#------------------------------------------------------------------------------
#$Date: 2022-01-11 00:48:59 +0200 (Tue, 11 Jan 2022) $
#$Revision: 271973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129525.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_7129525
loop_
_publ_author_name
'Zhang, Lihui'
'Hu, Yang'
'Hu, Rongrong'
'Tang, Ben Zhong'
_publ_section_title
;
 Room Temperature Synthesis of Polythioamides from Multicomponent
 Polymerization of Sulfur, Pyridine-activated Alkyne, and Amines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06448G
_journal_year                    2022
_chemical_formula_moiety         'C24 H24 N2 S2'
_chemical_formula_sum            'C24 H24 N2 S2'
_chemical_formula_weight         404.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.253(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0154(3)
_cell_length_b                   10.7382(2)
_cell_length_c                   38.8755(10)
_cell_measurement_reflns_used    7898
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.7830
_cell_measurement_theta_min      4.4640
_cell_volume                     4163.40(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   8.00   0.25    0.50    --    5.00  19.00-120.00  104
  2  ω     31.00  57.00   0.25    0.50    --    5.00  19.00-120.00  104
  3  ω    -72.00 -18.00   0.25    0.50    --  -41.80 -34.00-133.36  216
  4  ω    -66.00  13.00   0.25    0.50    --  -41.80  57.00-150.00  316
  5  ω     18.00  43.00   0.25    0.50    --  -41.80  57.00-150.00  100
  6  ω   -121.00 -18.00   0.25    0.50    --  -41.80 -34.00 -54.53  412
  7  ω   -123.00 -41.00   0.25    0.50    -- -102.90  57.00  90.00  328
  8  ω   -115.00 -31.00   0.25    0.50    -- -102.90  72.00-150.00  336
  9  ω   -120.00 -35.00   0.25    0.50    -- -102.90  19.00 -30.00  340
 10  ω    -86.00 -54.00   0.25    0.50    -- -102.90  57.00-150.00  128
 11  ω    -42.00 -14.00   0.25    0.50    -- -102.90  57.00-150.00  112
 12  ω   -108.00 -14.00   0.25    0.50    -- -102.90  37.00  60.00  376
 13  ω    -39.00 -14.00   0.25    0.50    -- -102.90  72.00  60.00  100
 14  ω   -126.00-100.00   0.25    0.50    -- -102.90  57.00-150.00  104
 15  ω   -191.00-122.00   0.25    0.50    -- -102.90 -57.00 -60.00  276
 16  ω   -119.00 -14.00   0.25    0.50    -- -102.90  19.00-120.00  420
 17  ω   -125.00 -41.00   0.25    0.50    -- -102.90  72.00   0.00  336
 18  ω    -56.00 -20.00   0.25    0.50    -- -102.90  72.00-180.00  144
 19  ω   -190.00 -94.00   0.25    0.50    -- -102.90 -72.00 150.00  384
 20  ω   -180.00-154.00   0.25    0.50    -- -102.90 -72.00-150.00  104
 21  ω   -107.00 -59.00   0.25    0.50    -- -102.90  72.00 -60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0529745000
_diffrn_orient_matrix_UB_12      0.1268366000
_diffrn_orient_matrix_UB_13      -0.0137928000
_diffrn_orient_matrix_UB_21      -0.0241626000
_diffrn_orient_matrix_UB_22      0.0400056000
_diffrn_orient_matrix_UB_23      0.0369779000
_diffrn_orient_matrix_UB_31      0.1431208000
_diffrn_orient_matrix_UB_32      0.0537310000
_diffrn_orient_matrix_UB_33      0.0050817000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            10293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.355
_diffrn_reflns_theta_min         4.273
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0799
_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)+(0.1385P)²+8.4511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8818
_reflns_number_total             10293
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9286° 
 around [0.94 -0.00 -0.33] (reciprocal) or [1.00 0.00 0.00] (direct)
;
_cod_data_source_file            d1cc06448g2.cif
_cod_data_source_block           2_twin1_hklf4
_cod_database_code               7129525
_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 N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00a,H00d), C00Q(H00e,H00g), C00S(H00n,H00o), C00T(H00h,H00i), C00X(H00p,
 H00q), C012(H01j,H01k), C016(H01a,H01b), C01K(H01o,H01p)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), N007(H007), N008(H008), C009(H009), C00B(H00B),
 C00C(H00C), C00F(H00F), C00I(H00j), C00J(H00k), C00L(H00L), C00M(H00M),
 C00R(H00R), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C013(H013), C014(H014), C015(H015), C018(H018), C01A(H01l), C01B(H01c),
 C01C(H01d), C01D(H01e), C01E(H01f), C01F(H01m), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01n)
;
_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 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.608
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_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_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
S01 S 0.83279(14) -0.02056(12) 0.39396(3) 0.0314(3) Uani 1 1 d . . . . .
S02 S 0.59818(15) 0.47850(12) 0.39484(3) 0.0327(3) Uani 1 1 d . . . . .
S03 S 0.65429(14) 0.07949(12) 0.58181(3) 0.0324(3) Uani 1 1 d . . . . .
S04 S 0.90351(14) 0.57930(12) 0.58259(3) 0.0337(3) Uani 1 1 d . . . . .
N005 N 0.7158(5) -0.1603(4) 0.58797(9) 0.0309(10) Uani 1 1 d . . . . .
H005 H 0.758384 -0.223064 0.580681 0.037 Uiso 1 1 calc R . . . .
N006 N 0.6447(5) 0.7153(4) 0.38356(10) 0.0293(9) Uani 1 1 d . . . . .
H006 H 0.687665 0.782899 0.388911 0.035 Uiso 1 1 calc R . . . .
N007 N 0.8461(4) 0.3397(4) 0.59005(10) 0.0261(9) Uani 1 1 d . . . . .
H007 H 0.798199 0.276318 0.583218 0.031 Uiso 1 1 calc R . . . .
N008 N 0.7820(5) 0.2181(4) 0.38395(10) 0.0319(10) Uani 1 1 d . . . . .
H008 H 0.742082 0.285221 0.389409 0.038 Uiso 1 1 calc R . . . .
C009 C 0.7365(5) 0.5456(4) 0.49170(11) 0.0243(10) Uani 1 1 d . . . . .
H009 H 0.799425 0.484540 0.487946 0.029 Uiso 1 1 calc R . . . .
C00A C 0.7081(5) 0.6374(5) 0.46692(11) 0.0246(10) Uani 1 1 d . . . . .
C00B C 0.8659(5) 0.2309(5) 0.47250(11) 0.0266(10) Uani 1 1 d . . . . .
H00B H 0.874282 0.292611 0.456041 0.032 Uiso 1 1 calc R . . . .
C00C C 0.7601(5) 0.0458(5) 0.49103(11) 0.0258(10) Uani 1 1 d . . . . .
H00C H 0.695897 -0.016354 0.487089 0.031 Uiso 1 1 calc R . . . .
C00D C 0.6724(5) 0.5431(4) 0.52212(11) 0.0223(10) Uani 1 1 d . . . . .
C00E C 0.8439(5) 0.0448(5) 0.52160(11) 0.0264(11) Uani 1 1 d . . . . .
C00F C 0.9393(5) 0.1388(5) 0.52727(12) 0.0287(11) Uani 1 1 d . . . . .
H00F H 0.997072 0.138623 0.547419 0.034 Uiso 1 1 calc R . . . .
C00G C 0.8937(5) 0.2990(4) 0.65250(12) 0.0254(10) Uani 1 1 d . . . . .
C00H C 0.8385(5) -0.0605(5) 0.54697(12) 0.0284(11) Uani 1 1 d . . . . .
H00A H 0.925796 -0.067389 0.559843 0.034 Uiso 1 1 calc R . . . .
H00D H 0.823014 -0.137160 0.534000 0.034 Uiso 1 1 calc R . . . .
C00I C 0.5800(6) 0.6350(5) 0.52762(12) 0.0299(11) Uani 1 1 d . . . . .
H00J H 0.536561 0.634737 0.547766 0.036 Uiso 1 1 calc R . . . .
C00J C 0.6157(5) 0.7294(5) 0.47295(12) 0.0274(11) Uani 1 1 d . . . . .
H00K H 0.596804 0.791948 0.456682 0.033 Uiso 1 1 calc R . . . .
C00K C 0.7703(5) 0.1377(5) 0.46621(11) 0.0239(10) Uani 1 1 d . . . . .
C00L C 0.7982(6) 0.3791(5) 0.66383(13) 0.0329(12) Uani 1 1 d . . . . .
H00L H 0.765175 0.443725 0.649564 0.040 Uiso 1 1 calc R . . . .
C00M C 0.6723(6) -0.2940(5) 0.67263(12) 0.0334(12) Uani 1 1 d . . . . .
H00M H 0.602275 -0.347564 0.665481 0.040 Uiso 1 1 calc R . . . .
C00N C 0.7103(5) -0.2020(5) 0.65044(11) 0.0268(11) Uani 1 1 d . . . . .
C00O C 0.7642(5) 0.1185(5) 0.40206(11) 0.0286(11) Uani 1 1 d . . . . .
C00P C 0.8175(5) 0.4470(4) 0.57399(11) 0.0219(10) Uani 1 1 d . . . . .
C00Q C 0.8651(6) 0.2239(5) 0.35500(13) 0.0342(12) Uani 1 1 d . . . . .
H00E H 0.861775 0.144250 0.343193 0.041 Uiso 1 1 calc R . . . .
H00G H 0.957413 0.239523 0.363728 0.041 Uiso 1 1 calc R . . . .
C00R C 0.5517(6) 0.7286(5) 0.50289(12) 0.0314(12) Uani 1 1 d . . . . .
H00R H 0.489661 0.790404 0.506690 0.038 Uiso 1 1 calc R . . . .
C00S C 0.9506(6) 0.3187(5) 0.61812(12) 0.0282(11) Uani 1 1 d . . . . .
H00N H 1.010521 0.389824 0.619868 0.034 Uiso 1 1 calc R . . . .
H00O H 1.002616 0.246101 0.612825 0.034 Uiso 1 1 calc R . . . .
C00T C 0.6306(6) -0.1832(5) 0.61595(11) 0.0280(11) Uani 1 1 d . . . . .
H00H H 0.576314 -0.256590 0.610467 0.034 Uiso 1 1 calc R . . . .
H00I H 0.570421 -0.113100 0.617599 0.034 Uiso 1 1 calc R . . . .
C00U C 0.7333(5) -0.0514(5) 0.57279(11) 0.0255(11) Uani 1 1 d . . . . .
C00V C 0.9405(6) 0.2018(5) 0.67438(12) 0.0302(12) Uani 1 1 d . . . . .
H00V H 1.002020 0.145136 0.666955 0.036 Uiso 1 1 calc R . . . .
C00W C 0.6732(5) 0.6166(4) 0.40282(12) 0.0236(10) Uani 1 1 d . . . . .
C00X C 0.7751(5) 0.6357(5) 0.43349(12) 0.0282(11) Uani 1 1 d . . . . .
H00P H 0.821658 0.713907 0.430917 0.034 Uiso 1 1 calc R . . . .
H00Q H 0.840805 0.569189 0.434307 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.8160(6) -0.1233(5) 0.66142(13) 0.0326(12) Uani 1 1 d . . . . .
H00Y H 0.841299 -0.060277 0.646950 0.039 Uiso 1 1 calc R . . . .
C00Z C 0.4771(6) 0.9157(6) 0.32250(12) 0.0362(13) Uani 1 1 d . . . . .
H00Z H 0.397557 0.913740 0.333116 0.043 Uiso 1 1 calc R . . . .
C010 C 0.6904(6) 0.8268(5) 0.31365(14) 0.0368(13) Uani 1 1 d . . . . .
H010 H 0.754021 0.764145 0.317811 0.044 Uiso 1 1 calc R . . . .
C011 C 0.9488(6) 0.2327(5) 0.50304(12) 0.0307(12) Uani 1 1 d . . . . .
H011 H 1.010670 0.296664 0.507312 0.037 Uiso 1 1 calc R . . . .
C012 C 0.6965(6) 0.4381(5) 0.54758(12) 0.0304(11) Uani 1 1 d . . . . .
H01J H 0.704560 0.361782 0.534577 0.036 Uiso 1 1 calc R . . . .
H01K H 0.617358 0.429981 0.560037 0.036 Uiso 1 1 calc R . . . .
C013 C 0.7513(6) 0.3645(6) 0.69596(14) 0.0390(13) Uani 1 1 d . . . . .
H013 H 0.686476 0.418380 0.703052 0.047 Uiso 1 1 calc R . . . .
C014 C 0.8011(7) 0.2693(6) 0.71759(13) 0.0396(13) Uani 1 1 d . . . . .
H014 H 0.770482 0.259296 0.739302 0.048 Uiso 1 1 calc R . . . .
C015 C 0.8970(6) 0.1890(5) 0.70653(13) 0.0349(12) Uani 1 1 d . . . . .
H015 H 0.932023 0.125957 0.721096 0.042 Uiso 1 1 calc R . . . .
C016 C 0.6801(5) 0.1356(5) 0.43250(11) 0.0268(10) Uani 1 1 d . . . . .
H01A H 0.630304 0.212980 0.429879 0.032 Uiso 1 1 calc R . . . .
H01B H 0.616227 0.067784 0.432960 0.032 Uiso 1 1 calc R . . . .
C017 C 0.5710(6) 0.8225(5) 0.32937(13) 0.0352(13) Uani 1 1 d . . . . .
C018 C 0.6887(6) 0.3265(5) 0.31403(13) 0.0342(12) Uani 1 1 d . . . . .
H018 H 0.628522 0.266139 0.320080 0.041 Uiso 1 1 calc R . . . .
C019 C 0.8185(5) 0.3256(5) 0.32952(12) 0.0271(10) Uani 1 1 d . . . . .
C01A C 0.4995(7) 1.0113(6) 0.30021(13) 0.0450(15) Uani 1 1 d . . . . .
H01L H 0.434602 1.072333 0.295484 0.054 Uiso 1 1 calc R . . . .
C01B C 0.9086(6) 0.4147(5) 0.32039(13) 0.0349(12) Uani 1 1 d . . . . .
H01C H 0.996316 0.414805 0.330589 0.042 Uiso 1 1 calc R . . . .
C01C C 0.7352(7) 0.5039(6) 0.28037(14) 0.0445(15) Uani 1 1 d . . . . .
H01D H 0.707768 0.563262 0.263793 0.053 Uiso 1 1 calc R . . . .
C01D C 0.8431(7) -0.2295(5) 0.71601(13) 0.0392(14) Uani 1 1 d . . . . .
H01E H 0.886916 -0.238262 0.738024 0.047 Uiso 1 1 calc R . . . .
C01E C 0.8837(6) -0.1386(6) 0.69391(14) 0.0404(14) Uani 1 1 d . . . . .
H01F H 0.956432 -0.087776 0.700862 0.048 Uiso 1 1 calc R . . . .
C01F C 0.6182(7) 1.0167(6) 0.28482(13) 0.0445(15) Uani 1 1 d . . . . .
H01M H 0.633815 1.081697 0.269893 0.053 Uiso 1 1 calc R . . . .
C01G C 0.6462(7) 0.4159(6) 0.28962(13) 0.0411(14) Uani 1 1 d . . . . .
H01G H 0.558195 0.416033 0.279651 0.049 Uiso 1 1 calc R . . . .
C01H C 0.8666(7) 0.5051(6) 0.29561(13) 0.0406(14) Uani 1 1 d . . . . .
H01H H 0.926327 0.565649 0.289394 0.049 Uiso 1 1 calc R . . . .
C01I C 0.7380(7) -0.3066(5) 0.70536(13) 0.0400(14) Uani 1 1 d . . . . .
H01I H 0.710869 -0.367617 0.720200 0.048 Uiso 1 1 calc R . . . .
C01J C 0.7141(7) 0.9245(6) 0.29180(13) 0.0426(14) Uani 1 1 d . . . . .
H01N H 0.794718 0.928407 0.281727 0.051 Uiso 1 1 calc R . . . .
C01K C 0.5442(7) 0.7181(6) 0.35347(14) 0.0421(15) Uani 1 1 d . . . . .
H01O H 0.455648 0.728384 0.361285 0.051 Uiso 1 1 calc R . . . .
H01P H 0.545789 0.639519 0.341219 0.051 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C00U N005 C00T 126.0(4) . . ?
C00W N006 C01K 124.5(5) . . ?
C00P N007 C00S 126.4(4) . . ?
C00O N008 C00Q 124.6(5) . . ?
C00A C009 C00D 121.3(4) . . ?
C009 C00A C00X 120.5(5) . . ?
C00J C00A C009 119.1(4) . . ?
C00J C00A C00X 120.5(4) . . ?
C011 C00B C00K 120.6(5) . . ?
C00E C00C C00K 121.4(5) . . ?
C009 C00D C012 120.8(4) . . ?
C00I C00D C009 118.9(4) . . ?
C00I C00D C012 120.1(5) . . ?
C00C C00E C00F 118.7(4) . . ?
C00C C00E C00H 120.7(5) . . ?
C00F C00E C00H 120.4(4) . . ?
C011 C00F C00E 120.4(4) . . ?
C00L C00G C00S 121.3(4) . . ?
C00L C00G C00V 118.1(5) . . ?
C00V C00G C00S 120.5(5) . . ?
C00E C00H C00U 116.9(4) . . ?
C00D C00I C00R 120.1(5) . . ?
C00R C00J C00A 120.4(5) . . ?
C00B C00K C016 120.5(4) . . ?
C00C C00K C00B 118.8(4) . . ?
C00C C00K C016 120.7(5) . . ?
C013 C00L C00G 121.2(5) . . ?
C01I C00M C00N 120.5(6) . . ?
C00M C00N C00T 119.7(5) . . ?
C00M C00N C00Y 119.1(5) . . ?
C00Y C00N C00T 121.1(5) . . ?
N008 C00O S01 123.3(4) . . ?
N008 C00O C016 115.7(4) . . ?
C016 C00O S01 121.0(4) . . ?
N007 C00P S04 123.7(4) . . ?
N007 C00P C012 112.8(4) . . ?
C012 C00P S04 123.4(4) . . ?
N008 C00Q C019 111.7(5) . . ?
C00J C00R C00I 120.2(5) . . ?
N007 C00S C00G 112.3(4) . . ?
N005 C00T C00N 112.7(5) . . ?
N005 C00U S03 124.4(4) . . ?
N005 C00U C00H 111.3(4) . . ?
C00H C00U S03 124.3(4) . . ?
C015 C00V C00G 120.9(5) . . ?
N006 C00W S02 122.5(4) . . ?
N006 C00W C00X 115.8(4) . . ?
C00X C00W S02 121.7(4) . . ?
C00W C00X C00A 111.0(4) . . ?
C01E C00Y C00N 120.2(5) . . ?
C01A C00Z C017 120.9(6) . . ?
C01J C010 C017 119.7(6) . . ?
C00B C011 C00F 119.9(5) . . ?
C00D C012 C00P 117.9(4) . . ?
C00L C013 C014 119.9(5) . . ?
C013 C014 C015 119.4(5) . . ?
C00V C015 C014 120.5(5) . . ?
C00K C016 C00O 110.1(4) . . ?
C00Z C017 C010 119.2(5) . . ?
C00Z C017 C01K 120.2(6) . . ?
C010 C017 C01K 120.5(6) . . ?
C019 C018 C01G 121.3(5) . . ?
C018 C019 C00Q 120.7(5) . . ?
C018 C019 C01B 119.5(5) . . ?
C01B C019 C00Q 119.7(5) . . ?
C00Z C01A C01F 120.2(6) . . ?
C019 C01B C01H 119.5(5) . . ?
C01G C01C C01H 120.5(5) . . ?
C01I C01D C01E 119.9(5) . . ?
C01D C01E C00Y 120.0(6) . . ?
C01A C01F C01J 119.5(6) . . ?
C01C C01G C018 119.4(6) . . ?
C01C C01H C01B 119.8(5) . . ?
C01D C01I C00M 120.3(5) . . ?
C010 C01J C01F 120.4(6) . . ?
N006 C01K C017 111.3(5) . . ?
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
S01 C00O 1.685(5) . ?
S02 C00W 1.678(5) . ?
S03 C00U 1.666(5) . ?
S04 C00P 1.679(5) . ?
N005 C00T 1.463(7) . ?
N005 C00U 1.328(7) . ?
N006 C00W 1.314(6) . ?
N006 C01K 1.472(6) . ?
N007 C00P 1.329(6) . ?
N007 C00S 1.459(6) . ?
N008 C00O 1.302(7) . ?
N008 C00Q 1.461(7) . ?
C009 C00A 1.389(6) . ?
C009 C00D 1.397(6) . ?
C00A C00J 1.388(7) . ?
C00A C00X 1.517(7) . ?
C00B C00K 1.391(7) . ?
C00B C011 1.385(7) . ?
C00C C00E 1.390(7) . ?
C00C C00K 1.390(6) . ?
C00D C00I 1.383(7) . ?
C00D C012 1.506(6) . ?
C00E C00F 1.394(8) . ?
C00E C00H 1.505(7) . ?
C00F C011 1.389(7) . ?
C00G C00L 1.388(7) . ?
C00G C00S 1.515(7) . ?
C00G C00V 1.401(7) . ?
C00H C00U 1.523(7) . ?
C00I C00R 1.402(7) . ?
C00J C00R 1.379(7) . ?
C00K C016 1.523(6) . ?
C00L C013 1.384(7) . ?
C00M C00N 1.387(7) . ?
C00M C01I 1.384(7) . ?
C00N C00T 1.510(6) . ?
C00N C00Y 1.391(8) . ?
C00O C016 1.525(7) . ?
C00P C012 1.518(7) . ?
C00Q C019 1.519(7) . ?
C00V C015 1.367(7) . ?
C00W C00X 1.510(7) . ?
C00Y C01E 1.388(7) . ?
C00Z C017 1.383(8) . ?
C00Z C01A 1.375(8) . ?
C010 C017 1.393(9) . ?
C010 C01J 1.384(8) . ?
C013 C014 1.387(8) . ?
C014 C015 1.388(9) . ?
C017 C01K 1.501(8) . ?
C018 C019 1.382(8) . ?
C018 C01G 1.389(8) . ?
C019 C01B 1.384(7) . ?
C01A C01F 1.379(10) . ?
C01B C01H 1.405(8) . ?
C01C C01G 1.369(9) . ?
C01C C01H 1.392(9) . ?
C01D C01E 1.386(9) . ?
C01D C01I 1.373(9) . ?
C01F C01J 1.389(9) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5610 3699 22664 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4390 3695 22664 nmt 1.0003 -0.0006 0.0000 -0.0007 -0.9998 -0.0001 -0.6968
0.0055 -0.9996
