#------------------------------------------------------------------------------
#$Date: 2019-10-01 12:25:06 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234267.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_7234267
loop_
_publ_author_name
'Ming Kong'
'Ting Wang'
'Xiaohe Tian'
'Fang Wang'
'Yanqiu Liu'
'Qiong Zhang'
'Hui Wang'
'Hongping Zhou'
'Jieying Wu'
'Yupeng Tian'
_publ_section_title
;
 Tunable two-photon absorption near-infrared materials containing
 different electron-donors and a pi-bridge center with applications in
 bioimaging in live cells
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5580
_journal_page_last               5588
_journal_paper_doi               10.1039/C5TC00716J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C29 H27 N O3 S'
_chemical_formula_sum            'C29 H27 N O3 S'
_chemical_formula_weight         469.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.355(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   12.232(5)
_cell_length_b                   24.846(5)
_cell_length_c                   16.810(5)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.36
_cell_volume                     5026(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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     0.71069
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8845
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                3937
_reflns_number_total             8845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-5580.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7234267
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68923(10) 0.56531(5) 0.87616(8) 0.0846(4) Uani 1 1 d . . .
S2 S 0.30616(11) -0.17330(5) 0.58890(9) 0.0883(5) Uani 1 1 d . . .
O2 O 0.3051(2) 0.42643(11) 0.64194(17) 0.0740(8) Uani 1 1 d . . .
N1 N 0.4650(3) 0.15386(12) 0.9217(2) 0.0620(9) Uani 1 1 d . . .
O6 O 0.7761(2) 0.45590(11) 0.89775(17) 0.0713(8) Uani 1 1 d . . .
O4 O 0.6972(3) -0.03228(11) 0.86809(17) 0.0784(9) Uani 1 1 d . . .
N2 N 0.5499(3) 0.23763(13) 0.6330(2) 0.0701(10) Uani 1 1 d . . .
C46 C 0.5129(3) 0.20464(15) 0.9237(2) 0.0547(10) Uani 1 1 d . . .
C55 C 0.6186(3) 0.50835(15) 0.8937(2) 0.0548(10) Uani 1 1 d . . .
C37 C 0.5280(3) 0.10674(14) 0.9064(3) 0.0563(10) Uani 1 1 d . . .
C54 C 0.6780(4) 0.45733(15) 0.9026(2) 0.0536(10) Uani 1 1 d . . .
O1 O 1.0122(3) 0.24651(12) 0.70414(19) 0.0828(9) Uani 1 1 d U . .
C17 C 0.4967(4) 0.18839(15) 0.6223(2) 0.0580(10) Uani 1 1 d . . .
C52 C 0.6620(3) 0.36048(16) 0.9229(2) 0.0593(11) Uani 1 1 d . . .
H52 H 0.7386 0.3601 0.9253 0.071 Uiso 1 1 calc R . .
C26 C 0.3788(4) -0.11430(15) 0.5956(2) 0.0578(11) Uani 1 1 d . . .
C11 C 0.3682(3) 0.38038(15) 0.6455(3) 0.0597(11) Uani 1 1 d . . .
C25 C 0.3184(4) -0.06376(16) 0.5928(2) 0.0587(10) Uani 1 1 d . . .
C32 C 0.6404(4) 0.01409(15) 0.8765(3) 0.0636(11) Uani 1 1 d . . .
C45 C 0.3473(4) 0.14672(14) 0.9092(3) 0.0560(10) Uani 1 1 d . . .
C51 C 0.6094(3) 0.30797(15) 0.9285(2) 0.0555(10) Uani 1 1 d . . .
O3 O 0.2172(3) -0.06353(11) 0.58992(18) 0.0760(9) Uani 1 1 d . . .
C47 C 0.4510(3) 0.25159(14) 0.9299(2) 0.0600(11) Uani 1 1 d . . .
H47 H 0.3760 0.2486 0.9327 0.072 Uiso 1 1 calc R . .
C48 C 0.4982(3) 0.30139(15) 0.9319(2) 0.0582(11) Uani 1 1 d . . .
H48 H 0.4545 0.3316 0.9356 0.070 Uiso 1 1 calc R . .
C49 C 0.6252(4) 0.21128(16) 0.9228(3) 0.0659(12) Uani 1 1 d . . .
H49 H 0.6696 0.1812 0.9205 0.079 Uiso 1 1 calc R . .
C3 C 0.8990(4) 0.24777(16) 0.6842(3) 0.0616(11) Uani 1 1 d . . .
C50 C 0.6717(4) 0.26155(16) 0.9253(3) 0.0671(12) Uani 1 1 d . . .
H50 H 0.7474 0.2647 0.9249 0.080 Uiso 1 1 calc R . .
C23 C 0.3376(4) 0.03440(16) 0.5975(2) 0.0630(11) Uani 1 1 d . . .
H23 H 0.2613 0.0348 0.5963 0.076 Uiso 1 1 calc R . .
C22 C 0.3916(4) 0.08646(16) 0.6032(2) 0.0597(11) Uani 1 1 d . . .
C24 C 0.3831(4) -0.01365(16) 0.5939(2) 0.0636(11) Uani 1 1 d . . .
H24 H 0.4585 -0.0159 0.5920 0.076 Uiso 1 1 calc R . .
C53 C 0.6138(3) 0.40884(15) 0.9149(2) 0.0555(10) Uani 1 1 d . . .
H53 H 0.5386 0.4120 0.9171 0.067 Uiso 1 1 calc R . .
C16 C 0.4880(3) 0.28647(15) 0.6377(3) 0.0624(11) Uani 1 1 d . . .
C6 C 0.8429(4) 0.22000(17) 0.7352(3) 0.0706(12) Uani 1 1 d . . .
H6 H 0.8823 0.2031 0.7809 0.085 Uiso 1 1 calc R . .
C21 C 0.5035(4) 0.09246(15) 0.5979(2) 0.0622(11) Uani 1 1 d . . .
H21 H 0.5443 0.0624 0.5880 0.075 Uiso 1 1 calc R . .
C20 C 0.5548(3) 0.14195(16) 0.6072(2) 0.0628(11) Uani 1 1 d . . .
H20 H 0.6295 0.1446 0.6033 0.075 Uiso 1 1 calc R . .
C8 C 0.6688(4) 0.24130(15) 0.6506(3) 0.0584(11) Uani 1 1 d . . .
C36 C 0.5298(4) 0.09075(16) 0.8289(3) 0.0687(12) Uani 1 1 d . . .
H36 H 0.4926 0.1112 0.7861 0.082 Uiso 1 1 calc R . .
C42 C 0.3011(4) 0.11917(15) 0.9665(3) 0.0658(12) Uani 1 1 d . . .
H42 H 0.3465 0.1071 1.0135 0.079 Uiso 1 1 calc R . .
C35 C 0.5858(4) 0.04478(16) 0.8131(2) 0.0687(12) Uani 1 1 d . . .
H35 H 0.5867 0.0346 0.7600 0.082 Uiso 1 1 calc R . .
C5 C 0.7259(4) 0.26890(16) 0.6002(3) 0.0725(13) Uani 1 1 d . . .
H5 H 0.6866 0.2855 0.5542 0.087 Uiso 1 1 calc R . .
C33 C 0.6404(4) 0.03077(17) 0.9541(3) 0.0800(14) Uani 1 1 d . . .
H33 H 0.6792 0.0110 0.9972 0.096 Uiso 1 1 calc R . .
C44 C 0.2767(4) 0.16431(17) 0.8399(3) 0.0743(13) Uani 1 1 d . . .
H44 H 0.3062 0.1825 0.8004 0.089 Uiso 1 1 calc R . .
C34 C 0.5832(4) 0.07678(16) 0.9693(3) 0.0746(13) Uani 1 1 d . . .
H34 H 0.5824 0.0873 1.0223 0.090 Uiso 1 1 calc R . .
C19 C 0.3345(4) 0.13341(17) 0.6157(3) 0.0714(12) Uani 1 1 d . . .
H19 H 0.2591 0.1310 0.6174 0.086 Uiso 1 1 calc R . .
C14 C 0.4258(4) 0.35709(17) 0.7145(3) 0.0751(13) Uani 1 1 d . . .
H14 H 0.4250 0.3729 0.7646 0.090 Uiso 1 1 calc R . .
C4 C 0.8404(4) 0.27254(16) 0.6165(3) 0.0715(12) Uani 1 1 d . . .
H4 H 0.8777 0.2916 0.5820 0.086 Uiso 1 1 calc R . .
C27 C 0.4895(4) -0.12450(16) 0.6054(3) 0.0696(12) Uani 1 1 d . . .
H27 H 0.5433 -0.0977 0.6101 0.084 Uiso 1 1 calc R . .
C7 C 0.7286(4) 0.21705(17) 0.7190(3) 0.0703(12) Uani 1 1 d . . .
H7 H 0.6913 0.1986 0.7542 0.084 Uiso 1 1 calc R . .
C56 C 0.5115(4) 0.52115(17) 0.9004(3) 0.0744(13) Uani 1 1 d . . .
H56 H 0.4595 0.4958 0.9101 0.089 Uiso 1 1 calc R . .
C15 C 0.4846(4) 0.31036(17) 0.7096(3) 0.0748(13) Uani 1 1 d . . .
H15 H 0.5230 0.2948 0.7568 0.090 Uiso 1 1 calc R . .
C18 C 0.3843(4) 0.18281(16) 0.6255(3) 0.0719(13) Uani 1 1 d . . .
H18 H 0.3429 0.2129 0.6343 0.086 Uiso 1 1 calc R . .
C12 C 0.3707(4) 0.35629(18) 0.5719(3) 0.0814(14) Uani 1 1 d . . .
H12 H 0.3314 0.3715 0.5248 0.098 Uiso 1 1 calc R . .
O5 O 0.0067(3) 0.12173(16) 0.8713(3) 0.1220(14) Uani 1 1 d . . .
C13 C 0.4310(4) 0.30999(18) 0.5680(3) 0.0870(15) Uani 1 1 d . . .
H13 H 0.4334 0.2944 0.5180 0.104 Uiso 1 1 calc R . .
C10 C 0.2949(4) 0.45257(19) 0.7158(3) 0.0919(15) Uani 1 1 d . . .
H10A H 0.3670 0.4652 0.7431 0.110 Uiso 1 1 calc R . .
H10B H 0.2658 0.4277 0.7513 0.110 Uiso 1 1 calc R . .
C29 C 0.4238(4) -0.21036(18) 0.6002(3) 0.0873(15) Uani 1 1 d . . .
H29 H 0.4251 -0.2478 0.6010 0.105 Uiso 1 1 calc R . .
C40 C 0.1198(4) 0.12746(18) 0.8865(3) 0.0749(13) Uani 1 1 d . . .
C31 C 0.6982(4) -0.05136(17) 0.7887(3) 0.0838(14) Uani 1 1 d . . .
H31A H 0.7284 -0.0241 0.7575 0.101 Uiso 1 1 calc R . .
H31B H 0.6232 -0.0596 0.7617 0.101 Uiso 1 1 calc R . .
C41 C 0.1885(4) 0.10939(17) 0.9547(3) 0.0747(13) Uani 1 1 d . . .
H41 H 0.1588 0.0903 0.9934 0.090 Uiso 1 1 calc R . .
C28 C 0.5141(4) -0.17969(19) 0.6076(3) 0.0847(14) Uani 1 1 d . . .
H28 H 0.5859 -0.1934 0.6137 0.102 Uiso 1 1 calc R . .
C43 C 0.1655(4) 0.15539(19) 0.8289(3) 0.0822(14) Uani 1 1 d . . .
H43 H 0.1197 0.1681 0.7825 0.099 Uiso 1 1 calc R . .
C57 C 0.4883(5) 0.5763(2) 0.8913(4) 0.1061(18) Uani 1 1 d . . .
H57 H 0.4200 0.5917 0.8946 0.127 Uiso 1 1 calc R . .
C58 C 0.5769(5) 0.6040(2) 0.8772(3) 0.1040(18) Uani 1 1 d . . .
H58 H 0.5762 0.6410 0.8689 0.125 Uiso 1 1 calc R . .
C30 C 0.7683(5) -0.10066(19) 0.7951(3) 0.113(2) Uani 1 1 d . . .
H30A H 0.8413 -0.0925 0.8244 0.170 Uiso 1 1 calc R . .
H30B H 0.7737 -0.1131 0.7419 0.170 Uiso 1 1 calc R . .
H30C H 0.7353 -0.1282 0.8232 0.170 Uiso 1 1 calc R . .
C9 C 0.2174(5) 0.4990(2) 0.6953(3) 0.123(2) Uani 1 1 d . . .
H9A H 0.2434 0.5215 0.6562 0.185 Uiso 1 1 calc R . .
H9B H 0.2146 0.5195 0.7433 0.185 Uiso 1 1 calc R . .
H9C H 0.1445 0.4859 0.6733 0.185 Uiso 1 1 calc R . .
C2 C 1.0808(6) 0.2768(3) 0.6580(4) 0.136(2) Uani 1 1 d U . .
H2A H 1.1565 0.2636 0.6708 0.163 Uiso 1 1 calc R . .
H2B H 1.0541 0.2708 0.6008 0.163 Uiso 1 1 calc R . .
C1 C 1.0808(8) 0.3325(3) 0.6734(5) 0.206(4) Uani 1 1 d U . .
H1A H 1.0095 0.3473 0.6506 0.309 Uiso 1 1 calc R . .
H1B H 1.1373 0.3496 0.6494 0.309 Uiso 1 1 calc R . .
H1C H 1.0955 0.3386 0.7308 0.309 Uiso 1 1 calc R . .
C39 C -0.0480(7) 0.0788(3) 0.8910(6) 0.198(4) Uani 1 1 d . . .
H39A H -0.1259 0.0850 0.8691 0.237 Uiso 1 1 calc R . .
H39B H -0.0411 0.0794 0.9494 0.237 Uiso 1 1 calc R . .
C38 C -0.0252(7) 0.0265(4) 0.8706(6) 0.206(4) Uani 1 1 d . . .
H38A H -0.0296 0.0240 0.8131 0.308 Uiso 1 1 calc R . .
H38B H -0.0785 0.0025 0.8871 0.308 Uiso 1 1 calc R . .
H38C H 0.0481 0.0168 0.8974 0.308 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 0.0033 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'
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
C58 S1 C55 91.9(2) . .
C29 S2 C26 92.2(2) . .
C11 O2 C10 118.5(3) . .
C46 N1 C45 121.8(3) . .
C46 N1 C37 120.2(3) . .
C45 N1 C37 115.3(3) . .
C32 O4 C31 118.0(3) . .
C17 N2 C8 121.3(3) . .
C17 N2 C16 120.8(3) . .
C8 N2 C16 117.3(3) . .
C49 C46 N1 121.5(3) . .
C49 C46 C47 116.7(4) . .
N1 C46 C47 121.7(4) . .
C56 C55 C54 131.3(4) . .
C56 C55 S1 110.0(3) . .
C54 C55 S1 118.7(3) . .
C36 C37 C34 119.3(4) . .
C36 C37 N1 120.3(3) . .
C34 C37 N1 120.4(4) . .
O6 C54 C55 119.9(4) . .
O6 C54 C53 122.8(4) . .
C55 C54 C53 117.3(4) . .
C3 O1 C2 121.0(4) . .
N2 C17 C18 121.9(4) . .
N2 C17 C20 120.6(4) . .
C18 C17 C20 117.4(4) . .
C53 C52 C51 128.1(4) . .
C53 C52 H52 116.0 . .
C51 C52 H52 116.0 . .
C27 C26 C25 131.0(4) . .
C27 C26 S2 110.1(3) . .
C25 C26 S2 118.9(3) . .
C14 C11 O2 125.9(4) . .
C14 C11 C12 119.0(4) . .
O2 C11 C12 115.1(4) . .
O3 C25 C26 120.5(4) . .
O3 C25 C24 122.1(4) . .
C26 C25 C24 117.4(4) . .
O4 C32 C33 116.2(3) . .
O4 C32 C35 124.8(4) . .
C33 C32 C35 119.0(4) . .
C42 C45 C44 117.9(4) . .
C42 C45 N1 119.1(4) . .
C44 C45 N1 122.9(4) . .
C48 C51 C50 117.1(4) . .
C48 C51 C52 123.7(4) . .
C50 C51 C52 119.1(4) . .
C48 C47 C46 121.6(4) . .
C48 C47 H47 119.2 . .
C46 C47 H47 119.2 . .
C47 C48 C51 121.5(4) . .
C47 C48 H48 119.3 . .
C51 C48 H48 119.3 . .
C50 C49 C46 121.0(4) . .
C50 C49 H49 119.5 . .
C46 C49 H49 119.5 . .
O1 C3 C4 124.6(4) . .
O1 C3 C6 115.6(4) . .
C4 C3 C6 119.7(4) . .
C49 C50 C51 122.0(4) . .
C49 C50 H50 119.0 . .
C51 C50 H50 119.0 . .
C24 C23 C22 128.2(4) . .
C24 C23 H23 115.9 . .
C22 C23 H23 115.9 . .
C19 C22 C21 116.3(4) . .
C19 C22 C23 121.5(4) . .
C21 C22 C23 122.1(4) . .
C23 C24 C25 122.2(4) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C52 C53 C54 120.9(4) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C15 C16 C13 118.7(4) . .
C15 C16 N2 121.3(4) . .
C13 C16 N2 120.0(4) . .
C3 C6 C7 120.4(4) . .
C3 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C20 C21 C22 121.3(4) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C20 C17 121.4(4) . .
C21 C20 H20 119.3 . .
C17 C20 H20 119.3 . .
C5 C8 C7 118.5(4) . .
C5 C8 N2 120.9(4) . .
C7 C8 N2 120.6(4) . .
C37 C36 C35 121.2(4) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C41 C42 C45 120.7(4) . .
C41 C42 H42 119.6 . .
C45 C42 H42 119.6 . .
C32 C35 C36 119.7(4) . .
C32 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C8 C5 C4 121.4(4) . .
C8 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C32 C33 C34 120.8(4) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C43 C44 C45 121.3(4) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C37 C34 C33 120.0(4) . .
C37 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C18 C19 C22 123.0(4) . .
C18 C19 H19 118.5 . .
C22 C19 H19 118.5 . .
C11 C14 C15 120.0(4) . .
C11 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C26 C27 C28 113.0(4) . .
C26 C27 H27 123.5 . .
C28 C27 H27 123.5 . .
C6 C7 C8 120.5(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C55 C56 C57 113.3(4) . .
C55 C56 H56 123.4 . .
C57 C56 H56 123.4 . .
C16 C15 C14 121.6(4) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C19 C18 C17 120.4(4) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C13 C12 C11 120.3(4) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C39 O5 C40 125.0(5) . .
C12 C13 C16 120.4(4) . .
C12 C13 H13 119.8 . .
C16 C13 H13 119.8 . .
O2 C10 C9 107.6(4) . .
O2 C10 H10A 110.2 . .
C9 C10 H10A 110.2 . .
O2 C10 H10B 110.2 . .
C9 C10 H10B 110.2 . .
H10A C10 H10B 108.5 . .
C28 C29 S2 112.0(4) . .
C28 C29 H29 124.0 . .
S2 C29 H29 124.0 . .
O5 C40 C41 124.8(5) . .
O5 C40 C43 116.2(5) . .
C41 C40 C43 119.0(5) . .
O4 C31 C30 108.0(4) . .
O4 C31 H31A 110.1 . .
C30 C31 H31A 110.1 . .
O4 C31 H31B 110.1 . .
C30 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
C40 C41 C42 120.6(4) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C29 C28 C27 112.7(4) . .
C29 C28 H28 123.6 . .
C27 C28 H28 123.6 . .
C44 C43 C40 120.3(5) . .
C44 C43 H43 119.8 . .
C40 C43 H43 119.8 . .
C58 C57 C56 111.5(5) . .
C58 C57 H57 124.2 . .
C56 C57 H57 124.2 . .
C57 C58 S1 113.4(4) . .
C57 C58 H58 123.3 . .
S1 C58 H58 123.3 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C1 C2 O1 113.1(6) . .
C1 C2 H2A 109.0 . .
O1 C2 H2A 109.0 . .
C1 C2 H2B 109.0 . .
O1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
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 . .
O5 C39 C38 123.8(8) . .
O5 C39 H39A 106.4 . .
C38 C39 H39A 106.4 . .
O5 C39 H39B 106.4 . .
C38 C39 H39B 106.4 . .
H39A C39 H39B 106.5 . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C58 1.680(5) .
S1 C55 1.711(4) .
S2 C29 1.690(5) .
S2 C26 1.707(4) .
O2 C11 1.376(4) .
O2 C10 1.426(5) .
N1 C46 1.389(5) .
N1 C45 1.427(5) .
N1 C37 1.450(4) .
O6 C54 1.218(4) .
O4 C32 1.366(4) .
O4 C31 1.418(5) .
N2 C17 1.382(5) .
N2 C8 1.433(5) .
N2 C16 1.440(5) .
C46 C49 1.387(5) .
C46 C47 1.404(5) .
C55 C56 1.373(5) .
C55 C54 1.455(5) .
C37 C36 1.365(5) .
C37 C34 1.369(5) .
C54 C53 1.473(5) .
O1 C3 1.365(5) .
O1 C2 1.452(6) .
C17 C18 1.392(5) .
C17 C20 1.402(5) .
C52 C53 1.335(5) .
C52 C51 1.465(5) .
C52 H52 0.9300 .
C26 C27 1.358(5) .
C26 C25 1.454(5) .
C11 C14 1.372(5) .
C11 C12 1.380(5) .
C25 O3 1.230(4) .
C25 C24 1.474(5) .
C32 C33 1.370(5) .
C32 C35 1.382(5) .
C45 C42 1.382(5) .
C45 C44 1.390(5) .
C51 C48 1.381(5) .
C51 C50 1.389(5) .
C47 C48 1.363(5) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.370(5) .
C49 H49 0.9300 .
C3 C4 1.375(6) .
C3 C6 1.376(5) .
C50 H50 0.9300 .
C23 C24 1.323(5) .
C23 C22 1.448(5) .
C23 H23 0.9300 .
C22 C19 1.394(5) .
C22 C21 1.396(5) .
C24 H24 0.9300 .
C53 H53 0.9300 .
C16 C15 1.354(5) .
C16 C13 1.381(6) .
C6 C7 1.377(5) .
C6 H6 0.9300 .
C21 C20 1.376(5) .
C21 H21 0.9300 .
C20 H20 0.9300 .
C8 C5 1.373(6) .
C8 C7 1.385(5) .
C36 C35 1.382(5) .
C36 H36 0.9300 .
C42 C41 1.378(6) .
C42 H42 0.9300 .
C35 H35 0.9300 .
C5 C4 1.382(6) .
C5 H5 0.9300 .
C33 C34 1.388(5) .
C33 H33 0.9300 .
C44 C43 1.358(6) .
C44 H44 0.9300 .
C34 H34 0.9300 .
C19 C18 1.367(5) .
C19 H19 0.9300 .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C4 H4 0.9300 .
C27 C28 1.403(6) .
C27 H27 0.9300 .
C7 H7 0.9300 .
C56 C57 1.402(6) .
C56 H56 0.9300 .
C15 H15 0.9300 .
C18 H18 0.9300 .
C12 C13 1.374(6) .
C12 H12 0.9300 .
O5 C39 1.334(8) .
O5 C40 1.368(5) .
C13 H13 0.9300 .
C10 C9 1.494(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C29 C28 1.330(6) .
C29 H29 0.9300 .
C40 C41 1.369(6) .
C40 C43 1.388(6) .
C31 C30 1.488(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C41 H41 0.9300 .
C28 H28 0.9300 .
C43 H43 0.9300 .
C57 C58 1.341(6) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C2 C1 1.407(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C39 C38 1.385(9) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
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
C45 N1 C46 C49 -169.5(4) . . . .
C37 N1 C46 C49 -9.3(6) . . . .
C45 N1 C46 C47 13.0(6) . . . .
C37 N1 C46 C47 173.2(4) . . . .
C58 S1 C55 C56 -0.5(4) . . . .
C58 S1 C55 C54 -177.8(4) . . . .
C46 N1 C37 C36 -86.5(5) . . . .
C45 N1 C37 C36 74.9(5) . . . .
C46 N1 C37 C34 95.7(5) . . . .
C45 N1 C37 C34 -102.9(5) . . . .
C56 C55 C54 O6 -176.3(4) . . . .
S1 C55 C54 O6 0.3(5) . . . .
C56 C55 C54 C53 5.4(6) . . . .
S1 C55 C54 C53 -178.0(3) . . . .
C8 N2 C17 C18 163.6(4) . . . .
C16 N2 C17 C18 -7.9(6) . . . .
C8 N2 C17 C20 -17.0(6) . . . .
C16 N2 C17 C20 171.6(4) . . . .
C29 S2 C26 C27 0.6(3) . . . .
C29 S2 C26 C25 -177.7(3) . . . .
C10 O2 C11 C14 -1.5(6) . . . .
C10 O2 C11 C12 177.7(4) . . . .
C27 C26 C25 O3 -174.0(4) . . . .
S2 C26 C25 O3 3.8(5) . . . .
C27 C26 C25 C24 5.7(6) . . . .
S2 C26 C25 C24 -176.5(3) . . . .
C31 O4 C32 C33 179.2(4) . . . .
C31 O4 C32 C35 -1.7(6) . . . .
C46 N1 C45 C42 -122.6(4) . . . .
C37 N1 C45 C42 76.3(5) . . . .
C46 N1 C45 C44 60.2(5) . . . .
C37 N1 C45 C44 -100.9(4) . . . .
C53 C52 C51 C48 -4.9(6) . . . .
C53 C52 C51 C50 171.1(4) . . . .
C49 C46 C47 C48 2.3(6) . . . .
N1 C46 C47 C48 180.0(4) . . . .
C46 C47 C48 C51 -0.4(6) . . . .
C50 C51 C48 C47 -1.8(6) . . . .
C52 C51 C48 C47 174.2(4) . . . .
N1 C46 C49 C50 -179.6(4) . . . .
C47 C46 C49 C50 -1.9(6) . . . .
C2 O1 C3 C4 6.4(7) . . . .
C2 O1 C3 C6 -176.3(5) . . . .
C46 C49 C50 C51 -0.3(6) . . . .
C48 C51 C50 C49 2.2(6) . . . .
C52 C51 C50 C49 -174.0(4) . . . .
C24 C23 C22 C19 -172.7(4) . . . .
C24 C23 C22 C21 6.2(7) . . . .
C22 C23 C24 C25 176.5(4) . . . .
O3 C25 C24 C23 4.8(6) . . . .
C26 C25 C24 C23 -174.9(4) . . . .
C51 C52 C53 C54 -174.2(4) . . . .
O6 C54 C53 C52 1.3(6) . . . .
C55 C54 C53 C52 179.5(4) . . . .
C17 N2 C16 C15 101.7(5) . . . .
C8 N2 C16 C15 -70.1(5) . . . .
C17 N2 C16 C13 -78.7(5) . . . .
C8 N2 C16 C13 109.5(5) . . . .
O1 C3 C6 C7 -177.7(4) . . . .
C4 C3 C6 C7 -0.2(6) . . . .
C19 C22 C21 C20 1.9(6) . . . .
C23 C22 C21 C20 -176.9(4) . . . .
C22 C21 C20 C17 0.1(6) . . . .
N2 C17 C20 C21 178.8(4) . . . .
C18 C17 C20 C21 -1.7(6) . . . .
C17 N2 C8 C5 120.8(4) . . . .
C16 N2 C8 C5 -67.5(5) . . . .
C17 N2 C8 C7 -59.3(5) . . . .
C16 N2 C8 C7 112.4(4) . . . .
C34 C37 C36 C35 0.4(7) . . . .
N1 C37 C36 C35 -177.5(4) . . . .
C44 C45 C42 C41 0.3(6) . . . .
N1 C45 C42 C41 -177.0(3) . . . .
O4 C32 C35 C36 179.2(4) . . . .
C33 C32 C35 C36 -1.7(7) . . . .
C37 C36 C35 C32 0.5(7) . . . .
C7 C8 C5 C4 0.3(6) . . . .
N2 C8 C5 C4 -179.8(4) . . . .
O4 C32 C33 C34 -178.7(4) . . . .
C35 C32 C33 C34 2.2(7) . . . .
C42 C45 C44 C43 0.8(6) . . . .
N1 C45 C44 C43 178.0(4) . . . .
C36 C37 C34 C33 0.1(7) . . . .
N1 C37 C34 C33 177.9(4) . . . .
C32 C33 C34 C37 -1.4(7) . . . .
C21 C22 C19 C18 -2.4(6) . . . .
C23 C22 C19 C18 176.5(4) . . . .
O2 C11 C14 C15 179.1(4) . . . .
C12 C11 C14 C15 -0.1(7) . . . .
O1 C3 C4 C5 176.7(4) . . . .
C6 C3 C4 C5 -0.5(6) . . . .
C8 C5 C4 C3 0.5(7) . . . .
C25 C26 C27 C28 177.7(4) . . . .
S2 C26 C27 C28 -0.2(5) . . . .
C3 C6 C7 C8 0.9(6) . . . .
C5 C8 C7 C6 -1.0(6) . . . .
N2 C8 C7 C6 179.1(4) . . . .
C54 C55 C56 C57 176.9(4) . . . .
S1 C55 C56 C57 0.1(5) . . . .
C13 C16 C15 C14 0.2(7) . . . .
N2 C16 C15 C14 179.9(4) . . . .
C11 C14 C15 C16 0.3(7) . . . .
C22 C19 C18 C17 0.8(7) . . . .
N2 C17 C18 C19 -179.2(4) . . . .
C20 C17 C18 C19 1.3(6) . . . .
C14 C11 C12 C13 -0.7(7) . . . .
O2 C11 C12 C13 -179.9(4) . . . .
C11 C12 C13 C16 1.3(8) . . . .
C15 C16 C13 C12 -1.0(7) . . . .
N2 C16 C13 C12 179.3(4) . . . .
C11 O2 C10 C9 -176.6(4) . . . .
C26 S2 C29 C28 -0.8(4) . . . .
C39 O5 C40 C41 -37.0(9) . . . .
C39 O5 C40 C43 145.3(7) . . . .
C32 O4 C31 C30 177.8(4) . . . .
O5 C40 C41 C42 -177.0(4) . . . .
C43 C40 C41 C42 0.6(7) . . . .
C45 C42 C41 C40 -0.9(6) . . . .
S2 C29 C28 C27 0.8(6) . . . .
C26 C27 C28 C29 -0.4(6) . . . .
C45 C44 C43 C40 -1.1(7) . . . .
O5 C40 C43 C44 178.2(4) . . . .
C41 C40 C43 C44 0.4(7) . . . .
C55 C56 C57 C58 0.6(7) . . . .
C56 C57 C58 S1 -1.0(7) . . . .
C55 S1 C58 C57 0.9(5) . . . .
C3 O1 C2 C1 74.4(8) . . . .
C40 O5 C39 C38 -52.3(14) . . . .
