) . ?
C50 C68 1.425(10) . ?
C51 C52 1.344(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.439(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(11) . ?
C54 C69 1.517(10) . ?
C55 C56 1.448(11) . ?
C56 C57 1.362(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.437(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.415(10) . ?
C59 C60 1.409(10) . ?
C59 C79 1.478(11) . ?
C60 C61 1.447(10) . ?
C61 C62 1.374(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.439(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(11) . ?
C64 C65 1.383(10) . ?
C64 C89 1.521(11) . ?
C65 C66 1.448(10) . ?
C66 C67 1.352(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.438(10) . ?
C67 H67 0.9500 . ?
C69 C70 1.384(11) . ?
C69 C74 1.397(11) . ?
C70 C71 1.401(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.366(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.417(11) . ?
C72 C75 1.536(11) . ?
C73 C74 1.403(10) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C78 1.510(12) . ?
C75 C77 1.522(11) . ?
C75 C76 1.524(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.384(11) . ?
C79 C84 1.390(11) . ?
C80 C81 1.418(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.384(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.387(11) . ?
C82 C85 1.503(11) . ?
C83 C84 1.376(11) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C88 1.530(11) . ?
C85 C86 1.543(11) . ?
C85 C87 1.577(12) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.374(10) . ?
C89 C94 1.426(11) . ?
C90 C91 1.369(10) . ?
C90 H90 0.9500 . ?
C91 C92 1.390(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.406(10) . ?
C92 C95 1.520(10) . ?
C93 C94 1.406(10) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.510(10) . ?
C95 C97 1.527(12) . ?
C95 C98 1.569(11) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C1S Cl2 1.58(2) . ?
C1S Cl1 1.74(2) . ?
C1S Cl3 1.84(2) . ?
C1S H1S 1.0000 . ?
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
C4 N1 C1 C2 2.6(11) . . . . ?
C4 N1 C1 C19 -172.6(8) . . . . ?
N1 C1 C2 C3 -2.8(11) . . . . ?
C19 C1 C2 C3 171.6(10) . . . . ?
C1 C2 C3 C4 2.0(11) . . . . ?
C1 N1 C4 C3 -1.4(11) . . . . ?
C1 N1 C4 C5 175.9(9) . . . . ?
C2 C3 C4 N1 -0.4(11) . . . . ?
C2 C3 C4 C5 -177.5(9) . . . . ?
C6 N2 C5 C4 -8.6(19) . . . . ?
C6 N2 C5 C20 169.9(10) . . . . ?
N1 C4 C5 N2 9.5(18) . . . . ?
C3 C4 C5 N2 -173.8(10) . . . . ?
N1 C4 C5 C20 -168.9(9) . . . . ?
C3 C4 C5 C20 7.9(15) . . . . ?
C5 N2 C6 N3 -9(2) . . . . ?
C5 N2 C6 C7 177.9(10) . . . . ?
C9 N3 C6 N2 -172.8(12) . . . . ?
C9 N3 C6 C7 0.2(11) . . . . ?
N2 C6 C7 C8 174.3(9) . . . . ?
N3 C6 C7 C8 -0.6(13) . . . . ?
C6 C7 C8 C9 0.6(12) . . . . ?
C6 N3 C9 C10 174.6(10) . . . . ?
C6 N3 C9 C8 0.2(10) . . . . ?
C7 C8 C9 N3 -0.5(11) . . . . ?
C7 C8 C9 C10 -175.7(9) . . . . ?
N3 C9 C10 C11 6.8(17) . . . . ?
C8 C9 C10 C11 -179.1(9) . . . . ?
N3 C9 C10 C30 -173.4(9) . . . . ?
C8 C9 C10 C30 0.7(13) . . . . ?
C14 N4 C11 C10 -179.0(8) . . . . ?
C14 N4 C11 C12 3.0(10) . . . . ?
C9 C10 C11 N4 3.7(16) . . . . ?
C30 C10 C11 N4 -176.0(9) . . . . ?
C9 C10 C11 C12 -178.7(9) . . . . ?
C30 C10 C11 C12 1.6(14) . . . . ?
N4 C11 C12 C13 -6.8(11) . . . . ?
C10 C11 C12 C13 175.2(10) . . . . ?
C11 C12 C13 C14 8.1(12) . . . . ?
C12 C13 C14 N4 -6.3(12) . . . . ?
C12 C13 C14 C15 -178.8(10) . . . . ?
C11 N4 C14 C13 1.9(11) . . . . ?
C11 N4 C14 C15 175.0(9) . . . . ?
C13 C14 C15 C16 176.4(10) . . . . ?
N4 C14 C15 C16 5.1(14) . . . . ?
C13 C14 C15 C40 -2.9(17) . . . . ?
N4 C14 C15 C40 -174.2(8) . . . . ?
C19 N5 C16 C17 -0.2(10) . . . . ?
C19 N5 C16 C15 -178.2(8) . . . . ?
C40 C15 C16 N5 171.1(8) . . . . ?
C14 C15 C16 N5 -8.3(13) . . . . ?
C40 C15 C16 C17 -6.4(15) . . . . ?
C14 C15 C16 C17 174.3(9) . . . . ?
N5 C16 C17 C18 -0.5(10) . . . . ?
C15 C16 C17 C18 177.2(9) . . . . ?
C16 C17 C18 C19 1.0(10) . . . . ?
C16 N5 C19 C18 0.9(10) . . . . ?
C16 N5 C19 C1 176.1(8) . . . . ?
C17 C18 C19 N5 -1.2(11) . . . . ?
C17 C18 C19 C1 -175.6(9) . . . . ?
N1 C1 C19 N5 3.3(14) . . . . ?
C2 C1 C19 N5 -170.5(9) . . . . ?
N1 C1 C19 C18 177.4(9) . . . . ?
C2 C1 C19 C18 3.6(18) . . . . ?
N2 C5 C20 C25 -122.4(10) . . . . ?
C4 C5 C20 C25 56.4(12) . . . . ?
N2 C5 C20 C21 53.9(11) . . . . ?
C4 C5 C20 C21 -127.4(10) . . . . ?
C25 C20 C21 C22 1.0(14) . . . . ?
C5 C20 C21 C22 -175.2(8) . . . . ?
C20 C21 C22 C23 2.0(13) . . . . ?
C21 C22 C23 C24 -3.1(13) . . . . ?
C21 C22 C23 C26 174.4(8) . . . . ?
C22 C23 C24 C25 1.3(15) . . . . ?
C26 C23 C24 C25 -176.3(9) . . . . ?
C23 C24 C25 C20 1.6(16) . . . . ?
C21 C20 C25 C24 -2.8(14) . . . . ?
C5 C20 C25 C24 173.4(9) . . . . ?
C24 C23 C26 C29 63.7(11) . . . . ?
C22 C23 C26 C29 -113.7(10) . . . . ?
C24 C23 C26 C28 -58.5(12) . . . . ?
C22 C23 C26 C28 124.1(10) . . . . ?
C24 C23 C26 C27 -175.2(9) . . . . ?
C22 C23 C26 C27 7.4(12) . . . . ?
C9 C10 C30 C31 -82.8(11) . . . . ?
C11 C10 C30 C31 97.0(10) . . . . ?
C9 C10 C30 C35 95.6(11) . . . . ?
C11 C10 C30 C35 -84.6(12) . . . . ?
C35 C30 C31 C32 1.8(14) . . . . ?
C10 C30 C31 C32 -179.7(8) . . . . ?
C30 C31 C32 C33 -1.9(14) . . . . ?
C31 C32 C33 C34 2.3(14) . . . . ?
C31 C32 C33 C36 179.7(8) . . . . ?
C32 C33 C34 C35 -2.8(15) . . . . ?
C36 C33 C34 C35 179.7(9) . . . . ?
C33 C34 C35 C30 2.9(16) . . . . ?
C31 C30 C35 C34 -2.3(15) . . . . ?
C10 C30 C35 C34 179.2(9) . . . . ?
C32 C33 C36 C38 118.8(10) . . . . ?
C34 C33 C36 C38 -63.8(11) . . . . ?
C32 C33 C36 C37 -3.2(12) . . . . ?
C34 C33 C36 C37 174.2(8) . . . . ?
C32 C33 C36 C39 -122.8(10) . . . . ?
C34 C33 C36 C39 54.6(11) . . . . ?
C16 C15 C40 C45 -50.5(13) . . . . ?
C14 C15 C40 C45 128.8(10) . . . . ?
C16 C15 C40 C41 130.0(9) . . . . ?
C14 C15 C40 C41 -50.6(13) . . . . ?
C45 C40 C41 C42 3.6(13) . . . . ?
C15 C40 C41 C42 -176.9(9) . . . . ?
C40 C41 C42 C43 -1.0(14) . . . . ?
C41 C42 C43 C44 -2.0(13) . . . . ?
C41 C42 C43 C46 179.0(9) . . . . ?
C42 C43 C44 C45 2.4(13) . . . . ?
C46 C43 C44 C45 -178.6(8) . . . . ?
C43 C44 C45 C40 0.4(14) . . . . ?
C41 C40 C45 C44 -3.3(12) . . . . ?
C15 C40 C45 C44 177.2(9) . . . . ?
C44 C43 C46 C47 -175.3(9) . . . . ?
C42 C43 C46 C47 3.7(13) . . . . ?
C44 C43 C46 C49 63.4(12) . . . . ?
C42 C43 C46 C49 -117.6(10) . . . . ?
C44 C43 C46 C48 -55.4(11) . . . . ?
C42 C43 C46 C48 123.5(9) . . . . ?
C53 N6 C50 C51 2.8(11) . . . . ?
C53 N6 C50 C68 -174.0(8) . . . . ?
N6 C50 C51 C52 -2.7(11) . . . . ?
C68 C50 C51 C52 173.4(10) . . . . ?
C50 C51 C52 C53 1.7(11) . . . . ?
C50 N6 C53 C54 172.4(9) . . . . ?
C50 N6 C53 C52 -1.7(10) . . . . ?
C51 C52 C53 C54 -173.8(10) . . . . ?
C51 C52 C53 N6 -0.1(11) . . . . ?
C55 N7 C54 C53 -11.8(17) . . . . ?
C55 N7 C54 C69 174.0(8) . . . . ?
N6 C53 C54 N7 16.9(16) . . . . ?
C52 C53 C54 N7 -170.7(9) . . . . ?
N6 C53 C54 C69 -169.3(8) . . . . ?
C52 C53 C54 C69 3.2(15) . . . . ?
C54 N7 C55 N8 -13.5(16) . . . . ?
C54 N7 C55 C56 173.5(9) . . . . ?
C58 N8 C55 N7 -170.5(9) . . . . ?
C58 N8 C55 C56 2.6(10) . . . . ?
N7 C55 C56 C57 171.5(7) . . . . ?
N8 C55 C56 C57 -2.8(10) . . . . ?
C55 C56 C57 C58 1.7(10) . . . . ?
C55 N8 C58 C59 174.1(9) . . . . ?
C55 N8 C58 C57 -1.5(9) . . . . ?
C56 C57 C58 N8 -0.1(10) . . . . ?
C56 C57 C58 C59 -176.2(8) . . . . ?
N8 C58 C59 C60 10.7(16) . . . . ?
C57 C58 C59 C60 -174.0(9) . . . . ?
N8 C58 C59 C79 -165.6(8) . . . . ?
C57 C58 C59 C79 9.7(12) . . . . ?
C63 N9 C60 C59 -179.2(9) . . . . ?
C63 N9 C60 C61 -0.6(10) . . . . ?
C58 C59 C60 N9 5.3(16) . . . . ?
C79 C59 C60 N9 -178.4(9) . . . . ?
C58 C59 C60 C61 -173.1(9) . . . . ?
C79 C59 C60 C61 3.2(14) . . . . ?
N9 C60 C61 C62 0.3(11) . . . . ?
C59 C60 C61 C62 178.9(9) . . . . ?
C60 C61 C62 C63 0.1(11) . . . . ?
C60 N9 C63 C64 175.2(9) . . . . ?
C60 N9 C63 C62 0.6(10) . . . . ?
C61 C62 C63 N9 -0.5(11) . . . . ?
C61 C62 C63 C64 -174.2(10) . . . . ?
N9 C63 C64 C65 0.9(15) . . . . ?
C62 C63 C64 C65 173.8(9) . . . . ?
N9 C63 C64 C89 -179.0(8) . . . . ?
C62 C63 C64 C89 -6.1(16) . . . . ?
C68 N10 C65 C64 -175.7(8) . . . . ?
C68 N10 C65 C66 3.6(10) . . . . ?
C63 C64 C65 N10 -4.3(14) . . . . ?
C89 C64 C65 N10 175.7(7) . . . . ?
C63 C64 C65 C66 176.5(9) . . . . ?
C89 C64 C65 C66 -3.5(15) . . . . ?
N10 C65 C66 C67 -2.5(10) . . . . ?
C64 C65 C66 C67 176.8(9) . . . . ?
C65 C66 C67 C68 0.3(10) . . . . ?
C65 N10 C68 C50 174.5(8) . . . . ?
C65 N10 C68 C67 -3.5(10) . . . . ?
N6 C50 C68 N10 0.5(13) . . . . ?
C51 C50 C68 N10 -175.2(10) . . . . ?
N6 C50 C68 C67 178.0(9) . . . . ?
C51 C50 C68 C67 2.2(18) . . . . ?
C66 C67 C68 N10 2.0(10) . . . . ?
C66 C67 C68 C50 -175.7(9) . . . . ?
N7 C54 C69 C70 47.5(11) . . . . ?
C53 C54 C69 C70 -127.3(9) . . . . ?
N7 C54 C69 C74 -131.0(8) . . . . ?
C53 C54 C69 C74 54.1(11) . . . . ?
C74 C69 C70 C71 0.6(13) . . . . ?
C54 C69 C70 C71 -177.9(8) . . . . ?
C69 C70 C71 C72 2.3(13) . . . . ?
C70 C71 C72 C73 -3.0(13) . . . . ?
C70 C71 C72 C75 176.8(8) . . . . ?
C71 C72 C73 C74 0.9(13) . . . . ?
C75 C72 C73 C74 -178.9(8) . . . . ?
C70 C69 C74 C73 -2.6(13) . . . . ?
C54 C69 C74 C73 176.0(8) . . . . ?
C72 C73 C74 C69 1.8(13) . . . . ?
C71 C72 C75 C78 -113.8(10) . . . . ?
C73 C72 C75 C78 65.9(10) . . . . ?
C71 C72 C75 C77 127.7(9) . . . . ?
C73 C72 C75 C77 -52.6(11) . . . . ?
C71 C72 C75 C76 6.6(12) . . . . ?
C73 C72 C75 C76 -173.7(7) . . . . ?
C60 C59 C79 C80 78.3(11) . . . . ?
C58 C59 C79 C80 -104.9(10) . . . . ?
C60 C59 C79 C84 -99.1(10) . . . . ?
C58 C59 C79 C84 77.7(10) . . . . ?
C84 C79 C80 C81 -2.4(13) . . . . ?
C59 C79 C80 C81 -180.0(7) . . . . ?
C79 C80 C81 C82 1.9(13) . . . . ?
C80 C81 C82 C83 0.5(12) . . . . ?
C80 C81 C82 C85 176.0(8) . . . . ?
C81 C82 C83 C84 -2.4(12) . . . . ?
C85 C82 C83 C84 -177.9(8) . . . . ?
C82 C83 C84 C79 1.9(13) . . . . ?
C80 C79 C84 C83 0.6(12) . . . . ?
C59 C79 C84 C83 178.2(7) . . . . ?
C81 C82 C85 C88 -102.8(10) . . . . ?
C83 C82 C85 C88 72.4(10) . . . . ?
C81 C82 C85 C86 17.4(12) . . . . ?
C83 C82 C85 C86 -167.4(8) . . . . ?
C81 C82 C85 C87 136.3(9) . . . . ?
C83 C82 C85 C87 -48.5(11) . . . . ?
C65 C64 C89 C90 130.0(9) . . . . ?
C63 C64 C89 C90 -50.1(13) . . . . ?
C65 C64 C89 C94 -50.6(12) . . . . ?
C63 C64 C89 C94 129.3(9) . . . . ?
C94 C89 C90 C91 -0.2(12) . . . . ?
C64 C89 C90 C91 179.2(8) . . . . ?
C89 C90 C91 C92 0.9(13) . . . . ?
C90 C91 C92 C93 -1.6(12) . . . . ?
C90 C91 C92 C95 -179.0(8) . . . . ?
C91 C92 C93 C94 1.7(12) . . . . ?
C95 C92 C93 C94 179.2(8) . . . . ?
C92 C93 C94 C89 -1.1(12) . . . . ?
C90 C89 C94 C93 0.3(12) . . . . ?
C64 C89 C94 C93 -179.2(8) . . . . ?
C91 C92 C95 C96 -0.7(11) . . . . ?
C93 C92 C95 C96 -178.0(8) . . . . ?
C91 C92 C95 C97 122.0(9) . . . . ?
C93 C92 C95 C97 -55.4(10) . . . . ?
C91 C92 C95 C98 -121.1(9) . . . . ?
C93 C92 C95 C98 61.6(10) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 54 21 ' '
2 0.500 0.000 0.000 318 69 ' '
3 0.762 0.107 0.847 7 1 ' '
4 0.000 0.500 0.500 318 69 ' '
5 0.262 0.393 0.347 7 1 ' '
6 0.500 0.500 0.500 54 20 ' '
7 0.738 0.607 0.653 7 1 ' '
8 0.238 0.893 0.153 7 1 ' '
