#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:09:05 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060763.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_7060763
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Romanenko, Nikita R.'
'Mikhailenko, Maxim V.'
'Kuzmin, Alexey V.'
'Khasanov, Salavat S.'
'Konarev, Dmitri V.'
_publ_section_title
;
 Structure and properties of radical anion and dianion salts of organic
 dye trans-perinone and its mixed salt with gallium(iii) phthalocyanine
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13599
_journal_page_last               13607
_journal_paper_doi               10.1039/D1NJ01636A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'2(C36 H30 N P2), C26 H12 N4 O2, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C55 H40 Cl2 N3 O P2'
_chemical_formula_weight         891.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-15
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                117.003(3)
_cell_angle_beta                 96.466(2)
_cell_angle_gamma                101.062(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6004(4)
_cell_length_b                   14.3107(5)
_cell_length_c                   15.3727(5)
_cell_measurement_reflns_used    17218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0940
_cell_measurement_theta_min      2.5200
_cell_volume                     2172.57(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.104
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0485P)²+1.7672P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8275
_reflns_number_total             9497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01636a2.cif
_cod_data_source_block           Pigment-2PPN-2DCB
_cod_depositor_comments
'Adding full bibliography for 7060762--7060764.cif.'
_cod_original_cell_volume        2172.56(14)
_cod_database_code               7060763
_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.
;
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O11 O 0.38599(12) 0.19642(10) 0.23014(9) 0.0265(3) Uani 1 1 d . . . . .
N11 N 0.26026(13) 0.28834(11) 0.31896(11) 0.0220(3) Uani 1 1 d . . . . .
N12 N 0.11667(14) 0.36007(12) 0.39493(12) 0.0256(3) Uani 1 1 d . . . . .
C101 C 0.44948(15) 0.45653(13) 0.46290(12) 0.0182(3) Uani 1 1 d . . . . .
C102 C 0.33144(15) 0.46092(13) 0.47471(12) 0.0202(3) Uani 1 1 d . . . . .
C103 C 0.47201(16) 0.36819(13) 0.37904(12) 0.0196(3) Uani 1 1 d . . . . .
C104 C 0.23470(16) 0.37381(14) 0.39965(13) 0.0222(3) Uani 1 1 d . . . . .
C105 C 0.37585(16) 0.27881(14) 0.30454(13) 0.0219(3) Uani 1 1 d . . . . .
C106 C 0.06213(17) 0.26227(15) 0.30871(14) 0.0257(4) Uani 1 1 d . . . . .
C107 C 0.14783(16) 0.21516(14) 0.25949(13) 0.0227(4) Uani 1 1 d . . . . .
C108 C -0.06006(18) 0.20814(16) 0.27064(15) 0.0314(4) Uani 1 1 d . . . . .
H108 H -0.1192 0.2386 0.3031 0.038 Uiso 1 1 calc R U . . .
C109 C -0.09243(18) 0.10839(16) 0.18391(15) 0.0311(4) Uani 1 1 d . . . . .
H109 H -0.1755 0.0701 0.1568 0.037 Uiso 1 1 calc R U . . .
C110 C -0.00770(18) 0.06182(15) 0.13470(14) 0.0287(4) Uani 1 1 d . . . . .
H110 H -0.0342 -0.0065 0.0748 0.034 Uiso 1 1 calc R U . . .
C111 C 0.11546(17) 0.11408(15) 0.17214(14) 0.0264(4) Uani 1 1 d . . . . .
H111 H 0.1742 0.0826 0.1400 0.032 Uiso 1 1 calc R U . . .
C112 C 0.40604(17) 0.63030(14) 0.63033(13) 0.0232(4) Uani 1 1 d . . . . .
H112 H 0.3916 0.6880 0.6871 0.028 Uiso 1 1 calc R U . . .
C113 C 0.31140(16) 0.54896(14) 0.56052(13) 0.0227(4) Uani 1 1 d . . . . .
H113 H 0.2315 0.5501 0.5683 0.027 Uiso 1 1 calc R U . . .
P21 P 0.72537(4) 0.82605(3) 0.25352(3) 0.01538(10) Uani 1 1 d . . . . .
P22 P 0.98040(4) 0.80667(3) 0.26440(3) 0.01556(10) Uani 1 1 d . . . . .
N21 N 0.85964(12) 0.83254(11) 0.29323(10) 0.0197(3) Uani 1 1 d . . . . .
C201 C 0.62290(14) 0.74949(13) 0.29306(12) 0.0173(3) Uani 1 1 d . . . . .
C202 C 0.64670(15) 0.65896(13) 0.29609(12) 0.0205(3) Uani 1 1 d . . . . .
H202 H 0.7172 0.6384 0.2780 0.025 Uiso 1 1 calc R U . . .
C203 C 0.56777(16) 0.59875(14) 0.32546(13) 0.0242(4) Uani 1 1 d . . . . .
H203 H 0.5844 0.5373 0.3276 0.029 Uiso 1 1 calc R U . . .
C204 C 0.46462(16) 0.62853(15) 0.35162(14) 0.0265(4) Uani 1 1 d . . . . .
H204 H 0.4107 0.5875 0.3719 0.032 Uiso 1 1 calc R U . . .
C205 C 0.44008(17) 0.71815(16) 0.34816(15) 0.0278(4) Uani 1 1 d . . . . .
H205 H 0.3690 0.7380 0.3657 0.033 Uiso 1 1 calc R U . . .
C206 C 0.51891(16) 0.77881(15) 0.31925(14) 0.0237(4) Uani 1 1 d . . . . .
H206 H 0.5020 0.8403 0.3173 0.028 Uiso 1 1 calc R U . . .
C207 C 0.70435(14) 0.96052(13) 0.30954(12) 0.0170(3) Uani 1 1 d . . . . .
C208 C 0.62613(15) 0.99151(14) 0.25838(13) 0.0206(3) Uani 1 1 d . . . . .
H208 H 0.5862 0.9426 0.1902 0.025 Uiso 1 1 calc R U . . .
C209 C 0.60662(16) 1.09436(14) 0.30735(14) 0.0236(4) Uani 1 1 d . . . . .
H209 H 0.5532 1.1155 0.2728 0.028 Uiso 1 1 calc R U . . .
C210 C 0.66548(16) 1.16548(14) 0.40654(14) 0.0242(4) Uani 1 1 d . . . . .
H210 H 0.6525 1.2357 0.4399 0.029 Uiso 1 1 calc R U . . .
C211 C 0.74326(16) 1.13501(14) 0.45756(13) 0.0234(4) Uani 1 1 d . . . . .
H211 H 0.7834 1.1844 0.5256 0.028 Uiso 1 1 calc R U . . .
C212 C 0.76268(15) 1.03279(14) 0.40972(13) 0.0205(3) Uani 1 1 d . . . . .
H212 H 0.8156 1.0119 0.4450 0.025 Uiso 1 1 calc R U . . .
C213 C 0.67591(15) 0.76565(13) 0.11996(12) 0.0186(3) Uani 1 1 d . . . . .
C214 C 0.58412(16) 0.66892(14) 0.06399(13) 0.0247(4) Uani 1 1 d . . . . .
H214 H 0.5464 0.6324 0.0961 0.030 Uiso 1 1 calc R U . . .
C215 C 0.54800(18) 0.62602(16) -0.03911(14) 0.0316(4) Uani 1 1 d . . . . .
H215 H 0.4861 0.5595 -0.0776 0.038 Uiso 1 1 calc R U . . .
C216 C 0.60150(18) 0.67947(16) -0.08612(14) 0.0319(4) Uani 1 1 d . . . . .
H216 H 0.5752 0.6503 -0.1564 0.038 Uiso 1 1 calc R U . . .
C217 C 0.69335(18) 0.77545(16) -0.03078(14) 0.0296(4) Uani 1 1 d . . . . .
H217 H 0.7304 0.8118 -0.0632 0.036 Uiso 1 1 calc R U . . .
C218 C 0.73107(16) 0.81835(14) 0.07165(13) 0.0236(4) Uani 1 1 d . . . . .
H218 H 0.7946 0.8838 0.1094 0.028 Uiso 1 1 calc R U . . .
C219 C 1.01463(15) 0.71182(13) 0.30260(12) 0.0181(3) Uani 1 1 d . . . . .
C220 C 1.22314(15) 0.92367(14) 0.33927(13) 0.0222(3) Uani 1 1 d . . . . .
H220 H 1.2394 0.8546 0.3127 0.027 Uiso 1 1 calc R U . . .
C221 C 1.09389(16) 0.65028(14) 0.26216(13) 0.0219(3) Uani 1 1 d . . . . .
H221 H 1.1281 0.6549 0.2104 0.026 Uiso 1 1 calc R U . . .
C222 C 1.12244(17) 0.58216(14) 0.29807(14) 0.0261(4) Uani 1 1 d . . . . .
H222 H 1.1774 0.5411 0.2715 0.031 Uiso 1 1 calc R U . . .
C223 C 1.07124(17) 0.57374(14) 0.37232(14) 0.0278(4) Uani 1 1 d . . . . .
H223 H 1.0903 0.5262 0.3957 0.033 Uiso 1 1 calc R U . . .
C224 C 0.99236(17) 0.63437(15) 0.41248(14) 0.0272(4) Uani 1 1 d . . . . .
H224 H 0.9573 0.6285 0.4634 0.033 Uiso 1 1 calc R U . . .
C225 C 0.96456(15) 0.70377(14) 0.37832(13) 0.0220(3) Uani 1 1 d . . . . .
H225 H 0.9112 0.7460 0.4065 0.026 Uiso 1 1 calc R U . . .
C226 C 0.97937(15) 0.75097(13) 0.13345(12) 0.0192(3) Uani 1 1 d . . . . .
C227 C 1.03704(15) 0.81685(14) 0.09792(13) 0.0205(3) Uani 1 1 d . . . . .
H227 H 1.0834 0.8896 0.1438 0.025 Uiso 1 1 calc R U . . .
C228 C 1.02687(16) 0.77634(15) -0.00445(13) 0.0250(4) Uani 1 1 d . . . . .
H228 H 1.0661 0.8214 -0.0285 0.030 Uiso 1 1 calc R U . . .
C229 C 0.96027(19) 0.67128(16) -0.07078(14) 0.0320(4) Uani 1 1 d . . . . .
H229 H 0.9534 0.6438 -0.1408 0.038 Uiso 1 1 calc R U . . .
C230 C 0.9027(2) 0.60477(16) -0.03582(14) 0.0358(5) Uani 1 1 d . . . . .
H230 H 0.8568 0.5320 -0.0821 0.043 Uiso 1 1 calc R U . . .
C231 C 0.91190(18) 0.64409(15) 0.06600(13) 0.0277(4) Uani 1 1 d . . . . .
H231 H 0.8726 0.5986 0.0897 0.033 Uiso 1 1 calc R U . . .
C232 C 1.10364(15) 0.92954(13) 0.33055(12) 0.0176(3) Uani 1 1 d . . . . .
C233 C 1.08047(16) 1.03120(14) 0.36966(12) 0.0204(3) Uani 1 1 d . . . . .
H233 H 0.9997 1.0360 0.3640 0.024 Uiso 1 1 calc R U . . .
C234 C 1.17602(17) 1.12556(14) 0.41697(12) 0.0232(4) Uani 1 1 d . . . . .
H234 H 1.1603 1.1949 0.4437 0.028 Uiso 1 1 calc R U . . .
C235 C 1.29410(17) 1.11916(15) 0.42537(13) 0.0257(4) Uani 1 1 d . . . . .
H235 H 1.3590 1.1840 0.4578 0.031 Uiso 1 1 calc R U . . .
C236 C 1.31765(16) 1.01809(15) 0.38647(14) 0.0270(4) Uani 1 1 d . . . . .
H236 H 1.3986 1.0137 0.3922 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76087(6) 0.41331(5) 0.16886(4) 0.05171(17) Uani 1 1 d . . . . .
Cl2 Cl 0.73157(6) 0.35020(6) -0.06015(5) 0.05545(17) Uani 1 1 d . . . . .
C1S C 0.70784(17) 0.27875(16) 0.07454(15) 0.0312(4) Uani 1 1 d . . . . .
C2S C 0.69764(17) 0.25091(17) -0.02504(15) 0.0319(4) Uani 1 1 d . . . . .
C3S C 0.66288(18) 0.14186(19) -0.09795(16) 0.0403(5) Uani 1 1 d . . . . .
H3S H 0.6569 0.1222 -0.1665 0.048 Uiso 1 1 calc R U . . .
C4S C 0.63696(18) 0.06167(18) -0.07071(19) 0.0444(6) Uani 1 1 d . . . . .
H4S H 0.6146 -0.0131 -0.1204 0.053 Uiso 1 1 calc R U . . .
C5S C 0.6437(2) 0.09042(19) 0.0279(2) 0.0446(5) Uani 1 1 d . . . . .
H5S H 0.6233 0.0353 0.0462 0.053 Uiso 1 1 calc R U . . .
C6S C 0.67968(19) 0.19855(19) 0.10117(17) 0.0383(5) Uani 1 1 d . . . . .
H6S H 0.6851 0.2177 0.1696 0.046 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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
C104 N11 C107 105.69(14) . . ?
C104 N11 C105 125.92(15) . . ?
C107 N11 C105 128.36(15) . . ?
C104 N12 C106 104.87(15) . . ?
C102 C101 C103 121.97(15) . . ?
C102 C101 C101 119.17(18) . 2_666 ?
C103 C101 C101 118.86(19) . 2_666 ?
C101 C102 C104 117.24(15) . . ?
C101 C102 C113 120.87(16) . . ?
C104 C102 C113 121.87(16) . . ?
C105 C103 C101 121.36(16) . . ?
C105 C103 C112 119.21(15) . 2_666 ?
C101 C103 C112 119.43(15) . 2_666 ?
N12 C104 N11 112.81(16) . . ?
N12 C104 C102 128.00(16) . . ?
N11 C104 C102 119.19(15) . . ?
O11 C105 N11 119.39(16) . . ?
O11 C105 C103 126.35(17) . . ?
N11 C105 C103 114.26(15) . . ?
N12 C106 C108 128.39(18) . . ?
N12 C106 C107 111.48(16) . . ?
C108 C106 C107 120.09(17) . . ?
C111 C107 N11 132.31(17) . . ?
C111 C107 C106 122.50(17) . . ?
N11 C107 C106 105.15(15) . . ?
C109 C108 C106 117.55(18) . . ?
C108 C109 C110 122.46(18) . . ?
C109 C110 C111 120.99(18) . . ?
C110 C111 C107 116.40(18) . . ?
C113 C112 C103 121.62(16) . 2_666 ?
C112 C113 C102 120.01(16) . . ?
N21 P21 C213 115.82(7) . . ?
N21 P21 C207 109.60(8) . . ?
C213 P21 C207 107.85(8) . . ?
N21 P21 C201 110.18(8) . . ?
C213 P21 C201 107.15(8) . . ?
C207 P21 C201 105.73(7) . . ?
N21 P22 C226 115.14(8) . . ?
N21 P22 C219 109.48(8) . . ?
C226 P22 C219 107.80(8) . . ?
N21 P22 C232 109.85(8) . . ?
C226 P22 C232 106.92(8) . . ?
C219 P22 C232 107.35(8) . . ?
P21 N21 P22 146.18(10) . . ?
C206 C201 C202 119.52(15) . . ?
C206 C201 P21 120.67(12) . . ?
C202 C201 P21 119.80(12) . . ?
C203 C202 C201 120.29(16) . . ?
C204 C203 C202 119.88(16) . . ?
C203 C204 C205 120.10(16) . . ?
C206 C205 C204 120.24(17) . . ?
C205 C206 C201 119.98(16) . . ?
C208 C207 C212 119.76(15) . . ?
C208 C207 P21 122.12(13) . . ?
C212 C207 P21 117.98(12) . . ?
C209 C208 C207 119.97(16) . . ?
C210 C209 C208 119.71(16) . . ?
C209 C210 C211 120.48(16) . . ?
C212 C211 C210 120.23(16) . . ?
C211 C212 C207 119.85(15) . . ?
C214 C213 C218 119.57(15) . . ?
C214 C213 P21 121.75(13) . . ?
C218 C213 P21 118.68(13) . . ?
C215 C214 C213 119.62(16) . . ?
C216 C215 C214 120.50(17) . . ?
C215 C216 C217 120.06(17) . . ?
C218 C217 C216 120.02(17) . . ?
C217 C218 C213 120.21(16) . . ?
C221 C219 C225 119.54(15) . . ?
C221 C219 P22 121.78(13) . . ?
C225 C219 P22 118.60(13) . . ?
C236 C220 C232 120.29(16) . . ?
C222 C221 C219 119.58(16) . . ?
C223 C222 C221 120.45(17) . . ?
C224 C223 C222 120.18(16) . . ?
C223 C224 C225 119.90(17) . . ?
C224 C225 C219 120.33(16) . . ?
C227 C226 C231 119.84(15) . . ?
C227 C226 P22 120.23(13) . . ?
C231 C226 P22 119.71(13) . . ?
C228 C227 C226 120.10(16) . . ?
C229 C228 C227 120.05(17) . . ?
C228 C229 C230 120.20(17) . . ?
C231 C230 C229 120.39(18) . . ?
C230 C231 C226 119.43(17) . . ?
C233 C232 C220 119.51(15) . . ?
C233 C232 P22 120.06(13) . . ?
C220 C232 P22 120.38(12) . . ?
C234 C233 C232 119.77(16) . . ?
C235 C234 C233 120.43(16) . . ?
C234 C235 C236 120.03(16) . . ?
C220 C236 C235 119.99(17) . . ?
C2S C1S C6S 120.15(19) . . ?
C2S C1S Cl1 121.35(17) . . ?
C6S C1S Cl1 118.46(16) . . ?
C1S C2S C3S 119.7(2) . . ?
C1S C2S Cl2 120.91(16) . . ?
C3S C2S Cl2 119.39(17) . . ?
C4S C3S C2S 119.9(2) . . ?
C5S C4S C3S 119.8(2) . . ?
C4S C5S C6S 120.8(2) . . ?
C5S C6S C1S 119.6(2) . . ?
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
O11 C105 1.253(2) . ?
N11 C104 1.402(2) . ?
N11 C107 1.404(2) . ?
N11 C105 1.406(2) . ?
N12 C104 1.334(2) . ?
N12 C106 1.379(2) . ?
C101 C102 1.411(2) . ?
C101 C103 1.432(2) . ?
C101 C101 1.440(3) 2_666 ?
C102 C104 1.418(2) . ?
C102 C113 1.433(2) . ?
C103 C105 1.424(2) . ?
C103 C112 1.435(2) 2_666 ?
C106 C108 1.390(3) . ?
C106 C107 1.407(3) . ?
C107 C111 1.397(3) . ?
C108 C109 1.382(3) . ?
C109 C110 1.394(3) . ?
C110 C111 1.395(3) . ?
C112 C113 1.350(3) . ?
C112 C103 1.435(2) 2_666 ?
P21 N21 1.5767(14) . ?
P21 C213 1.7957(17) . ?
P21 C207 1.7963(16) . ?
P21 C201 1.8029(16) . ?
P22 N21 1.5767(14) . ?
P22 C226 1.7949(16) . ?
P22 C219 1.7954(16) . ?
P22 C232 1.8039(17) . ?
C201 C206 1.394(2) . ?
C201 C202 1.395(2) . ?
C202 C203 1.389(2) . ?
C203 C204 1.387(3) . ?
C204 C205 1.388(3) . ?
C205 C206 1.387(2) . ?
C207 C208 1.396(2) . ?
C207 C212 1.396(2) . ?
C208 C209 1.394(2) . ?
C209 C210 1.384(3) . ?
C210 C211 1.386(2) . ?
C211 C212 1.385(2) . ?
C213 C214 1.392(2) . ?
C213 C218 1.400(2) . ?
C214 C215 1.390(3) . ?
C215 C216 1.383(3) . ?
C216 C217 1.385(3) . ?
C217 C218 1.383(3) . ?
C219 C221 1.396(2) . ?
C219 C225 1.398(2) . ?
C220 C236 1.384(2) . ?
C220 C232 1.400(2) . ?
C221 C222 1.392(2) . ?
C222 C223 1.386(3) . ?
C223 C224 1.384(3) . ?
C224 C225 1.387(2) . ?
C226 C227 1.394(2) . ?
C226 C231 1.395(2) . ?
C227 C228 1.389(2) . ?
C228 C229 1.372(3) . ?
C229 C230 1.394(3) . ?
C230 C231 1.385(3) . ?
C232 C233 1.394(2) . ?
C233 C234 1.390(2) . ?
C234 C235 1.386(3) . ?
C235 C236 1.388(3) . ?
Cl1 C1S 1.731(2) . ?
Cl2 C2S 1.730(2) . ?
C1S C2S 1.380(3) . ?
C1S C6S 1.380(3) . ?
C2S C3S 1.387(3) . ?
C3S C4S 1.384(4) . ?
C4S C5S 1.367(4) . ?
C5S C6S 1.379(3) . ?
