#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:09:42 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133673.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_4133673
loop_
_publ_author_name
'Jiang, Xuanfeng'
'Cui, Xunzhe'
'Duncan, Andrew J. E.'
'Li, Liang'
'Hughes, Russell P.'
'Staples, Richard J.'
'Alexandrov, Eugeny V.'
'Proserpio, Davide M.'
'Wu, Yuyang'
'Ke, Chenfeng'
_publ_section_title
;
 Topochemical Synthesis of Single-Crystalline Hydrogen-Bonded Cross-Linked
 Organic Frameworks and Their Guest-Induced Elastic Expansion.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10915
_journal_page_last               10923
_journal_paper_doi               10.1021/jacs.9b05232
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C34 H25 N12 S2'
_chemical_formula_sum            'C34 H25 N12 S2'
_chemical_formula_weight         665.78
_chemical_name_common            HCOF-3
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   20.2514(2)
_cell_length_b                   35.0504(2)
_cell_length_c                   42.5407(2)
_cell_measurement_reflns_used    49222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.4250
_cell_measurement_theta_min      1.5990
_cell_volume                     30196.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.36a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.36a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.36a (Rigaku OD, 2017)'
_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_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  φ      0.00 360.00   0.20    0.10   0.00   0.00   0.00    --  1800
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137907000
_diffrn_orient_matrix_UB_12      0.0023623000
_diffrn_orient_matrix_UB_13      -0.0128591000
_diffrn_orient_matrix_UB_21      -0.0264970000
_diffrn_orient_matrix_UB_22      0.0054291000
_diffrn_orient_matrix_UB_23      -0.0057714000
_diffrn_orient_matrix_UB_31      0.0066632000
_diffrn_orient_matrix_UB_32      0.0166693000
_diffrn_orient_matrix_UB_33      0.0037016000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            118202
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         1.611
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.36a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             11040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      2.275
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.1676
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4469
_refine_ls_wR_factor_ref         0.4597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7615
_reflns_number_total             8915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05232_si_005.cif
_cod_data_source_block           10ck
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4133673
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 N2-H2
 0.99 with sigma of 0.02
 H12-N12
 1.01 with sigma of 0.02
 C24B-C25B
 1.54 with sigma of 0.02
 S2B-C25B
 1.82 with sigma of 0.02
 C32B-C32A
 1.54 with sigma of 0.02
 C28-C27
 1.54 with sigma of 0.02
 S1-C28
 1.82 with sigma of 0.02
 C33-S1
 1.82 with sigma of 0.02
 S1-C33
 1.82 with sigma of 0.02
 C33_$2-C34
 1.54 with sigma of 0.02
 C27-C26
 1.54 with sigma of 0.02
 C29-C30
 1.54 with sigma of 0.02
 C30_$3-C31_$3
 1.54 with sigma of 0.02
 C30_$4-C31_$4
 1.54 with sigma of 0.02
 C30-C31
 1.54 with sigma of 0.02
 S2A-C25A
 1.82 with sigma of 0.02
 S2A-C32B
 1.82 with sigma of 0.02
 S2B-C24B
 2.74 with sigma of 0.04
 C32B-C32B_$1
 2.5 with sigma of 0.04
 C27-S1
 2.74 with sigma of 0.04
 S1_$2-C34
 2.74 with sigma of 0.04
 C28-C33
 2.96 with sigma of 0.04
 C33_$2-C33
 2.5 with sigma of 0.04
 C28-C26
 2.5 with sigma of 0.04
 C31_$3-C29_$3
 2.51 with sigma of 0.04
 C31-C29
 2.51 with sigma of 0.04
 C24A-S2A
 2.74 with sigma of 0.04
 C32B-C25A
 2.96 with sigma of 0.04
 H2-C11 \\sim H2-C17
 with sigma of 0.02
 C20-H9 \\sim H9-C16
 with sigma of 0.02
 C14-H1 \\sim C5-H1
 with sigma of 0.02
 C25B-C24B \\sim C24B-C23
 with sigma of 0.02
 C28-S1 \\sim S1-C33
 with sigma of 0.02
 C26-C27 \\sim C27-C28
 with sigma of 0.02
 C19-H12 \\sim H12-C29
 with sigma of 0.02
 C25A-C24A \\sim C24A-C23
 with sigma of 0.02
 S2A-C25A \\sim S2B-C25B
 with sigma of 0.02
 C25B-S2B \\sim C25A-S2A
 with sigma of 0.02
 S2A-C32B \\sim C32B-S2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C24B \\sim C25B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C24B \\sim C24A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C32B \\sim S2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C32A \\sim C32B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C27 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
S1 \\sim C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C33 \\sim C34: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C27 \\sim C26: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
S2B \\sim S2A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C25B \\sim C25A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C32B \\sim S2A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H23C)=Sof(H23D)=Sof(S2A)=Sof(C24A)=Sof(C25A)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(S2B)=Sof(C24B)=Sof(C25B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B), C23(H23C,H23D), C29(H29A,H29B), C26(H26A,H26B)
6.b Aromatic/amide H refined with riding coordinates:
 N9(H9), N10(H10), N11(H11), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9A),
 C10(H10A), C12(H12A), C13(H13), C21(H21)
6.c X=CH2 refined with riding coordinates:
 C22(H22A,H22B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
S1 S -0.2409(7) 0.5676(4) 0.3555(3) 0.503(9) Uani 1 1 d D U . . .
N1 N 0.09991(10) 0.52126(6) 0.31781(4) 0.0626(5) Uani 1 1 d . U . . .
H1 H 0.0888(10) 0.4955(10) 0.3182(7) 0.075 Uiso 1 1 d DR . . . .
N2 N 0.30420(11) 0.54934(6) 0.51458(4) 0.0637(5) Uani 1 1 d D U . . .
H2 H 0.2837(15) 0.5261(6) 0.5213(4) 0.084(9) Uiso 1 1 d D . . . .
N3 N 0.00440(10) 0.52783(6) 0.29082(5) 0.0653(5) Uani 1 1 d . U . . .
N4 N -0.02808(12) 0.58926(7) 0.27181(5) 0.0747(6) Uani 1 1 d . U . . .
N5 N 0.07278(10) 0.58203(5) 0.30076(4) 0.0602(5) Uani 1 1 d . U . . .
N6 N 0.31681(11) 0.56062(5) 0.56672(4) 0.0631(5) Uani 1 1 d . U . . .
N7 N 0.37694(14) 0.61525(6) 0.58427(5) 0.0758(6) Uani 1 1 d . U . . .
N8 N 0.36855(13) 0.60115(6) 0.52942(4) 0.0715(6) Uani 1 1 d . U . . .
N9 N 0.04432(13) 0.63966(6) 0.28081(6) 0.0746(6) Uani 1 1 d . U . . .
H9 H 0.079833 0.647165 0.290994 0.090 Uiso 1 1 calc DR . . . .
N10 N 0.32797(17) 0.57601(7) 0.61921(5) 0.0911(8) Uani 1 1 d . U . . .
H10 H 0.345248 0.591070 0.633576 0.109 Uiso 1 1 calc R . . . .
N11 N -0.09468(15) 0.53651(9) 0.26539(9) 0.0995(10) Uani 1 1 d . U . . .
H11 H -0.094934 0.512087 0.260612 0.119 Uiso 1 1 calc R . . A .
N12 N 0.4332(2) 0.64952(9) 0.54647(7) 0.1132(13) Uani 1 1 d D U . . .
H12 H 0.4564(11) 0.6496(6) 0.5255(5) 0.069(7) Uiso 1 1 d D . . . .
C1 C 0.34496(11) 0.54339(6) 0.38155(4) 0.0574(5) Uani 1 1 d . U . . .
C2 C 0.28270(11) 0.53939(6) 0.36298(4) 0.0562(5) Uani 1 1 d . U . . .
C3 C 0.27021(12) 0.50651(6) 0.34539(5) 0.0633(6) Uani 1 1 d . U . . .
H3 H 0.303179 0.487333 0.343797 0.076 Uiso 1 1 calc R . . . .
C4 C 0.20995(12) 0.50157(6) 0.33019(5) 0.0636(6) Uani 1 1 d . U . . .
H4 H 0.202141 0.479021 0.318362 0.076 Uiso 1 1 calc R . . . .
C5 C 0.16113(11) 0.52932(6) 0.33215(4) 0.0576(5) Uani 1 1 d D U . . .
C6 C 0.17328(13) 0.56243(7) 0.34915(5) 0.0656(6) Uani 1 1 d . U . . .
H6 H 0.140840 0.581972 0.350145 0.079 Uiso 1 1 calc R . . . .
C7 C 0.23303(14) 0.56680(7) 0.36466(5) 0.0671(6) Uani 1 1 d . U . . .
H7 H 0.240303 0.589160 0.376795 0.081 Uiso 1 1 calc R . . . .
C8 C 0.33460(11) 0.54563(6) 0.41637(4) 0.0588(5) Uani 1 1 d . U . . .
C9 C 0.2970(2) 0.52029(10) 0.43176(6) 0.0992(12) Uani 1 1 d . U . . .
H9A H 0.274943 0.500991 0.420130 0.119 Uiso 1 1 calc R . . B 1
C10 C 0.2894(2) 0.52140(10) 0.46424(6) 0.1068(13) Uani 1 1 d . U . . .
H10A H 0.266003 0.501416 0.474425 0.128 Uiso 1 1 calc R . . C 1
C11 C 0.31451(12) 0.55036(7) 0.48175(4) 0.0611(6) Uani 1 1 d D U . . .
C12 C 0.35088(18) 0.57874(7) 0.46588(5) 0.0819(9) Uani 1 1 d . U . . .
H12A H 0.369122 0.599651 0.477128 0.098 Uiso 1 1 calc R . . . .
C13 C 0.3597(2) 0.57572(8) 0.43352(5) 0.0888(10) Uani 1 1 d . U . . .
H13 H 0.383836 0.595051 0.422887 0.107 Uiso 1 1 calc R . . . .
C14 C 0.05802(11) 0.54516(6) 0.30275(4) 0.0573(5) Uani 1 1 d D U . . .
C15 C -0.03741(14) 0.55213(8) 0.27648(6) 0.0728(7) Uani 1 1 d . U . . .
C16 C 0.02812(13) 0.60285(7) 0.28434(5) 0.0656(6) Uani 1 1 d D U . . .
C17 C 0.33091(12) 0.57199(6) 0.53725(4) 0.0605(6) Uani 1 1 d D U . . .
C18 C 0.34011(15) 0.58407(7) 0.58905(5) 0.0692(7) Uani 1 1 d . U . . .
C19 C 0.39182(16) 0.62141(8) 0.55407(6) 0.0778(8) Uani 1 1 d D U . . .
C20 C 0.0116(2) 0.66846(9) 0.26267(11) 0.1105(14) Uani 1 1 d D U . . .
H20A H -0.001929 0.689440 0.276858 0.133 Uiso 1 1 calc R . . . .
H20B H -0.028980 0.657413 0.253400 0.133 Uiso 1 1 calc R . . . .
C21 C 0.0531(4) 0.68453(18) 0.23692(16) 0.153(2) Uani 1 1 d . U . . .
H21 H 0.066589 0.668037 0.220402 0.184 Uiso 1 1 calc R . . . .
C22 C 0.0722(4) 0.7209(2) 0.2359(2) 0.167(3) Uani 1 1 d . U . . .
H22A H 0.059364 0.737921 0.252173 0.200 Uiso 1 1 calc R . . . .
H22B H 0.098662 0.729705 0.219002 0.200 Uiso 1 1 calc R . . . .
C23 C 0.2886(4) 0.54441(14) 0.62975(8) 0.154(3) Uani 1 1 d D U . . .
H23A H 0.312219 0.520153 0.625745 0.185 Uiso 0.374(14) 1 calc R . . D 1
H23B H 0.246288 0.543817 0.618112 0.185 Uiso 0.374(14) 1 calc R . . D 1
H23C H 0.311667 0.531434 0.647265 0.185 Uiso 0.626(14) 1 calc R . . D 2
H23D H 0.283886 0.525842 0.612351 0.185 Uiso 0.626(14) 1 calc R . . D 2
C27 C -0.1920(7) 0.5705(6) 0.2903(4) 0.304(8) Uani 1 1 d D U . . .
C28 C -0.1831(11) 0.5573(8) 0.3234(4) 0.360(11) Uani 1 1 d D U . . .
C29 C 0.4663(3) 0.67473(14) 0.56855(11) 0.136(2) Uani 1 1 d D U . . .
H29A H 0.470216 0.700411 0.559050 0.163 Uiso 1 1 calc R . . . .
H29B H 0.438917 0.677078 0.587738 0.163 Uiso 1 1 calc R . . . .
C30 C 0.5291(6) 0.6617(3) 0.5769(4) 0.266(7) Uani 1 1 d D U . . .
C32A C 0.125000 0.625000 0.6763(11) 0.53(2) Uani 1 2 d DS TU P D .
C32B C 0.1102(11) 0.5906(5) 0.6984(8) 0.497(17) Uani 1 1 d D U . . .
C33 C -0.1848(8) 0.5707(7) 0.3889(4) 0.397(12) Uani 1 1 d D U . . .
C34 C -0.125000 0.5847(8) 0.375000 0.383(15) Uani 1 2 d DS TU P . .
S2B S 0.1842(14) 0.5647(14) 0.7079(6) 0.476(17) Uani 0.374(14) 1 d D U . D 1
C24B C 0.2759(12) 0.5487(8) 0.6638(3) 0.193(9) Uani 0.374(14) 1 d D U . D 1
C25B C 0.2017(13) 0.5521(14) 0.6677(8) 0.265(12) Uani 0.374(14) 1 d D U . D 1
S2A S 0.1962(8) 0.6038(8) 0.6961(5) 0.505(16) Uani 0.626(14) 1 d D U . D 2
C24A C 0.2158(12) 0.5575(6) 0.6415(5) 0.255(8) Uani 0.626(14) 1 d D U . D 2
C25A C 0.2306(11) 0.5981(8) 0.6577(6) 0.296(11) Uani 0.626(14) 1 d D U . D 2
C26 C -0.1557(3) 0.5584(2) 0.2610(2) 0.167(3) Uani 1 1 d D U . E 2
H26A H -0.186244 0.542880 0.248086 0.200 Uiso 1 1 calc R . . E 2
H26B H -0.144950 0.581599 0.248825 0.200 Uiso 1 1 calc R . . E 2
C31 C 0.5947(7) 0.6739(5) 0.5875(5) 0.292(9) Uani 1 1 d D U . F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0023 0.0012 '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 0.0045 0.0024 '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
C33 S1 C28 101.2(10) . .
C14 N1 C5 129.2(2) . .
C17 N2 C11 128.83(19) . .
C14 N3 C15 113.2(2) . .
C15 N4 C16 114.1(2) . .
C14 N5 C16 114.0(2) . .
C18 N6 C17 113.79(19) . .
C19 N7 C18 113.8(2) . .
C17 N8 C19 114.40(19) . .
C16 N9 C20 128.7(3) . .
C18 N10 C23 124.4(3) . .
C15 N11 C26 123.4(4) . .
C19 N12 C29 125.6(3) . .
C1 C1 C2 123.1(2) 3 .
C1 C1 C8 122.6(2) 3 .
C2 C1 C8 114.18(19) . .
C3 C2 C1 120.88(19) . .
C7 C2 C1 121.16(19) . .
C7 C2 C3 117.8(2) . .
C4 C3 C2 120.69(19) . .
C5 C4 C3 120.6(2) . .
C4 C5 N1 117.33(19) . .
C6 C5 N1 123.2(2) . .
C6 C5 C4 119.4(2) . .
C7 C6 C5 119.6(2) . .
C6 C7 C2 122.0(2) . .
C9 C8 C1 121.8(2) . .
C9 C8 C13 117.2(2) . .
C13 C8 C1 120.8(2) . .
C8 C9 C10 122.0(2) . .
C11 C10 C9 121.6(2) . .
C10 C11 N2 117.9(2) . .
C10 C11 C12 117.4(2) . .
C12 C11 N2 124.63(19) . .
C13 C12 C11 119.1(2) . .
C8 C13 C12 122.3(2) . .
N3 C14 N1 113.9(2) . .
N5 C14 N1 119.4(2) . .
N5 C14 N3 126.65(19) . .
N3 C15 N11 115.9(3) . .
N4 C15 N3 126.7(2) . .
N4 C15 N11 117.4(2) . .
N4 C16 N5 125.3(2) . .
N9 C16 N4 120.3(2) . .
N9 C16 N5 114.4(2) . .
N6 C17 N2 113.75(19) . .
N8 C17 N2 120.20(18) . .
N8 C17 N6 126.0(2) . .
N7 C18 N6 126.0(2) . .
N10 C18 N6 119.1(2) . .
N10 C18 N7 114.9(2) . .
N7 C19 N8 125.6(2) . .
N12 C19 N7 119.6(2) . .
N12 C19 N8 114.8(2) . .
N9 C20 C21 113.6(4) . .
C22 C21 C20 123.2(8) . .
N10 C23 C24B 108.9(9) . .
N10 C23 C24A 112.5(8) . .
C28 C27 C26 129.3(11) . .
C27 C28 S1 124.4(13) . .
C30 C29 N12 112.7(5) . .
C29 C30 C31 144.0(11) . .
C32A C32A C32B 0(10) 14_455 14_455
C32A C32A C32B 0(10) 14_455 .
C32A C32A S2A 0(10) 14_455 14_455
C32B C32A C32B 106(3) 14_455 .
C32B C32A S2A 63.8(11) 14_455 14_455
C32B C32A S2A 83.3(19) . 14_455
C32A C32B C32A 0(3) 14_455 .
C32A C32B S2B 111.5(18) 14_455 .
C32A C32B S2B 111.5(18) . .
C32A C32B S2A 65.4(12) . .
C32A C32B S2A 53.4(13) . 14_455
C32A C32B S2A 65.4(12) 14_455 .
C32A C32B S2A 53.4(13) 14_455 14_455
S2B C32B S2A 150(2) . 14_455
S2A C32B S2A 105.3(12) . 14_455
C34 C33 S1 103.1(11) . .
C33 C34 C33 140(3) . 3_455
C32B S2B C25B 94.3(18) . .
C23 C24B C25B 106.8(19) . .
C24B C25B S2B 108.7(18) . .
C32B S2A C32B 74.4(12) . 14_455
C25A S2A C32B 113.4(16) . .
C25A C24A C23 102.2(15) . .
C24A C25A S2A 114.7(19) . .
N11 C26 C27 117.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C28 1.836(12) .
S1 C33 1.821(12) .
N1 C5 1.410(3) .
N1 C14 1.353(3) .
N2 C11 1.413(2) .
N2 C17 1.361(3) .
N3 C14 1.344(3) .
N3 C15 1.347(3) .
N4 C15 1.330(4) .
N4 C16 1.344(4) .
N5 C14 1.329(3) .
N5 C16 1.356(3) .
N6 C17 1.346(2) .
N6 C18 1.342(3) .
N7 C18 1.339(3) .
N7 C19 1.337(3) .
N8 C17 1.318(3) .
N8 C19 1.351(3) .
N9 C16 1.340(3) .
N9 C20 1.433(3) .
N10 C18 1.336(3) .
N10 C23 1.436(5) .
N11 C15 1.367(4) .
N11 C26 1.466(7) .
N12 C19 1.334(4) .
N12 C29 1.452(5) .
C1 C1 1.338(5) 3
C1 C2 1.495(3) .
C1 C8 1.498(2) .
C2 C3 1.397(3) .
C2 C7 1.393(3) .
C3 C4 1.392(3) .
C4 C5 1.390(3) .
C5 C6 1.389(3) .
C6 C7 1.386(4) .
C8 C9 1.340(4) .
C8 C13 1.379(3) .
C9 C10 1.391(3) .
C10 C11 1.358(3) .
C11 C12 1.410(3) .
C12 C13 1.392(3) .
C20 C21 1.492(9) .
C21 C22 1.331(10) .
C23 C24B 1.478(13) .
C23 C24A 1.62(2) .
C27 C28 1.492(12) .
C27 C26 1.505(11) .
C29 C30 1.397(11) .
C30 C31 1.466(10) .
C32A C32A 0.00(10) 14_455
C32A C32B 1.559(19) 14_455
C32A C32B 1.559(19) .
C32A S2A 1.83(3) 14_455
C32B S2B 1.80(3) .
C32B S2A 1.803(18) .
C32B S2A 2.26(3) 14_455
C33 C34 1.434(14) .
S2B C25B 1.800(16) .
C24B C25B 1.515(15) .
S2A C25A 1.789(15) .
C24A C25A 1.61(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_4
S1 C33 C34 C33 -91.1(12) . 3_455
N1 C5 C6 C7 174.8(2) . .
N2 C11 C12 C13 177.5(3) . .
N9 C20 C21 C22 -116.0(6) . .
N10 C23 C24B C25B 118(2) . .
N10 C23 C24A C25A -35.8(18) . .
N12 C29 C30 C31 152(3) . .
C1 C1 C2 C3 61.8(2) 3 .
C1 C1 C2 C7 -123.46(18) 3 .
C1 C1 C8 C9 -127.5(3) 3 .
C1 C1 C8 C13 57.3(3) 3 .
C1 C2 C3 C4 174.8(2) . .
C1 C2 C7 C6 -175.9(2) . .
C1 C8 C9 C10 177.4(4) . .
C1 C8 C13 C12 179.9(3) . .
C2 C1 C8 C9 49.9(4) . .
C2 C1 C8 C13 -125.3(3) . .
C2 C3 C4 C5 0.2(4) . .
C3 C2 C7 C6 -1.0(4) . .
C3 C4 C5 N1 -176.1(2) . .
C3 C4 C5 C6 0.8(4) . .
C4 C5 C6 C7 -1.9(4) . .
C5 N1 C14 N3 177.9(2) . .
C5 N1 C14 N5 -1.4(3) . .
C5 C6 C7 C2 2.1(4) . .
C7 C2 C3 C4 -0.1(3) . .
C8 C1 C2 C3 -115.5(2) . .
C8 C1 C2 C7 59.2(3) . .
C8 C9 C10 C11 6.4(8) . .
C9 C8 C13 C12 4.5(6) . .
C9 C10 C11 N2 179.7(4) . .
C9 C10 C11 C12 -2.2(6) . .
C10 C11 C12 C13 -0.5(5) . .
C11 N2 C17 N6 -172.6(2) . .
C11 N2 C17 N8 5.2(4) . .
C11 C12 C13 C8 -0.7(6) . .
C13 C8 C9 C10 -7.2(6) . .
C14 N1 C5 C4 -144.5(2) . .
C14 N1 C5 C6 38.7(4) . .
C14 N3 C15 N4 4.3(4) . .
C14 N3 C15 N11 -176.5(3) . .
C14 N5 C16 N4 2.6(3) . .
C14 N5 C16 N9 -176.7(2) . .
C15 N3 C14 N1 178.7(2) . .
C15 N3 C14 N5 -2.0(3) . .
C15 N4 C16 N5 -0.7(4) . .
C15 N4 C16 N9 178.6(2) . .
C15 N11 C26 C27 -71.7(12) . .
C16 N4 C15 N3 -3.1(4) . .
C16 N4 C15 N11 177.7(3) . .
C16 N5 C14 N1 178.10(19) . .
C16 N5 C14 N3 -1.1(3) . .
C16 N9 C20 C21 -117.8(4) . .
C17 N2 C11 C10 171.0(3) . .
C17 N2 C11 C12 -6.9(4) . .
C17 N6 C18 N7 -3.2(4) . .
C17 N6 C18 N10 178.7(3) . .
C17 N8 C19 N7 -3.6(5) . .
C17 N8 C19 N12 176.0(3) . .
C18 N6 C17 N2 -176.6(2) . .
C18 N6 C17 N8 5.8(4) . .
C18 N7 C19 N8 5.8(5) . .
C18 N7 C19 N12 -173.9(3) . .
C18 N10 C23 C24B -169.5(12) . .
C18 N10 C23 C24A -104.1(10) . .
C19 N7 C18 N6 -2.1(5) . .
C19 N7 C18 N10 176.1(3) . .
C19 N8 C17 N2 179.8(3) . .
C19 N8 C17 N6 -2.7(4) . .
C19 N12 C29 C30 93.5(10) . .
C20 N9 C16 N4 -5.3(5) . .
C20 N9 C16 N5 174.1(3) . .
C23 N10 C18 N6 -2.9(6) . .
C23 N10 C18 N7 178.8(5) . .
C23 C24B C25B S2B -171(3) . .
C23 C24A C25A S2A -130.6(16) . .
C28 S1 C33 C34 31(2) . .
C28 C27 C26 N11 -13(3) . .
C29 N12 C19 N7 1.3(7) . .
C29 N12 C19 N8 -178.3(5) . .
C32A C32A C32B S2B 0.0(17) 14_455 .
C32A C32A C32B S2A 0.0(5) 14_455 .
C32A C32A C32B S2A 0(2) 14_455 14_455
C32A C32B S2B C25B -61(3) 14_455 .
C32A C32B S2B C25B -61(3) . .
C32A C32B S2A C32B 41.6(15) . 14_455
C32A C32B S2A C32B 41.6(15) 14_455 14_455
C32A C32B S2A C25A -63(2) . .
C32A C32B S2A C25A -63(2) 14_455 .
C32B C32A C32B C32A 0(100) 14_455 14_455
C32B C32A C32B S2B -90(2) 14_455 .
C32B C32A C32B S2A 60.3(10) 14_455 14_455
C32B C32A C32B S2A -74.2(14) 14_455 .
C32B S2B C25B C24B 150(3) . .
C32B S2A C25A C24A -130(2) 14_455 .
C32B S2A C25A C24A -49(3) . .
C33 S1 C28 C27 -147(3) . .
S2A C32A C32B C32A 0(100) 14_455 14_455
S2A C32A C32B S2A -135(2) 14_455 .
S2A C32B S2A C32B 5(2) 14_455 14_455
S2A C32B S2A C25A -99.7(19) 14_455 .
C26 N11 C15 N3 154.4(5) . .
C26 N11 C15 N4 -26.4(7) . .
C26 C27 C28 S1 -167.8(18) . .
