#------------------------------------------------------------------------------
#$Date: 2019-05-14 03:34:26 +0300 (Tue, 14 May 2019) $
#$Revision: 215118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/34/7123429.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_7123429
loop_
_publ_author_name
'Ambhore, Madan'
'Basavarajappa, Ashokkumar'
'Anand, Venkataramanarao Govindan'
_publ_section_title
;
 Wide-Range Redox States of Core-Modified Expanded Porphyrinoids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02326G
_journal_year                    2019
_chemical_formula_moiety         'C112 H108 N4 S4, 4(C H Cl3)'
_chemical_formula_sum            'C116 H112 Cl12 N4 S4'
_chemical_formula_weight         2115.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.404(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.330(12)
_cell_length_b                   14.715(9)
_cell_length_c                   19.877(12)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.48
_cell_volume                     5328(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90059
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.077
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    0.441
_exptl_crystal_colour            GOLDEN
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       DIOMAND
_exptl_crystal_F_000             2208.0
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0762
_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)+(0.1000P)²+0.3502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7479
_reflns_number_total             14253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02326g2.cif
_cod_data_source_block           5d
_cod_database_code               7123429
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S2 S 0.35029(5) 0.43733(6) 0.22794(4) 0.0214(2) Uani 1 1 d . .
S1 S 0.20452(5) 0.45347(6) 0.50838(4) 0.0250(2) Uani 1 1 d . .
Cl4 Cl 0.15948(6) 0.75237(6) 0.13972(5) 0.0375(3) Uani 1 1 d . .
Cl5 Cl 0.25853(7) 0.63627(7) 0.22367(5) 0.0435(3) Uani 1 1 d . .
Cl1 Cl 0.42547(7) 0.16969(7) 0.60477(6) 0.0479(3) Uani 1 1 d . .
Cl2 Cl 0.42285(8) 0.32191(8) 0.51341(5) 0.0506(3) Uani 1 1 d . .
Cl3 Cl 0.51417(8) 0.32822(7) 0.64008(7) 0.0574(4) Uani 1 1 d . .
Cl6 Cl 0.11465(8) 0.67523(10) 0.26234(6) 0.0601(4) Uani 1 1 d . .
N1 N 0.20749(17) 0.41057(19) 0.27058(13) 0.0222(6) Uani 1 1 d . .
H1 H 0.2514 0.4278 0.2844 0.027 Uiso 1 1 calc R U
N2 N 0.59637(17) 0.4637(2) 0.30723(14) 0.0241(6) Uani 1 1 d . .
H2 H 0.6296 0.4692 0.2802 0.029 Uiso 1 1 calc R U
C28 C 0.2938(2) 0.4942(2) 0.52672(16) 0.0228(7) Uani 1 1 d . .
C42 C 0.4286(2) 0.4438(2) 0.18501(16) 0.0233(7) Uani 1 1 d . .
C11 C 0.1789(2) 0.3950(2) 0.20555(16) 0.0221(7) Uani 1 1 d . .
C43 C 0.5002(2) 0.4502(2) 0.21582(16) 0.0225(7) Uani 1 1 d . .
C29 C 0.3176(2) 0.5117(2) 0.59506(16) 0.0217(7) Uani 1 1 d . .
C27 C 0.3284(2) 0.4991(2) 0.46648(16) 0.0236(8) Uani 1 1 d . .
H27 H 0.3762 0.5198 0.4657 0.028 Uiso 1 1 calc R U
C39 C 0.2931(2) 0.4212(2) 0.15192(16) 0.0210(7) Uani 1 1 d . .
C4 C 0.0956(2) 0.3284(2) -0.04133(16) 0.0257(8) Uani 1 1 d . .
C31 C 0.2222(2) 0.5794(3) 0.66288(17) 0.0288(8) Uani 1 1 d . .
C8 C 0.1778(2) 0.3774(2) 0.08084(15) 0.0216(7) Uani 1 1 d . .
C44 C 0.5610(2) 0.4550(3) 0.17094(16) 0.0260(8) Uani 1 1 d . .
C7 C 0.1849(2) 0.2895(2) 0.05428(16) 0.0233(7) Uani 1 1 d . .
C14 C 0.1527(2) 0.3933(2) 0.30932(16) 0.0240(8) Uani 1 1 d . .
C30 C 0.2618(2) 0.5028(2) 0.64473(16) 0.0247(8) Uani 1 1 d . .
C41 C 0.4084(2) 0.4384(2) 0.11435(17) 0.0259(8) Uani 1 1 d . .
H41 H 0.4419 0.4431 0.0827 0.031 Uiso 1 1 calc R U
C53 C 0.5238(2) 0.4505(2) 0.28612(16) 0.0221(7) Uani 1 1 d . .
C6 C 0.1432(2) 0.2669(2) -0.00644(17) 0.0263(8) Uani 1 1 d . .
H6 H 0.1475 0.2088 -0.0241 0.032 Uiso 1 1 calc R U
C15 C 0.1559(2) 0.4040(2) 0.38002(16) 0.0254(8) Uani 1 1 d . .
C56 C 0.6104(2) 0.4671(2) 0.37650(16) 0.0234(8) Uani 1 1 d . .
C40 C 0.3353(2) 0.4256(2) 0.09716(16) 0.0248(8) Uani 1 1 d . .
H40 H 0.3146 0.4201 0.0524 0.030 Uiso 1 1 calc R U
C26 C 0.2852(2) 0.4705(2) 0.40936(17) 0.0237(8) Uani 1 1 d . .
H26 H 0.3009 0.4707 0.3664 0.028 Uiso 1 1 calc R U
C16 C 0.0903(2) 0.3737(2) 0.41339(16) 0.0262(8) Uani 1 1 d . .
C2 C 0.1304(2) 0.4406(2) 0.04662(16) 0.0235(7) Uani 1 1 d . .
C23 C 0.0293(2) 0.4305(3) 0.41552(17) 0.0282(8) Uani 1 1 d . .
C36 C 0.1970(2) 0.4114(3) 0.71931(18) 0.0335(9) Uani 1 1 d . .
H36 H 0.1890 0.3554 0.7390 0.040 Uiso 1 1 calc R U
C25 C 0.2143(2) 0.4406(2) 0.42224(16) 0.0241(8) Uani 1 1 d . .
C55 C 0.5419(2) 0.4513(2) 0.40092(16) 0.0244(8) Uani 1 1 d . .
H55 H 0.5338 0.4482 0.4462 0.029 Uiso 1 1 calc R U
C45 C 0.5933(2) 0.3741(3) 0.15133(17) 0.0293(8) Uani 1 1 d . .
C3 C 0.0896(2) 0.4148(2) -0.01410(16) 0.0260(8) Uani 1 1 d . .
H3 H 0.0577 0.4565 -0.0368 0.031 Uiso 1 1 calc R U
C10 C 0.2183(2) 0.4010(2) 0.14876(16) 0.0232(8) Uani 1 1 d . .
C54 C 0.4894(2) 0.4411(2) 0.34618(17) 0.0243(8) Uani 1 1 d . .
H54 H 0.4398 0.4299 0.3483 0.029 Uiso 1 1 calc R U
C51 C 0.5885(2) 0.5397(3) 0.15295(17) 0.0304(9) Uani 1 1 d . .
C37 C 0.2491(2) 0.4175(3) 0.67417(17) 0.0291(9) Uani 1 1 d . .
C34 C 0.1562(2) 0.4854(3) 0.73619(18) 0.0352(10) Uani 1 1 d . .
C22 C -0.0303(2) 0.3996(3) 0.44645(18) 0.0315(9) Uani 1 1 d . .
H22 H -0.0708 0.4374 0.4475 0.038 Uiso 1 1 calc R U
C33 C 0.1707(2) 0.5690(3) 0.70813(19) 0.0358(9) Uani 1 1 d . .
H33 H 0.1449 0.6198 0.7202 0.043 Uiso 1 1 calc R U
C18 C 0.0904(2) 0.2856(3) 0.44229(17) 0.0292(8) Uani 1 1 d . .
C1 C 0.1225(2) 0.5349(2) 0.07392(18) 0.0304(9) Uani 1 1 d . .
H1A H 0.1005 0.5317 0.1155 0.046 Uiso 1 1 calc R U
H1B H 0.0920 0.5704 0.0415 0.046 Uiso 1 1 calc R U
H1C H 0.1701 0.5627 0.0822 0.046 Uiso 1 1 calc R U
C19 C 0.0303(2) 0.2591(3) 0.47367(18) 0.0329(9) Uani 1 1 d . .
H19 H 0.0310 0.2023 0.4942 0.039 Uiso 1 1 calc R U
C12 C 0.1027(2) 0.3682(3) 0.20343(17) 0.0299(9) Uani 1 1 d . .
H12 H 0.0708 0.3553 0.1649 0.036 Uiso 1 1 calc R U
C9 C 0.2326(2) 0.2193(2) 0.09145(18) 0.0295(8) Uani 1 1 d . .
H9A H 0.2370 0.1678 0.0626 0.044 Uiso 1 1 calc R U
H9B H 0.2111 0.2005 0.1311 0.044 Uiso 1 1 calc R U
H9C H 0.2804 0.2445 0.1046 0.044 Uiso 1 1 calc R U
C13 C 0.0870(2) 0.3655(3) 0.26742(17) 0.0314(9) Uani 1 1 d . .
H13 H 0.0425 0.3489 0.2822 0.038 Uiso 1 1 calc R U
C20 C -0.0312(2) 0.3137(3) 0.47595(19) 0.0348(10) Uani 1 1 d . .
C5 C 0.0496(3) 0.2999(3) -0.10582(18) 0.0374(10) Uani 1 1 d . .
H5A H 0.0178 0.3490 -0.1219 0.056 Uiso 1 1 calc R U
H5B H 0.0205 0.2479 -0.0969 0.056 Uiso 1 1 calc R U
H5C H 0.0811 0.2847 -0.1396 0.056 Uiso 1 1 calc R U
C24 C 0.0275(2) 0.5230(3) 0.38316(19) 0.0328(9) Uani 1 1 d . .
H24A H 0.0214 0.5166 0.3348 0.049 Uiso 1 1 calc R U
H24B H 0.0727 0.5542 0.3970 0.049 Uiso 1 1 calc R U
H24C H -0.0128 0.5573 0.3971 0.049 Uiso 1 1 calc R U
C48 C 0.6833(2) 0.4624(3) 0.09841(18) 0.0414(11) Uani 1 1 d . .
C58 C 0.1889(2) 0.7180(3) 0.22305(19) 0.0332(9) Uani 1 1 d . .
H58 H 0.2088 0.7711 0.2486 0.040 Uiso 1 1 calc R U
C38 C 0.2926(3) 0.3352(3) 0.6566(2) 0.0370(10) Uani 1 1 d . .
H38A H 0.2818 0.2851 0.6848 0.056 Uiso 1 1 calc R U
H38B H 0.3441 0.3487 0.6640 0.056 Uiso 1 1 calc R U
H38C H 0.2794 0.3195 0.6100 0.056 Uiso 1 1 calc R U
C47 C 0.6533(2) 0.3801(3) 0.11488(19) 0.0401(10) Uani 1 1 d . .
H47 H 0.6742 0.3268 0.1009 0.048 Uiso 1 1 calc R U
C50 C 0.6490(2) 0.5419(3) 0.11669(19) 0.0388(10) Uani 1 1 d . .
H50 H 0.6672 0.5978 0.1043 0.047 Uiso 1 1 calc R U
C57 C 0.4772(3) 0.2574(3) 0.5741(2) 0.0379(10) Uani 1 1 d . .
H57 H 0.5176 0.2304 0.5526 0.045 Uiso 1 1 calc R U
C17 C 0.1538(3) 0.2224(3) 0.4387(2) 0.0412(10) Uani 1 1 d . .
H17A H 0.1432 0.1650 0.4584 0.062 Uiso 1 1 calc R U
H17B H 0.1971 0.2481 0.4631 0.062 Uiso 1 1 calc R U
H17C H 0.1618 0.2135 0.3922 0.062 Uiso 1 1 calc R U
C46 C 0.5642(3) 0.2829(3) 0.1702(2) 0.0401(10) Uani 1 1 d . .
H46A H 0.5899 0.2356 0.1493 0.060 Uiso 1 1 calc R U
H46B H 0.5127 0.2792 0.1547 0.060 Uiso 1 1 calc R U
H46C H 0.5714 0.2757 0.2185 0.060 Uiso 1 1 calc R U
C32 C 0.2381(3) 0.6719(3) 0.6353(2) 0.0433(11) Uani 1 1 d . .
H32A H 0.2039 0.7153 0.6498 0.065 Uiso 1 1 calc R U
H32B H 0.2331 0.6697 0.5868 0.065 Uiso 1 1 calc R U
H32C H 0.2872 0.6897 0.6518 0.065 Uiso 1 1 calc R U
C21 C -0.0965(3) 0.2821(3) 0.5104(2) 0.0441(11) Uani 1 1 d . .
H21A H -0.1327 0.3296 0.5082 0.066 Uiso 1 1 calc R U
H21B H -0.0808 0.2679 0.5568 0.066 Uiso 1 1 calc R U
H21C H -0.1175 0.2290 0.4878 0.066 Uiso 1 1 calc R U
C52 C 0.5537(3) 0.6272(3) 0.1735(2) 0.0429(11) Uani 1 1 d . .
H52A H 0.5027 0.6279 0.1560 0.064 Uiso 1 1 calc R U
H52B H 0.5782 0.6779 0.1556 0.064 Uiso 1 1 calc R U
H52C H 0.5581 0.6312 0.2220 0.064 Uiso 1 1 calc R U
C35 C 0.0981(3) 0.4760(4) 0.7841(2) 0.0498(12) Uani 1 1 d . .
H35A H 0.0639 0.4294 0.7678 0.075 Uiso 1 1 calc R U
H35B H 0.0726 0.5326 0.7865 0.075 Uiso 1 1 calc R U
H35C H 0.1209 0.4598 0.8283 0.075 Uiso 1 1 calc R U
C49 C 0.7510(3) 0.4667(4) 0.0617(2) 0.0617(15) Uani 1 1 d . .
H49A H 0.7909 0.4364 0.0880 0.093 Uiso 1 1 calc R U
H49B H 0.7639 0.5291 0.0552 0.093 Uiso 1 1 calc R U
H49C H 0.7413 0.4374 0.0185 0.093 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'
S S 0.1246 0.1234 '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
C42 S2 C39 91.80(17) . .
C28 S1 C25 92.60(17) . .
C14 N1 C11 106.1(3) . .
C14 N1 H1 127.0 . .
C11 N1 H1 127.0 . .
C53 N2 C56 112.4(3) . .
C53 N2 H2 123.8 . .
C56 N2 H2 123.8 . .
C29 C28 C27 133.5(4) . .
C29 C28 S1 116.7(3) . .
C27 C28 S1 109.8(3) . .
C43 C42 C41 124.9(3) . .
C43 C42 S2 125.1(3) . .
C41 C42 S2 110.0(3) . .
N1 C11 C10 125.0(3) . .
N1 C11 C12 110.0(3) . .
C10 C11 C12 125.0(3) . .
C42 C43 C53 127.2(3) . .
C42 C43 C44 117.9(3) . .
C53 C43 C44 114.9(3) . .
C28 C29 C56 127.2(3) . 3_666
C28 C29 C30 117.3(3) . .
C56 C29 C30 115.5(3) 3_666 .
C26 C27 C28 114.3(3) . .
C26 C27 H27 122.8 . .
C28 C27 H27 122.8 . .
C10 C39 C40 126.6(3) . .
C10 C39 S2 123.8(3) . .
C40 C39 S2 109.4(3) . .
C6 C4 C3 118.3(3) . .
C6 C4 C5 120.2(3) . .
C3 C4 C5 121.4(3) . .
C33 C31 C30 119.1(4) . .
C33 C31 C32 120.6(4) . .
C30 C31 C32 120.3(4) . .
C2 C8 C7 120.4(3) . .
C2 C8 C10 120.1(3) . .
C7 C8 C10 119.4(3) . .
C51 C44 C45 120.4(4) . .
C51 C44 C43 120.2(3) . .
C45 C44 C43 119.2(3) . .
C6 C7 C8 118.6(3) . .
C6 C7 C9 119.8(3) . .
C8 C7 C9 121.5(3) . .
N1 C14 C15 126.5(3) . .
N1 C14 C13 110.4(3) . .
C15 C14 C13 123.1(3) . .
C31 C30 C37 119.4(3) . .
C31 C30 C29 120.4(3) . .
C37 C30 C29 120.2(3) . .
C40 C41 C42 113.5(3) . .
C40 C41 H41 123.2 . .
C42 C41 H41 123.2 . .
N2 C53 C43 118.9(3) . .
N2 C53 C54 105.4(3) . .
C43 C53 C54 135.7(4) . .
C4 C6 C7 122.0(3) . .
C4 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C25 C15 C14 125.9(4) . .
C25 C15 C16 116.6(3) . .
C14 C15 C16 117.4(3) . .
N2 C56 C29 118.2(3) . 3_666
N2 C56 C55 105.3(3) . .
C29 C56 C55 136.4(3) 3_666 .
C41 C40 C39 115.1(3) . .
C41 C40 H40 122.5 . .
C39 C40 H40 122.5 . .
C27 C26 C25 113.5(3) . .
C27 C26 H26 123.2 . .
C25 C26 H26 123.2 . .
C23 C16 C18 119.9(4) . .
C23 C16 C15 121.2(3) . .
C18 C16 C15 118.9(3) . .
C8 C2 C3 118.9(3) . .
C8 C2 C1 121.2(3) . .
C3 C2 C1 119.8(3) . .
C22 C23 C16 119.3(4) . .
C22 C23 C24 120.3(4) . .
C16 C23 C24 120.4(4) . .
C34 C36 C37 122.4(4) . .
C34 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C15 C25 C26 131.9(3) . .
C15 C25 S1 118.3(3) . .
C26 C25 S1 109.8(2) . .
C54 C55 C56 108.4(3) . .
C54 C55 H55 125.8 . .
C56 C55 H55 125.8 . .
C47 C45 C44 118.4(4) . .
C47 C45 C46 120.7(4) . .
C44 C45 C46 120.9(4) . .
C4 C3 C2 121.7(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C39 C10 C11 124.4(3) . .
C39 C10 C8 118.2(3) . .
C11 C10 C8 117.2(3) . .
C55 C54 C53 108.5(3) . .
C55 C54 H54 125.7 . .
C53 C54 H54 125.7 . .
C50 C51 C44 118.9(4) . .
C50 C51 C52 120.3(4) . .
C44 C51 C52 120.8(4) . .
C36 C37 C30 118.9(4) . .
C36 C37 C38 121.1(3) . .
C30 C37 C38 120.1(4) . .
C36 C34 C33 117.9(4) . .
C36 C34 C35 121.2(4) . .
C33 C34 C35 120.9(4) . .
C23 C22 C20 122.0(4) . .
C23 C22 H22 119.0 . .
C20 C22 H22 119.0 . .
C31 C33 C34 122.3(4) . .
C31 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C19 C18 C16 118.3(4) . .
C19 C18 C17 120.6(4) . .
C16 C18 C17 121.0(4) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C18 C19 C20 122.9(4) . .
C18 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C13 C12 C11 106.8(3) . .
C13 C12 H12 126.6 . .
C11 C12 H12 126.6 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C13 C14 106.6(3) . .
C12 C13 H13 126.7 . .
C14 C13 H13 126.7 . .
C19 C20 C22 117.6(4) . .
C19 C20 C21 121.5(4) . .
C22 C20 C21 120.9(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C47 C48 C50 118.0(4) . .
C47 C48 C49 121.4(5) . .
C50 C48 C49 120.6(4) . .
Cl5 C58 Cl4 110.6(2) . .
Cl5 C58 Cl6 110.5(2) . .
Cl4 C58 Cl6 110.5(2) . .
Cl5 C58 H58 108.4 . .
Cl4 C58 H58 108.4 . .
Cl6 C58 H58 108.4 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C48 C47 C45 122.7(4) . .
C48 C47 H47 118.7 . .
C45 C47 H47 118.7 . .
C51 C50 C48 121.6(4) . .
C51 C50 H50 119.2 . .
C48 C50 H50 119.2 . .
Cl3 C57 Cl1 111.0(2) . .
Cl3 C57 Cl2 109.6(2) . .
Cl1 C57 Cl2 110.5(3) . .
Cl3 C57 H57 108.6 . .
Cl1 C57 H57 108.6 . .
Cl2 C57 H57 108.6 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S2 C42 1.752(4) .
S2 C39 1.757(3) .
S1 C28 1.743(4) .
S1 C25 1.752(4) .
Cl4 C58 1.758(4) .
Cl5 C58 1.752(4) .
Cl1 C57 1.751(5) .
Cl2 C57 1.756(4) .
Cl3 C57 1.751(4) .
Cl6 C58 1.760(5) .
N1 C14 1.356(5) .
N1 C11 1.359(4) .
N1 H1 0.8600 .
N2 C53 1.364(5) .
N2 C56 1.373(4) .
N2 H2 0.8600 .
C28 C29 1.403(5) .
C28 C27 1.418(5) .
C42 C43 1.389(5) .
C42 C41 1.414(5) .
C11 C10 1.410(5) .
C11 C12 1.448(5) .
C43 C53 1.416(5) .
C43 C44 1.504(5) .
C29 C56 1.411(5) 3_666
C29 C30 1.505(5) .
C27 C26 1.376(5) .
C27 H27 0.9300 .
C39 C10 1.396(5) .
C39 C40 1.405(5) .
C4 C6 1.388(5) .
C4 C3 1.392(5) .
C4 C5 1.513(5) .
C31 C33 1.383(6) .
C31 C30 1.408(5) .
C31 C32 1.508(6) .
C8 C2 1.396(5) .
C8 C7 1.409(5) .
C8 C10 1.507(4) .
C44 C51 1.406(5) .
C44 C45 1.404(5) .
C7 C6 1.394(5) .
C7 C9 1.495(5) .
C14 C15 1.409(5) .
C14 C13 1.445(5) .
C30 C37 1.414(5) .
C41 C40 1.359(5) .
C41 H41 0.9300 .
C53 C54 1.417(5) .
C6 H6 0.9300 .
C15 C25 1.393(5) .
C15 C16 1.504(5) .
C56 C29 1.411(5) 3_666
C56 C55 1.414(5) .
C40 H40 0.9300 .
C26 C25 1.422(5) .
C26 H26 0.9300 .
C16 C23 1.400(6) .
C16 C18 1.419(5) .
C2 C3 1.400(5) .
C2 C1 1.503(5) .
C23 C22 1.387(6) .
C23 C24 1.505(5) .
C36 C34 1.383(6) .
C36 C37 1.386(6) .
C36 H36 0.9300 .
C55 C54 1.378(5) .
C55 H55 0.9300 .
C45 C47 1.385(6) .
C45 C46 1.508(6) .
C3 H3 0.9300 .
C54 H54 0.9300 .
C51 C50 1.390(6) .
C51 C52 1.513(6) .
C37 C38 1.512(6) .
C34 C33 1.388(6) .
C34 C35 1.513(6) .
C22 C20 1.395(6) .
C22 H22 0.9300 .
C33 H33 0.9300 .
C18 C19 1.381(6) .
C18 C17 1.496(6) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C19 C20 1.389(6) .
C19 H19 0.9300 .
C12 C13 1.336(5) .
C12 H12 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C13 H13 0.9300 .
C20 C21 1.517(6) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C48 C47 1.385(7) .
C48 C50 1.395(7) .
C48 C49 1.510(7) .
C58 H58 0.9800 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C47 H47 0.9300 .
C50 H50 0.9300 .
C57 H57 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
