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#$Date: 2016-03-25 15:41:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179931 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022604.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_7022604
loop_
_publ_author_name
'Grzywa, Maciej'
'Geßner, Christof'
'Denysenko, Dmytro'
'Bredenkötter, Björn'
'Gschwind, Fabienne'
'Fromm, Katharina M.'
'Nitek, Wojciech'
'Klemm, Elias'
'Volkmer, Dirk'
_publ_section_title
;
 CFA-2 and CFA-3 (Coordination Framework Augsburg University-2 and -3);
 novel MOFs assembled from trinuclear Cu(I)/Ag(I) secondary building units
 and 3,3',5,5'-tetraphenyl-bipyrazolate ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6909
_journal_page_last               6921
_journal_paper_doi               10.1039/c3dt32302a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C30 H22 N4, C2 H6 O S'
_chemical_formula_sum            'C32 H28 N4 O S'
_chemical_formula_weight         516.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.124(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3718(12)
_cell_length_b                   16.0120(16)
_cell_length_c                   16.776(2)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.68
_cell_measurement_theta_min      4.775
_cell_volume                     2778.8(5)
_computing_cell_refinement       'APEX2 v2012.12-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.25'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω 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  0.0530
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0449
_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)+(0.0481P)²+1.8366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                4231
_reflns_number_total             4863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32302a.txt
_cod_data_source_block           phbpz_new
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7022604
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
N1 N 0.86032(14) 0.03218(8) 0.11437(8) 0.0183(3) Uani 1 1 d . . .
N2 N 0.82090(14) 0.00810(8) 0.18573(8) 0.0188(3) Uani 1 1 d . . .
H2A H 0.8338 -0.0423 0.2057 0.023 Uiso 1 1 calc R . .
N3 N 0.53677(14) 0.31141(9) 0.20129(9) 0.0203(3) Uani 1 1 d . . .
H3A H 0.4622 0.3378 0.1964 0.024 Uiso 1 1 calc R . .
N4 N 0.64331(14) 0.34228(9) 0.24188(9) 0.0199(3) Uani 1 1 d . . .
C1 C 0.91642(16) 0.11774(10) -0.02649(10) 0.0185(4) Uani 1 1 d . . .
H1 H 0.9299 0.0591 -0.0231 0.022 Uiso 1 1 calc R . .
C2 C 0.95822(17) 0.16103(11) -0.09104(11) 0.0226(4) Uani 1 1 d . . .
H2 H 1.0000 0.1320 -0.1313 0.027 Uiso 1 1 calc R . .
C3 C 0.93964(19) 0.24666(12) -0.09750(11) 0.0270(4) Uani 1 1 d . . .
H3 H 0.9699 0.2767 -0.1413 0.032 Uiso 1 1 calc R . .
C4 C 0.8762(2) 0.28759(12) -0.03900(11) 0.0283(4) Uani 1 1 d . . .
H4 H 0.8615 0.3460 -0.0433 0.034 Uiso 1 1 calc R . .
C5 C 0.83361(18) 0.24434(11) 0.02594(11) 0.0236(4) Uani 1 1 d . . .
H5 H 0.7897 0.2735 0.0653 0.028 Uiso 1 1 calc R . .
C6 C 0.85469(16) 0.15844(10) 0.03401(10) 0.0174(4) Uani 1 1 d . . .
C7 C 0.82089(16) 0.11162(10) 0.10549(10) 0.0159(4) Uani 1 1 d . . .
C8 C 0.75563(16) 0.13775(10) 0.17301(10) 0.0164(4) Uani 1 1 d . . .
C9 C 0.75948(16) 0.06951(10) 0.22329(10) 0.0179(4) Uani 1 1 d . . .
C10 C 0.71301(18) 0.05667(10) 0.30321(11) 0.0226(4) Uani 1 1 d . . .
C11 C 0.6358(2) -0.01226(12) 0.31805(13) 0.0354(5) Uani 1 1 d . . .
H11 H 0.6071 -0.0483 0.2754 0.042 Uiso 1 1 calc R . .
C12 C 0.6007(3) -0.02827(13) 0.39479(13) 0.0439(6) Uani 1 1 d . . .
H12 H 0.5487 -0.0755 0.4047 0.053 Uiso 1 1 calc R . .
C13 C 0.6413(2) 0.02439(13) 0.45687(13) 0.0395(5) Uani 1 1 d . . .
H13 H 0.6196 0.0125 0.5097 0.047 Uiso 1 1 calc R . .
C14 C 0.7133(2) 0.09423(13) 0.44196(12) 0.0375(5) Uani 1 1 d . . .
H14 H 0.7386 0.1314 0.4844 0.045 Uiso 1 1 calc R . .
C15 C 0.7491(2) 0.11054(12) 0.36540(11) 0.0285(4) Uani 1 1 d . . .
H15 H 0.7986 0.1589 0.3556 0.034 Uiso 1 1 calc R . .
C16 C 0.46490(18) 0.10560(11) 0.10338(11) 0.0237(4) Uani 1 1 d . . .
H16 H 0.5423 0.0766 0.1196 0.028 Uiso 1 1 calc R . .
C17 C 0.36595(18) 0.06419(11) 0.06007(11) 0.0256(4) Uani 1 1 d . . .
H17 H 0.3765 0.0071 0.0464 0.031 Uiso 1 1 calc R . .
C18 C 0.25199(18) 0.10476(11) 0.03645(11) 0.0246(4) Uani 1 1 d . . .
H18 H 0.1847 0.0760 0.0065 0.030 Uiso 1 1 calc R . .
C19 C 0.23693(18) 0.18784(11) 0.05694(11) 0.0265(4) Uani 1 1 d . . .
H19 H 0.1584 0.2160 0.0416 0.032 Uiso 1 1 calc R . .
C20 C 0.33600(18) 0.23006(11) 0.09977(11) 0.0240(4) Uani 1 1 d . . .
H20 H 0.3248 0.2871 0.1132 0.029 Uiso 1 1 calc R . .
C21 C 0.45200(17) 0.18987(10) 0.12349(10) 0.0187(4) Uani 1 1 d . . .
C22 C 0.55690(17) 0.23536(10) 0.16891(10) 0.0176(4) Uani 1 1 d . . .
C23 C 0.68591(16) 0.21596(10) 0.18900(10) 0.0159(4) Uani 1 1 d . . .
C24 C 0.73466(17) 0.28437(10) 0.23462(10) 0.0172(4) Uani 1 1 d . . .
C25 C 0.86533(17) 0.29626(10) 0.27366(10) 0.0186(4) Uani 1 1 d . . .
C27 C 0.97578(18) 0.27764(11) 0.23422(11) 0.0228(4) Uani 1 1 d . . .
H27 H 0.9674 0.2548 0.1818 0.027 Uiso 1 1 calc R . .
C28 C 1.09784(19) 0.29232(13) 0.27105(13) 0.0320(5) Uani 1 1 d . . .
H28 H 1.1726 0.2805 0.2435 0.038 Uiso 1 1 calc R . .
C29 C 1.1105(2) 0.32426(13) 0.34794(13) 0.0353(5) Uani 1 1 d . . .
H29 H 1.1940 0.3342 0.3732 0.042 Uiso 1 1 calc R . .
C30 C 1.0016(2) 0.34168(12) 0.38810(12) 0.0313(5) Uani 1 1 d . . .
H30 H 1.0106 0.3629 0.4411 0.038 Uiso 1 1 calc R . .
C31 C 0.87945(19) 0.32826(11) 0.35123(11) 0.0238(4) Uani 1 1 d . . .
H31 H 0.8050 0.3409 0.3788 0.029 Uiso 1 1 calc R . .
S1A S 1.28487(6) 0.50996(4) 0.16916(4) 0.02201(16) Uani 0.70 1 d P A 1
O1A O 1.3231(2) 0.42030(12) 0.16747(12) 0.0259(5) Uani 0.70 1 d P A 1
C33A C 1.4125(3) 0.5666(2) 0.1302(3) 0.0528(10) Uani 0.70 1 d P A 1
H33A H 1.4942 0.5520 0.1599 0.079 Uiso 0.70 1 calc PR A 1
H33B H 1.3965 0.6266 0.1355 0.079 Uiso 0.70 1 calc PR A 1
H33C H 1.4175 0.5526 0.0737 0.079 Uiso 0.70 1 calc PR A 1
C32A C 1.3102(5) 0.5424(3) 0.2701(2) 0.0544(12) Uani 0.70 1 d P A 1
H32A H 1.2538 0.5104 0.3032 0.082 Uiso 0.70 1 calc PR A 1
H32B H 1.2901 0.6020 0.2741 0.082 Uiso 0.70 1 calc PR A 1
H32C H 1.4007 0.5329 0.2888 0.082 Uiso 0.70 1 calc PR A 1
S1B S 1.2969(4) 0.4816(2) 0.2641(2) 0.0605(11) Uani 0.20 1 d P B 2
O1B O 1.3522(8) 0.4223(5) 0.2041(5) 0.0259(5) Uani 0.20 1 d P B 2
C33B C 1.1465(12) 0.5052(9) 0.2190(8) 0.059(4) Uani 0.20 1 d P B 2
H33D H 1.1555 0.5223 0.1635 0.089 Uiso 0.20 1 calc PR B 2
H33E H 1.1079 0.5509 0.2480 0.089 Uiso 0.20 1 calc PR B 2
H33F H 1.0908 0.4558 0.2197 0.089 Uiso 0.20 1 calc PR B 2
C32B C 1.3586(19) 0.5813(12) 0.2582(14) 0.075(7) Uani 0.20 1 d P B 2
H32D H 1.4346 0.5870 0.2960 0.113 Uiso 0.20 1 calc PR B 2
H32E H 1.2927 0.6219 0.2714 0.113 Uiso 0.20 1 calc PR B 2
H32F H 1.3834 0.5916 0.2038 0.113 Uiso 0.20 1 calc PR B 2
S1C S 1.4459(6) 0.5661(4) 0.0627(4) 0.0448(14) Uani 0.10 1 d P . 3
O1C O 1.3080(12) 0.5584(7) 0.0741(8) 0.0259(5) Uani 0.10 1 d P C 3
C32C C 1.509(2) 0.4630(16) 0.0501(14) 0.040(5) Uani 0.10 1 d P . 3
C33C C 1.445(3) 0.593(2) -0.0424(18) 0.070(10) Uani 0.10 1 d P . 3
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
C7 N1 N2 105.08(13) . .
N1 N2 C9 112.88(13) . .
N1 N2 H2A 123.6 . .
C9 N2 H2A 123.6 . .
C24 N4 N3 105.06(13) . .
N4 N3 C22 112.78(14) . .
N4 N3 H3A 123.6 . .
C22 N3 H3A 123.6 . .
C5 C6 C1 117.67(16) . .
C5 C6 C7 122.23(15) . .
C1 C6 C7 120.00(15) . .
N4 C24 C23 111.07(15) . .
N4 C24 C25 120.30(15) . .
C23 C24 C25 128.61(15) . .
N3 C22 C23 106.06(14) . .
N3 C22 C21 121.43(15) . .
C23 C22 C21 132.51(15) . .
N1 C7 C8 110.43(14) . .
N1 C7 C6 118.89(15) . .
C8 C7 C6 130.60(15) . .
C2 C1 C6 121.38(16) . .
C2 C1 H1 119.3 . .
C6 C1 H1 119.3 . .
C27 C25 C31 119.05(16) . .
C27 C25 C24 121.42(16) . .
C31 C25 C24 119.52(16) . .
C20 C21 C16 118.08(16) . .
C20 C21 C22 120.52(15) . .
C16 C21 C22 121.39(16) . .
C22 C23 C24 105.03(14) . .
C22 C23 C8 128.24(15) . .
C24 C23 C8 126.53(15) . .
C9 C8 C7 105.03(14) . .
C9 C8 C23 123.54(15) . .
C7 C8 C23 131.24(15) . .
N2 C9 C8 106.56(15) . .
N2 C9 C10 121.29(15) . .
C8 C9 C10 132.14(15) . .
C19 C20 C21 120.92(17) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C17 C16 C21 120.57(17) . .
C17 C16 H16 119.7 . .
C21 C16 H16 119.7 . .
C15 C10 C11 119.06(17) . .
C15 C10 C9 120.73(16) . .
C11 C10 C9 120.16(16) . .
C28 C27 C25 120.40(17) . .
C28 C27 H27 119.8 . .
C25 C27 H27 119.8 . .
C30 C31 C25 120.27(18) . .
C30 C31 H31 119.9 . .
C25 C31 H31 119.9 . .
C17 C18 C19 119.32(17) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C4 C5 C6 120.68(17) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C2 C3 120.48(17) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C18 C17 C16 120.82(17) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C4 C3 C2 118.85(17) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C10 C15 C14 120.30(18) . .
C10 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C18 C19 C20 120.27(17) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C3 C4 C5 120.91(17) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C29 C30 C31 120.21(18) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C29 C28 120.10(19) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C28 C27 119.95(19) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C13 C14 C15 120.37(19) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C12 C11 C10 120.24(19) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C14 C13 C12 119.89(19) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C12 C11 120.0(2) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
O1A S1A C33A 106.27(15) . .
O1A S1A C32A 106.22(18) . .
C33A S1A C32A 98.0(2) . .
O1B S1B C32B 112.3(9) . .
O1B S1B C33B 102.6(6) . .
C32B S1B C33B 95.7(8) . .
S1B C33B H33D 109.5 . .
S1B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
S1B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
S1B C32B H32D 109.5 . .
S1B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
S1B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
O1C S1C C32C 107.7(9) . .
O1C S1C C33C 102.0(11) . .
C32C S1C C33C 94.6(14) . .
O1C S1C C32C 113.3(9) . 3_865
C32C S1C C32C 64.5(12) . 3_865
C33C S1C C32C 30.4(11) . 3_865
C33C C32C S1C 173(3) 3_865 .
C33C C32C S1C 63(2) 3_865 3_865
S1C C32C S1C 115.5(12) . 3_865
C32C C33C S1C 87(2) 3_865 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.341(2) .
N1 N2 1.349(2) .
N2 C9 1.352(2) .
N2 H2A 0.8800 .
N4 C24 1.338(2) .
N4 N3 1.349(2) .
N3 C22 1.356(2) .
N3 H3A 0.8800 .
C6 C5 1.398(2) .
C6 C1 1.399(2) .
C6 C7 1.478(2) .
C24 C23 1.409(2) .
C24 C25 1.475(2) .
C22 C23 1.391(2) .
C22 C21 1.475(2) .
C7 C8 1.424(2) .
C1 C2 1.382(2) .
C1 H1 0.9500 .
C25 C27 1.396(3) .
C25 C31 1.396(2) .
C21 C20 1.397(3) .
C21 C16 1.400(2) .
C23 C8 1.480(2) .
C8 C9 1.379(2) .
C9 C10 1.471(2) .
C20 C19 1.387(3) .
C20 H20 0.9500 .
C16 C17 1.383(3) .
C16 H16 0.9500 .
C10 C15 1.384(3) .
C10 C11 1.397(3) .
C27 C28 1.388(3) .
C27 H27 0.9500 .
C31 C30 1.386(3) .
C31 H31 0.9500 .
C18 C17 1.382(3) .
C18 C19 1.386(3) .
C18 H18 0.9500 .
C5 C4 1.389(3) .
C5 H5 0.9500 .
C2 C3 1.388(3) .
C2 H2 0.9500 .
C17 H17 0.9500 .
C3 C4 1.385(3) .
C3 H3 0.9500 .
C15 C14 1.387(3) .
C15 H15 0.9500 .
C19 H19 0.9500 .
C4 H4 0.9500 .
C30 C29 1.385(3) .
C30 H30 0.9500 .
C29 C28 1.385(3) .
C29 H29 0.9500 .
C28 H28 0.9500 .
C14 C13 1.378(3) .
C14 H14 0.9500 .
C11 C12 1.387(3) .
C11 H11 0.9500 .
C13 C12 1.382(3) .
C13 H13 0.9500 .
C12 H12 0.9500 .
S1A O1A 1.490(2) .
S1A C33A 1.768(3) .
S1A C32A 1.773(4) .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
S1B O1B 1.526(9) .
S1B C32B 1.725(19) .
S1B C33B 1.726(12) .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
S1C O1C 1.461(15) .
S1C C32C 1.79(3) .
S1C C33C 1.82(3) .
S1C C32C 2.04(2) 3_865
C32C C33C 1.03(4) 3_865
C32C S1C 2.04(2) 3_865
C33C C32C 1.03(4) 3_865
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
N3 H3A O1B 0.88 1.78 2.614(8) 157.2 1_455
N3 H3A O1A 0.88 1.99 2.845(2) 163.4 1_455
N2 H2A N4 0.88 2.05 2.932(2) 176.4 2_645
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_4
C7 N1 N2 C9 -0.92(19) . .
C24 N4 N3 C22 0.50(19) . .
N3 N4 C24 C23 0.00(19) . .
N3 N4 C24 C25 -178.58(14) . .
N4 N3 C22 C23 -0.79(19) . .
N4 N3 C22 C21 178.74(15) . .
N2 N1 C7 C8 0.15(18) . .
N2 N1 C7 C6 177.13(14) . .
C5 C6 C7 N1 -170.62(16) . .
C1 C6 C7 N1 5.8(2) . .
C5 C6 C7 C8 5.7(3) . .
C1 C6 C7 C8 -177.96(17) . .
C5 C6 C1 C2 1.6(3) . .
C7 C6 C1 C2 -174.93(16) . .
N4 C24 C25 C27 -137.04(17) . .
C23 C24 C25 C27 44.7(3) . .
N4 C24 C25 C31 41.8(2) . .
C23 C24 C25 C31 -136.52(18) . .
N3 C22 C21 C20 12.1(3) . .
C23 C22 C21 C20 -168.55(18) . .
N3 C22 C21 C16 -167.49(16) . .
C23 C22 C21 C16 11.9(3) . .
N3 C22 C23 C24 0.72(18) . .
C21 C22 C23 C24 -178.72(17) . .
N3 C22 C23 C8 175.65(16) . .
C21 C22 C23 C8 -3.8(3) . .
N4 C24 C23 C22 -0.46(19) . .
C25 C24 C23 C22 177.97(16) . .
N4 C24 C23 C8 -175.51(15) . .
C25 C24 C23 C8 2.9(3) . .
N1 C7 C8 C9 0.62(19) . .
C6 C7 C8 C9 -175.90(17) . .
N1 C7 C8 C23 -174.37(16) . .
C6 C7 C8 C23 9.1(3) . .
C22 C23 C8 C9 -87.2(2) . .
C24 C23 C8 C9 86.7(2) . .
C22 C23 C8 C7 87.0(2) . .
C24 C23 C8 C7 -99.1(2) . .
N1 N2 C9 C8 1.32(19) . .
N1 N2 C9 C10 -177.83(15) . .
C7 C8 C9 N2 -1.12(18) . .
C23 C8 C9 N2 174.36(15) . .
C7 C8 C9 C10 177.90(18) . .
C23 C8 C9 C10 -6.6(3) . .
C16 C21 C20 C19 -0.5(3) . .
C22 C21 C20 C19 179.89(17) . .
C20 C21 C16 C17 1.1(3) . .
C22 C21 C16 C17 -179.36(17) . .
N2 C9 C10 C15 125.64(19) . .
C8 C9 C10 C15 -53.3(3) . .
N2 C9 C10 C11 -51.8(3) . .
C8 C9 C10 C11 129.3(2) . .
C31 C25 C27 C28 -1.3(3) . .
C24 C25 C27 C28 177.55(16) . .
C27 C25 C31 C30 0.4(3) . .
C24 C25 C31 C30 -178.48(16) . .
C1 C6 C5 C4 -1.8(3) . .
C7 C6 C5 C4 174.68(17) . .
C6 C1 C2 C3 -0.1(3) . .
C19 C18 C17 C16 -0.4(3) . .
C21 C16 C17 C18 -0.6(3) . .
C1 C2 C3 C4 -1.3(3) . .
C11 C10 C15 C14 2.6(3) . .
C9 C10 C15 C14 -174.85(18) . .
C17 C18 C19 C20 0.9(3) . .
C21 C20 C19 C18 -0.4(3) . .
C2 C3 C4 C5 1.1(3) . .
C6 C5 C4 C3 0.4(3) . .
C25 C31 C30 C29 0.7(3) . .
C31 C30 C29 C28 -0.8(3) . .
C30 C29 C28 C27 -0.1(3) . .
C25 C27 C28 C29 1.1(3) . .
C10 C15 C14 C13 -0.1(3) . .
C15 C10 C11 C12 -2.8(3) . .
C9 C10 C11 C12 174.7(2) . .
C15 C14 C13 C12 -2.2(4) . .
C14 C13 C12 C11 2.0(4) . .
C10 C11 C12 C13 0.5(4) . .
O1C S1C C32C C33C -178(100) . 3_865
C33C S1C C32C C33C 77(24) . 3_865
C32C S1C C32C C33C 74(23) 3_865 3_865
O1C S1C C32C S1C 107.9(12) . 3_865
C33C S1C C32C S1C 3.7(16) . 3_865
C32C S1C C32C S1C 0.000(1) 3_865 3_865
O1C S1C C33C C32C -116(2) . 3_865
C32C S1C C33C C32C -7(3) . 3_865
