#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:50:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236598.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_7236598
loop_
_publ_author_name
'Takahashi, Kohtaro'
'Kumagai, Daichi'
'Yamada, Naoya'
'Kuzuhara, Daiki'
'Yamaguchi, Yuji'
'Aratani, Naoki'
'Koganezawa, Tomoyuki'
'Koshika, Sota'
'Yoshimoto, Noriyuki'
'Masuo, Sadahiro'
'Suzuki, Mitsuharu'
'Nakayama, Ken-ichi'
'Yamada, Hiroko'
_publ_section_title
;
 Side-chain engineering in a thermal precursor approach for efficient
 photocurrent generation
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              14003
_journal_paper_doi               10.1039/C7TA04162D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C108 H114 N8 O4 S4, 4.5(C2 H4 Cl2)'
_chemical_formula_sum            'C117 H132 Cl9 N8 O4 S4'
_chemical_formula_weight         2161.59
_chemical_name_common            C6-DPP-CP
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-11 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.590(8)
_cell_angle_beta                 100.966(9)
_cell_angle_gamma                109.185(7)
_cell_formula_units_Z            2
_cell_length_a                   17.452(10)
_cell_length_b                   17.834(10)
_cell_length_c                   20.187(11)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.22
_cell_volume                     5400(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.1491
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23951
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        23.500
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_min         1.301
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prism
_exptl_crystal_F_000             2278
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloroethane, hexane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         15747
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1093
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7314
_reflns_number_total             15747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta04162d2.cif
_cod_data_source_block           40331KT_0m
_cod_database_code               7236598
_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.
;
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.982
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
C1 C 1.1064(5) 0.4067(5) 0.9236(4) 0.040(2) Uani 1 1 d . .
C2 C 1.1834(5) 0.4866(5) 0.9576(4) 0.042(2) Uani 1 1 d . .
C3 C 1.1756(5) 0.5337(5) 1.0170(4) 0.038(2) Uani 1 1 d . .
C4 C 1.0959(5) 0.4837(5) 1.0247(4) 0.037(2) Uani 1 1 d . .
C5 C 1.0659(5) 0.5048(5) 1.0840(4) 0.036(2) Uani 1 1 d . .
C6 C 0.9950(5) 0.4498(5) 1.0945(4) 0.038(2) Uani 1 1 d . .
C7 C 0.9671(6) 0.4584(5) 1.1562(5) 0.049(2) Uani 1 1 d . .
C8 C 0.9063(6) 0.3814(5) 1.1465(5) 0.046(2) Uani 1 1 d . .
C9 C 0.8920(5) 0.3241(5) 1.0763(4) 0.041(2) Uani 1 1 d . .
C10 C 0.8336(5) 0.2367(5) 1.0456(4) 0.039(2) Uani 1 1 d . .
H1 H 0.8041 0.2169 1.0763 0.047 Uiso 1 1 calc R U
C11 C 0.8140(5) 0.1770(5) 0.9776(4) 0.0359(19) Uani 1 1 d . .
C12 C 0.7516(5) 0.0894(5) 0.9538(4) 0.0330(19) Uani 1 1 d . U
C13 C 0.7450(5) 0.0507(5) 0.8842(4) 0.037(2) Uani 1 1 d . .
C14 C 0.8058(5) 0.1129(5) 0.8655(4) 0.0332(19) Uani 1 1 d . .
C15 C 0.8253(5) 0.0976(5) 0.7990(4) 0.0333(19) Uani 1 1 d . .
C16 C 0.8970(5) 0.1526(5) 0.7879(4) 0.037(2) Uani 1 1 d . .
C17 C 0.9301(5) 0.1390(5) 0.7282(4) 0.040(2) Uani 1 1 d . .
C18 C 1.0067(5) 0.2078(5) 0.7478(5) 0.046(2) Uani 1 1 d . .
C19 C 1.0216(5) 0.2661(5) 0.8186(4) 0.041(2) Uani 1 1 d . .
C20 C 1.0910(5) 0.3442(5) 0.8573(4) 0.042(2) Uani 1 1 d . .
H2 H 1.1344 0.3567 0.8349 0.050 Uiso 1 1 calc R U
N1 N 1.0556(4) 0.4062(4) 0.9665(3) 0.0376(16) Uani 1 1 d . .
N2 N 0.9447(4) 0.3669(4) 1.0461(3) 0.0371(16) Uani 1 1 d . .
H3 H 0.9468 0.3450 1.0019 0.045 Uiso 1 1 calc R U
N3 N 0.8455(4) 0.1901(4) 0.9231(3) 0.0371(16) Uani 1 1 d . .
N4 N 0.9542(4) 0.2311(4) 0.8416(3) 0.0372(16) Uani 1 1 d . .
H4 H 0.9480 0.2548 0.8839 0.045 Uiso 1 1 calc R U
C21 C 1.2711(6) 0.5187(5) 0.9468(5) 0.049(2) Uani 1 1 d . .
H130 H 1.2737 0.4816 0.9004 0.058 Uiso 1 1 calc R U
C22 C 1.2924(5) 0.6094(5) 0.9530(5) 0.047(2) Uani 1 1 d . .
H5 H 1.3091 0.6299 0.9172 0.056 Uiso 1 1 calc R U
C23 C 1.2860(5) 0.6586(6) 1.0127(5) 0.053(2) Uani 1 1 d . .
H6 H 1.2989 0.7177 1.0236 0.063 Uiso 1 1 calc R U
C24 C 1.2562(5) 0.6132(5) 1.0627(5) 0.049(2) Uani 1 1 d . .
H131 H 1.2481 0.6514 1.1054 0.058 Uiso 1 1 calc R U
C25 C 1.3247(5) 0.5787(6) 1.0861(5) 0.051(2) Uani 1 1 d . .
C26 C 1.3326(6) 0.5227(6) 1.0168(4) 0.050(2) Uani 1 1 d . .
H7 H 1.3187 0.4641 1.0164 0.060 Uiso 1 1 calc R U
H8 H 1.3923 0.5463 1.0163 0.060 Uiso 1 1 calc R U
C27 C 1.2947(6) 0.5265(6) 1.1322(5) 0.055(3) Uani 1 1 d . .
H9 H 1.2432 0.4746 1.1016 0.082 Uiso 1 1 calc R U
H10 H 1.2818 0.5612 1.1722 0.082 Uiso 1 1 calc R U
H11 H 1.3400 0.5105 1.1521 0.082 Uiso 1 1 calc R U
C28 C 1.4123(6) 0.6562(6) 1.1336(5) 0.055(2) Uani 1 1 d . .
H12 H 1.4556 0.6346 1.1465 0.082 Uiso 1 1 calc R U
H13 H 1.4058 0.6903 1.1781 0.082 Uiso 1 1 calc R U
H14 H 1.4302 0.6920 1.1059 0.082 Uiso 1 1 calc R U
C29 C 0.9965(6) 0.5252(6) 1.2330(5) 0.062(3) Uani 1 1 d . .
H132 H 1.0370 0.5830 1.2385 0.075 Uiso 1 1 calc R U
C30 C 0.9154(8) 0.5257(7) 1.2504(5) 0.076(3) Uani 1 1 d . .
H15 H 0.9073 0.5771 1.2672 0.092 Uiso 1 1 calc R U
C31 C 0.8571(8) 0.4508(7) 1.2407(5) 0.074(3) Uani 1 1 d . .
H16 H 0.8052 0.4443 1.2515 0.089 Uiso 1 1 calc R U
C32 C 0.8800(7) 0.3777(6) 1.2112(5) 0.065(3) Uani 1 1 d . .
H133 H 0.8332 0.3213 1.2011 0.078 Uiso 1 1 calc R U
C33 C 0.9651(7) 0.3954(7) 1.2690(5) 0.075(3) Uani 1 1 d . .
H17 H 0.9837 0.3486 1.2518 0.089 Uiso 1 1 calc R U
H18 H 0.9544 0.3966 1.3157 0.089 Uiso 1 1 calc R U
C34 C 1.0384(8) 0.4839(7) 1.2817(5) 0.078(3) Uani 1 1 d . .
C35 C 1.0679(8) 0.5436(7) 1.3620(6) 0.099(4) Uani 1 1 d . .
H19 H 1.0901 0.5172 1.3930 0.149 Uiso 1 1 calc R U
H20 H 1.0194 0.5533 1.3745 0.149 Uiso 1 1 calc R U
H21 H 1.1129 0.5985 1.3697 0.149 Uiso 1 1 calc R U
C36 C 1.1146(7) 0.4697(8) 1.2619(6) 0.086(4) Uani 1 1 d . .
H22 H 1.1581 0.5246 1.2676 0.129 Uiso 1 1 calc R U
H23 H 1.0953 0.4298 1.2113 0.129 Uiso 1 1 calc R U
H24 H 1.1391 0.4459 1.2942 0.129 Uiso 1 1 calc R U
C37 C 0.7078(5) 0.0334(5) 0.9887(4) 0.043(2) Uani 1 1 d . .
H134 H 0.7123 0.0652 1.0398 0.051 Uiso 1 1 calc R U
C38 C 0.6149(6) -0.0196(5) 0.9382(5) 0.049(2) Uani 1 1 d . .
H25 H 0.5669 -0.0239 0.9550 0.058 Uiso 1 1 calc R U
C39 C 0.6080(5) -0.0577(5) 0.8708(5) 0.046(2) Uani 1 1 d . .
H26 H 0.5541 -0.0911 0.8341 0.055 Uiso 1 1 calc R U
C40 C 0.6907(5) -0.0455(5) 0.8545(4) 0.038(2) Uani 1 1 d . .
H135 H 0.6821 -0.0738 0.8016 0.045 Uiso 1 1 calc R U
C41 C 0.7401(6) -0.0791(6) 0.9028(5) 0.051(2) Uani 1 1 d . .
C42 C 0.7470(6) -0.0342(6) 0.9821(5) 0.058(3) Uani 1 1 d . .
H27 H 0.8078 -0.0057 1.0125 0.070 Uiso 1 1 calc R U
H28 H 0.7165 -0.0773 1.0005 0.070 Uiso 1 1 calc R U
C43 C 0.6881(7) -0.1774(5) 0.8772(5) 0.061(3) Uani 1 1 d . .
H29 H 0.6818 -0.2050 0.8258 0.091 Uiso 1 1 calc R U
H30 H 0.6314 -0.1884 0.8831 0.091 Uiso 1 1 calc R U
H31 H 0.7182 -0.2005 0.9065 0.091 Uiso 1 1 calc R U
C44 C 0.8260(7) -0.0638(6) 0.8936(5) 0.062(3) Uani 1 1 d . .
H32 H 0.8193 -0.0974 0.8435 0.093 Uiso 1 1 calc R U
H33 H 0.8581 -0.0811 0.9274 0.093 Uiso 1 1 calc R U
H34 H 0.8571 -0.0028 0.9040 0.093 Uiso 1 1 calc R U
C45 C 0.9078(5) 0.0753(6) 0.6554(5) 0.047(2) Uani 1 1 d . .
H136 H 0.8492 0.0291 0.6398 0.057 Uiso 1 1 calc R U
C46 C 0.9176(6) 0.1215(6) 0.6041(5) 0.061(3) Uani 1 1 d . .
H35 H 0.8730 0.1047 0.5607 0.073 Uiso 1 1 calc R U
C47 C 0.9896(6) 0.1850(6) 0.6218(5) 0.058(3) Uani 1 1 d . .
H36 H 1.0023 0.2183 0.5929 0.070 Uiso 1 1 calc R U
C48 C 1.0527(6) 0.2019(6) 0.6936(5) 0.053(2) Uani 1 1 d . .
H137 H 1.1069 0.2537 0.7084 0.064 Uiso 1 1 calc R U
C49 C 1.0670(6) 0.1175(6) 0.6808(5) 0.059(3) Uani 1 1 d . .
H37 H 1.1061 0.1226 0.7259 0.070 Uiso 1 1 calc R U
H38 H 1.0940 0.1087 0.6420 0.070 Uiso 1 1 calc R U
C50 C 0.9800(6) 0.0385(6) 0.6581(6) 0.063(3) Uani 1 1 d . .
C51 C 0.9771(7) -0.0035(7) 0.7124(7) 0.076(3) Uani 1 1 d . .
H39 H 0.9187 -0.0452 0.7011 0.114 Uiso 1 1 calc R U
H40 H 0.9950 0.0400 0.7614 0.114 Uiso 1 1 calc R U
H41 H 1.0157 -0.0328 0.7105 0.114 Uiso 1 1 calc R U
C52 C 0.9639(7) -0.0245(7) 0.5848(6) 0.081(4) Uani 1 1 d . .
H42 H 1.0076 -0.0477 0.5870 0.121 Uiso 1 1 calc R U
H43 H 0.9661 0.0039 0.5498 0.121 Uiso 1 1 calc R U
H44 H 0.9073 -0.0713 0.5695 0.121 Uiso 1 1 calc R U
C53 C 1.1142(5) 0.5863(5) 1.1412(5) 0.042(2) Uani 1 1 d . .
C54 C 1.1551(5) 0.6538(5) 1.1928(5) 0.044(2) Uani 1 1 d . .
C55 C 1.2021(5) 0.7283(5) 1.2548(4) 0.043(2) Uani 1 1 d . .
C56 C 1.1811(5) 0.7551(5) 1.3168(5) 0.045(2) Uani 1 1 d . .
H45 H 1.1299 0.7237 1.3241 0.054 Uiso 1 1 calc R U
C57 C 1.2438(5) 0.8346(5) 1.3689(5) 0.042(2) Uani 1 1 d . .
H46 H 1.2388 0.8627 1.4145 0.051 Uiso 1 1 calc R U
C58 C 1.3128(5) 0.8669(5) 1.3462(4) 0.038(2) Uani 1 1 d . .
S1 S 1.30036(13) 0.79918(13) 1.26085(11) 0.0418(6) Uani 1 1 d . .
C59 C 1.3829(5) 0.9482(5) 1.3900(4) 0.0329(18) Uani 1 1 d . .
C60 C 1.3904(5) 1.0071(5) 1.4545(4) 0.0348(19) Uani 1 1 d . .
C61 C 1.4697(5) 1.0795(5) 1.4799(4) 0.0340(19) Uani 1 1 d . .
C62 C 1.5146(6) 1.0636(5) 1.4287(4) 0.040(2) Uani 1 1 d . .
O1 O 1.5841(4) 1.1040(3) 1.4228(3) 0.0402(14) Uani 1 1 d . .
N5 N 1.4575(4) 0.9814(4) 1.3738(3) 0.0343(16) Uani 1 1 d . .
C63 C 1.4843(5) 0.9440(5) 1.3143(4) 0.042(2) Uani 1 1 d . .
H47 H 1.4616 0.8813 1.3012 0.050 Uiso 1 1 calc R U
H48 H 1.5475 0.9664 1.3305 0.050 Uiso 1 1 calc R U
C64 C 1.4547(6) 0.9626(6) 1.2458(4) 0.046(2) Uani 1 1 d . .
H49 H 1.3920 0.9450 1.2320 0.055 Uiso 1 1 calc R U
H50 H 1.4818 1.0250 1.2574 0.055 Uiso 1 1 calc R U
C65 C 1.4767(7) 0.9164(6) 1.1828(5) 0.063(3) Uani 1 1 d . .
H51 H 1.4506 0.9254 1.1393 0.075 Uiso 1 1 calc R U
H52 H 1.4509 0.8542 1.1726 0.075 Uiso 1 1 calc R U
C66 C 1.5707(8) 0.9439(9) 1.1941(6) 0.085(4) Uani 1 1 d . .
H53 H 1.5975 0.9344 1.2370 0.102 Uiso 1 1 calc R U
H54 H 1.5973 1.0058 1.2036 0.102 Uiso 1 1 calc R U
C67 C 1.5865(11) 0.8923(13) 1.1257(7) 0.137(7) Uani 1 1 d . .
H55 H 1.5496 0.8308 1.1108 0.164 Uiso 1 1 calc R U
H56 H 1.5684 0.9103 1.0855 0.164 Uiso 1 1 calc R U
C68 C 1.6684(12) 0.9007(12) 1.1339(9) 0.139(6) Uani 1 1 d . .
H57 H 1.7043 0.9592 1.1402 0.208 Uiso 1 1 calc R U
H58 H 1.6704 0.8600 1.0905 0.208 Uiso 1 1 calc R U
H59 H 1.6895 0.8891 1.1768 0.208 Uiso 1 1 calc R U
C69 C 1.3450(6) 1.0246(6) 1.5058(5) 0.044(2) Uani 1 1 d . .
O2 O 1.2756(4) 0.9836(4) 1.5114(3) 0.0496(15) Uani 1 1 d . .
N6 N 1.3997(4) 1.1063(4) 1.5586(3) 0.0402(17) Uani 1 1 d . .
C70 C 1.3763(5) 1.1404(6) 1.6226(5) 0.049(2) Uani 1 1 d . .
H60 H 1.4290 1.1796 1.6638 0.059 Uiso 1 1 calc R U
H61 H 1.3452 1.0926 1.6361 0.059 Uiso 1 1 calc R U
C71 C 1.3215(6) 1.1877(6) 1.6106(5) 0.051(2) Uani 1 1 d . .
H62 H 1.2737 1.1519 1.5647 0.061 Uiso 1 1 calc R U
H63 H 1.3559 1.2409 1.6052 0.061 Uiso 1 1 calc R U
C72 C 1.2854(6) 1.2107(6) 1.6727(5) 0.059(3) Uani 1 1 d . .
H64 H 1.2517 1.1572 1.6780 0.071 Uiso 1 1 calc R U
H65 H 1.2458 1.2369 1.6595 0.071 Uiso 1 1 calc R U
C73 C 1.3516(6) 1.2718(7) 1.7460(5) 0.070(3) Uani 1 1 d . .
H66 H 1.3845 1.3265 1.7422 0.084 Uiso 1 1 calc R U
H67 H 1.3921 1.2467 1.7599 0.084 Uiso 1 1 calc R U
C74 C 1.3067(7) 1.2894(7) 1.8071(5) 0.074(3) Uani 1 1 d . .
H68 H 1.2669 1.3151 1.7930 0.089 Uiso 1 1 calc R U
H69 H 1.2724 1.2340 1.8093 0.089 Uiso 1 1 calc R U
C75 C 1.3676(9) 1.3467(9) 1.8801(7) 0.119(5) Uani 1 1 d . .
H138 H 1.3361 1.3549 1.9150 0.178 Uiso 1 1 calc R U
H139 H 1.4063 1.3211 1.8951 0.178 Uiso 1 1 calc R U
H140 H 1.4008 1.4022 1.8788 0.178 Uiso 1 1 calc R U
C76 C 1.4747(5) 1.1401(5) 1.5423(4) 0.0364(19) Uani 1 1 d . .
C77 C 1.5444(5) 1.2234(5) 1.5826(4) 0.0364(19) Uani 1 1 d . .
C78 C 1.6187(5) 1.2496(5) 1.5669(4) 0.041(2) Uani 1 1 d . .
H73 H 1.6312 1.2145 1.5291 0.050 Uiso 1 1 calc R U
C79 C 1.6764(5) 1.3357(5) 1.6132(4) 0.045(2) Uani 1 1 d . .
H74 H 1.7316 1.3637 1.6102 0.054 Uiso 1 1 calc R U
C80 C 1.6437(6) 1.3721(6) 1.6611(5) 0.053(2) Uani 1 1 d . .
H75 H 1.6731 1.4291 1.6960 0.063 Uiso 1 1 calc R U
S2 S 1.54285(14) 1.30527(14) 1.65328(11) 0.0477(6) Uani 1 1 d . .
C81 C 0.7712(5) 0.0185(5) 0.7407(4) 0.0340(19) Uani 1 1 d . .
C82 C 0.7242(5) -0.0485(5) 0.6928(4) 0.0360(19) Uani 1 1 d . .
C83 C 0.6683(5) -0.1296(5) 0.6392(4) 0.039(2) Uani 1 1 d . .
C84 C 0.6812(6) -0.1787(5) 0.5814(4) 0.047(2) Uani 1 1 d . .
H76 H 0.7326 -0.1610 0.5694 0.056 Uiso 1 1 calc R U
C85 C 0.6128(6) -0.2574(5) 0.5410(4) 0.044(2) Uani 1 1 d . .
H77 H 0.6130 -0.2990 0.4994 0.053 Uiso 1 1 calc R U
C86 C 0.5449(5) -0.2686(5) 0.5677(4) 0.039(2) Uani 1 1 d . .
S3 S 0.56827(13) -0.18126(12) 0.64504(10) 0.0392(6) Uani 1 1 d . .
C87 C 0.4661(5) -0.3440(5) 0.5356(4) 0.040(2) Uani 1 1 d . .
C88 C 0.4508(5) -0.4195(5) 0.4787(4) 0.040(2) Uani 1 1 d . .
C89 C 0.3660(5) -0.4783(5) 0.4607(4) 0.041(2) Uani 1 1 d . .
C90 C 0.3242(6) -0.4386(5) 0.5061(4) 0.041(2) Uani 1 1 d . .
O3 O 0.2535(4) -0.4620(4) 0.5112(3) 0.0571(17) Uani 1 1 d . .
N7 N 0.3909(4) -0.3556(4) 0.5518(3) 0.0427(17) Uani 1 1 d . .
C91 C 0.3697(5) -0.2959(5) 0.6027(4) 0.041(2) Uani 1 1 d . .
H78 H 0.3083 -0.3087 0.5834 0.049 Uiso 1 1 calc R U
H79 H 0.4030 -0.2371 0.6065 0.049 Uiso 1 1 calc R U
C92 C 0.3879(6) -0.2995(5) 0.6786(4) 0.045(2) Uani 1 1 d . .
H80 H 0.3531 -0.3577 0.6751 0.054 Uiso 1 1 calc R U
H81 H 0.4488 -0.2884 0.6973 0.054 Uiso 1 1 calc R U
C93 C 0.3683(6) -0.2354(6) 0.7317(4) 0.049(2) Uani 1 1 d . .
H82 H 0.3072 -0.2469 0.7134 0.058 Uiso 1 1 calc R U
H83 H 0.4025 -0.1771 0.7348 0.058 Uiso 1 1 calc R U
C94 C 0.3879(6) -0.2384(5) 0.8083(4) 0.048(2) Uani 1 1 d . .
H84 H 0.3498 -0.2950 0.8056 0.057 Uiso 1 1 calc R U
H85 H 0.4475 -0.2328 0.8242 0.057 Uiso 1 1 calc R U
C95 C 0.3772(6) -0.1699(6) 0.8648(4) 0.052(2) Uani 1 1 d . .
H86 H 0.3171 -0.1766 0.8501 0.062 Uiso 1 1 calc R U
H87 H 0.4139 -0.1131 0.8667 0.062 Uiso 1 1 calc R U
C96 C 0.3999(7) -0.1724(5) 0.9409(5) 0.059(3) Uani 1 1 d . .
H88 H 0.3626 -0.2277 0.9400 0.089 Uiso 1 1 calc R U
H89 H 0.3921 -0.1262 0.9753 0.089 Uiso 1 1 calc R U
H90 H 0.4596 -0.1648 0.9564 0.089 Uiso 1 1 calc R U
C97 C 0.4916(6) -0.4565(5) 0.4336(4) 0.044(2) Uani 1 1 d . .
O4 O 0.5638(4) -0.4327(4) 0.4266(3) 0.0497(15) Uani 1 1 d . .
N8 N 0.4265(5) -0.5395(4) 0.3883(3) 0.0451(18) Uani 1 1 d . .
C98 C 0.4454(6) -0.5930(5) 0.3275(4) 0.047(2) Uani 1 1 d . .
H91 H 0.4085 -0.6541 0.3142 0.056 Uiso 1 1 calc R U
H92 H 0.5056 -0.5854 0.3441 0.056 Uiso 1 1 calc R U
C99 C 0.4308(6) -0.5696(5) 0.2606(4) 0.049(2) Uani 1 1 d . .
H93 H 0.3685 -0.5935 0.2359 0.059 Uiso 1 1 calc R U
H94 H 0.4525 -0.5065 0.2769 0.059 Uiso 1 1 calc R U
C100 C 0.4723(6) -0.6007(7) 0.2067(5) 0.067(3) Uani 1 1 d . .
H95 H 0.4516 -0.6637 0.1912 0.080 Uiso 1 1 calc R U
H96 H 0.5348 -0.5758 0.2312 0.080 Uiso 1 1 calc R U
C101 C 0.4564(7) -0.5794(9) 0.1405(6) 0.084(4) Uani 1 1 d . .
H97 H 0.4698 -0.5173 0.1568 0.101 Uiso 1 1 calc R U
H98 H 0.3946 -0.6102 0.1135 0.101 Uiso 1 1 calc R U
C102 C 0.5049(8) -0.5992(9) 0.0872(7) 0.101(5) Uani 1 1 d . .
H99 H 0.4986 -0.5701 0.0528 0.121 Uiso 1 1 calc R U
H100 H 0.5664 -0.5760 0.1145 0.121 Uiso 1 1 calc R U
C103 C 0.4766(9) -0.6849(10) 0.0488(8) 0.118(5) Uani 1 1 d . .
H103 H 0.4204 -0.7055 0.0130 0.177 Uiso 1 1 calc R U
H104 H 0.4721 -0.7155 0.0822 0.177 Uiso 1 1 calc R U
H105 H 0.5171 -0.6951 0.0235 0.177 Uiso 1 1 calc R U
C104 C 0.3510(6) -0.5512(5) 0.4035(4) 0.042(2) Uani 1 1 d . .
C105 C 0.2714(6) -0.6266(5) 0.3663(4) 0.042(2) Uani 1 1 d . .
C106 C 0.1988(7) -0.6369(6) 0.3831(5) 0.067(3) Uani 1 1 d . .
H109 H 0.1947 -0.5939 0.4210 0.080 Uiso 1 1 calc R U
C107 C 0.1296(7) -0.7155(6) 0.3407(5) 0.068(3) Uani 1 1 d . .
H110 H 0.0743 -0.7311 0.3462 0.082 Uiso 1 1 calc R U
C108 C 0.1516(6) -0.7660(6) 0.2913(5) 0.060(3) Uani 1 1 d . .
H111 H 0.1139 -0.8221 0.2579 0.072 Uiso 1 1 calc R U
S4 S 0.25527(18) -0.71690(16) 0.29615(15) 0.0738(9) Uani 1 1 d . .
Cl1 Cl 0.81540(18) 0.25229(18) 0.49045(15) 0.0771(8) Uani 1 1 d . .
C109 C 0.7759(7) 0.1555(7) 0.4112(6) 0.068(3) Uani 1 1 d . .
H112 H 0.7275 0.1105 0.4151 0.081 Uiso 1 1 calc R U
H113 H 0.7554 0.1661 0.3670 0.081 Uiso 1 1 calc R U
C110 C 0.8429(7) 0.1280(7) 0.4061(6) 0.076(3) Uani 1 1 d . .
H114 H 0.8647 0.1198 0.4513 0.092 Uiso 1 1 calc R U
H115 H 0.8905 0.1727 0.4009 0.092 Uiso 1 1 calc R U
Cl2 Cl 0.8060(2) 0.02908(19) 0.32924(17) 0.0862(9) Uani 1 1 d . .
Cl3 Cl 0.8461(2) 0.7316(2) 0.46262(18) 0.0953(10) Uani 1 1 d . .
C111 C 0.7504(8) 0.6451(9) 0.4397(7) 0.097(4) Uani 1 1 d . .
H116 H 0.7472 0.6309 0.4833 0.116 Uiso 1 1 calc R U
H117 H 0.7032 0.6627 0.4266 0.116 Uiso 1 1 calc R U
C112 C 0.7357(12) 0.5659(9) 0.3786(9) 0.126(6) Uani 1 1 d . .
H118 H 0.6810 0.5205 0.3732 0.151 Uiso 1 1 calc R U
H119 H 0.7815 0.5471 0.3931 0.151 Uiso 1 1 calc R U
Cl4 Cl 0.7322(2) 0.5717(2) 0.2951(2) 0.1035(11) Uani 1 1 d . .
Cl5 Cl 0.8390(3) 0.1750(3) 0.2311(2) 0.1181(13) Uani 1 1 d . .
C113 C 0.8921(9) 0.1116(9) 0.1952(8) 0.097(4) Uani 1 1 d . .
H120 H 0.9320 0.1100 0.2363 0.116 Uiso 1 1 calc R U
H121 H 0.8491 0.0522 0.1667 0.116 Uiso 1 1 calc R U
C114 C 0.9378(8) 0.1394(7) 0.1510(6) 0.080(3) Uani 1 1 d . .
H122 H 0.9835 0.1972 0.1799 0.096 Uiso 1 1 calc R U
H123 H 0.8991 0.1435 0.1108 0.096 Uiso 1 1 calc R U
Cl6 Cl 0.9831(2) 0.0702(2) 0.1150(2) 0.1135(12) Uani 1 1 d . .
Cl7 Cl 0.1379(3) 0.2788(3) 1.1085(2) 0.1386(16) Uani 1 1 d . .
C115 C 0.0678(11) 0.2368(9) 1.0212(7) 0.115(5) Uani 1 1 d . .
H124 H 0.0094 0.2090 1.0231 0.138 Uiso 1 1 calc R U
H125 H 0.0694 0.2851 1.0058 0.138 Uiso 1 1 calc R U
C116 C 0.0818(13) 0.1744(16) 0.9643(11) 0.177(10) Uani 1 1 d . .
H126 H 0.0360 0.1564 0.9184 0.212 Uiso 1 1 calc R U
H127 H 0.0728 0.1233 0.9773 0.212 Uiso 1 1 calc R U
Cl8 Cl 0.1703(6) 0.1990(6) 0.9466(4) 0.243(4) Uani 1 1 d . .
Cl9 Cl 1.0258(3) 0.3888(3) 0.4729(3) 0.1410(17) Uani 1 1 d . .
C117 C 0.9601(11) 0.4718(14) 0.4751(9) 0.182(9) Uani 1 1 d . .
H128 H 0.9454 0.4822 0.4297 0.219 Uiso 1 1 calc R U
H129 H 0.9123 0.4599 0.4957 0.219 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'
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
N1 C1 C20 127.8(7) .
N1 C1 C2 109.1(7) .
C20 C1 C2 123.2(7) .
C3 C2 C1 107.9(7) .
C3 C2 C21 116.1(7) .
C1 C2 C21 135.1(7) .
C2 C3 C4 107.1(7) .
C2 C3 C24 113.1(7) .
C4 C3 C24 138.4(7) .
N1 C4 C5 123.4(7) .
N1 C4 C3 109.3(6) .
C5 C4 C3 127.0(7) .
C6 C5 C4 125.4(7) .
C6 C5 C53 116.5(7) .
C4 C5 C53 117.9(7) .
N2 C6 C5 123.5(7) .
N2 C6 C7 105.5(7) .
C5 C6 C7 130.3(7) .
C8 C7 C6 109.0(7) .
C8 C7 C29 113.5(8) .
C6 C7 C29 136.6(8) .
C7 C8 C9 107.2(8) .
C7 C8 C32 114.9(7) .
C9 C8 C32 137.6(8) .
N2 C9 C8 107.7(7) .
N2 C9 C10 127.5(7) .
C8 C9 C10 124.8(8) .
C11 C10 C9 128.9(8) .
C11 C10 H1 115.5 .
C9 C10 H1 115.5 .
N3 C11 C10 126.8(7) .
N3 C11 C12 110.8(6) .
C10 C11 C12 122.3(8) .
C13 C12 C11 106.4(7) .
C13 C12 C37 116.2(7) .
C11 C12 C37 136.5(7) .
C12 C13 C14 107.1(7) .
C12 C13 C40 112.4(7) .
C14 C13 C40 139.2(7) .
N3 C14 C15 123.4(7) .
N3 C14 C13 110.1(6) .
C15 C14 C13 126.5(7) .
C16 C15 C14 125.0(7) .
C16 C15 C81 117.8(7) .
C14 C15 C81 117.1(7) .
N4 C16 C15 122.3(7) .
N4 C16 C17 107.3(7) .
C15 C16 C17 130.1(7) .
C18 C17 C16 107.3(7) .
C18 C17 C45 113.2(7) .
C16 C17 C45 139.5(8) .
C17 C18 C19 108.6(7) .
C17 C18 C48 114.7(7) .
C19 C18 C48 136.7(8) .
N4 C19 C20 126.1(7) .
N4 C19 C18 107.3(7) .
C20 C19 C18 126.6(8) .
C1 C20 C19 129.6(8) .
C1 C20 H2 115.2 .
C19 C20 H2 115.2 .
C1 N1 C4 106.5(7) .
C9 N2 C6 110.4(7) .
C9 N2 H3 124.8 .
C6 N2 H3 124.8 .
C11 N3 C14 105.5(6) .
C19 N4 C16 109.5(6) .
C19 N4 H4 125.3 .
C16 N4 H4 125.3 .
C22 C21 C2 106.3(7) .
C22 C21 C26 106.5(7) .
C2 C21 C26 103.2(7) .
C22 C21 H130 113.4 .
C2 C21 H130 113.4 .
C26 C21 H130 113.4 .
C23 C22 C21 114.2(8) .
C23 C22 H5 122.9 .
C21 C22 H5 122.9 .
C22 C23 C24 115.0(8) .
C22 C23 H6 122.5 .
C24 C23 H6 122.5 .
C3 C24 C23 107.7(7) .
C3 C24 C25 104.8(7) .
C23 C24 C25 106.2(7) .
C3 C24 H131 112.6 .
C23 C24 H131 112.6 .
C25 C24 H131 112.6 .
C27 C25 C26 111.0(7) .
C27 C25 C28 108.7(7) .
C26 C25 C28 111.1(7) .
C27 C25 C24 108.6(7) .
C26 C25 C24 107.9(7) .
C28 C25 C24 109.5(7) .
C25 C26 C21 111.2(7) .
C25 C26 H7 109.4 .
C21 C26 H7 109.4 .
C25 C26 H8 109.4 .
C21 C26 H8 109.4 .
H7 C26 H8 108.0 .
C25 C27 H9 109.5 .
C25 C27 H10 109.5 .
H9 C27 H10 109.5 .
C25 C27 H11 109.5 .
H9 C27 H11 109.5 .
H10 C27 H11 109.5 .
C25 C28 H12 109.5 .
C25 C28 H13 109.5 .
H12 C28 H13 109.5 .
C25 C28 H14 109.5 .
H12 C28 H14 109.5 .
H13 C28 H14 109.5 .
C30 C29 C7 105.9(8) .
C30 C29 C34 108.1(9) .
C7 C29 C34 102.9(7) .
C30 C29 H132 113.0 .
C7 C29 H132 113.0 .
C34 C29 H132 113.0 .
C31 C30 C29 116.3(10) .
C31 C30 H15 121.8 .
C29 C30 H15 121.8 .
C30 C31 C32 113.9(10) .
C30 C31 H16 123.1 .
C32 C31 H16 123.1 .
C8 C32 C31 109.7(9) .
C8 C32 C33 103.4(9) .
C31 C32 C33 106.1(8) .
C8 C32 H133 112.4 .
C31 C32 H133 112.4 .
C33 C32 H133 112.4 .
C32 C33 C34 110.8(9) .
C32 C33 H17 109.5 .
C34 C33 H17 109.5 .
C32 C33 H18 109.5 .
C34 C33 H18 109.5 .
H17 C33 H18 108.1 .
C35 C34 C36 109.5(10) .
C35 C34 C33 109.5(9) .
C36 C34 C33 110.4(10) .
C35 C34 C29 108.4(10) .
C36 C34 C29 112.6(9) .
C33 C34 C29 106.3(9) .
C34 C35 H19 109.5 .
C34 C35 H20 109.5 .
H19 C35 H20 109.5 .
C34 C35 H21 109.5 .
H19 C35 H21 109.5 .
H20 C35 H21 109.5 .
C34 C36 H22 109.5 .
C34 C36 H23 109.5 .
H22 C36 H23 109.5 .
C34 C36 H24 109.5 .
H22 C36 H24 109.5 .
H23 C36 H24 109.5 .
C12 C37 C38 106.9(7) .
C12 C37 C42 105.2(7) .
C38 C37 C42 103.5(7) .
C12 C37 H134 113.4 .
C38 C37 H134 113.4 .
C42 C37 H134 113.4 .
C39 C38 C37 114.1(8) .
C39 C38 H25 122.9 .
C37 C38 H25 122.9 .
C38 C39 C40 115.6(8) .
C38 C39 H26 122.2 .
C40 C39 H26 122.2 .
C39 C40 C13 107.3(6) .
C39 C40 C41 107.2(7) .
C13 C40 C41 104.1(7) .
C39 C40 H135 112.6 .
C13 C40 H135 112.6 .
C41 C40 H135 112.6 .
C44 C41 C42 111.6(8) .
C44 C41 C40 110.6(7) .
C42 C41 C40 108.3(7) .
C44 C41 C43 108.5(8) .
C42 C41 C43 110.2(7) .
C40 C41 C43 107.6(8) .
C41 C42 C37 110.9(7) .
C41 C42 H27 109.5 .
C37 C42 H27 109.5 .
C41 C42 H28 109.5 .
C37 C42 H28 109.5 .
H27 C42 H28 108.1 .
C41 C43 H29 109.5 .
C41 C43 H30 109.5 .
H29 C43 H30 109.5 .
C41 C43 H31 109.5 .
H29 C43 H31 109.5 .
H30 C43 H31 109.5 .
C41 C44 H32 109.5 .
C41 C44 H33 109.5 .
H32 C44 H33 109.5 .
C41 C44 H34 109.5 .
H32 C44 H34 109.5 .
H33 C44 H34 109.5 .
C17 C45 C46 107.8(7) .
C17 C45 C50 106.3(7) .
C46 C45 C50 105.7(7) .
C17 C45 H136 112.2 .
C46 C45 H136 112.2 .
C50 C45 H136 112.2 .
C47 C46 C45 116.6(9) .
C47 C46 H35 121.7 .
C45 C46 H35 121.7 .
C46 C47 C48 113.7(9) .
C46 C47 H36 123.2 .
C48 C47 H36 123.2 .
C18 C48 C47 106.3(8) .
C18 C48 C49 106.6(8) .
C47 C48 C49 104.5(7) .
C18 C48 H137 112.9 .
C47 C48 H137 112.9 .
C49 C48 H137 112.9 .
C48 C49 C50 110.8(7) .
C48 C49 H37 109.5 .
C50 C49 H37 109.5 .
C48 C49 H38 109.5 .
C50 C49 H38 109.5 .
H37 C49 H38 108.1 .
C52 C50 C51 110.3(9) .
C52 C50 C49 110.1(8) .
C51 C50 C49 112.3(9) .
C52 C50 C45 109.8(9) .
C51 C50 C45 108.2(8) .
C49 C50 C45 106.1(7) .
C50 C51 H39 109.5 .
C50 C51 H40 109.5 .
H39 C51 H40 109.5 .
C50 C51 H41 109.5 .
H39 C51 H41 109.5 .
H40 C51 H41 109.5 .
C50 C52 H42 109.5 .
C50 C52 H43 109.5 .
H42 C52 H43 109.5 .
C50 C52 H44 109.5 .
H42 C52 H44 109.5 .
H43 C52 H44 109.5 .
C54 C53 C5 176.4(9) .
C53 C54 C55 176.4(10) .
C56 C55 C54 128.0(8) .
C56 C55 S1 111.3(6) .
C54 C55 S1 120.6(7) .
C55 C56 C57 112.9(8) .
C55 C56 H45 123.6 .
C57 C56 H45 123.6 .
C58 C57 C56 112.7(7) .
C58 C57 H46 123.6 .
C56 C57 H46 123.6 .
C57 C58 C59 121.9(7) .
C57 C58 S1 111.1(6) .
C59 C58 S1 127.0(6) .
C58 S1 C55 92.0(4) .
C60 C59 N5 106.7(6) .
C60 C59 C58 128.2(7) .
N5 C59 C58 125.1(7) .
C59 C60 C61 110.5(7) .
C59 C60 C69 142.7(8) .
C61 C60 C69 106.7(7) .
C76 C61 C60 110.1(7) .
C76 C61 C62 142.6(8) .
C60 C61 C62 107.2(7) .
O1 C62 C61 135.1(7) .
O1 C62 N5 120.5(7) .
C61 C62 N5 104.4(7) .
C59 N5 C62 111.2(6) .
C59 N5 C63 129.6(6) .
C62 N5 C63 119.1(7) .
N5 C63 C64 113.6(6) .
N5 C63 H47 108.9 .
C64 C63 H47 108.9 .
N5 C63 H48 108.9 .
C64 C63 H48 108.9 .
H47 C63 H48 107.7 .
C65 C64 C63 112.2(7) .
C65 C64 H49 109.2 .
C63 C64 H49 109.2 .
C65 C64 H50 109.2 .
C63 C64 H50 109.2 .
H49 C64 H50 107.9 .
C64 C65 C66 114.5(8) .
C64 C65 H51 108.6 .
C66 C65 H51 108.6 .
C64 C65 H52 108.6 .
C66 C65 H52 108.6 .
H51 C65 H52 107.6 .
C65 C66 C67 110.4(11) .
C65 C66 H53 109.6 .
C67 C66 H53 109.6 .
C65 C66 H54 109.6 .
C67 C66 H54 109.6 .
H53 C66 H54 108.1 .
C68 C67 C66 115.7(14) .
C68 C67 H55 108.4 .
C66 C67 H55 108.4 .
C68 C67 H56 108.4 .
C66 C67 H56 108.4 .
H55 C67 H56 107.4 .
C67 C68 H57 109.5 .
C67 C68 H58 109.5 .
H57 C68 H58 109.5 .
C67 C68 H59 109.5 .
H57 C68 H59 109.5 .
H58 C68 H59 109.5 .
O2 C69 N6 120.8(7) .
O2 C69 C60 134.1(8) .
N6 C69 C60 105.1(7) .
C76 N6 C69 111.1(6) .
C76 N6 C70 129.3(7) .
C69 N6 C70 119.3(7) .
N6 C70 C71 112.6(7) .
N6 C70 H60 109.1 .
C71 C70 H60 109.1 .
N6 C70 H61 109.1 .
C71 C70 H61 109.1 .
H60 C70 H61 107.8 .
C70 C71 C72 112.5(7) .
C70 C71 H62 109.1 .
C72 C71 H62 109.1 .
C70 C71 H63 109.1 .
C72 C71 H63 109.1 .
H62 C71 H63 107.8 .
C71 C72 C73 115.1(8) .
C71 C72 H64 108.5 .
C73 C72 H64 108.5 .
C71 C72 H65 108.5 .
C73 C72 H65 108.5 .
H64 C72 H65 107.5 .
C72 C73 C74 110.6(8) .
C72 C73 H66 109.5 .
C74 C73 H66 109.5 .
C72 C73 H67 109.5 .
C74 C73 H67 109.5 .
H66 C73 H67 108.1 .
C75 C74 C73 113.5(10) .
C75 C74 H68 108.9 .
C73 C74 H68 108.9 .
C75 C74 H69 108.9 .
C73 C74 H69 108.9 .
H68 C74 H69 107.7 .
C74 C75 H138 109.5 .
C74 C75 H139 109.5 .
H138 C75 H139 109.5 .
C74 C75 H140 109.5 .
H138 C75 H140 109.5 .
H139 C75 H140 109.5 .
C61 C76 N6 106.9(7) .
C61 C76 C77 126.2(7) .
N6 C76 C77 126.9(7) .
C78 C77 C76 123.7(7) .
C78 C77 S2 110.7(6) .
C76 C77 S2 125.4(6) .
C77 C78 C79 113.1(7) .
C77 C78 H73 123.5 .
C79 C78 H73 123.5 .
C80 C79 C78 112.1(8) .
C80 C79 H74 124.0 .
C78 C79 H74 124.0 .
C79 C80 S2 113.0(7) .
C79 C80 H75 123.5 .
S2 C80 H75 123.5 .
C80 S2 C77 91.1(4) .
C82 C81 C15 178.2(9) .
C81 C82 C83 176.9(9) .
C84 C83 C82 129.5(8) .
C84 C83 S3 110.8(6) .
C82 C83 S3 119.7(6) .
C83 C84 C85 114.2(8) .
C83 C84 H76 122.9 .
C85 C84 H76 122.9 .
C86 C85 C84 112.7(7) .
C86 C85 H77 123.6 .
C84 C85 H77 123.6 .
C85 C86 C87 123.8(7) .
C85 C86 S3 110.8(6) .
C87 C86 S3 125.4(6) .
C86 S3 C83 91.5(4) .
N7 C87 C88 106.8(7) .
N7 C87 C86 127.6(7) .
C88 C87 C86 125.5(8) .
C87 C88 C97 141.5(8) .
C87 C88 C89 109.2(7) .
C97 C88 C89 109.3(7) .
C104 C89 C88 108.7(7) .
C104 C89 C90 142.5(8) .
C88 C89 C90 108.7(7) .
O3 C90 N7 122.8(7) .
O3 C90 C89 133.8(8) .
N7 C90 C89 103.4(7) .
C87 N7 C90 111.9(6) .
C87 N7 C91 129.7(7) .
C90 N7 C91 118.3(7) .
N7 C91 C92 113.0(7) .
N7 C91 H78 109.0 .
C92 C91 H78 109.0 .
N7 C91 H79 109.0 .
C92 C91 H79 109.0 .
H78 C91 H79 107.8 .
C93 C92 C91 112.7(7) .
C93 C92 H80 109.0 .
C91 C92 H80 109.0 .
C93 C92 H81 109.0 .
C91 C92 H81 109.0 .
H80 C92 H81 107.8 .
C92 C93 C94 112.5(7) .
C92 C93 H82 109.1 .
C94 C93 H82 109.1 .
C92 C93 H83 109.1 .
C94 C93 H83 109.1 .
H82 C93 H83 107.8 .
C95 C94 C93 114.3(7) .
C95 C94 H84 108.7 .
C93 C94 H84 108.7 .
C95 C94 H85 108.7 .
C93 C94 H85 108.7 .
H84 C94 H85 107.6 .
C94 C95 C96 113.3(8) .
C94 C95 H86 108.9 .
C96 C95 H86 108.9 .
C94 C95 H87 108.9 .
C96 C95 H87 108.9 .
H86 C95 H87 107.7 .
C95 C96 H88 109.5 .
C95 C96 H89 109.5 .
H88 C96 H89 109.5 .
C95 C96 H90 109.5 .
H88 C96 H90 109.5 .
H89 C96 H90 109.5 .
O4 C97 C88 135.2(8) .
O4 C97 N8 121.3(8) .
C88 C97 N8 103.5(7) .
C104 N8 C97 111.5(7) .
C104 N8 C98 130.2(7) .
C97 N8 C98 117.6(7) .
N8 C98 C99 112.1(7) .
N8 C98 H91 109.2 .
C99 C98 H91 109.2 .
N8 C98 H92 109.2 .
C99 C98 H92 109.2 .
H91 C98 H92 107.9 .
C100 C99 C98 114.8(8) .
C100 C99 H93 108.6 .
C98 C99 H93 108.6 .
C100 C99 H94 108.6 .
C98 C99 H94 108.6 .
H93 C99 H94 107.5 .
C99 C100 C101 114.7(9) .
C99 C100 H95 108.6 .
C101 C100 H95 108.6 .
C99 C100 H96 108.6 .
C101 C100 H96 108.6 .
H95 C100 H96 107.6 .
C100 C101 C102 118.0(10) .
C100 C101 H97 107.8 .
C102 C101 H97 107.8 .
C100 C101 H98 107.8 .
C102 C101 H98 107.8 .
H97 C101 H98 107.1 .
C103 C102 C101 112.7(13) .
C103 C102 H99 109.1 .
C101 C102 H99 109.1 .
C103 C102 H100 109.1 .
C101 C102 H100 109.1 .
H99 C102 H100 107.8 .
C102 C103 H103 109.5 .
C102 C103 H104 109.5 .
H103 C103 H104 109.5 .
C102 C103 H105 109.5 .
H103 C103 H105 109.5 .
H104 C103 H105 109.5 .
N8 C104 C89 106.9(7) .
N8 C104 C105 126.0(7) .
C89 C104 C105 127.1(8) .
C106 C105 C104 124.7(8) .
C106 C105 S4 109.3(7) .
C104 C105 S4 126.0(7) .
C105 C106 C107 115.4(10) .
C105 C106 H109 122.3 .
C107 C106 H109 122.3 .
C108 C107 C106 111.2(10) .
C108 C107 H110 124.4 .
C106 C107 H110 124.4 .
C107 C108 S4 111.6(7) .
C107 C108 H111 124.2 .
S4 C108 H111 124.2 .
C108 S4 C105 92.5(4) .
C110 C109 Cl1 108.9(8) .
C110 C109 H112 109.9 .
Cl1 C109 H112 109.9 .
C110 C109 H113 109.9 .
Cl1 C109 H113 109.9 .
H112 C109 H113 108.3 .
C109 C110 Cl2 110.9(8) .
C109 C110 H114 109.5 .
Cl2 C110 H114 109.5 .
C109 C110 H115 109.5 .
Cl2 C110 H115 109.5 .
H114 C110 H115 108.1 .
C112 C111 Cl3 115.9(10) .
C112 C111 H116 108.3 .
Cl3 C111 H116 108.3 .
C112 C111 H117 108.3 .
Cl3 C111 H117 108.3 .
H116 C111 H117 107.4 .
C111 C112 Cl4 117.7(10) .
C111 C112 H118 107.9 .
Cl4 C112 H118 107.9 .
C111 C112 H119 107.9 .
Cl4 C112 H119 107.9 .
H118 C112 H119 107.2 .
C114 C113 Cl5 115.2(10) .
C114 C113 H120 108.5 .
Cl5 C113 H120 108.5 .
C114 C113 H121 108.5 .
Cl5 C113 H121 108.5 .
H120 C113 H121 107.5 .
C113 C114 Cl6 111.7(9) .
C113 C114 H122 109.3 .
Cl6 C114 H122 109.3 .
C113 C114 H123 109.3 .
Cl6 C114 H123 109.3 .
H122 C114 H123 107.9 .
C116 C115 Cl7 117.6(12) .
C116 C115 H124 107.9 .
Cl7 C115 H124 107.9 .
C116 C115 H125 107.9 .
Cl7 C115 H125 107.9 .
H124 C115 H125 107.2 .
C115 C116 Cl8 121.0(19) .
C115 C116 H126 107.1 .
Cl8 C116 H126 107.1 .
C115 C116 H127 107.1 .
Cl8 C116 H127 107.1 .
H126 C116 H127 106.8 .
C117 C117 Cl9 79(2) 2_766
C117 C117 H128 115.5 2_766
Cl9 C117 H128 115.5 .
C117 C117 H129 115.5 2_766
Cl9 C117 H129 115.5 .
H128 C117 H129 112.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.353(10) .
C1 C20 1.386(11) .
C1 C2 1.463(11) .
C2 C3 1.313(10) .
C2 C21 1.528(12) .
C3 C4 1.450(11) .
C3 C24 1.513(11) .
C4 N1 1.380(9) .
C4 C5 1.400(11) .
C5 C6 1.398(11) .
C5 C53 1.422(11) .
C6 N2 1.381(10) .
C6 C7 1.409(11) .
C7 C8 1.364(12) .
C7 C29 1.526(11) .
C8 C9 1.408(11) .
C8 C32 1.476(12) .
C9 N2 1.348(10) .
C9 C10 1.420(11) .
C10 C11 1.372(10) .
C10 H1 0.9500 .
C11 N3 1.365(10) .
C11 C12 1.453(11) .
C12 C13 1.340(10) .
C12 C37 1.478(11) .
C13 C14 1.454(11) .
C13 C40 1.527(11) .
C14 N3 1.371(9) .
C14 C15 1.420(10) .
C15 C16 1.415(11) .
C15 C81 1.422(11) .
C16 N4 1.391(10) .
C16 C17 1.428(11) .
C17 C18 1.376(11) .
C17 C45 1.463(11) .
C18 C19 1.423(11) .
C18 C48 1.474(12) .
C19 N4 1.371(10) .
C19 C20 1.389(11) .
C20 H2 0.9500 .
N2 H3 0.8800 .
N4 H4 0.8800 .
C21 C22 1.498(12) .
C21 C26 1.571(12) .
C21 H130 1.0000 .
C22 C23 1.320(12) .
C22 H5 0.9500 .
C23 C24 1.528(13) .
C23 H6 0.9500 .
C24 C25 1.569(12) .
C24 H131 1.0000 .
C25 C27 1.539(13) .
C25 C26 1.530(11) .
C25 C28 1.570(12) .
C26 H7 0.9900 .
C26 H8 0.9900 .
C27 H9 0.9800 .
C27 H10 0.9800 .
C27 H11 0.9800 .
C28 H12 0.9800 .
C28 H13 0.9800 .
C28 H14 0.9800 .
C29 C30 1.523(14) .
C29 C34 1.593(15) .
C29 H132 1.0000 .
C30 C31 1.318(14) .
C30 H15 0.9500 .
C31 C32 1.485(14) .
C31 H16 0.9500 .
C32 C33 1.578(15) .
C32 H133 1.0000 .
C33 C34 1.583(15) .
C33 H17 0.9900 .
C33 H18 0.9900 .
C34 C35 1.537(14) .
C34 C36 1.536(16) .
C35 H19 0.9800 .
C35 H20 0.9800 .
C35 H21 0.9800 .
C36 H22 0.9800 .
C36 H23 0.9800 .
C36 H24 0.9800 .
C37 C38 1.541(11) .
C37 C42 1.557(12) .
C37 H134 1.0000 .
C38 C39 1.298(11) .
C38 H25 0.9500 .
C39 C40 1.501(11) .
C39 H26 0.9500 .
C40 C41 1.551(12) .
C40 H135 1.0000 .
C41 C44 1.490(13) .
C41 C42 1.533(12) .
C41 C43 1.557(12) .
C42 H27 0.9900 .
C42 H28 0.9900 .
C43 H29 0.9800 .
C43 H30 0.9800 .
C43 H31 0.9800 .
C44 H32 0.9800 .
C44 H33 0.9800 .
C44 H34 0.9800 .
C45 C46 1.497(13) .
C45 C50 1.599(13) .
C45 H136 1.0000 .
C46 C47 1.285(13) .
C46 H35 0.9500 .
C47 C48 1.526(13) .
C47 H36 0.9500 .
C48 C49 1.564(12) .
C48 H137 1.0000 .
C49 C50 1.569(13) .
C49 H37 0.9900 .
C49 H38 0.9900 .
C50 C52 1.489(13) .
C50 C51 1.494(14) .
C51 H39 0.9800 .
C51 H40 0.9800 .
C51 H41 0.9800 .
C52 H42 0.9800 .
C52 H43 0.9800 .
C52 H44 0.9800 .
C53 C54 1.216(11) .
C54 C55 1.396(11) .
C55 C56 1.370(11) .
C55 S1 1.721(9) .
C56 C57 1.416(11) .
C56 H45 0.9500 .
C57 C58 1.375(11) .
C57 H46 0.9500 .
C58 C59 1.439(10) .
C58 S1 1.725(8) .
C59 C60 1.371(10) .
C59 N5 1.386(10) .
C60 C61 1.422(11) .
C60 C69 1.444(11) .
C61 C76 1.371(10) .
C61 C62 1.432(11) .
C62 O1 1.238(10) .
C62 N5 1.436(10) .
N5 C63 1.438(10) .
C63 C64 1.545(11) .
C63 H47 0.9900 .
C63 H48 0.9900 .
C64 C65 1.497(11) .
C64 H49 0.9900 .
C64 H50 0.9900 .
C65 C66 1.499(14) .
C65 H51 0.9900 .
C65 H52 0.9900 .
C66 C67 1.555(15) .
C66 H53 0.9900 .
C66 H54 0.9900 .
C67 C68 1.358(19) .
C67 H55 0.9900 .
C67 H56 0.9900 .
C68 H57 0.9800 .
C68 H58 0.9800 .
C68 H59 0.9800 .
C69 O2 1.238(10) .
C69 N6 1.408(10) .
N6 C76 1.395(10) .
N6 C70 1.456(10) .
C70 C71 1.499(11) .
C70 H60 0.9900 .
C70 H61 0.9900 .
C71 C72 1.522(12) .
C71 H62 0.9900 .
C71 H63 0.9900 .
C72 C73 1.520(13) .
C72 H64 0.9900 .
C72 H65 0.9900 .
C73 C74 1.596(14) .
C73 H66 0.9900 .
C73 H67 0.9900 .
C74 C75 1.475(15) .
C74 H68 0.9900 .
C74 H69 0.9900 .
C75 H138 0.9800 .
C75 H139 0.9800 .
C75 H140 0.9800 .
C76 C77 1.448(11) .
C77 C78 1.358(11) .
C77 S2 1.737(8) .
C78 C79 1.432(11) .
C78 H73 0.9500 .
C79 C80 1.334(11) .
C79 H74 0.9500 .
C80 S2 1.718(9) .
C80 H75 0.9500 .
C81 C82 1.195(10) .
C82 C83 1.412(11) .
C83 C84 1.351(11) .
C83 S3 1.731(8) .
C84 C85 1.392(11) .
C84 H76 0.9500 .
C85 C86 1.372(11) .
C85 H77 0.9500 .
C86 C87 1.438(11) .
C86 S3 1.726(7) .
C87 N7 1.377(10) .
C87 C88 1.403(11) .
C88 C97 1.408(12) .
C88 C89 1.408(11) .
C89 C104 1.377(11) .
C89 C90 1.447(11) .
C90 O3 1.202(9) .
C90 N7 1.441(10) .
N7 C91 1.451(10) .
C91 C92 1.529(11) .
C91 H78 0.9900 .
C91 H79 0.9900 .
C92 C93 1.505(11) .
C92 H80 0.9900 .
C92 H81 0.9900 .
C93 C94 1.540(12) .
C93 H82 0.9900 .
C93 H83 0.9900 .
C94 C95 1.505(11) .
C94 H84 0.9900 .
C94 H85 0.9900 .
C95 C96 1.529(13) .
C95 H86 0.9900 .
C95 H87 0.9900 .
C96 H88 0.9800 .
C96 H89 0.9800 .
C96 H90 0.9800 .
C97 O4 1.240(10) .
C97 N8 1.430(10) .
N8 C104 1.371(10) .
N8 C98 1.489(10) .
C98 C99 1.524(12) .
C98 H91 0.9900 .
C98 H92 0.9900 .
C99 C100 1.496(12) .
C99 H93 0.9900 .
C99 H94 0.9900 .
C100 C101 1.492(14) .
C100 H95 0.9900 .
C100 H96 0.9900 .
C101 C102 1.524(14) .
C101 H97 0.9900 .
C101 H98 0.9900 .
C102 C103 1.364(17) .
C102 H99 0.9900 .
C102 H100 0.9900 .
C103 H103 0.9800 .
C103 H104 0.9800 .
C103 H105 0.9800 .
C104 C105 1.450(11) .
C105 C106 1.341(13) .
C105 S4 1.710(8) .
C106 C107 1.402(13) .
C106 H109 0.9500 .
C107 C108 1.347(13) .
C107 H110 0.9500 .
C108 S4 1.701(10) .
C108 H111 0.9500 .
Cl1 C109 1.799(10) .
C109 C110 1.417(13) .
C109 H112 0.9900 .
C109 H113 0.9900 .
C110 Cl2 1.802(11) .
C110 H114 0.9900 .
C110 H115 0.9900 .
Cl3 C111 1.729(12) .
C111 C112 1.492(17) .
C111 H116 0.9900 .
C111 H117 0.9900 .
C112 Cl4 1.709(16) .
C112 H118 0.9900 .
C112 H119 0.9900 .
Cl5 C113 1.772(13) .
C113 C114 1.393(15) .
C113 H120 0.9900 .
C113 H121 0.9900 .
C114 Cl6 1.738(11) .
C114 H122 0.9900 .
C114 H123 0.9900 .
Cl7 C115 1.728(14) .
C115 C116 1.47(2) .
C115 H124 0.9900 .
C115 H125 0.9900 .
C116 Cl8 1.599(18) .
C116 H126 0.9900 .
C116 H127 0.9900 .
Cl9 C117 2.15(3) .
C117 C117 1.39(3) 2_766
C117 H128 0.9900 .
C117 H129 0.9900 .
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
N2 H3 N1 0.88 2.21 2.784(10) 122.2
N2 H3 N3 0.88 2.55 3.068(8) 118.5
N4 H4 N3 0.88 2.20 2.791(10) 123.8
N4 H4 N1 0.88 2.55 3.068(8) 118.4
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
N1 C1 C2 C3 -3.2(10)
C20 C1 C2 C3 175.9(8)
N1 C1 C2 C21 164.9(9)
C20 C1 C2 C21 -15.9(15)
C1 C2 C3 C4 2.9(9)
C21 C2 C3 C4 -167.8(7)
C1 C2 C3 C24 172.2(7)
C21 C2 C3 C24 1.5(11)
C2 C3 C4 N1 -1.8(9)
C24 C3 C4 N1 -166.9(9)
C2 C3 C4 C5 172.8(8)
C24 C3 C4 C5 7.7(16)
N1 C4 C5 C6 3.7(13)
C3 C4 C5 C6 -170.2(8)
N1 C4 C5 C53 179.0(7)
C3 C4 C5 C53 5.1(12)
C4 C5 C6 N2 -0.8(13)
C53 C5 C6 N2 -176.1(7)
C4 C5 C6 C7 168.5(8)
C53 C5 C6 C7 -6.8(13)
N2 C6 C7 C8 4.0(9)
C5 C6 C7 C8 -166.8(9)
N2 C6 C7 C29 171.7(10)
C5 C6 C7 C29 1.0(17)
C6 C7 C8 C9 -3.1(10)
C29 C7 C8 C9 -173.9(8)
C6 C7 C8 C32 171.7(8)
C29 C7 C8 C32 0.8(12)
C7 C8 C9 N2 1.0(10)
C32 C8 C9 N2 -171.9(11)
C7 C8 C9 C10 179.4(8)
C32 C8 C9 C10 6.4(17)
N2 C9 C10 C11 -3.7(14)
C8 C9 C10 C11 178.3(8)
C9 C10 C11 N3 -2.1(14)
C9 C10 C11 C12 -179.4(8)
N3 C11 C12 C13 -1.1(8)
C10 C11 C12 C13 176.6(7)
N3 C11 C12 C37 167.1(8)
C10 C11 C12 C37 -15.2(14)
C11 C12 C13 C14 2.4(8)
C37 C12 C13 C14 -168.6(7)
C11 C12 C13 C40 172.1(6)
C37 C12 C13 C40 1.1(10)
C12 C13 C14 N3 -3.0(8)
C40 C13 C14 N3 -168.4(9)
C12 C13 C14 C15 174.7(7)
C40 C13 C14 C15 9.4(15)
N3 C14 C15 C16 12.2(12)
C13 C14 C15 C16 -165.3(7)
N3 C14 C15 C81 -171.6(7)
C13 C14 C15 C81 10.9(11)
C14 C15 C16 N4 -3.5(12)
C81 C15 C16 N4 -179.6(7)
C14 C15 C16 C17 169.7(8)
C81 C15 C16 C17 -6.4(12)
N4 C16 C17 C18 1.4(9)
C15 C16 C17 C18 -172.5(8)
N4 C16 C17 C45 -179.3(10)
C15 C16 C17 C45 6.7(17)
C16 C17 C18 C19 -1.4(9)
C45 C17 C18 C19 179.1(7)
C16 C17 C18 C48 176.7(7)
C45 C17 C18 C48 -2.8(11)
C17 C18 C19 N4 0.9(9)
C48 C18 C19 N4 -176.6(10)
C17 C18 C19 C20 -178.7(8)
C48 C18 C19 C20 3.8(17)
N1 C1 C20 C19 -0.8(15)
C2 C1 C20 C19 -179.8(8)
N4 C19 C20 C1 -4.9(15)
C18 C19 C20 C1 174.6(9)
C20 C1 N1 C4 -177.1(8)
C2 C1 N1 C4 2.0(9)
C5 C4 N1 C1 -175.1(8)
C3 C4 N1 C1 -0.3(9)
C8 C9 N2 C6 1.5(9)
C10 C9 N2 C6 -176.8(8)
C5 C6 N2 C9 168.2(8)
C7 C6 N2 C9 -3.3(9)
C10 C11 N3 C14 -178.4(7)
C12 C11 N3 C14 -0.8(8)
C15 C14 N3 C11 -175.6(7)
C13 C14 N3 C11 2.3(8)
C20 C19 N4 C16 179.7(8)
C18 C19 N4 C16 0.0(9)
C15 C16 N4 C19 173.6(7)
C17 C16 N4 C19 -0.9(9)
C3 C2 C21 C22 -53.5(10)
C1 C2 C21 C22 139.0(10)
C3 C2 C21 C26 58.3(9)
C1 C2 C21 C26 -109.2(11)
C2 C21 C22 C23 52.3(10)
C26 C21 C22 C23 -57.2(10)
C21 C22 C23 C24 -1.3(11)
C2 C3 C24 C23 50.1(10)
C4 C3 C24 C23 -145.4(10)
C2 C3 C24 C25 -62.7(9)
C4 C3 C24 C25 101.9(11)
C22 C23 C24 C3 -51.3(10)
C22 C23 C24 C25 60.6(9)
C3 C24 C25 C27 -62.1(8)
C23 C24 C25 C27 -175.9(7)
C3 C24 C25 C26 58.3(9)
C23 C24 C25 C26 -55.5(9)
C3 C24 C25 C28 179.3(7)
C23 C24 C25 C28 65.5(8)
C27 C25 C26 C21 119.0(8)
C28 C25 C26 C21 -119.9(8)
C24 C25 C26 C21 0.1(10)
C22 C21 C26 C25 55.9(9)
C2 C21 C26 C25 -55.8(9)
C8 C7 C29 C30 -50.4(11)
C6 C7 C29 C30 142.2(11)
C8 C7 C29 C34 63.0(10)
C6 C7 C29 C34 -104.4(12)
C7 C29 C30 C31 52.3(13)
C34 C29 C30 C31 -57.4(12)
C29 C30 C31 C32 -2.4(15)
C7 C8 C32 C31 51.1(11)
C9 C8 C32 C31 -136.4(11)
C7 C8 C32 C33 -61.7(10)
C9 C8 C32 C33 110.9(12)
C30 C31 C32 C8 -50.3(13)
C30 C31 C32 C33 60.7(12)
C8 C32 C33 C34 56.8(10)
C31 C32 C33 C34 -58.5(11)
C32 C33 C34 C35 119.7(11)
C32 C33 C34 C36 -119.7(10)
C32 C33 C34 C29 2.8(11)
C30 C29 C34 C35 -65.9(11)
C7 C29 C34 C35 -177.7(9)
C30 C29 C34 C36 172.8(8)
C7 C29 C34 C36 61.0(10)
C30 C29 C34 C33 51.8(10)
C7 C29 C34 C33 -60.0(10)
C13 C12 C37 C38 -51.8(9)
C11 C12 C37 C38 140.9(9)
C13 C12 C37 C42 57.9(9)
C11 C12 C37 C42 -109.5(10)
C12 C37 C38 C39 50.7(10)
C42 C37 C38 C39 -60.1(10)
C37 C38 C39 C40 1.6(11)
C38 C39 C40 C13 -52.9(10)
C38 C39 C40 C41 58.4(9)
C12 C13 C40 C39 51.3(9)
C14 C13 C40 C39 -143.9(10)
C12 C13 C40 C41 -62.1(8)
C14 C13 C40 C41 102.7(11)
C39 C40 C41 C44 -176.2(7)
C13 C40 C41 C44 -62.7(9)
C39 C40 C41 C42 -53.6(9)
C13 C40 C41 C42 59.9(8)
C39 C40 C41 C43 65.5(8)
C13 C40 C41 C43 179.0(7)
C44 C41 C42 C37 118.4(8)
C40 C41 C42 C37 -3.6(10)
C43 C41 C42 C37 -121.1(9)
C12 C37 C42 C41 -53.9(9)
C38 C37 C42 C41 58.2(9)
C18 C17 C45 C46 -49.6(9)
C16 C17 C45 C46 131.2(11)
C18 C17 C45 C50 63.4(10)
C16 C17 C45 C50 -115.8(11)
C17 C45 C46 C47 52.4(10)
C50 C45 C46 C47 -61.0(10)
C45 C46 C47 C48 -0.3(12)
C17 C18 C48 C47 53.5(10)
C19 C18 C48 C47 -129.1(11)
C17 C18 C48 C49 -57.5(10)
C19 C18 C48 C49 119.9(11)
C46 C47 C48 C18 -52.0(11)
C46 C47 C48 C49 60.6(10)
C18 C48 C49 C50 55.1(10)
C47 C48 C49 C50 -57.2(10)
C48 C49 C50 C52 119.7(9)
C48 C49 C50 C51 -116.9(9)
C48 C49 C50 C45 1.0(11)
C17 C45 C50 C52 -177.7(8)
C46 C45 C50 C52 -63.3(10)
C17 C45 C50 C51 61.9(9)
C46 C45 C50 C51 176.3(8)
C17 C45 C50 C49 -58.8(10)
C46 C45 C50 C49 55.6(9)
C54 C55 C56 C57 -179.4(8)
S1 C55 C56 C57 1.5(10)
C55 C56 C57 C58 -1.0(11)
C56 C57 C58 C59 178.4(7)
C56 C57 C58 S1 0.0(9)
C57 C58 S1 C55 0.8(7)
C59 C58 S1 C55 -177.6(7)
C56 C55 S1 C58 -1.3(7)
C54 C55 S1 C58 179.6(7)
C57 C58 C59 C60 -5.4(13)
S1 C58 C59 C60 172.7(7)
C57 C58 C59 N5 174.2(8)
S1 C58 C59 N5 -7.6(12)
N5 C59 C60 C61 0.8(9)
C58 C59 C60 C61 -179.5(7)
N5 C59 C60 C69 177.4(10)
C58 C59 C60 C69 -3.0(17)
C59 C60 C61 C76 176.8(7)
C69 C60 C61 C76 -1.0(9)
C59 C60 C61 C62 -1.2(9)
C69 C60 C61 C62 -179.0(7)
C76 C61 C62 O1 1.8(19)
C60 C61 C62 O1 178.7(9)
C76 C61 C62 N5 -175.9(10)
C60 C61 C62 N5 1.1(8)
C60 C59 N5 C62 -0.1(8)
C58 C59 N5 C62 -179.8(7)
C60 C59 N5 C63 176.9(7)
C58 C59 N5 C63 -2.8(12)
O1 C62 N5 C59 -178.7(7)
C61 C62 N5 C59 -0.6(8)
O1 C62 N5 C63 4.0(11)
C61 C62 N5 C63 -178.0(6)
C59 N5 C63 C64 88.5(10)
C62 N5 C63 C64 -94.7(8)
N5 C63 C64 C65 -174.8(7)
C63 C64 C65 C66 -64.6(11)
C64 C65 C66 C67 -179.9(10)
C65 C66 C67 C68 -169.1(15)
C59 C60 C69 O2 5.6(19)
C61 C60 C69 O2 -177.8(9)
C59 C60 C69 N6 -176.5(10)
C61 C60 C69 N6 0.2(9)
O2 C69 N6 C76 179.0(8)
C60 C69 N6 C76 0.7(9)
O2 C69 N6 C70 3.9(12)
C60 C69 N6 C70 -174.4(7)
C76 N6 C70 C71 98.0(10)
C69 N6 C70 C71 -87.9(10)
N6 C70 C71 C72 170.8(7)
C70 C71 C72 C73 63.4(11)
C71 C72 C73 C74 -178.6(8)
C72 C73 C74 C75 178.7(11)
C60 C61 C76 N6 1.4(9)
C62 C61 C76 N6 178.3(10)
C60 C61 C76 C77 -177.8(7)
C62 C61 C76 C77 -0.9(17)
C69 N6 C76 C61 -1.3(9)
C70 N6 C76 C61 173.2(8)
C69 N6 C76 C77 177.9(7)
C70 N6 C76 C77 -7.6(13)
C61 C76 C77 C78 -6.3(13)
N6 C76 C77 C78 174.6(8)
C61 C76 C77 S2 169.7(7)
N6 C76 C77 S2 -9.4(12)
C76 C77 C78 C79 178.0(7)
S2 C77 C78 C79 1.5(9)
C77 C78 C79 C80 -1.1(11)
C78 C79 C80 S2 0.2(10)
C79 C80 S2 C77 0.6(7)
C78 C77 S2 C80 -1.2(7)
C76 C77 S2 C80 -177.6(7)
C82 C83 C84 C85 177.5(8)
S3 C83 C84 C85 0.0(10)
C83 C84 C85 C86 1.1(11)
C84 C85 C86 C87 179.5(7)
C84 C85 C86 S3 -1.6(9)
C85 C86 S3 C83 1.4(7)
C87 C86 S3 C83 -179.8(7)
C84 C83 S3 C86 -0.8(7)
C82 C83 S3 C86 -178.6(7)
C85 C86 C87 N7 -169.6(8)
S3 C86 C87 N7 11.7(12)
C85 C86 C87 C88 7.6(13)
S3 C86 C87 C88 -171.1(7)
N7 C87 C88 C97 179.3(10)
C86 C87 C88 C97 1.6(17)
N7 C87 C88 C89 -0.9(9)
C86 C87 C88 C89 -178.6(8)
C87 C88 C89 C104 178.3(7)
C97 C88 C89 C104 -1.8(10)
C87 C88 C89 C90 1.7(10)
C97 C88 C89 C90 -178.4(7)
C104 C89 C90 O3 5(2)
C88 C89 C90 O3 179.8(10)
C104 C89 C90 N7 -176.5(11)
C88 C89 C90 N7 -1.7(9)
C88 C87 N7 C90 -0.2(9)
C86 C87 N7 C90 177.4(8)
C88 C87 N7 C91 -175.4(7)
C86 C87 N7 C91 2.2(14)
O3 C90 N7 C87 179.9(8)
C89 C90 N7 C87 1.2(9)
O3 C90 N7 C91 -4.3(12)
C89 C90 N7 C91 177.0(7)
C87 N7 C91 C92 -91.0(10)
C90 N7 C91 C92 94.1(9)
N7 C91 C92 C93 178.2(7)
C91 C92 C93 C94 -179.2(7)
C92 C93 C94 C95 174.6(7)
C93 C94 C95 C96 -178.1(7)
C87 C88 C97 O4 -1(2)
C89 C88 C97 O4 179.3(10)
C87 C88 C97 N8 180.0(10)
C89 C88 C97 N8 0.1(9)
O4 C97 N8 C104 -177.8(8)
C88 C97 N8 C104 1.6(9)
O4 C97 N8 C98 -6.1(12)
C88 C97 N8 C98 173.2(7)
C104 N8 C98 C99 87.5(10)
C97 N8 C98 C99 -82.3(9)
N8 C98 C99 C100 162.5(7)
C98 C99 C100 C101 178.8(9)
C99 C100 C101 C102 172.8(10)
C100 C101 C102 C103 71.7(16)
C97 N8 C104 C89 -2.7(9)
C98 N8 C104 C89 -172.9(8)
C97 N8 C104 C105 177.9(8)
C98 N8 C104 C105 7.6(14)
C88 C89 C104 N8 2.7(9)
C90 C89 C104 N8 177.5(11)
C88 C89 C104 C105 -177.9(8)
C90 C89 C104 C105 -3.1(18)
N8 C104 C105 C106 178.9(9)
C89 C104 C105 C106 -0.5(14)
N8 C104 C105 S4 0.4(12)
C89 C104 C105 S4 -179.0(7)
C104 C105 C106 C107 -179.1(8)
S4 C105 C106 C107 -0.4(11)
C105 C106 C107 C108 0.8(14)
C106 C107 C108 S4 -0.8(12)
C107 C108 S4 C105 0.5(8)
C106 C105 S4 C108 -0.1(8)
C104 C105 S4 C108 178.6(8)
Cl1 C109 C110 Cl2 178.1(6)
Cl3 C111 C112 Cl4 -61.5(16)
Cl5 C113 C114 Cl6 -177.0(6)
Cl7 C115 C116 Cl8 -58.1(18)
