#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323743.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_4323743
loop_
_publ_author_name
'Mathias O. Senge'
'Werner W. Kalisch'
_publ_section_title
;
 Synthesis and Structural Characterization of Nonplanar
 Tetraphenylporphyrins and Their Metal Complexes with Graded Degrees of
 β-Ethyl Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6103
_journal_page_last               6116
_journal_paper_doi               10.1021/ic970765g
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        synthetic
_chemical_formula_moiety         C56H54N4.1.3CH2Cl2
_chemical_formula_structural     'C57.3 H56.6 Cl2.6 N4'
_chemical_formula_sum            'C57.3 H56.6 Cl2.6 N4'
_chemical_formula_weight         893.44
_chemical_name_common            HEtTPP
_chemical_name_systematic
; 
 2,3,7,8,12,13-Hexaethyl-5,10,15,20-tetraphenylporphyrin 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.274(4)
_cell_length_b                   17.186(7)
_cell_length_c                   25.339(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     4856(3)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, SHELXTL-PLUS, Siemens, 1994'
_computing_molecular_graphics    'XP, SHELXTL-PLUS, Siemens, 1994'
_computing_publication_material  'XCIF, SHELXTL-PLUS, Siemens, 1994'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8334
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        stable
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       n/d
_refine_ls_extinction_method     n/d
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7608
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_obs          0.0859
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1325P)²+5.8651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2895
_refine_ls_wR_factor_obs         0.2241
_reflns_number_observed          4056
_reflns_number_total             7616
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970765g_14.cif
_cod_data_source_block           ms261
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/d' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+5.8651P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+5.8651P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4855.5(31)
_cod_original_formula_sum        'C57.30 H56.60 Cl2.60 N4'
_cod_database_code               4323743
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N21 N 0.7120(4) 0.5185(3) 0.1381(2) 0.0472(11) Uani 1 d . .
H21A H 0.6548(4) 0.5388(3) 0.1162(2) 0.057 Uiso 1 calc R .
N22 N 0.5227(4) 0.6298(2) 0.1465(2) 0.0464(11) Uani 1 d . .
N23 N 0.4961(4) 0.6743(2) 0.0331(2) 0.0445(11) Uani 1 d . .
H23A H 0.5138(4) 0.6310(2) 0.0494(2) 0.053 Uiso 1 calc R .
N24 N 0.6634(4) 0.5502(2) 0.0247(2) 0.0465(11) Uani 1 d . .
C1 C 0.8008(5) 0.4736(3) 0.1230(2) 0.0475(13) Uani 1 d . .
C2 C 0.8813(5) 0.4560(3) 0.1712(2) 0.0492(14) Uani 1 d . .
C21 C 0.9956(5) 0.4088(4) 0.1772(3) 0.067(2) Uani 1 d . .
H21B H 1.0566(5) 0.4351(4) 0.2019(3) 0.080 Uiso 1 calc R .
H21C H 1.0239(5) 0.4057(4) 0.1429(3) 0.080 Uiso 1 calc R .
C22 C 0.9782(7) 0.3268(4) 0.1976(3) 0.094(2) Uani 1 d . .
H22B H 1.0529(7) 0.2990(4) 0.2007(3) 0.141 Uiso 1 calc R .
H22C H 0.9191(7) 0.3001(4) 0.1729(3) 0.141 Uiso 1 calc R .
H22D H 0.9519(7) 0.3295(4) 0.2318(3) 0.141 Uiso 1 calc R .
C3 C 0.8387(5) 0.4907(3) 0.2132(2) 0.0502(14) Uani 1 d . .
C31 C 0.9096(6) 0.4961(4) 0.2684(2) 0.068(2) Uani 1 d . .
H31A H 0.9637(6) 0.4520(4) 0.2740(2) 0.081 Uiso 1 calc R .
H31B H 0.8548(6) 0.4928(4) 0.2944(2) 0.081 Uiso 1 calc R .
C32 C 0.9813(7) 0.5698(5) 0.2777(3) 0.102(3) Uani 1 d . .
H32A H 1.0243(7) 0.5699(5) 0.3134(3) 0.153 Uiso 1 calc R .
H32B H 0.9283(7) 0.6138(5) 0.2730(3) 0.153 Uiso 1 calc R .
H32C H 1.0373(7) 0.5729(5) 0.2527(3) 0.153 Uiso 1 calc R .
C4 C 0.7248(5) 0.5275(3) 0.1925(2) 0.0452(13) Uani 1 d . .
C5 C 0.6359(5) 0.5572(3) 0.2196(2) 0.0446(13) Uani 1 d . .
C51 C 0.6556(5) 0.5547(3) 0.2788(2) 0.0498(14) Uani 1 d D .
C52 C 0.6494(5) 0.4867(4) 0.3077(2) 0.060(2) Uani 1 d D .
H52A H 0.6285(5) 0.4404(4) 0.2897(2) 0.072 Uiso 1 calc R .
C53 C 0.6735(6) 0.4866(4) 0.3626(2) 0.077(2) Uani 1 d D .
H53A H 0.6664(6) 0.4407(4) 0.3814(2) 0.092 Uiso 1 calc R .
C54 C 0.7078(6) 0.5536(5) 0.3898(3) 0.086(2) Uani 1 d D .
H54A H 0.7262(6) 0.5530(5) 0.4268(3) 0.103 Uiso 1 calc R .
C55 C 0.7149(6) 0.6217(5) 0.3622(2) 0.083(2) Uani 1 d D .
H55A H 0.7374(6) 0.6676(5) 0.3805(2) 0.100 Uiso 1 calc R .
C56 C 0.6887(5) 0.6222(4) 0.3072(2) 0.066(2) Uani 1 d D .
H56A H 0.6932(5) 0.6687(4) 0.2889(2) 0.079 Uiso 1 calc R .
C6 C 0.5287(5) 0.5940(3) 0.1943(2) 0.0447(13) Uani 1 d . .
C7 C 0.4183(5) 0.6039(3) 0.2170(2) 0.0495(14) Uani 1 d . .
C71 C 0.3776(6) 0.5617(4) 0.2635(2) 0.062(2) Uani 1 d . .
H71A H 0.4301(6) 0.5175(4) 0.2726(2) 0.075 Uiso 1 calc R .
H71B H 0.2975(6) 0.5417(4) 0.2522(2) 0.075 Uiso 1 calc R .
C72 C 0.3762(7) 0.6114(4) 0.3138(2) 0.082(2) Uani 1 d . .
H72A H 0.3492(7) 0.5803(4) 0.3412(2) 0.122 Uiso 1 calc R .
H72B H 0.3228(7) 0.6547(4) 0.3055(2) 0.122 Uiso 1 calc R .
H72C H 0.4556(7) 0.6303(4) 0.3261(2) 0.122 Uiso 1 calc R .
C8 C 0.3476(5) 0.6522(3) 0.1834(2) 0.0502(14) Uani 1 d . .
C81 C 0.2168(5) 0.6665(4) 0.1861(2) 0.061(2) Uani 1 d . .
H81A H 0.2015(5) 0.6558(4) 0.2220(2) 0.074 Uiso 1 calc R .
H81B H 0.1992(5) 0.7210(4) 0.1787(2) 0.074 Uiso 1 calc R .
C82 C 0.1333(6) 0.6178(5) 0.1476(3) 0.093(2) Uani 1 d . .
H82A H 0.0517(6) 0.6297(5) 0.1513(3) 0.140 Uiso 1 calc R .
H82B H 0.1486(6) 0.5637(5) 0.1551(3) 0.140 Uiso 1 calc R .
H82C H 0.1462(6) 0.6289(5) 0.1117(3) 0.140 Uiso 1 calc R .
C9 C 0.4166(5) 0.6707(3) 0.1405(2) 0.0459(13) Uani 1 d . .
C10 C 0.3893(5) 0.7295(3) 0.1013(2) 0.0444(13) Uani 1 d . .
C101 C 0.3019(4) 0.7899(3) 0.1127(2) 0.0484(14) Uani 1 d D .
C102 C 0.3304(5) 0.8391(3) 0.1559(2) 0.060(2) Uani 1 d D .
H10A H 0.4051(5) 0.8354(3) 0.1770(2) 0.072 Uiso 1 calc R .
C103 C 0.2491(6) 0.8936(4) 0.1681(3) 0.085(2) Uani 1 d D .
H10B H 0.2701(6) 0.9277(4) 0.1964(3) 0.102 Uiso 1 calc R .
C104 C 0.1367(7) 0.8977(5) 0.1383(3) 0.100(3) Uani 1 d D .
H10C H 0.0808(7) 0.9332(5) 0.1474(3) 0.119 Uiso 1 calc R .
C105 C 0.1074(6) 0.8492(4) 0.0952(3) 0.088(2) Uani 1 d D .
H10D H 0.0320(6) 0.8524(4) 0.0747(3) 0.105 Uiso 1 calc R .
C106 C 0.1896(5) 0.7960(4) 0.0823(2) 0.065(2) Uani 1 d D .
H10E H 0.1696(5) 0.7637(4) 0.0529(2) 0.078 Uiso 1 calc R .
C11 C 0.4394(5) 0.7349(3) 0.0544(2) 0.0425(12) Uani 1 d . .
C12 C 0.4394(5) 0.7978(3) 0.0163(2) 0.0466(13) Uani 1 d . .
C121 C 0.4086(6) 0.8819(3) 0.0254(2) 0.063(2) Uani 1 d . .
H12A H 0.3343(6) 0.8840(3) 0.0404(2) 0.076 Uiso 1 calc R .
H12B H 0.3960(6) 0.9089(3) -0.0085(2) 0.076 Uiso 1 calc R .
C122 C 0.5065(7) 0.9235(4) 0.0629(3) 0.092(2) Uani 1 d . .
H12C H 0.4831(7) 0.9765(4) 0.0675(3) 0.138 Uiso 1 calc R .
H12D H 0.5800(7) 0.9225(4) 0.0480(3) 0.138 Uiso 1 calc R .
H12E H 0.5182(7) 0.8977(4) 0.0969(3) 0.138 Uiso 1 calc R .
C13 C 0.4879(5) 0.7707(3) -0.0269(2) 0.0473(13) Uani 1 d . .
C131 C 0.5167(5) 0.8199(3) -0.0722(2) 0.059(2) Uani 1 d . .
H13A H 0.4657(5) 0.8656(3) -0.0753(2) 0.071 Uiso 1 calc R .
H13B H 0.4983(5) 0.7906(3) -0.1052(2) 0.071 Uiso 1 calc R .
C132 C 0.6459(6) 0.8455(5) -0.0659(3) 0.097(3) Uani 1 d . .
H13C H 0.6586(6) 0.8766(5) -0.0960(3) 0.146 Uiso 1 calc R .
H13D H 0.6970(6) 0.8006(5) -0.0637(3) 0.146 Uiso 1 calc R .
H13E H 0.6643(6) 0.8757(5) -0.0338(3) 0.146 Uiso 1 calc R .
C14 C 0.5215(5) 0.6905(3) -0.0168(2) 0.0440(13) Uani 1 d . .
C15 C 0.5691(5) 0.6348(3) -0.0483(2) 0.0448(13) Uani 1 d . .
C151 C 0.5558(4) 0.6481(3) -0.1071(2) 0.0500(14) Uani 1 d D .
C152 C 0.4436(5) 0.6527(4) -0.1375(2) 0.059(2) Uani 1 d D .
H15A H 0.3761(5) 0.6461(4) -0.1208(2) 0.071 Uiso 1 calc R .
C153 C 0.4288(6) 0.6667(4) -0.1913(2) 0.074(2) Uani 1 d D .
H15B H 0.3522(6) 0.6702(4) -0.2106(2) 0.089 Uiso 1 calc R .
C154 C 0.5280(6) 0.6755(5) -0.2165(3) 0.087(2) Uani 1 d D .
H15C H 0.5188(6) 0.6852(5) -0.2530(3) 0.105 Uiso 1 calc R .
C155 C 0.6408(6) 0.6698(5) -0.1875(2) 0.087(2) Uani 1 d D .
H15D H 0.7082(6) 0.6753(5) -0.2044(2) 0.105 Uiso 1 calc R .
C156 C 0.6537(5) 0.6560(4) -0.1334(2) 0.069(2) Uani 1 d D .
H15E H 0.7304(5) 0.6519(4) -0.1141(2) 0.083 Uiso 1 calc R .
C16 C 0.6266(5) 0.5665(3) -0.0283(2) 0.0459(13) Uani 1 d . .
C17 C 0.6647(5) 0.5053(3) -0.0615(2) 0.0562(15) Uani 1 d . .
H17A H 0.6471(5) 0.5016(3) -0.0985(2) 0.067 Uiso 1 calc R .
C18 C 0.7299(5) 0.4553(3) -0.0288(2) 0.0526(14) Uani 1 d . .
H18A H 0.7671(5) 0.4104(3) -0.0387(2) 0.063 Uiso 1 calc R .
C19 C 0.7318(5) 0.4841(3) 0.0251(2) 0.0463(13) Uani 1 d . .
C20 C 0.8019(5) 0.4518(3) 0.0699(2) 0.0484(13) Uani 1 d . .
C201 C 0.8869(5) 0.3884(3) 0.0579(2) 0.0491(13) Uani 1 d D .
C202 C 0.9929(5) 0.4065(3) 0.0392(2) 0.061(2) Uani 1 d D .
H20A H 1.0142(5) 0.4583(3) 0.0356(2) 0.074 Uiso 1 calc R .
C203 C 1.0671(6) 0.3483(4) 0.0258(3) 0.073(2) Uani 1 d D .
H20B H 1.1363(6) 0.3611(4) 0.0119(3) 0.088 Uiso 1 calc R .
C204 C 1.0395(6) 0.2717(4) 0.0330(2) 0.069(2) Uani 1 d D .
H20C H 1.0910(6) 0.2325(4) 0.0251(2) 0.083 Uiso 1 calc R .
C205 C 0.9361(5) 0.2536(4) 0.0517(3) 0.069(2) Uani 1 d D .
H20D H 0.9169(5) 0.2017(4) 0.0563(3) 0.082 Uiso 1 calc R .
C206 C 0.8593(5) 0.3111(3) 0.0638(2) 0.058(2) Uani 1 d D .
H20E H 0.7883(5) 0.2976(3) 0.0761(2) 0.070 Uiso 1 calc R .
C1S C 0.7562(11) 0.7153(7) 0.1227(5) 0.148(4) Uiso 1 d . .
Cl1S Cl 0.7692(3) 0.7781(2) 0.06945(14) 0.0736(9) Uiso 0.50 d P .
Cl1' Cl 0.8375(14) 0.7532(9) 0.0928(6) 0.189(5) Uiso 0.30 d P .
Cl1" Cl 0.7874(13) 0.7586(8) 0.1845(5) 0.095(3) Uiso 0.20 d P .
Cl2S Cl 0.7111(6) 0.7898(4) 0.1819(2) 0.131(2) Uiso 0.50 d P .
Cl2' Cl 0.8473(8) 0.7307(5) 0.1760(4) 0.190(3) Uiso 0.50 d P .
C2S C 0.9695(27) 1.0211(17) 0.0173(11) 0.096(8) Uiso 0.30 d P .
Cl3S Cl 1.0768(10) 1.0508(6) 0.0281(4) 0.128(3) Uiso 0.30 d P .
Cl4S Cl 1.1213(6) 1.0384(4) 0.0089(3) 0.082(2) Uiso 0.30 d 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'
N N 0.0061 0.0033 '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'
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 N21 C4 111.9(4) . . ?
C6 N22 C9 105.1(4) . . ?
C14 N23 C11 112.4(4) . . ?
C16 N24 C19 105.3(4) . . ?
N21 C1 C20 122.2(5) . . ?
N21 C1 C2 106.1(5) . . ?
C20 C1 C2 131.7(5) . . ?
C3 C2 C1 108.6(5) . . ?
C3 C2 C21 123.2(5) . . ?
C1 C2 C21 128.2(5) . . ?
C2 C21 C22 112.3(6) . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 C31 123.3(5) . . ?
C4 C3 C31 128.7(5) . . ?
C3 C31 C32 113.4(6) . . ?
N21 C4 C5 124.0(5) . . ?
N21 C4 C3 105.6(4) . . ?
C5 C4 C3 129.8(5) . . ?
C4 C5 C6 124.3(5) . . ?
C4 C5 C51 118.5(5) . . ?
C6 C5 C51 117.2(5) . . ?
C56 C51 C52 117.4(5) . . ?
C56 C51 C5 119.3(5) . . ?
C52 C51 C5 123.2(5) . . ?
C53 C52 C51 121.1(6) . . ?
C54 C53 C52 120.4(6) . . ?
C55 C54 C53 119.7(6) . . ?
C54 C55 C56 119.9(7) . . ?
C55 C56 C51 121.4(6) . . ?
N22 C6 C5 122.1(5) . . ?
N22 C6 C7 111.6(4) . . ?
C5 C6 C7 126.1(5) . . ?
C8 C7 C6 106.1(4) . . ?
C8 C7 C71 124.4(5) . . ?
C6 C7 C71 128.9(5) . . ?
C7 C71 C72 114.9(5) . . ?
C7 C8 C9 105.8(4) . . ?
C7 C8 C81 123.9(5) . . ?
C9 C8 C81 129.1(5) . . ?
C82 C81 C8 113.7(5) . . ?
N22 C9 C10 122.4(5) . . ?
N22 C9 C8 110.9(4) . . ?
C10 C9 C8 126.2(5) . . ?
C11 C10 C9 124.9(5) . . ?
C11 C10 C101 118.8(5) . . ?
C9 C10 C101 116.3(4) . . ?
C102 C101 C106 118.6(5) . . ?
C102 C101 C10 119.8(5) . . ?
C106 C101 C10 121.4(5) . . ?
C103 C102 C101 120.6(6) . . ?
C102 C103 C104 120.1(6) . . ?
C105 C104 C103 119.8(6) . . ?
C106 C105 C104 120.1(6) . . ?
C105 C106 C101 120.7(6) . . ?
N23 C11 C10 123.7(5) . . ?
N23 C11 C12 105.0(4) . . ?
C10 C11 C12 131.2(5) . . ?
C13 C12 C11 108.4(5) . . ?
C13 C12 C121 125.0(5) . . ?
C11 C12 C121 126.0(5) . . ?
C12 C121 C122 112.5(5) . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 C131 125.1(5) . . ?
C14 C13 C131 126.4(5) . . ?
C13 C131 C132 113.5(5) . . ?
N23 C14 C15 122.5(5) . . ?
N23 C14 C13 106.0(4) . . ?
C15 C14 C13 131.5(5) . . ?
C16 C15 C14 124.1(5) . . ?
C16 C15 C151 117.6(5) . . ?
C14 C15 C151 118.2(5) . . ?
C152 C151 C156 117.3(5) . . ?
C152 C151 C15 120.9(5) . . ?
C156 C151 C15 121.8(5) . . ?
C153 C152 C151 122.1(6) . . ?
C152 C153 C154 119.6(6) . . ?
C155 C154 C153 119.6(6) . . ?
C154 C155 C156 119.9(6) . . ?
C155 C156 C151 121.5(6) . . ?
N24 C16 C15 125.5(5) . . ?
N24 C16 C17 110.4(5) . . ?
C15 C16 C17 123.9(5) . . ?
C18 C17 C16 106.8(5) . . ?
C17 C18 C19 107.2(5) . . ?
N24 C19 C20 125.8(5) . . ?
N24 C19 C18 110.2(5) . . ?
C20 C19 C18 123.8(5) . . ?
C1 C20 C19 126.2(5) . . ?
C1 C20 C201 118.8(5) . . ?
C19 C20 C201 115.0(5) . . ?
C206 C201 C202 118.3(5) . . ?
C206 C201 C20 120.9(5) . . ?
C202 C201 C20 120.8(5) . . ?
C203 C202 C201 120.5(6) . . ?
C204 C203 C202 120.5(6) . . ?
C205 C204 C203 119.3(6) . . ?
C204 C205 C206 120.9(6) . . ?
C205 C206 C201 120.5(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
N21 C1 1.364(6) . ?
N21 C4 1.372(6) . ?
N22 C6 1.350(6) . ?
N22 C9 1.376(6) . ?
N23 C14 1.365(6) . ?
N23 C11 1.373(6) . ?
N24 C16 1.374(6) . ?
N24 C19 1.373(7) . ?
C1 C20 1.399(7) . ?
C1 C2 1.441(7) . ?
C2 C3 1.368(7) . ?
C2 C21 1.511(8) . ?
C21 C22 1.523(9) . ?
C3 C4 1.458(7) . ?
C3 C31 1.507(8) . ?
C31 C32 1.504(10) . ?
C4 C5 1.393(7) . ?
C5 C6 1.429(7) . ?
C5 C51 1.483(7) . ?
C51 C56 1.387(6) . ?
C51 C52 1.387(6) . ?
C52 C53 1.379(6) . ?
C53 C54 1.366(7) . ?
C54 C55 1.373(7) . ?
C55 C56 1.380(7) . ?
C6 C7 1.458(7) . ?
C7 C8 1.361(8) . ?
C7 C71 1.510(7) . ?
C71 C72 1.537(9) . ?
C8 C9 1.461(7) . ?
C8 C81 1.507(7) . ?
C81 C82 1.506(9) . ?
C9 C10 1.419(7) . ?
C10 C11 1.393(7) . ?
C10 C101 1.488(7) . ?
C101 C102 1.385(6) . ?
C101 C106 1.385(6) . ?
C102 C103 1.377(6) . ?
C103 C104 1.376(7) . ?
C104 C105 1.376(7) . ?
C105 C106 1.375(7) . ?
C11 C12 1.450(7) . ?
C12 C13 1.375(7) . ?
C12 C121 1.511(8) . ?
C121 C122 1.524(9) . ?
C13 C14 1.442(7) . ?
C13 C131 1.499(7) . ?
C131 C132 1.507(9) . ?
C14 C15 1.406(7) . ?
C15 C16 1.399(7) . ?
C15 C151 1.492(7) . ?
C151 C152 1.381(6) . ?
C151 C156 1.378(6) . ?
C152 C153 1.371(6) . ?
C153 C154 1.376(7) . ?
C154 C155 1.375(7) . ?
C155 C156 1.378(7) . ?
C16 C17 1.451(7) . ?
C17 C18 1.337(8) . ?
C18 C19 1.451(7) . ?
C19 C20 1.398(7) . ?
C20 C201 1.510(7) . ?
C201 C206 1.378(6) . ?
C201 C202 1.386(6) . ?
C202 C203 1.377(7) . ?
C203 C204 1.371(7) . ?
C204 C205 1.357(7) . ?
C205 C206 1.379(6) . ?
C1S Cl1' 1.43(2) . ?
C1S Cl2' 1.594(13) . ?
C1S Cl1" 1.72(2) . ?
C1S Cl1S 1.750(13) . ?
C1S Cl2S 2.090(13) . ?
Cl2S Cl2' 1.865(10) . ?
C2S Cl3S 1.30(3) . ?
C2S Cl4S 1.53(3) 3_775 ?
C2S Cl3S 1.72(3) 3_775 ?
C2S Cl4S 1.78(3) . ?
Cl3S C2S 1.72(3) 3_775 ?
