#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210076.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_7210076
loop_
_publ_author_name
'Wang, Jiamin'
'Li, Shaoguang'
'Yang, Peiju'
'Huang, Xiaojuan'
'Yang, Xiao-Juan'
'Wu, Biao'
_publ_section_title
;
 From anion complexes to anion coordination polymers (ACPs): assembly with
 a 1,5-naphthylene bridged bis-bisurea ligand
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4540
_journal_paper_doi               10.1039/c3ce26982e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C46 H54 N10 O12 S4'
_chemical_formula_weight         1067.23
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.021(5)
_cell_angle_beta                 98.024(5)
_cell_angle_gamma                94.551(6)
_cell_formula_units_Z            2
_cell_length_a                   9.189(3)
_cell_length_b                   16.271(6)
_cell_length_c                   19.010(7)
_cell_measurement_temperature    153(2)
_cell_volume                     2541.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.9266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0892
_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)+(0.0000P)²+6.0551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                4991
_reflns_number_total             8495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26982e.txt
_cod_data_source_block           L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2541.3(16)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7210076
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
S1 S 0.05344(16) 0.85595(10) 0.13627(8) 0.0270(4) Uani 1 1 d .
S2 S 0.53528(16) 0.36415(9) 0.12729(8) 0.0251(3) Uani 1 1 d .
S3 S 0.1191(2) 0.59912(12) 0.34730(10) 0.0438(5) Uani 1 1 d .
S4 S 0.5837(2) 0.10669(13) 0.34761(11) 0.0568(6) Uani 1 1 d .
O1 O 1.5006(5) 1.2702(3) 0.5701(3) 0.0524(13) Uani 1 1 d .
O2 O 1.5632(5) 1.1580(3) 0.5957(3) 0.0548(14) Uani 1 1 d .
O3 O 0.9696(5) 0.8343(3) 0.3564(2) 0.0395(11) Uani 1 1 d .
O4 O 0.7136(4) 0.8433(3) 0.1376(2) 0.0272(9) Uani 1 1 d .
O5 O 0.5288(6) 0.5371(4) 0.6799(3) 0.0581(14) Uani 1 1 d .
O6 O 0.5972(5) 0.6711(3) 0.6872(3) 0.0503(13) Uani 1 1 d .
O7 O 0.8746(5) 0.2960(3) 0.3897(2) 0.0335(10) Uani 1 1 d .
O8 O 0.8896(4) 0.3467(3) 0.1458(2) 0.0307(10) Uani 1 1 d .
O9 O -0.0348(5) 0.5465(3) 0.3228(3) 0.0565(15) Uani 1 1 d .
O10 O 0.2193(4) 0.8665(3) 0.1376(2) 0.0335(10) Uani 1 1 d .
O11 O 0.3692(4) 0.3645(3) 0.1168(2) 0.0317(10) Uani 1 1 d .
O12 O 0.6950(5) 0.0433(3) 0.3201(3) 0.0581(15) Uani 1 1 d .
N1 N 1.4754(6) 1.1925(4) 0.5647(3) 0.0390(13) Uani 1 1 d .
N2 N 0.9377(5) 0.9799(3) 0.3727(2) 0.0266(11) Uani 1 1 d .
H2A H 0.8770 1.0108 0.3569 0.032 Uiso 1 1 calc R
N3 N 0.7496(5) 0.8617(3) 0.3028(2) 0.0256(11) Uani 1 1 d .
H3A H 0.7034 0.9050 0.2981 0.031 Uiso 1 1 calc R
N4 N 0.5011(5) 0.8244(3) 0.1846(2) 0.0226(11) Uani 1 1 d .
H4A H 0.4190 0.8467 0.1964 0.027 Uiso 1 1 calc R
N5 N 0.5115(5) 0.9111(3) 0.1153(2) 0.0212(10) Uani 1 1 d .
H5A H 0.4190 0.9152 0.1218 0.025 Uiso 1 1 calc R
N6 N 0.5897(6) 0.5882(4) 0.6560(3) 0.0370(13) Uani 1 1 d .
N7 N 0.8424(5) 0.4333(3) 0.3871(3) 0.0303(12) Uani 1 1 d .
H7A H 0.8553 0.4673 0.3617 0.036 Uiso 1 1 calc R
N8 N 0.9424(5) 0.3283(3) 0.2911(3) 0.0285(12) Uani 1 1 d .
H8A H 0.9366 0.3676 0.2703 0.034 Uiso 1 1 calc R
N9 N 1.1298(5) 0.3324(3) 0.1848(3) 0.0266(11) Uani 1 1 d .
H9A H 1.2219 0.3609 0.1992 0.032 Uiso 1 1 calc R
N10 N 1.0834(5) 0.4262(3) 0.1239(2) 0.0226(11) Uani 1 1 d .
H10A H 1.1808 0.4375 0.1309 0.027 Uiso 1 1 calc R
C1 C 1.3334(6) 1.1366(4) 0.5173(3) 0.0302(14) Uani 1 1 d .
C2 C 1.3086(6) 1.0465(4) 0.5027(3) 0.0305(14) Uani 1 1 d .
H2 H 1.3807 1.0218 0.5259 0.037 Uiso 1 1 calc R
C3 C 1.1798(6) 0.9914(4) 0.4545(3) 0.0298(14) Uani 1 1 d .
H3 H 1.1652 0.9284 0.4430 0.036 Uiso 1 1 calc R
C4 C 1.0704(6) 1.0286(4) 0.4226(3) 0.0271(13) Uani 1 1 d .
C5 C 1.0977(7) 1.1220(4) 0.4400(3) 0.0302(14) Uani 1 1 d .
H5 H 1.0255 1.1478 0.4179 0.036 Uiso 1 1 calc R
C6 C 1.2269(7) 1.1767(4) 0.4883(3) 0.0313(14) Uani 1 1 d .
H6 H 1.2425 1.2400 0.5013 0.038 Uiso 1 1 calc R
C7 C 0.8919(6) 0.8876(4) 0.3456(3) 0.0265(13) Uani 1 1 d .
C8 C 0.6698(6) 0.7724(4) 0.2657(3) 0.0217(12) Uani 1 1 d .
C9 C 0.7043(7) 0.7023(4) 0.2861(3) 0.0309(14) Uani 1 1 d .
H9 H 0.7914 0.7121 0.3236 0.037 Uiso 1 1 calc R
C10 C 0.6142(7) 0.6184(4) 0.2528(3) 0.0320(15) Uani 1 1 d .
H10 H 0.6393 0.5717 0.2680 0.038 Uiso 1 1 calc R
C11 C 0.4886(7) 0.6028(4) 0.1978(3) 0.0311(14) Uani 1 1 d .
H11 H 0.4256 0.5457 0.1760 0.037 Uiso 1 1 calc R
C12 C 0.4533(6) 0.6704(4) 0.1740(3) 0.0276(14) Uani 1 1 d .
H12 H 0.3677 0.6590 0.1351 0.033 Uiso 1 1 calc R
C13 C 0.5441(6) 0.7545(4) 0.2073(3) 0.0228(13) Uani 1 1 d .
C14 C 0.5868(6) 0.8577(3) 0.1443(3) 0.0176(12) Uani 1 1 d .
C15 C 0.5712(6) 0.9595(4) 0.0762(3) 0.0216(12) Uani 1 1 d .
C16 C 0.7179(6) 0.9941(4) 0.0936(3) 0.0271(14) Uani 1 1 d .
H16 H 0.7835 0.9830 0.1310 0.033 Uiso 1 1 calc R
C17 C 0.4709(6) 0.9735(3) 0.0189(3) 0.0202(12) Uani 1 1 d .
C18 C 0.3174(6) 0.9372(4) -0.0025(3) 0.0252(13) Uani 1 1 d .
H18 H 0.2778 0.9013 0.0211 0.030 Uiso 1 1 calc R
C19 C 0.2265(6) 0.9539(4) -0.0571(3) 0.0332(15) Uani 1 1 d .
H19 H 0.1237 0.9299 -0.0704 0.040 Uiso 1 1 calc R
C20 C 0.6546(7) 0.5475(4) 0.5861(3) 0.0309(14) Uani 1 1 d .
C21 C 0.6287(7) 0.4535(4) 0.5427(3) 0.0317(15) Uani 1 1 d .
H21 H 0.5694 0.4161 0.5586 0.038 Uiso 1 1 calc R
C22 C 0.6896(6) 0.4152(4) 0.4766(3) 0.0268(14) Uani 1 1 d .
H22 H 0.6703 0.3511 0.4465 0.032 Uiso 1 1 calc R
C23 C 0.7790(6) 0.4688(4) 0.4532(3) 0.0280(14) Uani 1 1 d .
C24 C 0.8018(7) 0.5640(4) 0.4964(4) 0.0366(16) Uani 1 1 d .
H24 H 0.8593 0.6018 0.4801 0.044 Uiso 1 1 calc R
C25 C 0.7396(7) 0.6027(4) 0.5633(4) 0.0344(15) Uani 1 1 d .
H25 H 0.7557 0.6669 0.5930 0.041 Uiso 1 1 calc R
C26 C 0.8869(6) 0.3486(4) 0.3582(3) 0.0273(14) Uani 1 1 d .
C27 C 1.0080(6) 0.2509(4) 0.2516(3) 0.0259(13) Uani 1 1 d .
C28 C 0.9897(7) 0.1711(4) 0.2631(3) 0.0299(14) Uani 1 1 d .
H28 H 0.9251 0.1665 0.2967 0.036 Uiso 1 1 calc R
C29 C 1.0621(7) 0.1001(4) 0.2273(3) 0.0308(15) Uani 1 1 d .
H29 H 1.0512 0.0483 0.2385 0.037 Uiso 1 1 calc R
C30 C 1.1515(6) 0.1021(4) 0.1750(3) 0.0321(15) Uani 1 1 d .
H30 H 1.2009 0.0520 0.1498 0.039 Uiso 1 1 calc R
C31 C 1.1677(6) 0.1789(4) 0.1600(3) 0.0270(13) Uani 1 1 d .
H31 H 1.2272 0.1806 0.1234 0.032 Uiso 1 1 calc R
C32 C 1.0977(6) 0.2530(4) 0.1979(3) 0.0205(12) Uani 1 1 d .
C33 C 1.0217(7) 0.3665(3) 0.1503(3) 0.0235(13) Uani 1 1 d .
C34 C 0.9959(6) 0.4704(3) 0.0858(3) 0.0196(12) Uani 1 1 d .
C35 C 0.8721(6) 0.5037(4) 0.1108(3) 0.0262(13) Uani 1 1 d .
H35 H 0.8430 0.4983 0.1550 0.031 Uiso 1 1 calc R
C36 C 1.0439(6) 0.4776(3) 0.0194(3) 0.0209(12) Uani 1 1 d .
C37 C 1.1726(6) 0.4455(4) -0.0080(3) 0.0240(13) Uani 1 1 d .
H37 H 1.2323 0.4177 0.0182 0.029 Uiso 1 1 calc R
C38 C 1.2132(6) 0.4538(4) -0.0716(3) 0.0257(13) Uani 1 1 d .
H38 H 1.2994 0.4307 -0.0895 0.031 Uiso 1 1 calc R
C39 C 0.1386(7) 0.6494(4) 0.2825(3) 0.0380(16) Uani 1 1 d .
H39A H 0.1385 0.6019 0.2301 0.057 Uiso 1 1 calc R
H39B H 0.2325 0.6913 0.3011 0.057 Uiso 1 1 calc R
H39C H 0.0556 0.6830 0.2799 0.057 Uiso 1 1 calc R
C40 C 0.1153(7) 0.7010(4) 0.4313(3) 0.0391(16) Uani 1 1 d .
H40A H 0.0318 0.7304 0.4199 0.059 Uiso 1 1 calc R
H40B H 0.2087 0.7424 0.4446 0.059 Uiso 1 1 calc R
H40C H 0.1035 0.6865 0.4755 0.059 Uiso 1 1 calc R
C41 C -0.0289(7) 0.7994(5) 0.0350(3) 0.0443(18) Uani 1 1 d .
H41A H -0.0101 0.8396 0.0094 0.066 Uiso 1 1 calc R
H41B H -0.1363 0.7835 0.0295 0.066 Uiso 1 1 calc R
H41C H 0.0145 0.7438 0.0104 0.066 Uiso 1 1 calc R
C42 C 0.0169(7) 0.7669(4) 0.1645(4) 0.0381(16) Uani 1 1 d .
H42A H 0.0554 0.7131 0.1306 0.057 Uiso 1 1 calc R
H42B H -0.0906 0.7520 0.1595 0.057 Uiso 1 1 calc R
H42C H 0.0656 0.7860 0.2191 0.057 Uiso 1 1 calc R
C43 C 0.5721(7) 0.3217(5) 0.0298(3) 0.0443(18) Uani 1 1 d .
H43A H 0.5039 0.2653 -0.0036 0.066 Uiso 1 1 calc R
H43B H 0.6749 0.3095 0.0305 0.066 Uiso 1 1 calc R
H43C H 0.5576 0.3671 0.0089 0.066 Uiso 1 1 calc R
C44 C 0.5628(7) 0.2666(4) 0.1451(4) 0.0413(17) Uani 1 1 d .
H44A H 0.5361 0.2753 0.1955 0.062 Uiso 1 1 calc R
H44B H 0.6674 0.2582 0.1464 0.062 Uiso 1 1 calc R
H44C H 0.5000 0.2127 0.1031 0.062 Uiso 1 1 calc R
C45 C 0.4083(8) 0.0363(6) 0.3217(4) 0.060(2) Uani 1 1 d .
H45A H 0.3877 -0.0029 0.2653 0.090 Uiso 1 1 calc R
H45B H 0.3301 0.0746 0.3349 0.090 Uiso 1 1 calc R
H45C H 0.4106 -0.0016 0.3508 0.090 Uiso 1 1 calc R
C46 C 0.5529(9) 0.1500(5) 0.2753(5) 0.071(3) Uani 1 1 d .
H46A H 0.6433 0.1887 0.2788 0.106 Uiso 1 1 calc R
H46B H 0.4709 0.1858 0.2843 0.106 Uiso 1 1 calc R
H46C H 0.5274 0.0992 0.2230 0.106 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
O10 S1 C42 105.2(3) . .
O10 S1 C41 104.7(3) . .
C42 S1 C41 99.6(3) . .
O11 S2 C44 105.2(3) . .
O11 S2 C43 104.4(3) . .
C44 S2 C43 98.0(3) . .
O9 S3 C39 107.3(3) . .
O9 S3 C40 106.3(3) . .
C39 S3 C40 97.1(3) . .
O12 S4 C46 103.5(4) . .
O12 S4 C45 106.2(3) . .
C46 S4 C45 97.9(3) . .
O1 N1 O2 123.9(5) . .
O1 N1 C1 118.1(5) . .
O2 N1 C1 118.0(5) . .
C7 N2 C4 126.1(5) . .
C7 N2 H2A 116.9 . .
C4 N2 H2A 116.9 . .
C7 N3 C8 126.6(4) . .
C7 N3 H3A 116.7 . .
C8 N3 H3A 116.7 . .
C14 N4 C13 121.3(5) . .
C14 N4 H4A 119.4 . .
C13 N4 H4A 119.4 . .
C14 N5 C15 125.3(5) . .
C14 N5 H5A 117.3 . .
C15 N5 H5A 117.3 . .
O6 N6 O5 123.5(6) . .
O6 N6 C20 118.4(6) . .
O5 N6 C20 118.1(6) . .
C26 N7 C23 124.7(5) . .
C26 N7 H7A 117.6 . .
C23 N7 H7A 117.6 . .
C26 N8 C27 126.9(5) . .
C26 N8 H8A 116.6 . .
C27 N8 H8A 116.6 . .
C33 N9 C32 122.6(4) . .
C33 N9 H9A 118.7 . .
C32 N9 H9A 118.7 . .
C33 N10 C34 122.9(5) . .
C33 N10 H10A 118.6 . .
C34 N10 H10A 118.6 . .
C2 C1 C6 121.5(5) . .
C2 C1 N1 119.5(5) . .
C6 C1 N1 119.0(5) . .
C1 C2 C3 120.6(5) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C2 C3 C4 119.8(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
N2 C4 C3 125.0(5) . .
N2 C4 C5 116.6(5) . .
C3 C4 C5 118.3(5) . .
C6 C5 C4 121.5(5) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C1 118.2(5) . .
C5 C6 H6 120.9 . .
C1 C6 H6 120.9 . .
O3 C7 N3 123.7(5) . .
O3 C7 N2 124.5(5) . .
N3 C7 N2 111.8(5) . .
C9 C8 C13 118.0(5) . .
C9 C8 N3 123.8(5) . .
C13 C8 N3 118.1(5) . .
C10 C9 C8 121.4(5) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 C9 120.1(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.1(5) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 119.7(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C8 120.6(5) . .
C12 C13 N4 118.6(5) . .
C8 C13 N4 120.7(5) . .
O4 C14 N5 124.7(5) . .
O4 C14 N4 123.8(5) . .
N5 C14 N4 111.4(5) . .
C16 C15 N5 121.6(4) . .
C16 C15 C17 120.7(5) . .
N5 C15 C17 117.7(5) . .
C15 C16 C19 120.7(5) . 2_675
C15 C16 H16 119.6 . .
C19 C16 H16 119.6 2_675 .
C18 C17 C15 122.9(5) . .
C18 C17 C17 118.9(5) . 2_675
C15 C17 C17 118.2(6) . 2_675
C19 C18 C17 120.2(5) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C16 121.2(5) . 2_675
C18 C19 H19 119.4 . .
C16 C19 H19 119.4 2_675 .
C25 C20 C21 120.8(6) . .
C25 C20 N6 119.7(6) . .
C21 C20 N6 119.5(6) . .
C22 C21 C20 119.5(6) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 121.1(6) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
N7 C23 C22 123.2(5) . .
N7 C23 C24 117.8(5) . .
C22 C23 C24 118.9(6) . .
C25 C24 C23 119.8(6) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C20 C25 C24 119.8(6) . .
C20 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
O7 C26 N8 123.7(5) . .
O7 C26 N7 122.7(5) . .
N8 C26 N7 113.6(5) . .
C28 C27 C32 117.5(5) . .
C28 C27 N8 123.5(5) . .
C32 C27 N8 119.0(5) . .
C29 C28 C27 121.6(6) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 121.0(5) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 C31 118.8(6) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C32 C31 C30 120.7(6) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C27 120.2(5) . .
C31 C32 N9 117.6(5) . .
C27 C32 N9 122.0(5) . .
O8 C33 N10 124.9(5) . .
O8 C33 N9 123.2(5) . .
N10 C33 N9 111.8(5) . .
C35 C34 N10 121.5(5) . .
C35 C34 C36 121.4(5) . .
N10 C34 C36 117.0(5) . .
C34 C35 C38 120.4(5) . 2_765
C34 C35 H35 119.8 . .
C38 C35 H35 119.8 2_765 .
C37 C36 C34 123.5(5) . .
C37 C36 C36 119.1(6) . 2_765
C34 C36 C36 117.3(6) . 2_765
C38 C37 C36 121.3(5) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C35 120.5(6) . 2_765
C37 C38 H38 119.8 . .
C35 C38 H38 119.8 2_765 .
S3 C39 H39A 109.5 . .
S3 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
S3 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
S3 C40 H40A 109.5 . .
S3 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
S3 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
S1 C41 H41A 109.5 . .
S1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
S1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
S1 C42 H42A 109.5 . .
S1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
S1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
S2 C43 H43A 109.5 . .
S2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
S2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
S2 C44 H44A 109.5 . .
S2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
S2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
S4 C45 H45A 109.5 . .
S4 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
S4 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
S4 C46 H46A 109.5 . .
S4 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
S4 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O10 1.516(4) .
S1 C42 1.763(6) .
S1 C41 1.779(6) .
S2 O11 1.512(4) .
S2 C44 1.782(6) .
S2 C43 1.788(6) .
S3 O9 1.500(5) .
S3 C39 1.755(6) .
S3 C40 1.780(6) .
S4 O12 1.504(5) .
S4 C46 1.782(8) .
S4 C45 1.783(7) .
O1 N1 1.226(6) .
O2 N1 1.235(6) .
O3 C7 1.227(6) .
O4 C14 1.221(6) .
O5 N6 1.231(7) .
O6 N6 1.223(6) .
O7 C26 1.234(6) .
O8 C33 1.213(6) .
N1 C1 1.469(7) .
N2 C7 1.381(7) .
N2 C4 1.388(7) .
N2 H2A 0.8800 .
N3 C7 1.373(7) .
N3 C8 1.413(6) .
N3 H3A 0.8800 .
N4 C14 1.392(7) .
N4 C13 1.435(6) .
N4 H4A 0.8800 .
N5 C14 1.383(6) .
N5 C15 1.413(6) .
N5 H5A 0.8800 .
N6 C20 1.459(8) .
N7 C26 1.381(7) .
N7 C23 1.385(7) .
N7 H7A 0.8800 .
N8 C26 1.364(7) .
N8 C27 1.411(7) .
N8 H8A 0.8800 .
N9 C33 1.388(6) .
N9 C32 1.427(6) .
N9 H9A 0.8800 .
N10 C33 1.381(7) .
N10 C34 1.430(6) .
N10 H10A 0.8800 .
C1 C2 1.370(8) .
C1 C6 1.389(8) .
C2 C3 1.380(8) .
C2 H2 0.9500 .
C3 C4 1.404(8) .
C3 H3 0.9500 .
C4 C5 1.410(8) .
C5 C6 1.381(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C8 C9 1.392(7) .
C8 C13 1.406(7) .
C9 C10 1.385(8) .
C9 H9 0.9500 .
C10 C11 1.375(8) .
C10 H10 0.9500 .
C11 C12 1.394(7) .
C11 H11 0.9500 .
C12 C13 1.392(7) .
C12 H12 0.9500 .
C15 C16 1.359(7) .
C15 C17 1.429(7) .
C16 C19 1.404(8) 2_675
C16 H16 0.9500 .
C17 C18 1.419(7) .
C17 C17 1.445(10) 2_675
C18 C19 1.368(7) .
C18 H18 0.9500 .
C19 C16 1.404(8) 2_675
C19 H19 0.9500 .
C20 C25 1.380(9) .
C20 C21 1.392(8) .
C21 C22 1.377(8) .
C21 H21 0.9500 .
C22 C23 1.392(8) .
C22 H22 0.9500 .
C23 C24 1.409(8) .
C24 C25 1.395(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C27 C28 1.404(7) .
C27 C32 1.407(8) .
C28 C29 1.359(8) .
C28 H28 0.9500 .
C29 C30 1.383(8) .
C29 H29 0.9500 .
C30 C31 1.392(8) .
C30 H30 0.9500 .
C31 C32 1.390(8) .
C31 H31 0.9500 .
C34 C35 1.361(8) .
C34 C36 1.439(7) .
C35 C38 1.412(7) 2_765
C35 H35 0.9500 .
C36 C37 1.411(8) .
C36 C36 1.444(10) 2_765
C37 C38 1.366(7) .
C37 H37 0.9500 .
C38 C35 1.412(7) 2_765
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
