#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210078.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_7210078
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            'C102 H174 N14 O16 S2'
_chemical_formula_weight         1916.67
_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                94.690(15)
_cell_angle_beta                 100.617(17)
_cell_angle_gamma                99.018(16)
_cell_formula_units_Z            1
_cell_length_a                   9.538(12)
_cell_length_b                   13.957(17)
_cell_length_c                   22.00(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2824(6)
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0790
_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+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                5313
_reflns_number_total             9520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26982e.txt
_cod_data_source_block           2
_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_sg_symbol_H-M      'P-1 '
_cod_database_code               7210078
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 0.54319(12) 0.87063(7) 0.22414(5) 0.0248(3) Uani 1 1 d .
O1 O 1.0849(5) 0.6328(3) 0.54827(18) 0.0753(14) Uani 1 1 d .
O2 O 1.0973(5) 0.7902(3) 0.5491(2) 0.0938(15) Uani 1 1 d U
O3 O 0.5363(3) 0.48901(19) 0.27751(14) 0.0373(8) Uani 1 1 d .
O4 O 0.2402(3) 0.6710(2) -0.00813(13) 0.0391(8) Uani 1 1 d .
O5 O 0.5792(3) 0.78856(18) 0.18296(12) 0.0280(7) Uani 1 1 d .
O6 O 0.4104(3) 0.9024(2) 0.18989(14) 0.0391(8) Uani 1 1 d .
O7 O 0.5130(4) 0.8290(2) 0.28261(13) 0.0410(8) Uani 1 1 d .
O8 O 0.6688(3) 0.95186(19) 0.23940(15) 0.0402(8) Uani 1 1 d .
N1 N 1.0552(9) 0.7069(5) 0.5217(4) 0.0290(19) Uani 0.60 1 d PU
N1' N 1.021(2) 0.6966(13) 0.5350(8) 0.074(6) Uani 0.40 1 d PU
N2 N 0.6119(4) 0.6572(2) 0.30334(15) 0.0273(8) Uani 1 1 d .
H2A H 0.5954 0.7137 0.2913 0.033 Uiso 1 1 calc R
N3 N 0.4482(4) 0.5995(2) 0.21252(15) 0.0255(8) Uani 1 1 d .
H3A H 0.4676 0.6611 0.2061 0.031 Uiso 1 1 calc R
N4 N 0.3455(4) 0.6673(2) 0.09691(15) 0.0268(8) Uani 1 1 d .
H4A H 0.4106 0.7019 0.1276 0.032 Uiso 1 1 calc R
N5 N 0.3804(4) 0.8105(2) 0.05221(16) 0.0348(10) Uani 1 1 d .
H5A H 0.4257 0.8331 0.0905 0.042 Uiso 1 1 calc R
N6 N 0.0077(4) 0.7493(2) 0.20977(18) 0.0340(9) Uani 1 1 d .
N7 N 0.5680(4) 0.2060(2) 0.29034(16) 0.0321(9) Uani 1 1 d .
C1 C 0.9319(6) 0.6906(3) 0.4681(2) 0.0439(13) Uani 1 1 d .
C2 C 0.8777(5) 0.5960(3) 0.4377(2) 0.0410(12) Uani 1 1 d .
H2 H 0.9130 0.5415 0.4542 0.049 Uiso 1 1 calc R
C3 C 0.7703(5) 0.5817(3) 0.3824(2) 0.0351(11) Uani 1 1 d .
H3 H 0.7350 0.5178 0.3615 0.042 Uiso 1 1 calc R
C4 C 0.7153(5) 0.6618(3) 0.35818(19) 0.0276(10) Uani 1 1 d .
C5 C 0.7723(5) 0.7571(3) 0.3906(2) 0.0433(13) Uani 1 1 d .
H5 H 0.7359 0.8118 0.3751 0.052 Uiso 1 1 calc R
C6 C 0.8797(6) 0.7716(3) 0.4445(2) 0.0539(15) Uani 1 1 d .
H6 H 0.9172 0.8355 0.4650 0.065 Uiso 1 1 calc R
C7 C 0.5307(5) 0.5734(3) 0.26489(19) 0.0246(10) Uani 1 1 d .
C8 C 0.3331(4) 0.5380(3) 0.16648(19) 0.0239(10) Uani 1 1 d .
C9 C 0.2675(5) 0.4461(3) 0.1799(2) 0.0306(11) Uani 1 1 d .
H9 H 0.2993 0.4239 0.2190 0.037 Uiso 1 1 calc R
C10 C 0.1546(5) 0.3871(3) 0.1352(2) 0.0353(12) Uani 1 1 d .
H10 H 0.1111 0.3254 0.1444 0.042 Uiso 1 1 calc R
C11 C 0.1065(5) 0.4191(3) 0.0774(2) 0.0314(11) Uani 1 1 d .
H11 H 0.0313 0.3789 0.0475 0.038 Uiso 1 1 calc R
C12 C 0.1694(5) 0.5101(3) 0.0641(2) 0.0303(11) Uani 1 1 d .
H12 H 0.1360 0.5316 0.0250 0.036 Uiso 1 1 calc R
C13 C 0.2837(4) 0.5716(3) 0.10846(19) 0.0248(10) Uani 1 1 d .
C14 C 0.3143(5) 0.7122(3) 0.0423(2) 0.0296(11) Uani 1 1 d .
C15 C 0.3825(5) 0.8786(3) 0.0066(2) 0.0298(11) Uani 1 1 d .
C16 C 0.4999(5) 0.9631(3) 0.02136(18) 0.0258(10) Uani 1 1 d .
C17 C 0.6126(5) 0.9759(3) 0.07669(19) 0.0286(10) Uani 1 1 d .
H17 H 0.6149 0.9268 0.1042 0.034 Uiso 1 1 calc R
C18 C 0.7173(5) 1.0599(3) 0.0896(2) 0.0325(11) Uani 1 1 d .
H18 H 0.7886 1.0683 0.1269 0.039 Uiso 1 1 calc R
C19 C 0.7213(5) 1.1336(3) 0.0490(2) 0.0323(11) Uani 1 1 d .
H19 H 0.7935 1.1907 0.0593 0.039 Uiso 1 1 calc R
C20 C 0.0520(5) 0.7789(3) 0.1489(2) 0.0407(12) Uani 1 1 d .
H20A H 0.0822 0.7224 0.1279 0.049 Uiso 1 1 calc R
H20B H 0.1375 0.8320 0.1599 0.049 Uiso 1 1 calc R
C21 C -0.0668(6) 0.8137(4) 0.1019(3) 0.0537(15) Uani 1 1 d .
H21A H -0.1448 0.7578 0.0837 0.064 Uiso 1 1 calc R
H21B H -0.1098 0.8632 0.1237 0.064 Uiso 1 1 calc R
C22 C 0.0010(6) 0.8584(3) 0.0497(3) 0.0541(15) Uani 1 1 d .
H22A H -0.0775 0.8661 0.0151 0.065 Uiso 1 1 calc R
H22B H 0.0586 0.8128 0.0334 0.065 Uiso 1 1 calc R
C23 C 0.1005(6) 0.9595(3) 0.0724(3) 0.0573(15) Uani 1 1 d .
H23A H 0.0449 1.0045 0.0897 0.086 Uiso 1 1 calc R
H23B H 0.1366 0.9860 0.0372 0.086 Uiso 1 1 calc R
H23C H 0.1825 0.9515 0.1045 0.086 Uiso 1 1 calc R
C24 C -0.0358(5) 0.8356(3) 0.2463(2) 0.0416(13) Uani 1 1 d .
H24A H -0.0619 0.8141 0.2852 0.050 Uiso 1 1 calc R
H24B H -0.1229 0.8537 0.2211 0.050 Uiso 1 1 calc R
C25 C 0.0870(6) 0.9281(3) 0.2632(3) 0.0631(17) Uani 1 1 d .
H25A H 0.1700 0.9126 0.2926 0.076 Uiso 1 1 calc R
H25B H 0.1211 0.9455 0.2250 0.076 Uiso 1 1 calc R
C26 C 0.0347(7) 1.0157(4) 0.2926(3) 0.072(2) Uani 1 1 d .
H26A H 0.1105 1.0744 0.2969 0.086 Uiso 1 1 calc R
H26B H -0.0532 1.0278 0.2647 0.086 Uiso 1 1 calc R
C27 C 0.0018(8) 1.0005(5) 0.3536(3) 0.085(2) Uani 1 1 d .
H27A H -0.0943 0.9601 0.3485 0.128 Uiso 1 1 calc R
H27B H 0.0028 1.0638 0.3768 0.128 Uiso 1 1 calc R
H27C H 0.0746 0.9676 0.3767 0.128 Uiso 1 1 calc R
C28 C 0.1389(5) 0.7152(3) 0.2480(2) 0.0361(12) Uani 1 1 d .
H28A H 0.1579 0.6571 0.2240 0.043 Uiso 1 1 calc R
H28B H 0.2244 0.7673 0.2519 0.043 Uiso 1 1 calc R
C29 C 0.1272(5) 0.6892(3) 0.3136(2) 0.0427(12) Uani 1 1 d .
H29A H 0.0405 0.6385 0.3111 0.051 Uiso 1 1 calc R
H29B H 0.1158 0.7478 0.3396 0.051 Uiso 1 1 calc R
C30 C 0.2647(6) 0.6508(3) 0.3446(2) 0.0472(13) Uani 1 1 d .
H30A H 0.2705 0.5894 0.3200 0.057 Uiso 1 1 calc R
H30B H 0.3513 0.6991 0.3428 0.057 Uiso 1 1 calc R
C31 C 0.2690(7) 0.6317(5) 0.4122(3) 0.0773(19) Uani 1 1 d .
H31A H 0.2599 0.6914 0.4368 0.116 Uiso 1 1 calc R
H31B H 0.3611 0.6118 0.4291 0.116 Uiso 1 1 calc R
H31C H 0.1886 0.5796 0.4142 0.116 Uiso 1 1 calc R
C32 C -0.1280(5) 0.6676(3) 0.1951(2) 0.0331(11) Uani 1 1 d .
H32A H -0.2091 0.6932 0.1706 0.040 Uiso 1 1 calc R
H32B H -0.1557 0.6518 0.2348 0.040 Uiso 1 1 calc R
C33 C -0.1091(5) 0.5716(3) 0.1586(2) 0.0418(13) Uani 1 1 d .
H33A H -0.0411 0.5388 0.1856 0.050 Uiso 1 1 calc R
H33B H -0.0671 0.5875 0.1219 0.050 Uiso 1 1 calc R
C34 C -0.2575(6) 0.5013(3) 0.1366(2) 0.0470(14) Uani 1 1 d .
H34A H -0.2394 0.4356 0.1233 0.056 Uiso 1 1 calc R
H34B H -0.3070 0.4956 0.1723 0.056 Uiso 1 1 calc R
C35 C -0.3582(6) 0.5348(4) 0.0828(2) 0.0551(15) Uani 1 1 d .
H35A H -0.3809 0.5983 0.0963 0.083 Uiso 1 1 calc R
H35B H -0.4480 0.4868 0.0706 0.083 Uiso 1 1 calc R
H35C H -0.3100 0.5407 0.0473 0.083 Uiso 1 1 calc R
C36 C 0.7093(5) 0.2769(3) 0.2901(2) 0.0408(12) Uani 1 1 d .
H36A H 0.6853 0.3293 0.2644 0.049 Uiso 1 1 calc R
H36B H 0.7500 0.3079 0.3332 0.049 Uiso 1 1 calc R
C37 C 0.8254(6) 0.2305(4) 0.2659(3) 0.0542(15) Uani 1 1 d .
H37A H 0.8677 0.1907 0.2973 0.065 Uiso 1 1 calc R
H37B H 0.7794 0.1861 0.2276 0.065 Uiso 1 1 calc R
C38 C 0.9441(8) 0.3028(5) 0.2517(4) 0.111(3) Uani 1 1 d .
H38A H 0.9099 0.3214 0.2097 0.133 Uiso 1 1 calc R
H38B H 1.0267 0.2687 0.2489 0.133 Uiso 1 1 calc R
C39 C 1.0021(8) 0.3961(5) 0.2950(4) 0.095(2) Uani 1 1 d .
H39A H 0.9238 0.4334 0.2969 0.143 Uiso 1 1 calc R
H39B H 1.0797 0.4352 0.2795 0.143 Uiso 1 1 calc R
H39C H 1.0403 0.3802 0.3367 0.143 Uiso 1 1 calc R
C40 C 0.6087(5) 0.1272(3) 0.3331(2) 0.0405(12) Uani 1 1 d .
H40A H 0.6668 0.0867 0.3125 0.049 Uiso 1 1 calc R
H40B H 0.6715 0.1608 0.3723 0.049 Uiso 1 1 calc R
C41 C 0.4830(6) 0.0590(3) 0.3495(2) 0.0458(13) Uani 1 1 d .
H41A H 0.4278 0.0158 0.3120 0.055 Uiso 1 1 calc R
H41B H 0.4165 0.0975 0.3659 0.055 Uiso 1 1 calc R
C42 C 0.5479(6) -0.0030(3) 0.3998(2) 0.0483(14) Uani 1 1 d .
H42A H 0.6185 -0.0377 0.3834 0.058 Uiso 1 1 calc R
H42B H 0.6012 0.0415 0.4371 0.058 Uiso 1 1 calc R
C43 C 0.4338(7) -0.0780(4) 0.4192(3) 0.0694(19) Uani 1 1 d .
H43A H 0.3683 -0.0440 0.4388 0.104 Uiso 1 1 calc R
H43B H 0.4821 -0.1170 0.4489 0.104 Uiso 1 1 calc R
H43C H 0.3782 -0.1210 0.3824 0.104 Uiso 1 1 calc R
C44 C 0.4955(5) 0.1585(3) 0.2233(2) 0.0374(12) Uani 1 1 d .
H44A H 0.5499 0.1076 0.2112 0.045 Uiso 1 1 calc R
H44B H 0.3959 0.1256 0.2236 0.045 Uiso 1 1 calc R
C45 C 0.4877(6) 0.2295(3) 0.1736(2) 0.0428(13) Uani 1 1 d .
H45A H 0.5864 0.2519 0.1664 0.051 Uiso 1 1 calc R
H45B H 0.4509 0.2874 0.1891 0.051 Uiso 1 1 calc R
C46 C 0.3878(5) 0.1822(3) 0.1110(2) 0.0425(13) Uani 1 1 d .
H46A H 0.4185 0.1207 0.0973 0.051 Uiso 1 1 calc R
H46B H 0.2868 0.1660 0.1169 0.051 Uiso 1 1 calc R
C47 C 0.3947(6) 0.2526(4) 0.0601(2) 0.0540(15) Uani 1 1 d .
H47A H 0.3568 0.3111 0.0721 0.081 Uiso 1 1 calc R
H47B H 0.3363 0.2198 0.0203 0.081 Uiso 1 1 calc R
H47C H 0.4955 0.2713 0.0558 0.081 Uiso 1 1 calc R
C48 C 0.4648(6) 0.2648(3) 0.3160(2) 0.0451(13) Uani 1 1 d .
H48A H 0.3696 0.2217 0.3110 0.054 Uiso 1 1 calc R
H48B H 0.4507 0.3185 0.2901 0.054 Uiso 1 1 calc R
C49 C 0.5113(7) 0.3093(4) 0.3844(3) 0.0615(17) Uani 1 1 d .
H49A H 0.6004 0.3589 0.3898 0.074 Uiso 1 1 calc R
H49B H 0.5318 0.2577 0.4114 0.074 Uiso 1 1 calc R
C50 C 0.3838(8) 0.3582(5) 0.4028(3) 0.092(2) Uani 1 1 d DU
H50A H 0.3646 0.4083 0.3745 0.110 Uiso 1 1 calc R
H50B H 0.2954 0.3075 0.3950 0.110 Uiso 1 1 calc R
C51 C 0.4060(18) 0.4045(10) 0.4673(5) 0.256(7) Uani 1 1 d DU
H51A H 0.3626 0.3582 0.4926 0.384 Uiso 1 1 calc R
H51B H 0.3602 0.4626 0.4677 0.384 Uiso 1 1 calc R
H51C H 0.5101 0.4234 0.4844 0.384 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
O8 S1 O6 111.7(2) . .
O8 S1 O7 110.43(19) . .
O6 S1 O7 110.1(2) . .
O8 S1 O5 109.21(19) . .
O6 S1 O5 108.22(18) . .
O7 S1 O5 106.96(18) . .
N1' O1 N1 22.7(9) . .
N1 O2 N1' 20.9(8) . .
O2 N1 O1 120.6(7) . .
O2 N1 C1 118.7(6) . .
O1 N1 C1 117.5(5) . .
O1 N1' O2 116.7(15) . .
O1 N1' C1 118.6(13) . .
O2 N1' C1 106.3(12) . .
C4 N2 C7 128.2(3) . .
C4 N2 H2A 115.9 . .
C7 N2 H2A 115.9 . .
C7 N3 C8 128.3(3) . .
C7 N3 H3A 115.8 . .
C8 N3 H3A 115.8 . .
C14 N4 C13 127.7(3) . .
C14 N4 H4A 116.2 . .
C13 N4 H4A 116.2 . .
C14 N5 C15 127.1(3) . .
C14 N5 H5A 116.5 . .
C15 N5 H5A 116.5 . .
C28 N6 C20 106.7(3) . .
C28 N6 C24 111.1(3) . .
C20 N6 C24 111.2(3) . .
C28 N6 C32 111.7(3) . .
C20 N6 C32 110.4(3) . .
C24 N6 C32 105.8(3) . .
C48 N7 C36 107.9(3) . .
C48 N7 C40 111.1(4) . .
C36 N7 C40 107.2(4) . .
C48 N7 C44 109.1(4) . .
C36 N7 C44 110.8(3) . .
C40 N7 C44 110.9(3) . .
C2 C1 C6 120.7(4) . .
C2 C1 N1 120.0(5) . .
C6 C1 N1 119.1(5) . .
C2 C1 N1' 115.7(8) . .
C6 C1 N1' 121.9(8) . .
N1 C1 N1' 18.6(7) . .
C1 C2 C3 119.9(4) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.4(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
N2 C4 C3 125.7(3) . .
N2 C4 C5 116.2(4) . .
C3 C4 C5 118.1(4) . .
C6 C5 C4 121.6(4) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C1 119.2(4) . .
C5 C6 H6 120.4 . .
C1 C6 H6 120.4 . .
O3 C7 N3 126.1(3) . .
O3 C7 N2 123.3(4) . .
N3 C7 N2 110.6(3) . .
C9 C8 C13 119.8(4) . .
C9 C8 N3 120.3(4) . .
C13 C8 N3 119.8(3) . .
C10 C9 C8 120.1(4) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 120.5(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 119.8(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 121.1(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C8 C13 C12 118.7(4) . .
C8 C13 N4 119.2(3) . .
C12 C13 N4 122.0(4) . .
O4 C14 N5 124.1(4) . .
O4 C14 N4 125.3(4) . .
N5 C14 N4 110.5(3) . .
C19 C15 N5 122.9(4) 2_675 .
C19 C15 C16 121.0(4) 2_675 .
N5 C15 C16 116.1(4) . .
C17 C16 C16 119.6(4) . 2_675
C17 C16 C15 122.6(4) . .
C16 C16 C15 117.8(5) 2_675 .
C18 C17 C16 119.9(4) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 122.2(4) . .
C17 C18 H18 118.9 . .
C19 C18 H18 118.9 . .
C15 C19 C18 119.4(4) 2_675 .
C15 C19 H19 120.3 2_675 .
C18 C19 H19 120.3 . .
N6 C20 C21 115.6(4) . .
N6 C20 H20A 108.4 . .
C21 C20 H20A 108.4 . .
N6 C20 H20B 108.4 . .
C21 C20 H20B 108.4 . .
H20A C20 H20B 107.4 . .
C22 C21 C20 109.4(4) . .
C22 C21 H21A 109.8 . .
C20 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C21 C22 C23 112.8(4) . .
C21 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
C21 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N6 C24 C25 113.4(4) . .
N6 C24 H24A 108.9 . .
C25 C24 H24A 108.9 . .
N6 C24 H24B 108.9 . .
C25 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
C26 C25 C24 112.0(5) . .
C26 C25 H25A 109.2 . .
C24 C25 H25A 109.2 . .
C26 C25 H25B 109.2 . .
C24 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C27 C26 C25 112.4(5) . .
C27 C26 H26A 109.1 . .
C25 C26 H26A 109.1 . .
C27 C26 H26B 109.1 . .
C25 C26 H26B 109.1 . .
H26A C26 H26B 107.9 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 N6 117.1(4) . .
C29 C28 H28A 108.0 . .
N6 C28 H28A 108.0 . .
C29 C28 H28B 108.0 . .
N6 C28 H28B 108.0 . .
H28A C28 H28B 107.3 . .
C28 C29 C30 110.7(4) . .
C28 C29 H29A 109.5 . .
C30 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C31 C30 C29 114.4(5) . .
C31 C30 H30A 108.7 . .
C29 C30 H30A 108.7 . .
C31 C30 H30B 108.7 . .
C29 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N6 C32 C33 115.0(4) . .
N6 C32 H32A 108.5 . .
C33 C32 H32A 108.5 . .
N6 C32 H32B 108.5 . .
C33 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
C32 C33 C34 110.9(4) . .
C32 C33 H33A 109.5 . .
C34 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 108.0 . .
C35 C34 C33 113.6(4) . .
C35 C34 H34A 108.9 . .
C33 C34 H34A 108.9 . .
C35 C34 H34B 108.9 . .
C33 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 N7 115.1(4) . .
C37 C36 H36A 108.5 . .
N7 C36 H36A 108.5 . .
C37 C36 H36B 108.5 . .
N7 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C38 C37 C36 113.7(5) . .
C38 C37 H37A 108.8 . .
C36 C37 H37A 108.8 . .
C38 C37 H37B 108.8 . .
C36 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C37 C38 C39 119.5(6) . .
C37 C38 H38A 107.4 . .
C39 C38 H38A 107.4 . .
C37 C38 H38B 107.4 . .
C39 C38 H38B 107.4 . .
H38A C38 H38B 107.0 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 N7 116.6(4) . .
C41 C40 H40A 108.2 . .
N7 C40 H40A 108.2 . .
C41 C40 H40B 108.2 . .
N7 C40 H40B 108.2 . .
H40A C40 H40B 107.3 . .
C40 C41 C42 107.7(4) . .
C40 C41 H41A 110.2 . .
C42 C41 H41A 110.2 . .
C40 C41 H41B 110.2 . .
C42 C41 H41B 110.2 . .
H41A C41 H41B 108.5 . .
C43 C42 C41 113.6(5) . .
C43 C42 H42A 108.8 . .
C41 C42 H42A 108.8 . .
C43 C42 H42B 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 N7 115.0(3) . .
C45 C44 H44A 108.5 . .
N7 C44 H44A 108.5 . .
C45 C44 H44B 108.5 . .
N7 C44 H44B 108.5 . .
H44A C44 H44B 107.5 . .
C44 C45 C46 112.3(4) . .
C44 C45 H45A 109.1 . .
C46 C45 H45A 109.1 . .
C44 C45 H45B 109.1 . .
C46 C45 H45B 109.1 . .
H45A C45 H45B 107.9 . .
C47 C46 C45 110.7(4) . .
C47 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N7 C48 C49 116.7(4) . .
N7 C48 H48A 108.1 . .
C49 C48 H48A 108.1 . .
N7 C48 H48B 108.1 . .
C49 C48 H48B 108.1 . .
H48A C48 H48B 107.3 . .
C48 C49 C50 108.3(5) . .
C48 C49 H49A 110.0 . .
C50 C49 H49A 110.0 . .
C48 C49 H49B 110.0 . .
C50 C49 H49B 110.0 . .
H49A C49 H49B 108.4 . .
C51 C50 C49 117.0(8) . .
C51 C50 H50A 108.0 . .
C49 C50 H50A 108.0 . .
C51 C50 H50B 108.0 . .
C49 C50 H50B 108.0 . .
H50A C50 H50B 107.3 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O8 1.483(3) .
S1 O6 1.500(3) .
S1 O7 1.510(3) .
S1 O5 1.523(3) .
O1 N1' 1.185(19) .
O1 N1 1.274(9) .
O2 N1 1.235(8) .
O2 N1' 1.373(17) .
O3 C7 1.239(5) .
O4 C14 1.242(5) .
N1 C1 1.478(9) .
N1' C1 1.545(18) .
N2 C4 1.401(5) .
N2 C7 1.413(5) .
N2 H2A 0.8800 .
N3 C7 1.380(5) .
N3 C8 1.455(5) .
N3 H3A 0.8800 .
N4 C14 1.404(5) .
N4 C13 1.434(5) .
N4 H4A 0.8800 .
N5 C14 1.400(5) .
N5 C15 1.437(5) .
N5 H5A 0.8800 .
N6 C28 1.537(6) .
N6 C20 1.545(6) .
N6 C24 1.546(5) .
N6 C32 1.550(5) .
N7 C48 1.532(6) .
N7 C36 1.543(6) .
N7 C40 1.554(6) .
N7 C44 1.554(5) .
C1 C2 1.404(6) .
C1 C6 1.404(7) .
C2 C3 1.416(6) .
C2 H2 0.9500 .
C3 C4 1.409(6) .
C3 H3 0.9500 .
C4 C5 1.431(5) .
C5 C6 1.394(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C8 C9 1.416(6) .
C8 C13 1.420(6) .
C9 C10 1.416(6) .
C9 H9 0.9500 .
C10 C11 1.402(6) .
C10 H10 0.9500 .
C11 C12 1.395(6) .
C11 H11 0.9500 .
C12 C13 1.434(5) .
C12 H12 0.9500 .
C15 C19 1.404(6) 2_675
C15 C16 1.463(6) .
C16 C17 1.446(6) .
C16 C16 1.449(8) 2_675
C17 C18 1.389(6) .
C17 H17 0.9500 .
C18 C19 1.416(6) .
C18 H18 0.9500 .
C19 C15 1.404(6) 2_675
C19 H19 0.9500 .
C20 C21 1.553(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.547(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.559(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.570(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.530(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.458(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.536(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.556(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.528(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.557(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.561(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.534(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.522(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.490(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.512(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.527(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.558(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.534(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.534(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.552(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.552(7) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.534(7) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.583(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.474(8) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
