#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105166.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_7105166
loop_
_publ_author_name
'Saeed, Musabbir A'
'Fronczek, Frank R'
'Huang, Ming-Ju'
'Alamgir Hossain, Md'
_publ_section_title
;
 Unusual bridging of three nitrates with two bridgehead protons in an
 octaprotonated azacryptand.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              404
_journal_page_last               406
_journal_paper_doi               10.1039/b923013k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C30 H56 N8 S3, 8(N O3), H N O3, 6(H2 O)'
_chemical_formula_sum            'C30 H69 N17 O33 S3'
_chemical_formula_weight         1292.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 106.553(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.394(2)
_cell_length_b                   13.713(2)
_cell_length_c                   23.772(3)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     5435.2(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       'ω and φ 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  0.040
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40019
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.84
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9562
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.088
_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)+(0.1553P)²+1.6394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.243
_refine_ls_wR_factor_ref         0.278
_reflns_number_gt                6444
_reflns_number_total             9562
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b923013k.txt
_cod_data_source_block           THEACRNO3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7105166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.94629(8) 0.38225(10) 0.52823(6) 0.0328(3) Uani 1 1 d . . .
S2 S 0.90793(8) -0.18680(11) 0.55307(6) 0.0347(4) Uani 1 1 d . . .
S3 S 0.43748(8) 0.14925(10) 0.40071(5) 0.0315(3) Uani 1 1 d . . .
N1 N 0.7438(3) 0.1608(3) 0.6038(2) 0.0383(11) Uani 1 1 d . . .
H1N H 0.7519 0.1618 0.5668 0.046 Uiso 1 1 calc R . .
N2 N 0.8450(3) 0.4045(3) 0.64475(19) 0.0341(11) Uani 1 1 d . . .
H21N H 0.8508 0.4107 0.6843 0.041 Uiso 1 1 calc R . .
H22N H 0.7982 0.4351 0.6247 0.041 Uiso 1 1 calc R . .
N3 N 0.8569(3) 0.3483(3) 0.36909(18) 0.0308(10) Uani 1 1 d . . .
H31N H 0.8089 0.3810 0.3625 0.037 Uiso 1 1 calc R . .
H32N H 0.8671 0.3402 0.3335 0.037 Uiso 1 1 calc R . .
N4 N 0.7539(2) 0.1094(3) 0.37538(18) 0.0267(9) Uani 1 1 d . . .
H4N H 0.7467 0.1205 0.4122 0.032 Uiso 1 1 calc R . .
N5 N 0.8564(3) -0.0708(3) 0.66056(18) 0.0319(10) Uani 1 1 d . . .
H51N H 0.8609 -0.0579 0.6993 0.038 Uiso 1 1 calc R . .
H52N H 0.9031 -0.0510 0.6532 0.038 Uiso 1 1 calc R . .
N6 N 0.8793(3) -0.1194(3) 0.4121(2) 0.0361(11) Uani 1 1 d . . .
H61N H 0.9223 -0.0910 0.4389 0.043 Uiso 1 1 calc R . .
H62N H 0.8905 -0.1215 0.3765 0.043 Uiso 1 1 calc R . .
N7 N 0.5181(3) 0.1704(6) 0.5469(2) 0.0631(19) Uani 1 1 d . . .
H71N H 0.5095 0.1626 0.5831 0.076 Uiso 1 1 calc R . .
H72N H 0.5130 0.1101 0.5292 0.076 Uiso 1 1 calc R . .
N8 N 0.5317(2) 0.1010(3) 0.29770(18) 0.0287(9) Uani 1 1 d . . .
H81N H 0.5249 0.0496 0.3207 0.034 Uiso 1 1 calc R . .
H82N H 0.5315 0.0763 0.2617 0.034 Uiso 1 1 calc R . .
C1 C 0.7622(4) 0.2610(5) 0.6337(3) 0.0507(16) Uani 1 1 d . . .
H1A H 0.7188 0.3073 0.6150 0.061 Uiso 1 1 calc R . .
H1B H 0.7645 0.2551 0.6756 0.061 Uiso 1 1 calc R . .
C2 C 0.8401(4) 0.2990(5) 0.6287(3) 0.0479(15) Uani 1 1 d . . .
H2A H 0.8433 0.2909 0.5880 0.057 Uiso 1 1 calc R . .
H2B H 0.8851 0.2629 0.6554 0.057 Uiso 1 1 calc R . .
C3 C 0.9142(4) 0.4524(5) 0.6304(2) 0.0394(13) Uani 1 1 d . . .
H3A H 0.9634 0.4138 0.6476 0.047 Uiso 1 1 calc R . .
H3B H 0.9224 0.5181 0.6482 0.047 Uiso 1 1 calc R . .
C4 C 0.9010(3) 0.4611(4) 0.5657(2) 0.0347(12) Uani 1 1 d . . .
C5 C 0.8558(3) 0.5259(4) 0.5278(2) 0.0360(13) Uani 1 1 d . . .
H5 H 0.8253 0.5750 0.5398 0.043 Uiso 1 1 calc R . .
C6 C 0.8569(3) 0.5156(4) 0.4701(2) 0.0371(13) Uani 1 1 d . . .
H6 H 0.8281 0.5568 0.4391 0.045 Uiso 1 1 calc R . .
C7 C 0.9037(3) 0.4399(4) 0.4627(2) 0.0307(12) Uani 1 1 d . . .
C8 C 0.9225(3) 0.4097(4) 0.4081(2) 0.0345(13) Uani 1 1 d . . .
H8A H 0.9732 0.3722 0.4186 0.041 Uiso 1 1 calc R . .
H8B H 0.9305 0.4686 0.3864 0.041 Uiso 1 1 calc R . .
C9 C 0.8489(3) 0.2509(4) 0.3941(2) 0.0344(12) Uani 1 1 d . . .
H9A H 0.8407 0.2575 0.4334 0.041 Uiso 1 1 calc R . .
H9B H 0.8977 0.2115 0.3976 0.041 Uiso 1 1 calc R . .
C10 C 0.7768(3) 0.2033(4) 0.3519(2) 0.0307(12) Uani 1 1 d . . .
H10A H 0.7308 0.2488 0.3439 0.037 Uiso 1 1 calc R . .
H10B H 0.7888 0.1902 0.3143 0.037 Uiso 1 1 calc R . .
C11 C 0.8006(3) 0.0919(4) 0.6435(3) 0.0385(13) Uani 1 1 d . . .
H11A H 0.7938 0.0966 0.6834 0.046 Uiso 1 1 calc R . .
H11B H 0.8562 0.1114 0.6460 0.046 Uiso 1 1 calc R . .
C12 C 0.7878(3) -0.0130(4) 0.6228(2) 0.0333(12) Uani 1 1 d . . .
H12A H 0.7362 -0.0378 0.6268 0.040 Uiso 1 1 calc R . .
H12B H 0.7868 -0.0178 0.5810 0.040 Uiso 1 1 calc R . .
C13 C 0.8467(3) -0.1790(4) 0.6504(2) 0.0347(12) Uani 1 1 d . . .
H13A H 0.8951 -0.2128 0.6746 0.042 Uiso 1 1 calc R . .
H13B H 0.8001 -0.2021 0.6628 0.042 Uiso 1 1 calc R . .
C14 C 0.8347(3) -0.2038(4) 0.5880(2) 0.0316(12) Uani 1 1 d . . .
C15 C 0.7650(3) -0.2370(4) 0.5497(2) 0.0356(13) Uani 1 1 d . . .
H15 H 0.7181 -0.2519 0.5609 0.043 Uiso 1 1 calc R . .
C16 C 0.7706(3) -0.2467(4) 0.4915(2) 0.0370(13) Uani 1 1 d . . .
H16 H 0.7275 -0.2683 0.4595 0.044 Uiso 1 1 calc R . .
C17 C 0.8436(3) -0.2221(4) 0.4863(2) 0.0344(13) Uani 1 1 d . . .
C18 C 0.8688(4) -0.2211(4) 0.4314(2) 0.0390(14) Uani 1 1 d . . .
H18A H 0.8279 -0.2551 0.3999 0.047 Uiso 1 1 calc R . .
H18B H 0.9200 -0.2570 0.4381 0.047 Uiso 1 1 calc R . .
C19 C 0.8064(3) -0.0584(4) 0.4062(2) 0.0301(11) Uani 1 1 d . . .
H19A H 0.7969 -0.0491 0.4450 0.036 Uiso 1 1 calc R . .
H19B H 0.7586 -0.0902 0.3797 0.036 Uiso 1 1 calc R . .
C20 C 0.8219(3) 0.0384(4) 0.3812(2) 0.0311(12) Uani 1 1 d . . .
H20A H 0.8718 0.0670 0.4071 0.037 Uiso 1 1 calc R . .
H20B H 0.8300 0.0277 0.3421 0.037 Uiso 1 1 calc R . .
C21 C 0.6581(3) 0.1374(5) 0.5996(2) 0.0438(15) Uani 1 1 d . . .
H21A H 0.6492 0.1447 0.6387 0.053 Uiso 1 1 calc R . .
H21B H 0.6466 0.0688 0.5870 0.053 Uiso 1 1 calc R . .
C22 C 0.6006(3) 0.2058(5) 0.5553(3) 0.0446(15) Uani 1 1 d . . .
H22A H 0.6059 0.2734 0.5706 0.054 Uiso 1 1 calc R . .
H22B H 0.6139 0.2055 0.5175 0.054 Uiso 1 1 calc R . .
C23 C 0.4545(4) 0.2369(7) 0.5104(3) 0.065(2) Uani 1 1 d . . .
H23A H 0.4010 0.2110 0.5092 0.078 Uiso 1 1 calc R . .
H23B H 0.4600 0.3022 0.5289 0.078 Uiso 1 1 calc R . .
C24 C 0.4603(3) 0.2464(5) 0.4489(2) 0.0407(15) Uani 1 1 d . . .
C25 C 0.4835(4) 0.3253(5) 0.4240(3) 0.0490(16) Uani 1 1 d . . .
H25 H 0.4980 0.3857 0.4437 0.059 Uiso 1 1 calc R . .
C26 C 0.4838(3) 0.3086(4) 0.3646(3) 0.0385(13) Uani 1 1 d . . .
H26 H 0.4983 0.3565 0.3406 0.046 Uiso 1 1 calc R . .
C27 C 0.4612(3) 0.2167(4) 0.3466(2) 0.0297(12) Uani 1 1 d . . .
C28 C 0.4624(3) 0.1708(4) 0.2898(2) 0.0297(11) Uani 1 1 d . . .
H28A H 0.4664 0.2225 0.2617 0.036 Uiso 1 1 calc R . .
H28B H 0.4114 0.1353 0.2730 0.036 Uiso 1 1 calc R . .
C29 C 0.6107(3) 0.1475(4) 0.3252(3) 0.0334(12) Uani 1 1 d . . .
H29A H 0.6109 0.1767 0.3633 0.040 Uiso 1 1 calc R . .
H29B H 0.6202 0.2002 0.2995 0.040 Uiso 1 1 calc R . .
C30 C 0.6772(3) 0.0713(4) 0.3347(3) 0.0352(12) Uani 1 1 d . . .
H30A H 0.6608 0.0115 0.3515 0.042 Uiso 1 1 calc R . .
H30B H 0.6859 0.0542 0.2965 0.042 Uiso 1 1 calc R . .
N9 N 0.9194(3) 0.1114(4) 0.5376(2) 0.0492(13) Uani 1 1 d . . .
O1 O 0.8449(3) 0.1069(5) 0.5171(2) 0.0732(16) Uani 1 1 d . . .
O2 O 0.9497(3) 0.1341(5) 0.5883(2) 0.0826(19) Uani 1 1 d . . .
O3 O 0.9634(3) 0.1022(4) 0.50476(19) 0.0626(13) Uani 1 1 d . . .
N10 N 0.6302(4) -0.0037(6) 0.4665(2) 0.0634(18) Uani 1 1 d . . .
O4 O 0.6683(5) 0.0722(6) 0.4669(3) 0.102(2) Uani 1 1 d . . .
O5 O 0.5830(4) -0.0129(4) 0.4980(2) 0.0742(17) Uani 1 1 d . . .
O6 O 0.6372(3) -0.0737(5) 0.4355(2) 0.0780(17) Uani 1 1 d . . .
O7 O 0.6905(3) 0.3593(4) 0.4173(2) 0.0721(15) Uani 1 1 d D . .
N11A N 0.7074(7) 0.3182(8) 0.4665(5) 0.044(2) Uiso 0.50 1 d PD A 1
O8A O 0.7329(7) 0.2362(7) 0.4779(5) 0.068(3) Uani 0.50 1 d PD A 1
O9A O 0.6898(8) 0.3708(11) 0.5068(6) 0.068(4) Uani 0.50 1 d PD A 1
N11B N 0.6933(8) 0.3823(9) 0.4674(5) 0.056(3) Uiso 0.50 1 d PD A 2
O8B O 0.7308(8) 0.3296(14) 0.5081(7) 0.092(6) Uani 0.50 1 d PD A 2
O9B O 0.6643(6) 0.4568(10) 0.4789(4) 0.079(4) Uani 0.50 1 d PD A 2
N12 N 0.9588(3) 0.3392(4) 0.2688(2) 0.0476(13) Uani 1 1 d . . .
O10 O 1.0089(2) 0.3382(3) 0.31685(16) 0.0419(10) Uani 1 1 d . . .
O11 O 0.8883(3) 0.3097(4) 0.26515(18) 0.0640(14) Uani 1 1 d . . .
O12 O 0.9752(3) 0.3648(4) 0.22328(18) 0.0577(13) Uani 1 1 d . . .
N13 N 0.9465(3) 0.4112(4) 0.7857(2) 0.0438(13) Uani 1 1 d . . .
O13 O 0.9865(2) 0.3795(3) 0.75435(16) 0.0421(10) Uani 1 1 d . . .
O14 O 0.8718(2) 0.4266(4) 0.76309(17) 0.0535(12) Uani 1 1 d . . .
O15 O 0.9785(2) 0.4301(4) 0.83890(16) 0.0578(13) Uani 1 1 d . . .
N14 N 0.5032(4) -0.1306(4) 0.3201(2) 0.0534(15) Uani 1 1 d . . .
O16 O 0.4832(3) -0.0645(3) 0.34736(17) 0.0444(10) Uani 1 1 d . . .
O17 O 0.4992(4) -0.2172(3) 0.3360(2) 0.0767(18) Uani 1 1 d . . .
O18 O 0.5291(5) -0.1097(4) 0.2782(3) 0.097(2) Uani 1 1 d . . .
N15 N 0.7078(4) 0.4487(5) 0.2632(2) 0.0589(16) Uani 1 1 d . . .
O19 O 0.7064(3) 0.3607(4) 0.2515(2) 0.0609(13) Uani 1 1 d . . .
O20 O 0.7355(4) 0.4773(5) 0.3167(2) 0.0814(18) Uani 1 1 d . . .
O21 O 0.6877(4) 0.5112(4) 0.2240(2) 0.0811(18) Uani 1 1 d . . .
N16 N 0.5769(6) 0.0780(5) 0.1633(3) 0.077(2) Uani 1 1 d . . .
O22 O 0.5146(4) 0.0600(3) 0.1801(2) 0.0766(18) Uani 1 1 d . . .
O23 O 0.5630(5) 0.0790(4) 0.1069(2) 0.088(2) Uani 1 1 d . . .
O24 O 0.6415(6) 0.0971(8) 0.1974(3) 0.133(3) Uani 1 1 d . . .
N17 N 0.8703(4) -0.0991(4) 0.7955(3) 0.0546(15) Uani 1 1 d . . .
O25 O 0.8758(5) -0.0193(6) 0.7784(3) 0.112(2) Uani 1 1 d . . .
O26 O 0.9032(6) -0.1177(7) 0.8539(4) 0.133(3) Uani 1 1 d . . .
O27 O 0.8319(6) -0.1627(7) 0.7691(4) 0.130(3) Uani 1 1 d . . .
O1W O 0.8810(3) -0.1647(5) 0.29900(19) 0.0687(16) Uani 1 1 d . . .
O2W O 0.3025(5) 0.1498(6) 0.1516(3) 0.104(2) Uani 1 1 d . . .
O3W O 0.3197(4) 0.3145(6) 0.2090(3) 0.100(2) Uani 1 1 d . . .
O4W O 0.2545(4) 0.3510(5) 0.2997(3) 0.0894(19) Uani 1 1 d . . .
O5W O 0.7043(3) 0.5145(4) 0.6005(2) 0.0730(15) Uani 1 1 d . . .
O61W O 0.6161(5) 0.5959(7) 0.4019(4) 0.075(3) Uani 0.638(13) 1 d P A .
O62W O 0.6387(10) 0.5554(10) 0.4773(9) 0.085(7) Uani 0.362(13) 1 d P . .
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
_geom_angle_publ_flag
C7 S1 C4 92.1(3) . . ?
C14 S2 C17 91.7(3) . . ?
C27 S3 C24 91.3(3) . . ?
C11 N1 C21 111.9(5) . . ?
C11 N1 C1 105.1(4) . . ?
C21 N1 C1 107.2(5) . . ?
C11 N1 H1N 110.8 . . ?
C21 N1 H1N 110.8 . . ?
C1 N1 H1N 110.8 . . ?
C2 N2 C3 111.0(5) . . ?
C2 N2 H21N 109.4 . . ?
C3 N2 H21N 109.4 . . ?
C2 N2 H22N 109.4 . . ?
C3 N2 H22N 109.4 . . ?
H21N N2 H22N 108.0 . . ?
C9 N3 C8 113.4(4) . . ?
C9 N3 H31N 108.9 . . ?
C8 N3 H31N 108.9 . . ?
C9 N3 H32N 108.9 . . ?
C8 N3 H32N 108.9 . . ?
H31N N3 H32N 107.7 . . ?
C30 N4 C10 109.9(4) . . ?
C30 N4 C20 111.4(4) . . ?
C10 N4 C20 107.7(4) . . ?
C30 N4 H4N 109.3 . . ?
C10 N4 H4N 109.3 . . ?
C20 N4 H4N 109.3 . . ?
C12 N5 C13 113.1(4) . . ?
C12 N5 H51N 109.0 . . ?
C13 N5 H51N 109.0 . . ?
C12 N5 H52N 109.0 . . ?
C13 N5 H52N 109.0 . . ?
H51N N5 H52N 107.8 . . ?
C19 N6 C18 112.1(4) . . ?
C19 N6 H61N 109.2 . . ?
C18 N6 H61N 109.2 . . ?
C19 N6 H62N 109.2 . . ?
C18 N6 H62N 109.2 . . ?
H61N N6 H62N 107.9 . . ?
C22 N7 C23 114.0(6) . . ?
C22 N7 H71N 108.8 . . ?
C23 N7 H71N 108.8 . . ?
C22 N7 H72N 108.8 . . ?
C23 N7 H72N 108.8 . . ?
H71N N7 H72N 107.7 . . ?
C29 N8 C28 112.8(4) . . ?
C29 N8 H81N 109.0 . . ?
C28 N8 H81N 109.0 . . ?
C29 N8 H82N 109.0 . . ?
C28 N8 H82N 109.0 . . ?
H81N N8 H82N 107.8 . . ?
C2 C1 N1 110.6(5) . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 N2 107.9(5) . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
N2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 111.9(5) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 129.0(5) . . ?
C5 C4 S1 109.5(4) . . ?
C3 C4 S1 121.4(4) . . ?
C4 C5 C6 115.1(5) . . ?
C4 C5 H5 122.5 . . ?
C6 C5 H5 122.5 . . ?
C7 C6 C5 112.5(5) . . ?
C7 C6 H6 123.7 . . ?
C5 C6 H6 123.7 . . ?
C6 C7 C8 127.9(5) . . ?
C6 C7 S1 110.7(4) . . ?
C8 C7 S1 121.3(4) . . ?
C7 C8 N3 112.2(4) . . ?
C7 C8 H8A 109.2 . . ?
N3 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
N3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C10 106.1(4) . . ?
N3 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
N3 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N4 C10 C9 112.4(4) . . ?
N4 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N4 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N1 C11 C12 112.7(4) . . ?
N1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N5 C12 C11 106.8(4) . . ?
N5 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
N5 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 N5 111.4(4) . . ?
C14 C13 H13A 109.3 . . ?
N5 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N5 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 126.1(5) . . ?
C15 C14 S2 111.2(4) . . ?
C13 C14 S2 122.6(4) . . ?
C14 C15 C16 112.6(5) . . ?
C14 C15 H15 123.7 . . ?
C16 C15 H15 123.7 . . ?
C17 C16 C15 113.1(5) . . ?
C17 C16 H16 123.5 . . ?
C15 C16 H16 123.5 . . ?
C16 C17 C18 126.9(5) . . ?
C16 C17 S2 111.4(4) . . ?
C18 C17 S2 121.7(5) . . ?
C17 C18 N6 111.7(5) . . ?
C17 C18 H18A 109.3 . . ?
N6 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
N6 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N6 C19 C20 106.7(4) . . ?
N6 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
N6 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
N4 C20 C19 112.4(4) . . ?
N4 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
N4 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
N1 C21 C22 110.7(5) . . ?
N1 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N7 C22 C21 108.0(5) . . ?
N7 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
N7 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 N7 111.9(5) . . ?
C24 C23 H23A 109.2 . . ?
N7 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
N7 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 127.6(6) . . ?
C25 C24 S3 111.6(5) . . ?
C23 C24 S3 120.9(6) . . ?
C24 C25 C26 113.0(6) . . ?
C24 C25 H25 123.5 . . ?
C26 C25 H25 123.5 . . ?
C27 C26 C25 112.2(6) . . ?
C27 C26 H26 123.9 . . ?
C25 C26 H26 123.9 . . ?
C26 C27 C28 126.9(5) . . ?
C26 C27 S3 111.9(4) . . ?
C28 C27 S3 121.0(4) . . ?
C27 C28 N8 111.8(4) . . ?
C27 C28 H28A 109.3 . . ?
N8 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
N8 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
N8 C29 C30 109.7(4) . . ?
N8 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N8 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N4 C30 C29 110.7(4) . . ?
N4 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O2 N9 O3 118.7(6) . . ?
O2 N9 O1 120.5(6) . . ?
O3 N9 O1 120.4(5) . . ?
O4 N10 O6 121.1(7) . . ?
O4 N10 O5 121.1(7) . . ?
O6 N10 O5 117.8(8) . . ?
O8A N11A O7 126.7(10) . . ?
O8A N11A O9A 119.9(13) . . ?
O7 N11A O9A 113.2(12) . . ?
O9B N11B O7 122.6(11) . . ?
O9B N11B O8B 118.7(16) . . ?
O7 N11B O8B 118.5(15) . . ?
O10 N12 O12 122.5(5) . . ?
O10 N12 O11 118.4(5) . . ?
O12 N12 O11 119.1(5) . . ?
O13 N13 O15 121.1(5) . . ?
O13 N13 O14 119.0(5) . . ?
O15 N13 O14 119.9(5) . . ?
O16 N14 O18 118.6(5) . . ?
O16 N14 O17 119.6(5) . . ?
O18 N14 O17 121.8(5) . . ?
O19 N15 O21 121.4(6) . . ?
O19 N15 O20 119.8(6) . . ?
O21 N15 O20 118.6(7) . . ?
O24 N16 O22 122.6(7) . . ?
O24 N16 O23 123.7(8) . . ?
O22 N16 O23 113.5(9) . . ?
O27 N17 O25 126.7(8) . . ?
O27 N17 O26 114.6(8) . . ?
O25 N17 O26 118.1(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.715(5) . ?
S1 C4 1.727(6) . ?
S2 C14 1.723(5) . ?
S2 C17 1.730(5) . ?
S3 C27 1.727(5) . ?
S3 C24 1.728(6) . ?
N1 C11 1.492(7) . ?
N1 C21 1.500(7) . ?
N1 C1 1.538(8) . ?
N1 H1N 0.9300 . ?
N2 C2 1.491(8) . ?
N2 C3 1.494(7) . ?
N2 H21N 0.9200 . ?
N2 H22N 0.9200 . ?
N3 C9 1.484(7) . ?
N3 C8 1.507(6) . ?
N3 H31N 0.9200 . ?
N3 H32N 0.9200 . ?
N4 C30 1.500(7) . ?
N4 C10 1.501(6) . ?
N4 C20 1.507(6) . ?
N4 H4N 0.9300 . ?
N5 C12 1.500(7) . ?
N5 C13 1.505(7) . ?
N5 H51N 0.9200 . ?
N5 H52N 0.9200 . ?
N6 C19 1.493(6) . ?
N6 C18 1.496(8) . ?
N6 H61N 0.9200 . ?
N6 H62N 0.9200 . ?
N7 C22 1.474(8) . ?
N7 C23 1.504(9) . ?
N7 H71N 0.9200 . ?
N7 H72N 0.9200 . ?
N8 C29 1.487(7) . ?
N8 C28 1.509(7) . ?
N8 H81N 0.9200 . ?
N8 H82N 0.9200 . ?
C1 C2 1.487(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.494(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.347(8) . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.361(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.484(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.478(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.369(8) . ?
C15 C16 1.421(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.353(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.491(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.510(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.546(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.498(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.350(9) . ?
C25 C26 1.431(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.353(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.496(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N9 O2 1.211(7) . ?
N9 O3 1.244(7) . ?
N9 O1 1.249(7) . ?
N10 O4 1.232(9) . ?
N10 O6 1.236(8) . ?
N10 O5 1.265(8) . ?
O7 N11B 1.220(12) . ?
O7 N11A 1.256(11) . ?
N11A O8A 1.211(12) . ?
N11A O9A 1.302(13) . ?
N11B O9B 1.204(13) . ?
N11B O8B 1.234(14) . ?
O9B O62W 1.420(19) . ?
N12 O10 1.224(6) . ?
N12 O12 1.244(6) . ?
N12 O11 1.271(7) . ?
N13 O13 1.235(6) . ?
N13 O15 1.255(6) . ?
N13 O14 1.274(6) . ?
N14 O16 1.222(6) . ?
N14 O18 1.237(7) . ?
N14 O17 1.253(7) . ?
N15 O19 1.238(7) . ?
N15 O21 1.242(7) . ?
N15 O20 1.286(7) . ?
N16 O24 1.212(11) . ?
N16 O22 1.282(10) . ?
N16 O23 1.294(8) . ?
N17 O27 1.167(10) . ?
N17 O25 1.180(9) . ?
N17 O26 1.366(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O1 0.93 2.38 3.156(7) 140.6 .
N1 H1N O8A 0.93 2.29 3.122(12) 149.4 .
N1 H1N O4 0.93 2.70 3.370(8) 129.5 .
N2 H21N O14 0.92 1.82 2.734(6) 174.6 .
N2 H22N O5W 0.92 1.91 2.811(7) 166.3 .
N3 H31N O20 0.92 1.94 2.763(7) 147.9 .
N3 H32N O11 0.92 1.81 2.731(6) 173.5 .
N4 H4N O1 0.93 2.60 3.290(6) 131.6 .
N4 H4N O4 0.93 2.24 3.010(8) 140.0 .
N4 H4N O8A 0.93 2.29 3.099(10) 145.5 .
N5 H51N O25 0.92 1.90 2.814(8) 174.2 .
N5 H52N O15 0.92 2.03 2.868(6) 150.7 2_746
N6 H61N O3 0.92 2.06 2.893(7) 149.5 3_756
N7 H71N O16 0.92 2.11 2.908(6) 144.9 3_656
N7 H71N O17 0.92 2.11 2.955(7) 152.2 3_656
N7 H72N O5 0.92 2.09 2.798(10) 132.7 3_656
N7 H72N O5 0.92 2.32 3.113(9) 143.8 .
N8 H81N O16 0.92 1.91 2.797(6) 162.0 .
N8 H82N O22 0.92 1.89 2.783(6) 163.2 .
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
_geom_torsion_publ_flag
C11 N1 C1 C2 72.4(6) . . . . ?
C21 N1 C1 C2 -168.4(5) . . . . ?
N1 C1 C2 N2 166.3(5) . . . . ?
C3 N2 C2 C1 -169.6(5) . . . . ?
C2 N2 C3 C4 69.7(6) . . . . ?
N2 C3 C4 C5 78.1(8) . . . . ?
N2 C3 C4 S1 -101.9(5) . . . . ?
C7 S1 C4 C5 0.7(5) . . . . ?
C7 S1 C4 C3 -179.3(5) . . . . ?
C3 C4 C5 C6 179.1(6) . . . . ?
S1 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C5 C6 C7 C8 -176.8(5) . . . . ?
C5 C6 C7 S1 -0.1(6) . . . . ?
C4 S1 C7 C6 -0.3(4) . . . . ?
C4 S1 C7 C8 176.7(4) . . . . ?
C6 C7 C8 N3 -81.9(7) . . . . ?
S1 C7 C8 N3 101.7(5) . . . . ?
C9 N3 C8 C7 -68.0(6) . . . . ?
C8 N3 C9 C10 175.5(4) . . . . ?
C30 N4 C10 C9 174.0(4) . . . . ?
C20 N4 C10 C9 -64.5(5) . . . . ?
N3 C9 C10 N4 -172.0(4) . . . . ?
C21 N1 C11 C12 60.7(6) . . . . ?
C1 N1 C11 C12 176.6(5) . . . . ?
C13 N5 C12 C11 172.7(4) . . . . ?
N1 C11 C12 N5 171.0(4) . . . . ?
C12 N5 C13 C14 55.6(6) . . . . ?
N5 C13 C14 C15 -109.9(6) . . . . ?
N5 C13 C14 S2 66.2(6) . . . . ?
C17 S2 C14 C15 1.2(4) . . . . ?
C17 S2 C14 C13 -175.4(5) . . . . ?
C13 C14 C15 C16 175.2(5) . . . . ?
S2 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 -178.0(5) . . . . ?
C15 C16 C17 S2 0.3(6) . . . . ?
C14 S2 C17 C16 -0.9(4) . . . . ?
C14 S2 C17 C18 177.6(5) . . . . ?
C16 C17 C18 N6 108.7(7) . . . . ?
S2 C17 C18 N6 -69.5(6) . . . . ?
C19 N6 C18 C17 -54.0(6) . . . . ?
C18 N6 C19 C20 -174.8(4) . . . . ?
C30 N4 C20 C19 -61.0(5) . . . . ?
C10 N4 C20 C19 178.4(4) . . . . ?
N6 C19 C20 N4 -177.5(4) . . . . ?
C11 N1 C21 C22 -176.5(5) . . . . ?
C1 N1 C21 C22 68.8(6) . . . . ?
C23 N7 C22 C21 173.0(5) . . . . ?
N1 C21 C22 N7 172.0(5) . . . . ?
C22 N7 C23 C24 63.3(8) . . . . ?
N7 C23 C24 C25 -109.9(8) . . . . ?
N7 C23 C24 S3 69.2(7) . . . . ?
C27 S3 C24 C25 0.8(5) . . . . ?
C27 S3 C24 C23 -178.4(5) . . . . ?
C23 C24 C25 C26 178.7(5) . . . . ?
S3 C24 C25 C26 -0.4(7) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C25 C26 C27 C28 -173.5(5) . . . . ?
C25 C26 C27 S3 0.9(6) . . . . ?
C24 S3 C27 C26 -1.0(4) . . . . ?
C24 S3 C27 C28 173.8(4) . . . . ?
C26 C27 C28 N8 103.9(6) . . . . ?
S3 C27 C28 N8 -70.0(5) . . . . ?
C29 N8 C28 C27 -56.4(6) . . . . ?
C28 N8 C29 C30 177.0(4) . . . . ?
C10 N4 C30 C29 -56.0(6) . . . . ?
C20 N4 C30 C29 -175.2(4) . . . . ?
N8 C29 C30 N4 -165.9(4) . . . . ?
