#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007369
loop_
_publ_author_name
'Senge, M. O.'
_publ_section_title
;
 7-Nitro-5,10,15,20-tetraphenylporphyrin Dichloromethane Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800022
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C45 H31 Cl2 N5 O2'
_chemical_formula_moiety         'C44 H29 N5 O2,C1 H2 Cl2'
_chemical_formula_structural     'C44 H29 N5 O2,C1 H2 Cl2'
_chemical_formula_sum            'C45 H31 Cl2 N5 O2'
_chemical_formula_weight         744.65
_chemical_melting_point          ?
_chemical_name_systematic
;
 7-Nitro-5,10,15,20-tetraphenylporphyrin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.97(4)
_cell_angle_beta                 69.05(4)
_cell_angle_gamma                77.88(4)
_cell_formula_units_Z            2
_cell_length_a                   10.904(6)
_cell_length_b                   13.404(6)
_cell_length_c                   13.683(6)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22
_cell_volume                     1822.5(16)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, Shelxtl-Plus (Sheldrick, 1994)'
_computing_molecular_graphics    'XP, Shelxtl-Plus (Sheldrick, 1994)'
_computing_publication_material  'SHELXL, Shelxtl-Plus (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      126(2)
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6821
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Parkin et al. (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.7996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                4988
_reflns_number_total             6447
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    qa0038.cif
_[local]_cod_data_source_block   MS133
_[local]_cod_cif_authors_sg_H-M  P-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/d' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1822.5(15)
_cod_database_code               2007369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N21 0.0246(12) 0.0304(13) 0.0267(12) -0.0041(10) -0.0101(10) 0.0032(10)
N22 0.0352(14) 0.0340(14) 0.0259(13) 0.0012(11) -0.0150(11) 0.0014(11)
N23 0.0307(13) 0.0291(13) 0.0272(12) -0.0010(10) -0.0117(10) 0.0016(10)
N24 0.0299(13) 0.0282(13) 0.0245(12) -0.0022(10) -0.0125(10) 0.0025(10)
C1 0.0223(14) 0.0272(15) 0.0278(14) -0.0055(12) -0.0098(12) 0.0029(12)
C2 0.0262(15) 0.0270(15) 0.0293(15) -0.0046(12) -0.0105(12) -0.0007(12)
C3 0.030(2) 0.028(2) 0.034(2) -0.0053(12) -0.0133(13) 0.0053(12)
C4 0.0259(15) 0.029(2) 0.0295(15) -0.0054(12) -0.0109(12) 0.0034(12)
C5 0.028(2) 0.032(2) 0.030(2) -0.0053(13) -0.0116(12) 0.0057(12)
C51 0.031(2) 0.030(2) 0.0278(15) -0.0032(12) -0.0148(12) 0.0017(12)
C52 0.030(2) 0.043(2) 0.034(2) -0.0066(14) -0.0105(13) 0.0067(14)
C53 0.028(2) 0.046(2) 0.046(2) 0.0051(14) -0.0127(14) -0.002(2)
C54 0.045(2) 0.033(2) 0.044(2) 0.0041(15) -0.024(2) 0.0040(14)
C55 0.045(2) 0.039(2) 0.043(2) -0.010(2) -0.019(2) 0.0151(15)
C56 0.033(2) 0.039(2) 0.039(2) -0.0067(14) -0.0149(14) 0.0089(14)
C6 0.030(2) 0.035(2) 0.029(2) -0.0003(13) -0.0128(13) 0.0019(13)
C7 0.041(2) 0.039(2) 0.032(2) 0.0019(14) -0.0186(14) 0.0034(14)
C8 0.045(2) 0.045(2) 0.030(2) 0.000(2) -0.0175(15) -0.0013(14)
C9 0.034(2) 0.034(2) 0.0264(15) -0.0018(13) -0.0138(13) 0.0014(12)
C10 0.032(2) 0.032(2) 0.031(2) -0.0053(13) -0.0125(13) 0.0016(13)
C101 0.029(2) 0.038(2) 0.028(2) -0.0017(13) -0.0114(13) 0.0004(13)
C102 0.050(2) 0.036(2) 0.034(2) -0.008(2) -0.0128(15) 0.0014(14)
C103 0.059(2) 0.050(2) 0.028(2) -0.013(2) -0.012(2) 0.0078(15)
C104 0.043(2) 0.056(2) 0.030(2) -0.001(2) -0.0142(15) -0.004(2)
C105 0.038(2) 0.041(2) 0.044(2) -0.0073(15) -0.0189(15) -0.0061(15)
C106 0.030(2) 0.041(2) 0.032(2) -0.0078(14) -0.0114(13) 0.0032(13)
C11 0.0273(15) 0.032(2) 0.0280(15) -0.0005(12) -0.0093(12) -0.0008(12)
C12 0.036(2) 0.036(2) 0.033(2) 0.0050(14) -0.0129(14) -0.0055(13)
C13 0.037(2) 0.032(2) 0.036(2) 0.0074(14) -0.0151(14) -0.0043(13)
C14 0.0271(15) 0.031(2) 0.032(2) -0.0014(12) -0.0116(12) 0.0022(12)
C15 0.0270(15) 0.029(2) 0.0301(15) -0.0031(12) -0.0105(12) 0.0027(12)
C151 0.033(2) 0.0261(15) 0.0286(15) -0.0011(12) -0.0150(13) -0.0003(12)
C152 0.033(2) 0.033(2) 0.038(2) -0.0059(13) -0.0156(14) 0.0051(13)
C153 0.031(2) 0.041(2) 0.052(2) -0.0005(14) -0.018(2) 0.002(2)
C154 0.046(2) 0.034(2) 0.045(2) 0.0027(15) -0.024(2) 0.0038(15)
C155 0.047(2) 0.036(2) 0.044(2) -0.005(2) -0.018(2) 0.0130(15)
C156 0.030(2) 0.036(2) 0.041(2) -0.0033(13) -0.0122(14) 0.0059(14)
C16 0.0279(15) 0.030(2) 0.0301(15) -0.0043(12) -0.0136(12) 0.0053(12)
C17 0.032(2) 0.032(2) 0.031(2) -0.0012(13) -0.0153(13) 0.0045(13)
C18 0.035(2) 0.034(2) 0.0263(15) -0.0036(13) -0.0154(13) 0.0039(12)
C19 0.0280(15) 0.028(2) 0.0298(15) -0.0059(12) -0.0129(12) 0.0030(12)
C20 0.0261(14) 0.028(2) 0.0279(14) -0.0085(12) -0.0115(12) 0.0028(12)
C201 0.0293(15) 0.0229(14) 0.0253(14) -0.0044(12) -0.0120(12) 0.0057(11)
C202 0.031(2) 0.028(2) 0.032(2) -0.0069(12) -0.0148(13) 0.0055(12)
C203 0.043(2) 0.037(2) 0.031(2) -0.0123(14) -0.0202(14) 0.0050(13)
C204 0.043(2) 0.036(2) 0.027(2) -0.0098(14) -0.0091(14) -0.0008(13)
C205 0.028(2) 0.033(2) 0.035(2) -0.0045(13) -0.0068(13) 0.0022(13)
C206 0.0282(15) 0.0259(15) 0.032(2) -0.0055(12) -0.0146(12) 0.0059(12)
N1 0.0390(15) 0.0289(14) 0.0380(14) -0.0050(12) -0.0223(12) 0.0071(11)
O1 0.0496(14) 0.0383(13) 0.0526(14) -0.0119(11) -0.0329(12) 0.0051(10)
O2 0.0422(13) 0.0352(13) 0.0467(13) 0.0077(10) -0.0204(11) -0.0059(10)
C1S 0.067(3) 0.055(2) 0.053(2) -0.025(2) 0.004(2) -0.009(2)
Cl1S 0.0702(7) 0.0852(8) 0.0459(5) -0.0450(6) -0.0119(5) -0.0019(5)
Cl2S 0.0466(5) 0.0408(5) 0.0662(6) -0.0150(4) -0.0104(4) 0.0024(4)
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N21 -0.3788(2) 0.6208(2) 0.8117(2) 0.0273(5) Uani d . 1 N
N22 -0.4756(2) 0.7199(2) 1.0248(2) 0.0320(6) Uani d . 1 N
H22 -0.4956(2) 0.7326(2) 0.9683(2) 0.038 Uiso calc R 1 H
N23 -0.6259(2) 0.8905(2) 0.9534(2) 0.0295(5) Uani d . 1 N
N24 -0.5330(2) 0.7926(2) 0.7418(2) 0.0275(5) Uani d . 1 N
H24 -0.5232(2) 0.7754(2) 0.8014(2) 0.033 Uiso calc R 1 H
C1 -0.3529(3) 0.5820(2) 0.7130(2) 0.0256(6) Uani d . 1 C
C2 -0.2817(3) 0.4754(2) 0.7026(2) 0.0276(6) Uani d . 1 C
C3 -0.2625(3) 0.4522(2) 0.7930(2) 0.0304(6) Uani d . 1 C
H3 -0.2182(3) 0.3886(2) 0.8087(2) 0.037 Uiso calc R 1 H
C4 -0.3230(3) 0.5440(2) 0.8609(2) 0.0280(6) Uani d . 1 C
C5 -0.3196(3) 0.5515(2) 0.9623(2) 0.0300(6) Uani d . 1 C
C51 -0.2332(3) 0.4645(2) 0.9944(2) 0.0286(6) Uani d . 1 C
C52 -0.0952(3) 0.4392(2) 0.9391(2) 0.0360(7) Uani d . 1 C
H52 -0.0562(3) 0.4766(2) 0.8808(2) 0.043 Uiso calc R 1 H
C53 -0.0135(3) 0.3594(3) 0.9687(3) 0.0420(8) Uani d . 1 C
H53 0.0807(3) 0.3425(3) 0.9302(3) 0.050 Uiso calc R 1 H
C54 -0.0690(3) 0.3046(2) 1.0537(3) 0.0405(8) Uani d . 1 C
H54 -0.0131(3) 0.2507(2) 1.0742(3) 0.049 Uiso calc R 1 H
C55 -0.2059(3) 0.3287(3) 1.1086(3) 0.0413(8) Uani d . 1 C
H55 -0.2443(3) 0.2908(3) 1.1666(3) 0.050 Uiso calc R 1 H
C56 -0.2882(3) 0.4081(2) 1.0796(2) 0.0366(7) Uani d . 1 C
H56 -0.3824(3) 0.4240(2) 1.1180(2) 0.044 Uiso calc R 1 H
C6 -0.3877(3) 0.6338(2) 1.0357(2) 0.0318(7) Uani d . 1 C
C7 -0.3825(3) 0.6460(2) 1.1375(2) 0.0370(7) Uani d . 1 C
H7 -0.3282(3) 0.5997(2) 1.1668(2) 0.044 Uiso calc R 1 H
C8 -0.4678(3) 0.7346(3) 1.1855(2) 0.0401(8) Uani d . 1 C
H8 -0.4849(3) 0.7603(3) 1.2545(2) 0.048 Uiso calc R 1 H
C9 -0.5276(3) 0.7829(2) 1.1147(2) 0.0319(7) Uani d . 1 C
C10 -0.6184(3) 0.8785(2) 1.1317(2) 0.0316(7) Uani d . 1 C
C101 -0.6745(3) 0.9271(2) 1.2407(2) 0.0321(7) Uani d . 1 C
C102 -0.7514(3) 0.8766(3) 1.3225(2) 0.0406(8) Uani d . 1 C
H102 -0.7646(3) 0.8113(3) 1.3083(2) 0.049 Uiso calc R 1 H
C103 -0.8084(4) 0.9205(3) 1.4236(3) 0.0469(9) Uani d . 1 C
H103 -0.8612(4) 0.8856(3) 1.4783(3) 0.056 Uiso calc R 1 H
C104 -0.7889(3) 1.0151(3) 1.4456(3) 0.0441(8) Uani d . 1 C
H104 -0.8277(3) 1.0450(3) 1.5152(3) 0.053 Uiso calc R 1 H
C105 -0.7123(3) 1.0659(3) 1.3654(3) 0.0399(8) Uani d . 1 C
H105 -0.6989(3) 1.1310(3) 1.3801(3) 0.048 Uiso calc R 1 H
C106 -0.6554(3) 1.0223(2) 1.2638(2) 0.0344(7) Uani d . 1 C
H106 -0.6028(3) 1.0576(2) 1.2094(2) 0.041 Uiso calc R 1 H
C11 -0.6608(3) 0.9282(2) 1.0547(2) 0.0302(6) Uani d . 1 C
C12 -0.7510(3) 1.0286(2) 1.0732(2) 0.0367(7) Uani d . 1 C
H12 -0.7896(3) 1.0700(2) 1.1369(2) 0.044 Uiso calc R 1 H
C13 -0.7692(3) 1.0514(2) 0.9825(2) 0.0367(7) Uani d . 1 C
H13 -0.8219(3) 1.1125(2) 0.9694(2) 0.044 Uiso calc R 1 H
C14 -0.6926(3) 0.9646(2) 0.9085(2) 0.0303(6) Uani d . 1 C
C15 -0.6893(3) 0.9604(2) 0.8050(2) 0.0292(6) Uani d . 1 C
C151 -0.7725(3) 1.0489(2) 0.7728(2) 0.0289(6) Uani d . 1 C
C152 -0.9126(3) 1.0675(2) 0.8167(2) 0.0340(7) Uani d . 1 C
H152 -0.9548(3) 1.0235(2) 0.8667(2) 0.041 Uiso calc R 1 H
C153 -0.9909(3) 1.1501(3) 0.7877(3) 0.0416(8) Uani d . 1 C
H153 -1.0863(3) 1.1623(3) 0.8181(3) 0.050 Uiso calc R 1 H
C154 -0.9302(3) 1.2142(3) 0.7150(3) 0.0414(8) Uani d . 1 C
H154 -0.9837(3) 1.2701(3) 0.6948(3) 0.050 Uiso calc R 1 H
C155 -0.7917(3) 1.1971(3) 0.6716(3) 0.0423(8) Uani d . 1 C
H155 -0.7501(3) 1.2418(3) 0.6222(3) 0.051 Uiso calc R 1 H
C156 -0.7129(3) 1.1150(2) 0.6997(2) 0.0366(7) Uani d . 1 C
H156 -0.6176(3) 1.1035(2) 0.6690(2) 0.044 Uiso calc R 1 H
C16 -0.6131(3) 0.8816(2) 0.7288(2) 0.0290(6) Uani d . 1 C
C17 -0.6017(3) 0.8780(2) 0.6216(2) 0.0316(7) Uani d . 1 C
H17 -0.6479(3) 0.9285(2) 0.5899(2) 0.038 Uiso calc R 1 H
C18 -0.5137(3) 0.7905(2) 0.5726(2) 0.0310(7) Uani d . 1 C
H18 -0.4858(3) 0.7703(2) 0.5004(2) 0.037 Uiso calc R 1 H
C19 -0.4699(3) 0.7337(2) 0.6484(2) 0.0279(6) Uani d . 1 C
C20 -0.3839(3) 0.6372(2) 0.6324(2) 0.0266(6) Uani d . 1 C
C201 -0.3151(3) 0.5930(2) 0.5222(2) 0.0255(6) Uani d . 1 C
C202 -0.3890(3) 0.5730(2) 0.4621(2) 0.0294(6) Uani d . 1 C
H202 -0.4845(3) 0.5903(2) 0.4907(2) 0.035 Uiso calc R 1 H
C203 -0.3237(3) 0.5285(2) 0.3617(2) 0.0347(7) Uani d . 1 C
H203 -0.3743(3) 0.5139(2) 0.3220(2) 0.042 Uiso calc R 1 H
C204 -0.1835(3) 0.5047(2) 0.3184(2) 0.0364(7) Uani d . 1 C
H204 -0.1386(3) 0.4729(2) 0.2498(2) 0.044 Uiso calc R 1 H
C205 -0.1100(3) 0.5276(2) 0.3757(2) 0.0334(7) Uani d . 1 C
H205 -0.0146(3) 0.5137(2) 0.3452(2) 0.040 Uiso calc R 1 H
C206 -0.1748(3) 0.5707(2) 0.4772(2) 0.0279(6) Uani d . 1 C
H206 -0.1235(3) 0.5852(2) 0.5164(2) 0.033 Uiso calc R 1 H
N1 -0.2484(3) 0.3972(2) 0.6198(2) 0.0334(6) Uani d . 1 N
O1 -0.3360(2) 0.3861(2) 0.5871(2) 0.0425(6) Uani d . 1 O
O2 -0.1330(2) 0.3427(2) 0.5888(2) 0.0426(6) Uani d . 1 O
C1S -0.0197(4) 0.2456(3) 0.3472(3) 0.0638(12) Uani d . 1 C
H1S1 -0.0005(4) 0.2236(3) 0.4107(3) 0.077 Uiso calc R 1 H
H1S2 -0.0986(4) 0.3037(3) 0.3689(3) 0.077 Uiso calc R 1 H
Cl1S -0.05989(11) 0.14540(9) 0.29498(7) 0.0651(3) Uani d . 1 Cl
Cl2S 0.11905(9) 0.28716(7) 0.25975(8) 0.0531(3) Uani d . 1 Cl
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'
O O 0.0106 0.0060 '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_publ_flag
C1 N21 C4 106.6(2) y
C9 N22 C6 110.3(2) y
C14 N23 C11 105.0(2) y
C16 N24 C19 110.6(2) y
N21 C1 C20 125.9(3) y
N21 C1 C2 108.5(2) y
C20 C1 C2 125.6(3) y
C3 C2 N1 121.2(3) y
C3 C2 C1 108.4(3) y
N1 C2 C1 130.0(2) y
C2 C3 C4 105.7(3) y
N21 C4 C5 126.3(3) y
N21 C4 C3 110.8(2) y
C5 C4 C3 122.9(3) y
C6 C5 C4 125.8(3) y
C6 C5 C51 116.5(3) ?
C4 C5 C51 117.7(3) ?
C52 C51 C56 118.7(3) ?
C52 C51 C5 119.9(3) ?
C56 C51 C5 121.4(3) ?
C51 C52 C53 120.5(3) ?
C54 C53 C52 120.2(3) ?
C55 C54 C53 119.6(3) ?
C54 C55 C56 120.5(3) ?
C55 C56 C51 120.4(3) ?
N22 C6 C5 126.6(3) y
N22 C6 C7 106.0(3) y
C5 C6 C7 127.4(3) y
C8 C7 C6 108.7(3) y
C7 C8 C9 108.3(3) y
N22 C9 C10 126.5(3) y
N22 C9 C8 106.6(3) y
C10 C9 C8 126.9(3) y
C11 C10 C9 124.4(3) y
C11 C10 C101 118.9(3) ?
C9 C10 C101 116.7(3) ?
C106 C101 C102 118.4(3) ?
C106 C101 C10 122.5(3) ?
C102 C101 C10 119.1(3) ?
C103 C102 C101 120.8(3) ?
C102 C103 C104 120.2(3) ?
C103 C104 C105 119.7(3) ?
C104 C105 C106 120.2(3) ?
C105 C106 C101 120.6(3) ?
N23 C11 C10 126.0(3) y
N23 C11 C12 110.6(3) y
C10 C11 C12 123.4(3) y
C13 C12 C11 106.7(3) y
C12 C13 C14 106.6(3) y
N23 C14 C15 126.1(3) y
N23 C14 C13 111.0(3) y
C15 C14 C13 122.8(3) y
C16 C15 C14 125.7(3) y
C16 C15 C151 116.9(2) ?
C14 C15 C151 117.4(2) ?
C152 C151 C156 118.6(3) ?
C152 C151 C15 120.0(3) ?
C156 C151 C15 121.4(3) ?
C153 C152 C151 120.5(3) ?
C154 C153 C152 120.1(3) ?
C155 C154 C153 119.9(3) ?
C154 C155 C156 120.4(3) ?
C155 C156 C151 120.5(3) ?
N24 C16 C15 126.7(3) y
N24 C16 C17 106.5(2) y
C15 C16 C17 126.9(3) y
C18 C17 C16 108.5(3) y
C17 C18 C19 108.4(3) y
N24 C19 C20 126.6(3) y
N24 C19 C18 106.0(2) y
C20 C19 C18 127.3(3) y
C19 C20 C1 124.3(3) y
C19 C20 C201 117.2(2) ?
C1 C20 C201 118.5(2) ?
C206 C201 C202 118.9(3) ?
C206 C201 C20 120.0(2) ?
C202 C201 C20 121.2(2) ?
C203 C202 C201 120.4(3) ?
C202 C203 C204 120.2(3) ?
C205 C204 C203 119.8(3) ?
C204 C205 C206 120.4(3) ?
C205 C206 C201 120.3(3) ?
O1 N1 O2 123.7(3) y
O1 N1 C2 118.8(2) y
O2 N1 C2 117.4(2) y
Cl1S C1S Cl2S 113.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N21 C1 1.366(4) y
N21 C4 1.375(4) y
N22 C9 1.373(4) y
N22 C6 1.381(4) y
N23 C14 1.373(4) y
N23 C11 1.375(4) y
N24 C16 1.372(4) y
N24 C19 1.382(4) y
C1 C20 1.417(4) y
C1 C2 1.459(4) y
C2 C3 1.348(4) y
C2 N1 1.450(4) y
C3 C4 1.439(4) y
C4 C5 1.408(4) y
C5 C6 1.393(4) y
C5 C51 1.503(4) ?
C51 C52 1.390(4) ?
C51 C56 1.396(4) ?
C52 C53 1.394(4) ?
C53 C54 1.382(5) ?
C54 C55 1.379(5) ?
C55 C56 1.390(4) ?
C6 C7 1.428(4) y
C7 C8 1.355(5) y
C8 C9 1.426(4) y
C9 C10 1.411(4) y
C10 C11 1.400(4) y
C10 C101 1.495(4) ?
C101 C106 1.395(4) ?
C101 C102 1.398(4) ?
C102 C103 1.381(5) ?
C103 C104 1.385(5) ?
C104 C105 1.387(5) ?
C105 C106 1.385(4) ?
C11 C12 1.457(4) y
C12 C13 1.345(4) y
C13 C14 1.451(4) y
C14 C15 1.405(4) y
C15 C16 1.394(4) y
C15 C151 1.498(4) ?
C151 C152 1.394(4) ?
C151 C156 1.397(4) ?
C152 C153 1.394(4) ?
C153 C154 1.381(5) ?
C154 C155 1.380(5) ?
C155 C156 1.386(4) ?
C16 C17 1.428(4) y
C17 C18 1.357(4) y
C18 C19 1.433(4) y
C19 C20 1.399(4) y
C20 C201 1.492(4) ?
C201 C206 1.397(4) ?
C201 C202 1.404(4) ?
C202 C203 1.379(4) ?
C203 C204 1.394(5) ?
C204 C205 1.382(4) ?
C205 C206 1.385(4) ?
N1 O1 1.226(3) y
N1 O2 1.241(3) y
C1S Cl1S 1.735(4) ?
C1S Cl2S 1.751(4) ?