#------------------------------------------------------------------------------
#$Date: 2018-10-26 04:56:59 +0300 (Fri, 26 Oct 2018) $
#$Revision: 211659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231691.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_7231691
loop_
_publ_author_name
'Getmanenko, Yulia A.'
'Mullins, Christopher S.'
'Nesterov, Vladimir N.'
'Lake, Stephanie'
'Risko, Chad'
'Johnston-Halperin, Ezekiel'
_publ_section_title
;
 Magnetic ordering in a vanadium-organic coordination polymer using a
 pyrrolo[2,3-d:5,4-d′]bis(thiazole)-based ligand
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              36223
_journal_paper_doi               10.1039/C8RA05697H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C12 H13 I2 N3 S2'
_chemical_formula_sum            'C12 H13 I2 N3 S2'
_chemical_formula_weight         517.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.8767(2)
_cell_length_b                   33.8581(5)
_cell_length_c                   4.41650(10)
_cell_measurement_reflns_used    41565
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.1450
_cell_measurement_theta_min      2.1560
_cell_volume                     2522.60(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  63.00   0.50   30.00    --   -5.49  39.00  10.61  166
  2  ω     21.00  61.00   0.50   30.00    --   -5.49  33.00  45.33   80
  3  ω     43.00  69.00   0.50   30.00    --   -5.49  33.00 142.30   52
  4  ω    -18.00  39.00   0.50   30.00    --    4.56 -99.00  30.00  114
  5  ω     18.00  43.00   0.50   30.00    --    4.56-106.00 -58.00   50
  6  ω    -19.00  62.00   0.50   30.00    --   -5.49  19.00 -90.00  162
  7  ω     39.00  65.00   0.50   30.00    --   -5.49  40.00-143.04   52
  8  ω    -20.00  21.00   0.50   30.00    --   -5.49  40.00-143.04   82
  9  ω    -19.00  54.00   0.50   30.00    --   -5.49  35.00 -47.98  146
 10  ω    -20.00   6.00   0.50   30.00    --   -5.49  33.00  45.33   52
 11  ω    -20.00  36.00   0.50   30.00    --   -5.49  33.00 142.30  112
 12  ω    -18.00  27.00   0.50   30.00    --   -5.49 -99.00  90.00   90
 13  ω    -18.00  29.00   0.50   30.00    --   -5.49 -99.00 -60.00   94
 14  ω    -18.00  23.00   0.50   30.00    --   -5.49 -99.00 -90.00   82
 15  ω    -13.00  29.00   0.50   30.00    --   -5.49 -99.00-180.00   84
 16  ω    -64.00  20.00   0.50   30.00    --    4.56 -57.00-180.00  168
 17  ω    -70.00  19.00   0.50   30.00    --    4.56 -33.00  81.66  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0006487000
_diffrn_orient_matrix_UB_12      0.0200686000
_diffrn_orient_matrix_UB_13      0.0459134000
_diffrn_orient_matrix_UB_21      -0.0368473000
_diffrn_orient_matrix_UB_22      -0.0031585000
_diffrn_orient_matrix_UB_23      0.0693936000
_diffrn_orient_matrix_UB_31      0.0202232000
_diffrn_orient_matrix_UB_32      -0.0051203000
_diffrn_orient_matrix_UB_33      0.1374312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            36525
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.171
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.12b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 2759 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+7.3822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                5610
_reflns_number_total             5624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra05697h2.cif
_cod_data_source_block           str0086lt100k
_cod_database_code               7231691
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H10N3S2I2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9A-C10A \\sim C11A-C12A
 with sigma of 0.005
 C9A-C10A \\sim C11B-C12B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C7A) = Uanis(C11A)
Uanis(C7A) = Uanis(C11B)
Uanis(C8A) = Uanis(C12A)
Uanis(C8A) = Uanis(C12B)
Uanis(C9A) = Uanis(C10A)
4. Others
 Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
 Fixed Sof: H4A(0.5) H4B(0.5) H5A(0.5) H5B(0.5) H6A(0.5) H6B(0.5) H7A(0.5)
 H7B(0.5) H8A(0.5) H8B(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C7A(H7AA,
 H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C10A(H10C,H10D),
 C11A(H11A,H11B), C11B(H11C,H11D)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.583
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29180(2) 0.34768(2) 0.40115(6) 0.01853(8) Uani 1 1 d . . . . .
S1 S 0.36439(8) 0.43676(4) 0.2586(3) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.2401(3) 0.42844(13) 0.5925(10) 0.0178(8) Uani 1 1 d . . . . .
N2 N 0.2178(4) 0.500000 0.6786(14) 0.0184(12) Uani 1 2 d S T P . .
C1 C 0.2931(3) 0.40877(15) 0.4422(12) 0.0191(10) Uani 1 1 d . . . . .
C2 C 0.2566(3) 0.46764(15) 0.5662(12) 0.0195(10) Uani 1 1 d . . . . .
C3 C 0.3201(3) 0.47909(15) 0.3922(12) 0.0199(10) Uani 1 1 d . . . . .
C4 C 0.1470(4) 0.500000 0.8571(17) 0.0195(14) Uani 1 2 d S T P . .
H4A H 0.147407 0.523162 0.986357 0.023 Uiso 0.5 1 calc R . . . .
H4B H 0.147407 0.476838 0.986357 0.023 Uiso 0.5 1 calc R . . . .
C5 C 0.0709(4) 0.500000 0.6573(16) 0.0199(14) Uani 1 2 d S T P . .
H5A H 0.070714 0.523151 0.527886 0.024 Uiso 0.5 1 calc R . . . .
H5B H 0.070714 0.476849 0.527885 0.024 Uiso 0.5 1 calc R . . . .
C6 C -0.0043(4) 0.500000 0.8428(16) 0.0206(14) Uani 1 2 d S T P . .
H6A H -0.004132 0.476850 0.972245 0.025 Uiso 0.5 1 calc R . . . .
H6B H -0.004132 0.523150 0.972245 0.025 Uiso 0.5 1 calc R . . . .
C7 C -0.0793(5) 0.500000 0.6466(18) 0.0287(17) Uani 1 2 d S T P . .
H7A H -0.079270 0.476868 0.517047 0.034 Uiso 0.5 1 calc R . . . .
H7B H -0.079270 0.523132 0.517048 0.034 Uiso 0.5 1 calc R . . . .
C8 C -0.1550(5) 0.500000 0.826(2) 0.0355(19) Uani 1 2 d S T P . .
H8A H -0.155346 0.523148 0.955722 0.043 Uiso 0.5 1 calc R . . . .
H8B H -0.155346 0.476852 0.955722 0.043 Uiso 0.5 1 calc R . . . .
C9 C -0.2301(6) 0.500000 0.624(3) 0.050(3) Uani 1 2 d S T P . .
H9A H -0.275647 0.496307 0.745972 0.075 Uiso 0.5 1 calc GR . . A -1
H9B H -0.227322 0.478918 0.478982 0.075 Uiso 0.5 1 calc GR . . A -1
H9C H -0.234526 0.524775 0.518780 0.075 Uiso 0.5 1 calc GR . . A -1
I1A I 0.13575(2) 0.27160(2) 0.74171(6) 0.01717(8) Uani 1 1 d . . . . .
I2A I 0.59934(2) 0.11200(2) -0.12567(6) 0.01917(8) Uani 1 1 d . . . . .
S1A S 0.24441(7) 0.19120(4) 0.6307(3) 0.0185(2) Uani 1 1 d . . . . .
S2A S 0.43355(8) 0.12430(4) 0.2587(3) 0.0201(2) Uani 1 1 d . . . . .
N1A N 0.2845(3) 0.25894(12) 0.3944(10) 0.0158(8) Uani 1 1 d . . . . .
N2A N 0.4028(2) 0.23445(12) 0.1344(9) 0.0138(8) Uani 1 1 d . . . . .
N3A N 0.4999(2) 0.18350(13) -0.0176(10) 0.0164(8) Uani 1 1 d . . . . .
C1A C 0.2318(3) 0.24171(15) 0.5640(11) 0.0183(9) Uani 1 1 d . . . . .
C2A C 0.3374(3) 0.23109(14) 0.3120(11) 0.0152(9) Uani 1 1 d . . . . .
C3A C 0.4345(3) 0.19702(15) 0.1252(11) 0.0158(9) Uani 1 1 d . . . . .
C4A C 0.5069(3) 0.14567(14) 0.0378(12) 0.0179(10) Uani 1 1 d . . . . .
C5A C 0.3902(3) 0.17059(14) 0.2910(12) 0.0167(9) Uani 1 1 d . . . . .
C6A C 0.3278(3) 0.19244(14) 0.4137(11) 0.0164(9) Uani 1 1 d . . . . .
C7A C 0.4291(3) 0.26955(14) -0.0295(11) 0.0171(8) Uani 1 1 d . . . . .
H7AA H 0.382822 0.284603 -0.095748 0.020 Uiso 1 1 calc R . . . .
H7AB H 0.456332 0.261168 -0.208875 0.020 Uiso 1 1 calc R . . . .
C8A C 0.4838(4) 0.29622(17) 0.1578(13) 0.0251(9) Uani 1 1 d . . . . .
H8AA H 0.530255 0.281399 0.224889 0.030 Uiso 1 1 calc R . . . .
H8AB H 0.456645 0.305112 0.336046 0.030 Uiso 1 1 calc R . . . .
C9A C 0.5095(4) 0.33199(17) -0.0257(12) 0.0275(9) Uani 1 1 d D . . . .
H9AA H 0.541808 0.323068 -0.190505 0.033 Uiso 1 1 calc R . . . .
H9AB H 0.462833 0.344751 -0.113656 0.033 Uiso 1 1 calc R . . . .
C10A C 0.5564(4) 0.36200(16) 0.1634(12) 0.0275(9) Uani 1 1 d D . . . .
H10A H 0.606402 0.350361 0.230178 0.033 Uiso 0.558(10) 1 calc R . . B 1
H10B H 0.526947 0.368572 0.342041 0.033 Uiso 0.558(10) 1 calc R . . B 1
H10C H 0.593894 0.348121 0.295490 0.033 Uiso 0.442(10) 1 calc R . . B 2
H10D H 0.520260 0.376358 0.290231 0.033 Uiso 0.442(10) 1 calc R . . B 2
C11A C 0.5729(6) 0.4005(3) -0.018(2) 0.0171(8) Uani 0.558(10) 1 d D . . B 1
H11A H 0.605761 0.394157 -0.187786 0.020 Uiso 0.558(10) 1 calc R . . B 1
H11B H 0.523031 0.410900 -0.098732 0.020 Uiso 0.558(10) 1 calc R . . B 1
C11B C 0.6012(8) 0.3914(3) -0.030(2) 0.0171(8) Uani 0.442(10) 1 d D . . B 2
H11C H 0.635540 0.376961 -0.163123 0.020 Uiso 0.442(10) 1 calc R . . B 2
H11D H 0.563480 0.406107 -0.155078 0.020 Uiso 0.442(10) 1 calc R . . B 2
C12A C 0.6139(7) 0.4322(3) 0.174(2) 0.0251(9) Uani 0.558(10) 1 d D . . B 1
H12A H 0.631575 0.453090 0.045615 0.038 Uiso 0.558(10) 1 calc GR . . B 1
H12B H 0.658717 0.420869 0.281472 0.038 Uiso 0.558(10) 1 calc GR . . B 1
H12C H 0.577457 0.442578 0.316734 0.038 Uiso 0.558(10) 1 calc GR . . B 1
C12B C 0.6511(8) 0.4203(4) 0.158(3) 0.0251(9) Uani 0.442(10) 1 d D . . B 2
H12D H 0.657923 0.444243 0.045807 0.038 Uiso 0.442(10) 1 calc GR . . B 2
H12E H 0.702000 0.408789 0.204851 0.038 Uiso 0.442(10) 1 calc GR . . B 2
H12F H 0.624820 0.426065 0.343142 0.038 Uiso 0.442(10) 1 calc GR . . B 2
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'
I I -0.4742 1.8119 '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'
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
C3 S1 C1 88.9(2) . .
C1 N1 C2 108.0(4) . .
C2 N2 C2 105.5(6) . 2_565
C2 N2 C4 127.1(3) . .
C2 N2 C4 127.1(3) 2_565 .
S1 C1 I1 120.3(3) . .
N1 C1 I1 123.0(4) . .
N1 C1 S1 116.6(4) . .
N1 C2 N2 130.2(5) . .
N1 C2 C3 118.7(5) . .
N2 C2 C3 111.1(5) . .
C2 C3 S1 107.8(4) . .
C2 C3 C3 106.2(3) . 2_565
C3 C3 S1 146.03(17) 2_565 .
N2 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
N2 C4 C5 112.1(6) . .
H4A C4 H4B 107.9 . .
C5 C4 H4A 109.2 . .
C5 C4 H4B 109.2 . .
C4 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C6 C5 C4 112.7(6) . .
C6 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
C5 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C7 C6 C5 112.7(6) . .
C7 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
C6 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
C6 C7 C8 113.7(7) . .
H7A C7 H7B 107.7 . .
C8 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
C7 C8 H8A 109.0 . .
C7 C8 H8B 109.0 . .
C7 C8 C9 112.8(7) . .
H8A C8 H8B 107.8 . .
C9 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6A S1A C1A 88.8(2) . .
C5A S2A C4A 88.8(2) . .
C1A N1A C2A 107.8(4) . .
C2A N2A C7A 127.3(4) . .
C3A N2A C2A 105.0(4) . .
C3A N2A C7A 127.5(4) . .
C4A N3A C3A 108.2(4) . .
S1A C1A I1A 120.3(3) . .
N1A C1A I1A 123.0(4) . .
N1A C1A S1A 116.7(4) . .
N1A C2A N2A 129.8(4) . .
N1A C2A C6A 118.8(4) . .
N2A C2A C6A 111.3(4) . .
N2A C3A C5A 111.3(4) . .
N3A C3A N2A 129.9(4) . .
N3A C3A C5A 118.8(4) . .
S2A C4A I2A 121.1(3) . .
N3A C4A I2A 122.4(4) . .
N3A C4A S2A 116.5(4) . .
C3A C5A S2A 107.7(3) . .
C3A C5A C6A 106.5(4) . .
C6A C5A S2A 145.8(4) . .
C2A C6A S1A 107.8(4) . .
C2A C6A C5A 105.9(4) . .
C5A C6A S1A 146.3(4) . .
N2A C7A H7AA 108.9 . .
N2A C7A H7AB 108.9 . .
N2A C7A C8A 113.6(4) . .
H7AA C7A H7AB 107.7 . .
C8A C7A H7AA 108.9 . .
C8A C7A H7AB 108.9 . .
C7A C8A H8AA 109.4 . .
C7A C8A H8AB 109.4 . .
C7A C8A C9A 111.1(4) . .
H8AA C8A H8AB 108.0 . .
C9A C8A H8AA 109.4 . .
C9A C8A H8AB 109.4 . .
C8A C9A H9AA 109.0 . .
C8A C9A H9AB 109.0 . .
H9AA C9A H9AB 107.8 . .
C10A C9A C8A 112.9(4) . .
C10A C9A H9AA 109.0 . .
C10A C9A H9AB 109.0 . .
C9A C10A H10A 109.2 . .
C9A C10A H10B 109.2 . .
C9A C10A H10C 109.0 . .
C9A C10A H10D 109.0 . .
C9A C10A C11A 112.0(5) . .
C9A C10A C11B 112.8(5) . .
H10A C10A H10B 107.9 . .
H10C C10A H10D 107.8 . .
C11A C10A H10A 109.2 . .
C11A C10A H10B 109.2 . .
C11B C10A H10C 109.0 . .
C11B C10A H10D 109.0 . .
C10A C11A H11A 109.0 . .
C10A C11A H11B 109.0 . .
H11A C11A H11B 107.8 . .
C12A C11A C10A 112.8(7) . .
C12A C11A H11A 109.0 . .
C12A C11A H11B 109.0 . .
C10A C11B H11C 109.0 . .
C10A C11B H11D 109.0 . .
H11C C11B H11D 107.8 . .
C12B C11B C10A 112.9(9) . .
C12B C11B H11C 109.0 . .
C12B C11B H11D 109.0 . .
C11A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
C11A C12A H12C 109.5 . .
H12A C12A H12B 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12E 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.076(5) .
S1 C1 1.750(5) .
S1 C3 1.728(5) .
N1 C1 1.310(7) .
N1 C2 1.361(7) .
N2 C2 1.376(6) .
N2 C2 1.376(6) 2_565
N2 C4 1.449(9) .
C2 C3 1.392(7) .
C3 C3 1.416(10) 2_565
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.538(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.531(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.513(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.523(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.531(13) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
I1A C1A 2.084(5) .
I2A C4A 2.078(5) .
S1A C1A 1.747(5) .
S1A C6A 1.725(5) .
S2A C4A 1.754(5) .
S2A C5A 1.737(5) .
N1A C1A 1.315(7) .
N1A C2A 1.356(6) .
N2A C2A 1.377(6) .
N2A C3A 1.376(6) .
N2A C7A 1.467(6) .
N3A C3A 1.365(7) .
N3A C4A 1.309(7) .
C2A C6A 1.394(7) .
C3A C5A 1.388(7) .
C5A C6A 1.409(7) .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C7A C8A 1.520(7) .
C8A H8AA 0.9700 .
C8A H8AB 0.9700 .
C8A C9A 1.527(7) .
C9A H9AA 0.9700 .
C9A H9AB 0.9700 .
C9A C10A 1.522(6) .
C10A H10A 0.9700 .
C10A H10B 0.9700 .
C10A H10C 0.9700 .
C10A H10D 0.9700 .
C10A C11A 1.560(10) .
C10A C11B 1.526(12) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C11A C12A 1.522(7) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C11B C12B 1.521(8) .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.007 0.000 -0.508 43.6 6.0 '1 water'
2 0.297 0.095 0.727 19.1 0.0 ?
3 0.297 0.905 0.727 19.1 0.0 ?
4 0.507 0.500 -0.424 43.6 6.0 '1 water'
5 0.797 0.405 0.727 19.1 0.0 ?
6 0.797 0.595 0.727 19.1 0.0 ?
