#------------------------------------------------------------------------------
#$Date: 2018-10-12 15:58:29 +0300 (Fri, 12 Oct 2018) $
#$Revision: 211409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/72/1547273.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_1547273
loop_
_publ_author_name
'Fatimah Ali Al-Zahrani'
'Muhammad Nadeem Arshad'
'Abdullah M. Asiri'
'Tariq Mahmood'
'Mazhar Amjad Gilani'
'Reda M. El-shishtawy'
_publ_section_title
;
 Synthesis and structural properties of
 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a
 combined experimental and theoretical insight
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              13
_journal_paper_doi               10.1186/s13065-016-0158-z
_journal_volume                  10
_journal_year                    2016
_chemical_formula_moiety         'C24 H25 N3 S'
_chemical_formula_sum            'C24 H25 N3 S'
_chemical_formula_weight         387.53
_chemical_name_common
;
2-(10-Octyl-10H-phenothiazin-3-ylmethylene)-malononitrile
;
_chemical_name_systematic
;
2-(10-Octyl-10H-phenothiazin-3-ylmethylene)-malononitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.027(4)
_cell_angle_beta                 110.499(4)
_cell_angle_gamma                96.744(4)
_cell_formula_units_Z            8
_cell_length_a                   16.4823(7)
_cell_length_b                   16.9423(8)
_cell_length_c                   17.6368(7)
_cell_measurement_reflns_used    6760
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.4470
_cell_measurement_theta_min      2.8458
_cell_volume                     4306.6(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       'ω 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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.1264
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53398
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         2.85
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         20881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2263
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+0.5537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                7662
_reflns_number_total             20881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Chem-Cent-J-2016-10-13-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Correcting the values of the _chemical_name_systematic and
 _chemical_name_common data items by replacing the '<i/>' substring
 with the '</i>' substring after consulting the original publication.

 Antanas Vaitkus,
 2018-10-12

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4306.6(3)
_cod_database_code               1547273
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.92913(6) 0.61670(6) 0.45526(6) 0.0621(3) Uani 1 1 d . . .
S2 S 0.73263(6) 0.68495(6) 0.29021(6) 0.0673(3) Uani 1 1 d . . .
S3 S 0.37269(7) 0.55180(6) -0.11393(6) 0.0717(3) Uani 1 1 d . . .
S4 S 1.14739(7) 0.59195(6) 0.66817(6) 0.0706(3) Uani 1 1 d . . .
N1 N 0.79841(17) 0.70427(17) 0.51136(15) 0.0511(7) Uani 1 1 d . . .
N2 N 0.6993(3) 0.3925(3) 0.6903(3) 0.1221(15) Uani 1 1 d . . .
N3 N 0.9007(3) 0.2537(3) 0.6845(4) 0.1494(19) Uani 1 1 d . . .
N4 N 0.54467(19) 0.70523(19) 0.24703(17) 0.0631(8) Uani 1 1 d . . .
N5 N 0.4340(3) 0.3936(3) 0.4162(4) 0.163(2) Uani 1 1 d . . .
N6 N 0.6524(3) 0.2732(3) 0.4510(3) 0.1095(13) Uani 1 1 d . . .
N7 N 0.27154(19) 0.66558(19) -0.03090(17) 0.0620(8) Uani 1 1 d . . .
N8 N 0.2075(3) 0.3918(3) 0.1913(3) 0.1180(14) Uani 1 1 d . . .
N9 N 0.4092(3) 0.2543(3) 0.1973(3) 0.1216(15) Uani 1 1 d . . .
N10 N 1.02869(19) 0.69277(18) 0.73546(16) 0.0601(7) Uani 1 1 d . . .
N11 N 0.9316(4) 0.3951(4) 0.9226(4) 0.188(3) Uani 1 1 d . . .
N12 N 1.1497(3) 0.2762(3) 0.9607(2) 0.1016(13) Uani 1 1 d . . .
C1 C 0.8757(2) 0.59019(19) 0.51833(17) 0.0463(8) Uani 1 1 d . . .
C2 C 0.8105(2) 0.6322(2) 0.53263(17) 0.0464(8) Uani 1 1 d . . .
C3 C 0.7586(2) 0.5964(2) 0.56825(19) 0.0536(8) Uani 1 1 d . . .
H3 H 0.7130 0.6206 0.5759 0.064 Uiso 1 1 calc R . .
C4 C 0.7724(2) 0.5274(2) 0.59225(19) 0.0550(9) Uani 1 1 d . . .
H4 H 0.7357 0.5055 0.6150 0.066 Uiso 1 1 calc R . .
C5 C 0.8411(2) 0.4893(2) 0.58315(18) 0.0508(8) Uani 1 1 d . . .
C6 C 0.8914(2) 0.5229(2) 0.54533(18) 0.0493(8) Uani 1 1 d . . .
H6 H 0.9373 0.4988 0.5382 0.059 Uiso 1 1 calc R . .
C7 C 0.9333(2) 0.7250(2) 0.4835(2) 0.0578(9) Uani 1 1 d . . .
C8 C 0.9988(3) 0.7769(3) 0.4755(2) 0.0793(11) Uani 1 1 d . . .
H8 H 1.0429 0.7547 0.4620 0.095 Uiso 1 1 calc R . .
C9 C 0.9999(3) 0.8607(3) 0.4871(3) 0.0994(14) Uani 1 1 d . . .
H9 H 1.0434 0.8949 0.4804 0.119 Uiso 1 1 calc R . .
C10 C 0.9354(3) 0.8926(3) 0.5088(3) 0.0884(13) Uani 1 1 d . . .
H10 H 0.9354 0.9492 0.5169 0.106 Uiso 1 1 calc R . .
C11 C 0.8705(3) 0.8424(2) 0.5187(2) 0.0706(10) Uani 1 1 d . . .
H11 H 0.8282 0.8660 0.5347 0.085 Uiso 1 1 calc R . .
C12 C 0.8674(2) 0.7571(2) 0.50506(18) 0.0531(8) Uani 1 1 d . . .
C13 C 0.8646(2) 0.4194(2) 0.6095(2) 0.0615(9) Uani 1 1 d . . .
H13 H 0.9120 0.4026 0.5981 0.074 Uiso 1 1 calc R . .
C14 C 0.8307(3) 0.3731(2) 0.6481(2) 0.0672(10) Uani 1 1 d . . .
C15 C 0.7571(3) 0.3847(3) 0.6708(3) 0.0815(12) Uani 1 1 d . . .
C16 C 0.8694(3) 0.3066(3) 0.6686(3) 0.0952(14) Uani 1 1 d . . .
C17 C 0.7193(2) 0.7360(2) 0.51313(19) 0.0564(9) Uani 1 1 d . . .
H17A H 0.6689 0.6879 0.4900 0.068 Uiso 1 1 calc R . .
H17B H 0.7062 0.7690 0.4751 0.068 Uiso 1 1 calc R . .
C18 C 0.7274(2) 0.7902(2) 0.60136(19) 0.0586(9) Uani 1 1 d . . .
H18A H 0.7347 0.7562 0.6383 0.070 Uiso 1 1 calc R . .
H18B H 0.7802 0.8362 0.6270 0.070 Uiso 1 1 calc R . .
C19 C 0.6469(2) 0.8262(2) 0.59666(19) 0.0602(9) Uani 1 1 d . . .
H19A H 0.6421 0.8630 0.5627 0.072 Uiso 1 1 calc R . .
H19B H 0.5938 0.7802 0.5671 0.072 Uiso 1 1 calc R . .
C20 C 0.6497(2) 0.8751(2) 0.6832(2) 0.0671(10) Uani 1 1 d . . .
H20A H 0.6566 0.8383 0.7173 0.081 Uiso 1 1 calc R . .
H20B H 0.7025 0.9215 0.7118 0.081 Uiso 1 1 calc R . .
C22 C 0.5732(3) 0.9561(3) 0.7703(2) 0.0918(13) Uani 1 1 d . . .
H22A H 0.5832 0.9183 0.8034 0.110 Uiso 1 1 calc R . .
H22B H 0.6244 1.0041 0.7994 0.110 Uiso 1 1 calc R . .
C23 C 0.4943(4) 0.9871(4) 0.7735(3) 0.1226(18) Uani 1 1 d . . .
H23A H 0.4862 1.0273 0.7431 0.147 Uiso 1 1 calc R . .
H23B H 0.4426 0.9397 0.7420 0.147 Uiso 1 1 calc R . .
C24 C 0.4955(4) 1.0275(4) 0.8588(3) 0.148(2) Uani 1 1 d . . .
H24A H 0.5003 0.9877 0.8889 0.222 Uiso 1 1 calc R . .
H24B H 0.4414 1.0459 0.8528 0.222 Uiso 1 1 calc R . .
H24C H 0.5457 1.0753 0.8908 0.222 Uiso 1 1 calc R . .
C25 C 0.6453(2) 0.6190(2) 0.29568(18) 0.0512(8) Uani 1 1 d . . .
C26 C 0.5621(2) 0.6398(2) 0.27865(19) 0.0551(9) Uani 1 1 d . . .
C27 C 0.4997(2) 0.5924(2) 0.2955(2) 0.0606(9) Uani 1 1 d . . .
H27 H 0.4439 0.6045 0.2842 0.073 Uiso 1 1 calc R . .
C28 C 0.5176(2) 0.5291(2) 0.3279(2) 0.0607(9) Uani 1 1 d . . .
H28 H 0.4749 0.5005 0.3404 0.073 Uiso 1 1 calc R . .
C29 C 0.5998(2) 0.5063(2) 0.34262(19) 0.0539(8) Uani 1 1 d . . .
C30 C 0.6617(2) 0.5526(2) 0.32452(18) 0.0532(8) Uani 1 1 d . . .
H30 H 0.7160 0.5382 0.3322 0.064 Uiso 1 1 calc R . .
C31 C 0.6694(3) 0.7129(2) 0.2029(2) 0.0613(9) Uani 1 1 d . . .
C32 C 0.7078(3) 0.7311(2) 0.1497(2) 0.0774(11) Uani 1 1 d . . .
H32 H 0.7654 0.7250 0.1586 0.093 Uiso 1 1 calc R . .
C33 C 0.6616(4) 0.7582(3) 0.0834(3) 0.0887(13) Uani 1 1 d . . .
H33 H 0.6888 0.7731 0.0496 0.106 Uiso 1 1 calc R . .
C34 C 0.5752(3) 0.7629(3) 0.0684(2) 0.0857(13) Uani 1 1 d . . .
H34 H 0.5432 0.7797 0.0230 0.103 Uiso 1 1 calc R . .
C35 C 0.5352(3) 0.7434(2) 0.1192(2) 0.0746(11) Uani 1 1 d . . .
H35 H 0.4760 0.7457 0.1071 0.090 Uiso 1 1 calc R . .
C36 C 0.5827(3) 0.7200(2) 0.1895(2) 0.0606(9) Uani 1 1 d . . .
C37 C 0.6243(2) 0.4399(2) 0.37444(19) 0.0589(9) Uani 1 1 d . . .
H37 H 0.6793 0.4305 0.3761 0.071 Uiso 1 1 calc R . .
C38 C 0.5822(2) 0.3880(2) 0.4027(2) 0.0645(10) Uani 1 1 d . . .
C39 C 0.4996(3) 0.3917(3) 0.4094(3) 0.0923(13) Uani 1 1 d . . .
C40 C 0.6215(3) 0.3240(3) 0.4300(3) 0.0767(11) Uani 1 1 d . . .
C41 C 0.4700(2) 0.7420(2) 0.2525(2) 0.0704(10) Uani 1 1 d . . .
H41A H 0.4156 0.6975 0.2235 0.085 Uiso 1 1 calc R . .
H41B H 0.4635 0.7823 0.2222 0.085 Uiso 1 1 calc R . .
C42 C 0.4806(2) 0.7860(2) 0.3436(2) 0.0685(10) Uani 1 1 d . . .
H42A H 0.5370 0.8279 0.3743 0.082 Uiso 1 1 calc R . .
H42B H 0.4819 0.7450 0.3728 0.082 Uiso 1 1 calc R . .
C43 C 0.4054(2) 0.8288(2) 0.3458(2) 0.0704(10) Uani 1 1 d . . .
H43A H 0.4052 0.8702 0.3171 0.084 Uiso 1 1 calc R . .
H43B H 0.3493 0.7868 0.3134 0.084 Uiso 1 1 calc R . .
C44 C 0.4105(3) 0.8725(2) 0.4347(2) 0.0740(11) Uani 1 1 d . . .
H44A H 0.4102 0.8309 0.4630 0.089 Uiso 1 1 calc R . .
H44B H 0.4671 0.9139 0.4673 0.089 Uiso 1 1 calc R . .
C45 C 0.3371(3) 0.9164(3) 0.4386(2) 0.0818(12) Uani 1 1 d . . .
H45A H 0.3381 0.9587 0.4113 0.098 Uiso 1 1 calc R . .
H45B H 0.2804 0.8752 0.4052 0.098 Uiso 1 1 calc R . .
C46 C 0.3417(3) 0.9585(3) 0.5273(2) 0.0828(12) Uani 1 1 d . . .
H46A H 0.3408 0.9159 0.5544 0.099 Uiso 1 1 calc R . .
H46B H 0.3986 0.9993 0.5606 0.099 Uiso 1 1 calc R . .
C47 C 0.2702(3) 1.0025(3) 0.5333(3) 0.1105(16) Uani 1 1 d . . .
H47A H 0.2134 0.9612 0.5021 0.133 Uiso 1 1 calc R . .
H47B H 0.2695 1.0435 0.5041 0.133 Uiso 1 1 calc R . .
C48 C 0.2772(3) 1.0472(3) 0.6219(3) 0.1122(16) Uani 1 1 d . . .
H48A H 0.2799 1.0080 0.6525 0.168 Uiso 1 1 calc R . .
H48B H 0.2258 1.0700 0.6183 0.168 Uiso 1 1 calc R . .
H48C H 0.3301 1.0922 0.6520 0.168 Uiso 1 1 calc R . .
C49 C 0.3469(2) 0.5498(2) -0.02594(18) 0.0549(9) Uani 1 1 d . . .
C049 C 0.5713(3) 0.9107(3) 0.6835(2) 0.0817(12) Uani 1 1 d . . .
H04A H 0.5181 0.8649 0.6526 0.098 Uiso 1 1 calc R . .
H04B H 0.5660 0.9497 0.6517 0.098 Uiso 1 1 calc R . .
C50 C 0.2934(2) 0.6014(2) 0.0003(2) 0.0580(9) Uani 1 1 d . . .
C51 C 0.2633(2) 0.5837(2) 0.0606(2) 0.0652(10) Uani 1 1 d . . .
H51 H 0.2276 0.6160 0.0791 0.078 Uiso 1 1 calc R . .
C52 C 0.2845(2) 0.5211(2) 0.0930(2) 0.0667(10) Uani 1 1 d . . .
H52 H 0.2613 0.5106 0.1314 0.080 Uiso 1 1 calc R . .
C53 C 0.3404(2) 0.4722(2) 0.0698(2) 0.0597(9) Uani 1 1 d . . .
C54 C 0.3713(2) 0.4899(2) 0.0103(2) 0.0605(9) Uani 1 1 d . . .
H54 H 0.4100 0.4598 -0.0053 0.073 Uiso 1 1 calc R . .
C55 C 0.3665(2) 0.6546(2) -0.1121(2) 0.0631(10) Uani 1 1 d . . .
C56 C 0.4093(3) 0.6893(3) -0.1541(2) 0.0776(11) Uani 1 1 d . . .
H56 H 0.4422 0.6586 -0.1791 0.093 Uiso 1 1 calc R . .
C57 C 0.4048(3) 0.7674(3) -0.1601(3) 0.0966(14) Uani 1 1 d . . .
H57 H 0.4337 0.7898 -0.1890 0.116 Uiso 1 1 calc R . .
C58 C 0.3564(3) 0.8121(3) -0.1223(3) 0.0996(14) Uani 1 1 d . . .
H58 H 0.3520 0.8651 -0.1263 0.120 Uiso 1 1 calc R . .
C59 C 0.3148(3) 0.7798(3) -0.0788(2) 0.0800(11) Uani 1 1 d . . .
H59 H 0.2842 0.8123 -0.0522 0.096 Uiso 1 1 calc R . .
C60 C 0.3170(2) 0.6998(2) -0.0734(2) 0.0621(10) Uani 1 1 d . . .
C61 C 0.3674(2) 0.4061(2) 0.1023(2) 0.0671(10) Uani 1 1 d . . .
H61 H 0.4138 0.3872 0.0902 0.080 Uiso 1 1 calc R . .
C62 C 0.3364(3) 0.3670(2) 0.1473(2) 0.0673(10) Uani 1 1 d . . .
C63 C 0.2642(3) 0.3821(3) 0.1713(3) 0.0802(12) Uani 1 1 d . . .
C64 C 0.3769(3) 0.3040(3) 0.1741(3) 0.0854(13) Uani 1 1 d . . .
C65 C 0.2033(2) 0.7059(2) -0.0125(2) 0.0682(10) Uani 1 1 d . . .
H65A H 0.1573 0.6626 -0.0152 0.082 Uiso 1 1 calc R . .
H65B H 0.1761 0.7282 -0.0579 0.082 Uiso 1 1 calc R . .
C66 C 0.2345(2) 0.7769(2) 0.0734(2) 0.0704(10) Uani 1 1 d . . .
H66A H 0.2805 0.8211 0.0775 0.084 Uiso 1 1 calc R . .
H66B H 0.2598 0.7554 0.1199 0.084 Uiso 1 1 calc R . .
C67 C 0.1564(3) 0.8133(2) 0.0821(2) 0.0801(11) Uani 1 1 d . . .
H67A H 0.1393 0.8435 0.0418 0.096 Uiso 1 1 calc R . .
H67B H 0.1063 0.7666 0.0649 0.096 Uiso 1 1 calc R . .
C68 C 0.1719(3) 0.8710(3) 0.1684(3) 0.0988(14) Uani 1 1 d . . .
H68A H 0.2170 0.9214 0.1833 0.119 Uiso 1 1 calc R . .
H68B H 0.1950 0.8436 0.2103 0.119 Uiso 1 1 calc R . .
C69 C 0.0868(3) 0.8974(3) 0.1746(3) 0.1200(19) Uani 1 1 d . . .
H69A H 0.0644 0.9252 0.1329 0.144 Uiso 1 1 calc R . .
H69B H 0.0417 0.8466 0.1583 0.144 Uiso 1 1 calc R . .
C70 C 0.0975(4) 0.9514(4) 0.2559(3) 0.145(2) Uani 1 1 d . . .
H70A H 0.1416 1.0030 0.2720 0.174 Uiso 1 1 calc R . .
H70B H 0.1205 0.9243 0.2980 0.174 Uiso 1 1 calc R . .
C71 C 0.0123(4) 0.9744(4) 0.2593(3) 0.133(2) Uani 1 1 d . . .
H71A H 0.0286 1.0216 0.3120 0.159 Uiso 1 1 calc R . .
H71B H -0.0141 0.9943 0.2118 0.159 Uiso 1 1 calc R . .
C72 C -0.0576(4) 0.9080(4) 0.2557(4) 0.159(2) Uani 1 1 d . . .
H72A H -0.0850 0.8669 0.1987 0.239 Uiso 1 1 calc R . .
H72B H -0.1019 0.9333 0.2699 0.239 Uiso 1 1 calc R . .
H72C H -0.0310 0.8809 0.2962 0.239 Uiso 1 1 calc R . .
C73 C 1.1041(2) 0.5774(2) 0.74256(19) 0.0544(9) Uani 1 1 d . . .
C74 C 1.0431(2) 0.6229(2) 0.76026(19) 0.0543(9) Uani 1 1 d . . .
C75 C 0.9971(2) 0.5945(2) 0.8052(2) 0.0644(10) Uani 1 1 d . . .
H75 H 0.9535 0.6209 0.8150 0.077 Uiso 1 1 calc R . .
C76 C 1.0145(2) 0.5294(2) 0.8349(2) 0.0648(10) Uani 1 1 d . . .
H76 H 0.9821 0.5122 0.8638 0.078 Uiso 1 1 calc R . .
C77 C 1.0805(2) 0.4878(2) 0.8229(2) 0.0581(9) Uani 1 1 d . . .
C78 C 1.1238(2) 0.5141(2) 0.77549(19) 0.0594(9) Uani 1 1 d . . .
H78 H 1.1675 0.4878 0.7659 0.071 Uiso 1 1 calc R . .
C79 C 1.1477(3) 0.6982(2) 0.6829(2) 0.0676(10) Uani 1 1 d . . .
C80 C 1.2057(3) 0.7428(3) 0.6604(3) 0.0918(13) Uani 1 1 d . . .
H80 H 1.2451 0.7164 0.6419 0.110 Uiso 1 1 calc R . .
C81 C 1.2068(4) 0.8250(4) 0.6646(3) 0.1158(17) Uani 1 1 d . . .
H81 H 1.2449 0.8537 0.6473 0.139 Uiso 1 1 calc R . .
C82 C 1.1503(4) 0.8637(3) 0.6948(3) 0.1129(17) Uani 1 1 d . . .
H82 H 1.1508 0.9198 0.6991 0.135 Uiso 1 1 calc R . .
C83 C 1.0926(3) 0.8209(3) 0.7191(3) 0.0867(12) Uani 1 1 d . . .
H83 H 1.0553 0.8486 0.7400 0.104 Uiso 1 1 calc R . .
C84 C 1.0896(3) 0.7367(2) 0.7126(2) 0.0662(10) Uani 1 1 d . . .
C85 C 1.1083(2) 0.4241(2) 0.8584(2) 0.0640(10) Uani 1 1 d . . .
H85 H 1.1586 0.4090 0.8520 0.077 Uiso 1 1 calc R . .
C86 C 1.0742(3) 0.3822(2) 0.8997(2) 0.0694(10) Uani 1 1 d . . .
C87 C 0.9957(4) 0.3909(3) 0.9129(4) 0.1094(16) Uani 1 1 d . . .
C88 C 1.1165(3) 0.3230(3) 0.9332(3) 0.0761(12) Uani 1 1 d . . .
C89 C 0.9560(2) 0.7299(2) 0.7467(2) 0.0680(10) Uani 1 1 d . . .
H89A H 0.9056 0.6843 0.7320 0.082 Uiso 1 1 calc R . .
H89B H 0.9376 0.7595 0.7060 0.082 Uiso 1 1 calc R . .
C90 C 0.9770(2) 0.7906(2) 0.8357(2) 0.0713(11) Uani 1 1 d . . .
H90A H 1.0277 0.8363 0.8516 0.086 Uiso 1 1 calc R . .
H90B H 0.9931 0.7612 0.8769 0.086 Uiso 1 1 calc R . .
C91 C 0.8984(2) 0.8271(2) 0.8400(2) 0.0711(10) Uani 1 1 d . . .
H91A H 0.8883 0.8628 0.8047 0.085 Uiso 1 1 calc R . .
H91B H 0.8458 0.7810 0.8149 0.085 Uiso 1 1 calc R . .
C92 C 0.9078(3) 0.8773(2) 0.9273(2) 0.0801(12) Uani 1 1 d . . .
H92A H 0.9600 0.9239 0.9522 0.096 Uiso 1 1 calc R . .
H92B H 0.9187 0.8419 0.9629 0.096 Uiso 1 1 calc R . .
C93 C 0.8299(3) 0.9126(3) 0.9319(3) 0.0967(14) Uani 1 1 d . . .
H93A H 0.8187 0.9476 0.8959 0.116 Uiso 1 1 calc R . .
H93B H 0.7779 0.8659 0.9073 0.116 Uiso 1 1 calc R . .
C94 C 0.8382(4) 0.9634(4) 1.0184(3) 0.139(2) Uani 1 1 d . . .
H94A H 0.8903 1.0101 1.0431 0.167 Uiso 1 1 calc R . .
H94B H 0.8492 0.9284 1.0544 0.167 Uiso 1 1 calc R . .
C95 C 0.7596(5) 0.9994(5) 1.0233(4) 0.172(3) Uani 1 1 d . . .
H95A H 0.7831 1.0544 1.0684 0.206 Uiso 1 1 calc R . .
H95B H 0.7302 1.0089 0.9695 0.206 Uiso 1 1 calc R . .
C96 C 0.7013(6) 0.9586(6) 1.0368(8) 0.288(7) Uani 1 1 d . . .
H96A H 0.6882 0.8998 1.0034 0.433 Uiso 1 1 calc R . .
H96B H 0.6482 0.9792 1.0207 0.433 Uiso 1 1 calc R . .
H96C H 0.7227 0.9653 1.0969 0.433 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C7 S1 C1 99.59(16) . .
C31 S2 C25 98.62(17) . .
C55 S3 C49 100.60(17) . .
C79 S4 C73 99.91(18) . .
C2 N1 C12 121.8(3) . .
C2 N1 C17 118.6(3) . .
C12 N1 C17 118.3(3) . .
C26 N4 C36 119.0(3) . .
C26 N4 C41 119.7(3) . .
C36 N4 C41 119.0(3) . .
C50 N7 C60 123.3(3) . .
C50 N7 C65 118.8(3) . .
C60 N7 C65 117.7(3) . .
C74 N10 C84 122.1(3) . .
C74 N10 C89 118.5(3) . .
C84 N10 C89 118.7(3) . .
C6 C1 C2 120.9(3) . .
C6 C1 S1 118.9(2) . .
C2 C1 S1 119.8(2) . .
N1 C2 C3 122.4(3) . .
N1 C2 C1 121.5(3) . .
C3 C2 C1 116.2(3) . .
C4 C3 C2 122.6(3) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 121.0(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 116.8(3) . .
C6 C5 C13 117.0(3) . .
C4 C5 C13 126.1(3) . .
C1 C6 C5 122.3(3) . .
C1 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C8 C7 C12 120.4(3) . .
C8 C7 S1 118.2(3) . .
C12 C7 S1 121.1(3) . .
C9 C8 C7 121.3(4) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C10 C9 C8 118.4(4) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C9 C10 C11 121.3(4) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C12 120.8(4) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C11 C12 C7 117.7(3) . .
C11 C12 N1 121.2(3) . .
C7 C12 N1 121.1(3) . .
C14 C13 C5 132.2(3) . .
C14 C13 H13 113.9 . .
C5 C13 H13 113.9 . .
C13 C14 C15 125.2(4) . .
C13 C14 C16 119.9(4) . .
C15 C14 C16 114.9(3) . .
N2 C15 C14 178.0(5) . .
N3 C16 C14 179.4(5) . .
N1 C17 C18 115.6(2) . .
N1 C17 H17A 108.4 . .
C18 C17 H17A 108.4 . .
N1 C17 H17B 108.4 . .
C18 C17 H17B 108.4 . .
H17A C17 H17B 107.4 . .
C19 C18 C17 112.3(3) . .
C19 C18 H18A 109.1 . .
C17 C18 H18A 109.1 . .
C19 C18 H18B 109.1 . .
C17 C18 H18B 109.1 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 113.8(3) . .
C20 C19 H19A 108.8 . .
C18 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C18 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C049 C20 C19 116.7(3) . .
C049 C20 H20A 108.1 . .
C19 C20 H20A 108.1 . .
C049 C20 H20B 108.1 . .
C19 C20 H20B 108.1 . .
H20A C20 H20B 107.3 . .
C23 C22 C049 117.7(4) . .
C23 C22 H22A 107.9 . .
C049 C22 H22A 107.9 . .
C23 C22 H22B 107.9 . .
C049 C22 H22B 107.9 . .
H22A C22 H22B 107.2 . .
C24 C23 C22 117.0(4) . .
C24 C23 H23A 108.0 . .
C22 C23 H23A 108.0 . .
C24 C23 H23B 108.0 . .
C22 C23 H23B 108.0 . .
H23A C23 H23B 107.3 . .
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 . .
C30 C25 C26 120.6(3) . .
C30 C25 S2 119.6(3) . .
C26 C25 S2 119.5(3) . .
N4 C26 C27 122.4(3) . .
N4 C26 C25 120.5(3) . .
C27 C26 C25 117.0(3) . .
C28 C27 C26 122.3(3) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C27 C28 C29 120.9(3) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 116.9(3) . .
C30 C29 C37 117.8(3) . .
C28 C29 C37 125.3(3) . .
C25 C30 C29 122.3(3) . .
C25 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C32 C31 C36 120.4(4) . .
C32 C31 S2 119.3(3) . .
C36 C31 S2 120.3(3) . .
C31 C32 C33 120.8(4) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 119.0(4) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C35 C34 C33 121.0(4) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 120.6(4) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 118.1(4) . .
C31 C36 N4 120.2(3) . .
C35 C36 N4 121.7(4) . .
C38 C37 C29 131.9(3) . .
C38 C37 H37 114.0 . .
C29 C37 H37 114.0 . .
C37 C38 C39 124.9(4) . .
C37 C38 C40 120.6(4) . .
C39 C38 C40 114.5(4) . .
N5 C39 C38 178.3(5) . .
N6 C40 C38 179.6(5) . .
N4 C41 C42 113.7(3) . .
N4 C41 H41A 108.8 . .
C42 C41 H41A 108.8 . .
N4 C41 H41B 108.8 . .
C42 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
C41 C42 C43 111.6(3) . .
C41 C42 H42A 109.3 . .
C43 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
C43 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C44 C43 C42 114.6(3) . .
C44 C43 H43A 108.6 . .
C42 C43 H43A 108.6 . .
C44 C43 H43B 108.6 . .
C42 C43 H43B 108.6 . .
H43A C43 H43B 107.6 . .
C45 C44 C43 115.6(3) . .
C45 C44 H44A 108.4 . .
C43 C44 H44A 108.4 . .
C45 C44 H44B 108.4 . .
C43 C44 H44B 108.4 . .
H44A C44 H44B 107.4 . .
C46 C45 C44 115.4(3) . .
C46 C45 H45A 108.4 . .
C44 C45 H45A 108.4 . .
C46 C45 H45B 108.4 . .
C44 C45 H45B 108.4 . .
H45A C45 H45B 107.5 . .
C47 C46 C45 116.6(3) . .
C47 C46 H46A 108.1 . .
C45 C46 H46A 108.1 . .
C47 C46 H46B 108.1 . .
C45 C46 H46B 108.1 . .
H46A C46 H46B 107.3 . .
C46 C47 C48 116.4(4) . .
C46 C47 H47A 108.2 . .
C48 C47 H47A 108.2 . .
C46 C47 H47B 108.2 . .
C48 C47 H47B 108.2 . .
H47A C47 H47B 107.3 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C54 C49 C50 120.6(3) . .
C54 C49 S3 117.8(3) . .
C50 C49 S3 121.2(3) . .
C20 C049 C22 116.1(3) . .
C20 C049 H04A 108.3 . .
C22 C049 H04A 108.3 . .
C20 C049 H04B 108.3 . .
C22 C049 H04B 108.3 . .
H04A C049 H04B 107.4 . .
N7 C50 C51 121.4(3) . .
N7 C50 C49 122.4(3) . .
C51 C50 C49 116.2(3) . .
C52 C51 C50 122.6(4) . .
C52 C51 H51 118.7 . .
C50 C51 H51 118.7 . .
C51 C52 C53 121.3(4) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C52 C53 C54 116.4(4) . .
C52 C53 C61 124.8(3) . .
C54 C53 C61 118.7(3) . .
C49 C54 C53 122.7(3) . .
C49 C54 H54 118.6 . .
C53 C54 H54 118.6 . .
C56 C55 C60 120.2(4) . .
C56 C55 S3 117.4(3) . .
C60 C55 S3 122.4(3) . .
C57 C56 C55 121.9(4) . .
C57 C56 H56 119.0 . .
C55 C56 H56 119.0 . .
C56 C57 C58 118.2(4) . .
C56 C57 H57 120.9 . .
C58 C57 H57 120.9 . .
C59 C58 C57 121.1(5) . .
C59 C58 H58 119.4 . .
C57 C58 H58 119.4 . .
C58 C59 C60 121.6(4) . .
C58 C59 H59 119.2 . .
C60 C59 H59 119.2 . .
C59 C60 C55 117.0(4) . .
C59 C60 N7 121.5(4) . .
C55 C60 N7 121.5(3) . .
C62 C61 C53 130.5(4) . .
C62 C61 H61 114.7 . .
C53 C61 H61 114.7 . .
C61 C62 C63 125.8(4) . .
C61 C62 C64 119.5(4) . .
C63 C62 C64 114.7(4) . .
N8 C63 C62 177.6(5) . .
N9 C64 C62 178.5(5) . .
N7 C65 C66 116.6(3) . .
N7 C65 H65A 108.1 . .
C66 C65 H65A 108.1 . .
N7 C65 H65B 108.1 . .
C66 C65 H65B 108.1 . .
H65A C65 H65B 107.3 . .
C65 C66 C67 110.3(3) . .
C65 C66 H66A 109.6 . .
C67 C66 H66A 109.6 . .
C65 C66 H66B 109.6 . .
C67 C66 H66B 109.6 . .
H66A C66 H66B 108.1 . .
C68 C67 C66 116.6(3) . .
C68 C67 H67A 108.1 . .
C66 C67 H67A 108.1 . .
C68 C67 H67B 108.1 . .
C66 C67 H67B 108.1 . .
H67A C67 H67B 107.3 . .
C67 C68 C69 113.5(4) . .
C67 C68 H68A 108.9 . .
C69 C68 H68A 108.9 . .
C67 C68 H68B 108.9 . .
C69 C68 H68B 108.9 . .
H68A C68 H68B 107.7 . .
C70 C69 C68 115.9(4) . .
C70 C69 H69A 108.3 . .
C68 C69 H69A 108.3 . .
C70 C69 H69B 108.3 . .
C68 C69 H69B 108.3 . .
H69A C69 H69B 107.4 . .
C69 C70 C71 114.0(5) . .
C69 C70 H70A 108.7 . .
C71 C70 H70A 108.7 . .
C69 C70 H70B 108.7 . .
C71 C70 H70B 108.7 . .
H70A C70 H70B 107.6 . .
C72 C71 C70 118.1(6) . .
C72 C71 H71A 107.8 . .
C70 C71 H71A 107.8 . .
C72 C71 H71B 107.8 . .
C70 C71 H71B 107.8 . .
H71A C71 H71B 107.1 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C78 C73 C74 120.9(3) . .
C78 C73 S4 118.1(3) . .
C74 C73 S4 120.6(3) . .
N10 C74 C73 122.1(3) . .
N10 C74 C75 121.2(3) . .
C73 C74 C75 116.6(3) . .
C76 C75 C74 122.0(4) . .
C76 C75 H75 119.0 . .
C74 C75 H75 119.0 . .
C75 C76 C77 121.5(4) . .
C75 C76 H76 119.2 . .
C77 C76 H76 119.2 . .
C78 C77 C76 116.4(3) . .
C78 C77 C85 118.5(3) . .
C76 C77 C85 125.0(3) . .
C73 C78 C77 122.3(3) . .
C73 C78 H78 118.9 . .
C77 C78 H78 118.9 . .
C80 C79 C84 120.2(4) . .
C80 C79 S4 117.7(3) . .
C84 C79 S4 122.0(3) . .
C81 C80 C79 121.9(5) . .
C81 C80 H80 119.0 . .
C79 C80 H80 119.0 . .
C80 C81 C82 118.2(5) . .
C80 C81 H81 120.9 . .
C82 C81 H81 120.9 . .
C81 C82 C83 121.1(5) . .
C81 C82 H82 119.4 . .
C83 C82 H82 119.4 . .
C82 C83 C84 120.7(5) . .
C82 C83 H83 119.6 . .
C84 C83 H83 119.6 . .
C79 C84 C83 117.8(4) . .
C79 C84 N10 121.8(3) . .
C83 C84 N10 120.4(4) . .
C86 C85 C77 131.2(4) . .
C86 C85 H85 114.4 . .
C77 C85 H85 114.4 . .
C85 C86 C87 124.7(4) . .
C85 C86 C88 121.1(4) . .
C87 C86 C88 114.1(4) . .
N11 C87 C86 177.8(6) . .
N12 C88 C86 179.1(5) . .
N10 C89 C90 115.9(3) . .
N10 C89 H89A 108.3 . .
C90 C89 H89A 108.3 . .
N10 C89 H89B 108.3 . .
C90 C89 H89B 108.3 . .
H89A C89 H89B 107.4 . .
C89 C90 C91 111.8(3) . .
C89 C90 H90A 109.3 . .
C91 C90 H90A 109.3 . .
C89 C90 H90B 109.3 . .
C91 C90 H90B 109.3 . .
H90A C90 H90B 107.9 . .
C92 C91 C90 115.7(3) . .
C92 C91 H91A 108.4 . .
C90 C91 H91A 108.4 . .
C92 C91 H91B 108.4 . .
C90 C91 H91B 108.4 . .
H91A C91 H91B 107.4 . .
C91 C92 C93 115.8(3) . .
C91 C92 H92A 108.3 . .
C93 C92 H92A 108.3 . .
C91 C92 H92B 108.3 . .
C93 C92 H92B 108.3 . .
H92A C92 H92B 107.4 . .
C94 C93 C92 116.7(4) . .
C94 C93 H93A 108.1 . .
C92 C93 H93A 108.1 . .
C94 C93 H93B 108.1 . .
C92 C93 H93B 108.1 . .
H93A C93 H93B 107.3 . .
C93 C94 C95 116.9(5) . .
C93 C94 H94A 108.1 . .
C95 C94 H94A 108.1 . .
C93 C94 H94B 108.1 . .
C95 C94 H94B 108.1 . .
H94A C94 H94B 107.3 . .
C96 C95 C94 119.2(8) . .
C96 C95 H95A 107.5 . .
C94 C95 H95A 107.5 . .
C96 C95 H95B 107.5 . .
C94 C95 H95B 107.5 . .
H95A C95 H95B 107.0 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C7 1.750(4) .
S1 C1 1.757(3) .
S2 C31 1.755(4) .
S2 C25 1.763(3) .
S3 C55 1.749(4) .
S3 C49 1.754(3) .
S4 C79 1.745(4) .
S4 C73 1.757(3) .
N1 C2 1.389(4) .
N1 C12 1.418(4) .
N1 C17 1.474(4) .
N2 C15 1.131(5) .
N3 C16 1.137(5) .
N4 C26 1.388(4) .
N4 C36 1.426(4) .
N4 C41 1.464(4) .
N5 C39 1.131(5) .
N6 C40 1.134(5) .
N7 C50 1.379(4) .
N7 C60 1.412(4) .
N7 C65 1.466(4) .
N8 C63 1.123(5) .
N9 C64 1.142(5) .
N10 C74 1.389(4) .
N10 C84 1.413(5) .
N10 C89 1.465(4) .
N11 C87 1.135(6) .
N12 C88 1.136(5) .
C1 C6 1.370(4) .
C1 C2 1.412(4) .
C2 C3 1.399(4) .
C3 C4 1.366(4) .
C3 H3 0.9300 .
C4 C5 1.402(4) .
C4 H4 0.9300 .
C5 C6 1.394(4) .
C5 C13 1.432(4) .
C6 H6 0.9300 .
C7 C8 1.381(5) .
C7 C12 1.391(4) .
C8 C9 1.374(5) .
C8 H8 0.9300 .
C9 C10 1.368(6) .
C9 H9 0.9300 .
C10 C11 1.378(5) .
C10 H10 0.9300 .
C11 C12 1.390(4) .
C11 H11 0.9300 .
C13 C14 1.360(5) .
C13 H13 0.9300 .
C14 C15 1.423(6) .
C14 C16 1.428(6) .
C17 C18 1.523(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.510(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.504(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C049 1.490(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 C23 1.471(6) .
C22 C049 1.499(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.464(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C30 1.373(4) .
C25 C26 1.407(4) .
C26 C27 1.394(5) .
C27 C28 1.364(5) .
C27 H27 0.9300 .
C28 C29 1.408(5) .
C28 H28 0.9300 .
C29 C30 1.392(4) .
C29 C37 1.429(5) .
C30 H30 0.9300 .
C31 C32 1.380(5) .
C31 C36 1.390(5) .
C32 C33 1.384(5) .
C32 H32 0.9300 .
C33 C34 1.371(6) .
C33 H33 0.9300 .
C34 C35 1.369(5) .
C34 H34 0.9300 .
C35 C36 1.403(5) .
C35 H35 0.9300 .
C37 C38 1.357(5) .
C37 H37 0.9300 .
C38 C39 1.416(6) .
C38 C40 1.435(6) .
C41 C42 1.510(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.516(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.505(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.504(5) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.501(5) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.485(5) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.494(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C54 1.369(4) .
C49 C50 1.414(5) .
C049 H04A 0.9700 .
C049 H04B 0.9700 .
C50 C51 1.406(5) .
C51 C52 1.362(5) .
C51 H51 0.9300 .
C52 C53 1.400(5) .
C52 H52 0.9300 .
C53 C54 1.402(4) .
C53 C61 1.440(5) .
C54 H54 0.9300 .
C55 C56 1.379(5) .
C55 C60 1.403(5) .
C56 C57 1.364(5) .
C56 H56 0.9300 .
C57 C58 1.375(6) .
C57 H57 0.9300 .
C58 C59 1.367(5) .
C58 H58 0.9300 .
C59 C60 1.388(5) .
C59 H59 0.9300 .
C61 C62 1.352(5) .
C61 H61 0.9300 .
C62 C63 1.423(6) .
C62 C64 1.425(6) .
C65 C66 1.520(4) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.527(5) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.478(5) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 C69 1.552(6) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.408(6) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.517(7) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.484(7) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 C78 1.374(4) .
C73 C74 1.404(4) .
C74 C75 1.407(5) .
C75 C76 1.364(5) .
C75 H75 0.9300 .
C76 C77 1.408(5) .
C76 H76 0.9300 .
C77 C78 1.400(4) .
C77 C85 1.433(5) .
C78 H78 0.9300 .
C79 C80 1.379(5) .
C79 C84 1.390(5) .
C80 C81 1.371(6) .
C80 H80 0.9300 .
C81 C82 1.372(7) .
C81 H81 0.9300 .
C82 C83 1.382(6) .
C82 H82 0.9300 .
C83 C84 1.392(5) .
C83 H83 0.9300 .
C85 C86 1.351(5) .
C85 H85 0.9300 .
C86 C87 1.410(6) .
C86 C88 1.431(6) .
C89 C90 1.513(4) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 C91 1.516(5) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C92 1.483(5) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.496(5) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.479(6) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 C95 1.513(7) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.246(9) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 N5 0.93 2.46 3.300(6) 150.0 2_666
C27 H27 N2 0.93 2.56 3.408(6) 152.7 2_666
C51 H51 N11 0.93 2.60 3.379(6) 142.0 2_666
C75 H75 N8 0.93 2.60 3.427(6) 148.9 2_666
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
C7 S1 C1 C6 -152.3(2) . . . .
C7 S1 C1 C2 34.4(3) . . . .
C12 N1 C2 C3 157.0(3) . . . .
C17 N1 C2 C3 -10.1(4) . . . .
C12 N1 C2 C1 -23.8(4) . . . .
C17 N1 C2 C1 169.1(2) . . . .
C6 C1 C2 N1 175.2(3) . . . .
S1 C1 C2 N1 -11.7(4) . . . .
C6 C1 C2 C3 -5.6(4) . . . .
S1 C1 C2 C3 167.6(2) . . . .
N1 C2 C3 C4 -177.5(3) . . . .
C1 C2 C3 C4 3.2(4) . . . .
C2 C3 C4 C5 0.8(5) . . . .
C3 C4 C5 C6 -2.6(4) . . . .
C3 C4 C5 C13 176.9(3) . . . .
C2 C1 C6 C5 4.0(4) . . . .
S1 C1 C6 C5 -169.2(2) . . . .
C4 C5 C6 C1 0.3(4) . . . .
C13 C5 C6 C1 -179.4(3) . . . .
C1 S1 C7 C8 155.2(3) . . . .
C1 S1 C7 C12 -31.2(3) . . . .
C12 C7 C8 C9 -1.1(6) . . . .
S1 C7 C8 C9 172.5(3) . . . .
C7 C8 C9 C10 1.4(6) . . . .
C8 C9 C10 C11 -0.1(7) . . . .
C9 C10 C11 C12 -1.5(6) . . . .
C10 C11 C12 C7 1.7(5) . . . .
C10 C11 C12 N1 -177.1(3) . . . .
C8 C7 C12 C11 -0.5(5) . . . .
S1 C7 C12 C11 -173.9(2) . . . .
C8 C7 C12 N1 178.4(3) . . . .
S1 C7 C12 N1 4.9(4) . . . .
C2 N1 C12 C11 -153.5(3) . . . .
C17 N1 C12 C11 13.6(4) . . . .
C2 N1 C12 C7 27.6(4) . . . .
C17 N1 C12 C7 -165.2(3) . . . .
C6 C5 C13 C14 179.4(3) . . . .
C4 C5 C13 C14 -0.1(6) . . . .
C5 C13 C14 C15 1.4(6) . . . .
C5 C13 C14 C16 -178.9(4) . . . .
C13 C14 C15 N2 -165(16) . . . .
C16 C14 C15 N2 16(16) . . . .
C13 C14 C16 N3 -7(85) . . . .
C15 C14 C16 N3 172(100) . . . .
C2 N1 C17 C18 82.2(4) . . . .
C12 N1 C17 C18 -85.4(3) . . . .
N1 C17 C18 C19 175.2(3) . . . .
C17 C18 C19 C20 176.0(3) . . . .
C18 C19 C20 C049 -178.6(3) . . . .
C049 C22 C23 C24 177.0(5) . . . .
C31 S2 C25 C30 149.5(3) . . . .
C31 S2 C25 C26 -36.7(3) . . . .
C36 N4 C26 C27 -146.0(3) . . . .
C41 N4 C26 C27 16.9(4) . . . .
C36 N4 C26 C25 34.4(4) . . . .
C41 N4 C26 C25 -162.7(3) . . . .
C30 C25 C26 N4 -178.0(3) . . . .
S2 C25 C26 N4 8.3(4) . . . .
C30 C25 C26 C27 2.4(4) . . . .
S2 C25 C26 C27 -171.3(2) . . . .
N4 C26 C27 C28 -178.9(3) . . . .
C25 C26 C27 C28 0.7(5) . . . .
C26 C27 C28 C29 -2.6(5) . . . .
C27 C28 C29 C30 1.5(5) . . . .
C27 C28 C29 C37 -178.5(3) . . . .
C26 C25 C30 C29 -3.6(5) . . . .
S2 C25 C30 C29 170.1(2) . . . .
C28 C29 C30 C25 1.6(4) . . . .
C37 C29 C30 C25 -178.4(3) . . . .
C25 S2 C31 C32 -150.3(3) . . . .
C25 S2 C31 C36 32.2(3) . . . .
C36 C31 C32 C33 1.4(5) . . . .
S2 C31 C32 C33 -176.1(3) . . . .
C31 C32 C33 C34 -3.2(6) . . . .
C32 C33 C34 C35 1.8(6) . . . .
C33 C34 C35 C36 1.6(6) . . . .
C32 C31 C36 C35 1.9(5) . . . .
S2 C31 C36 C35 179.4(2) . . . .
C32 C31 C36 N4 -177.0(3) . . . .
S2 C31 C36 N4 0.5(4) . . . .
C34 C35 C36 C31 -3.4(5) . . . .
C34 C35 C36 N4 175.5(3) . . . .
C26 N4 C36 C31 -39.5(4) . . . .
C41 N4 C36 C31 157.5(3) . . . .
C26 N4 C36 C35 141.7(3) . . . .
C41 N4 C36 C35 -21.4(5) . . . .
C30 C29 C37 C38 175.2(3) . . . .
C28 C29 C37 C38 -4.8(6) . . . .
C29 C37 C38 C39 -2.4(6) . . . .
C29 C37 C38 C40 178.6(3) . . . .
C37 C38 C39 N5 -161(24) . . . .
C40 C38 C39 N5 18(24) . . . .
C37 C38 C40 N6 -69(72) . . . .
C39 C38 C40 N6 112(72) . . . .
C26 N4 C41 C42 64.5(4) . . . .
C36 N4 C41 C42 -132.6(3) . . . .
N4 C41 C42 C43 175.5(3) . . . .
C41 C42 C43 C44 178.7(3) . . . .
C42 C43 C44 C45 179.3(3) . . . .
C43 C44 C45 C46 179.0(3) . . . .
C44 C45 C46 C47 179.9(4) . . . .
C45 C46 C47 C48 -177.7(4) . . . .
C55 S3 C49 C54 -160.2(3) . . . .
C55 S3 C49 C50 27.3(3) . . . .
C19 C20 C049 C22 177.4(4) . . . .
C23 C22 C049 C20 -176.0(4) . . . .
C60 N7 C50 C51 163.4(3) . . . .
C65 N7 C50 C51 -10.9(4) . . . .
C60 N7 C50 C49 -16.5(5) . . . .
C65 N7 C50 C49 169.2(3) . . . .
C54 C49 C50 N7 176.2(3) . . . .
S3 C49 C50 N7 -11.5(4) . . . .
C54 C49 C50 C51 -3.7(5) . . . .
S3 C49 C50 C51 168.6(2) . . . .
N7 C50 C51 C52 -179.4(3) . . . .
C49 C50 C51 C52 0.5(5) . . . .
C50 C51 C52 C53 2.1(5) . . . .
C51 C52 C53 C54 -1.4(5) . . . .
C51 C52 C53 C61 178.7(3) . . . .
C50 C49 C54 C53 4.5(5) . . . .
S3 C49 C54 C53 -168.0(2) . . . .
C52 C53 C54 C49 -1.9(5) . . . .
C61 C53 C54 C49 177.9(3) . . . .
C49 S3 C55 C56 160.0(3) . . . .
C49 S3 C55 C60 -22.9(3) . . . .
C60 C55 C56 C57 -0.4(6) . . . .
S3 C55 C56 C57 176.7(3) . . . .
C55 C56 C57 C58 0.5(6) . . . .
C56 C57 C58 C59 0.8(7) . . . .
C57 C58 C59 C60 -2.2(7) . . . .
C58 C59 C60 C55 2.2(5) . . . .
C58 C59 C60 N7 -177.9(4) . . . .
C56 C55 C60 C59 -0.9(5) . . . .
S3 C55 C60 C59 -177.9(3) . . . .
C56 C55 C60 N7 179.2(3) . . . .
S3 C55 C60 N7 2.2(4) . . . .
C50 N7 C60 C59 -158.4(3) . . . .
C65 N7 C60 C59 15.9(4) . . . .
C50 N7 C60 C55 21.5(5) . . . .
C65 N7 C60 C55 -164.2(3) . . . .
C52 C53 C61 C62 12.4(6) . . . .
C54 C53 C61 C62 -167.4(3) . . . .
C53 C61 C62 C63 2.3(6) . . . .
C53 C61 C62 C64 -178.4(4) . . . .
C61 C62 C63 N8 176(100) . . . .
C64 C62 C63 N8 -3(13) . . . .
C61 C62 C64 N9 136(20) . . . .
C63 C62 C64 N9 -44(20) . . . .
C50 N7 C65 C66 84.4(4) . . . .
C60 N7 C65 C66 -90.2(4) . . . .
N7 C65 C66 C67 178.9(3) . . . .
C65 C66 C67 C68 168.4(4) . . . .
C66 C67 C68 C69 -173.6(4) . . . .
C67 C68 C69 C70 179.1(5) . . . .
C68 C69 C70 C71 -179.1(5) . . . .
C69 C70 C71 C72 71.5(7) . . . .
C79 S4 C73 C78 -155.4(3) . . . .
C79 S4 C73 C74 31.6(3) . . . .
C84 N10 C74 C73 -17.7(4) . . . .
C89 N10 C74 C73 172.3(3) . . . .
C84 N10 C74 C75 161.9(3) . . . .
C89 N10 C74 C75 -8.1(4) . . . .
C78 C73 C74 N10 173.2(3) . . . .
S4 C73 C74 N10 -14.0(4) . . . .
C78 C73 C74 C75 -6.4(4) . . . .
S4 C73 C74 C75 166.4(2) . . . .
N10 C74 C75 C76 -175.7(3) . . . .
C73 C74 C75 C76 3.9(5) . . . .
C74 C75 C76 C77 0.8(5) . . . .
C75 C76 C77 C78 -3.0(5) . . . .
C75 C76 C77 C85 174.3(3) . . . .
C74 C73 C78 C77 4.4(5) . . . .
S4 C73 C78 C77 -168.6(2) . . . .
C76 C77 C78 C73 0.4(5) . . . .
C85 C77 C78 C73 -177.0(3) . . . .
C73 S4 C79 C80 156.8(3) . . . .
C73 S4 C79 C84 -25.9(3) . . . .
C84 C79 C80 C81 -1.5(6) . . . .
S4 C79 C80 C81 175.9(4) . . . .
C79 C80 C81 C82 2.2(7) . . . .
C80 C81 C82 C83 -1.1(8) . . . .
C81 C82 C83 C84 -0.7(7) . . . .
C80 C79 C84 C83 -0.3(5) . . . .
S4 C79 C84 C83 -177.6(3) . . . .
C80 C79 C84 N10 179.4(3) . . . .
S4 C79 C84 N10 2.1(5) . . . .
C82 C83 C84 C79 1.4(6) . . . .
C82 C83 C84 N10 -178.3(4) . . . .
C74 N10 C84 C79 24.2(5) . . . .
C89 N10 C84 C79 -165.8(3) . . . .
C74 N10 C84 C83 -156.1(3) . . . .
C89 N10 C84 C83 13.9(4) . . . .
C78 C77 C85 C86 -173.5(3) . . . .
C76 C77 C85 C86 9.3(6) . . . .
C77 C85 C86 C87 3.6(7) . . . .
C77 C85 C86 C88 -177.2(3) . . . .
C85 C86 C87 N11 131(16) . . . .
C88 C86 C87 N11 -48(17) . . . .
C85 C86 C88 N12 150(38) . . . .
C87 C86 C88 N12 -31(38) . . . .
C74 N10 C89 C90 82.6(4) . . . .
C84 N10 C89 C90 -87.8(4) . . . .
N10 C89 C90 C91 178.5(3) . . . .
C89 C90 C91 C92 171.3(3) . . . .
C90 C91 C92 C93 -179.3(4) . . . .
C91 C92 C93 C94 -179.6(4) . . . .
C92 C93 C94 C95 179.9(6) . . . .
C93 C94 C95 C96 93.0(10) . . . .
