#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131652.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_7131652
loop_
_publ_author_name
'Leduskrasts, Kaspars'
'Kinens, Artis'
'Suna, Edgars'
_publ_section_title
;
 The emission efficiency of cationic solid state luminophores is directly
 proportional to the intermolecular charge transfer intensity.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6905
_journal_page_last               6908
_journal_paper_doi               10.1039/d3cc01674a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C26 H23 N2, C H3 O3 S'
_chemical_formula_sum            'C27 H26 N2 O3 S'
_chemical_formula_weight         458.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-26
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.733(3)
_cell_angle_beta                 102.111(2)
_cell_angle_gamma                100.527(3)
_cell_formula_units_Z            4
_cell_length_a                   13.3101(3)
_cell_length_b                   13.4723(5)
_cell_length_c                   13.9252(3)
_cell_measurement_reflns_used    18255
_cell_measurement_temperature    150.0(4)
_cell_measurement_theta_max      79.8150
_cell_measurement_theta_min      3.3410
_cell_volume                     2323.26(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9656
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  25.00   0.50    0.37    --  -47.63  85.00 -54.00  166
  2  ω    -13.00  72.00   0.50    0.37    --   47.63 -85.00-174.00  170
  3  ω    -93.00 -68.00   0.50    1.60    --  -91.75  85.00 -54.00   50
  4  ω   -129.00-103.00   0.50    1.60    --  -91.75 -85.00-174.00   52
  5  ω     79.00 130.00   0.50    1.60    --  113.25 -85.00-174.00  102
  6  ω    101.00 157.00   0.50    1.60    --  113.25  85.00 -54.00  112
  7  ω   -119.00 -89.00   0.50    0.37    --  -47.63 -77.00 -60.00   60
  8  ω   -114.00 -88.00   0.50    0.37    --  -47.63 -77.00  60.00   52
  9  ω   -116.00 -88.00   0.50    0.37    --  -47.63-125.00 -90.00   56
 10  ω   -119.00 -88.00   0.50    0.37    --  -47.63 -77.00-120.00   62
 11  ω    -25.00   5.00   0.50    0.37    --   47.63 -19.00-120.00   60
 12  ω    -23.00  42.00   0.50    0.37    --   47.63 -38.00  90.00  130
 13  ω     37.00  95.00   0.50    0.37    --   47.63-125.00 150.00  116
 14  ω    -24.00  38.00   0.50    0.37    --   47.63 -19.00 120.00  124
 15  ω      9.00  39.00   0.50    0.37    --   47.63 -19.00-120.00   60
 16  ω    -55.00 -30.00   0.50    1.60    --  -91.75  45.00 -60.00   50
 17  ω    -43.00 -17.00   0.50    1.60    --  -91.75  30.00  90.00   52
 18  ω    -44.00 -18.00   0.50    1.60    --  -91.75  30.00 120.00   52
 19  ω     43.00 106.00   0.50    1.60    --  113.25-102.00  60.61  126
 20  ω     77.00 131.00   0.50    1.60    --  113.25-152.00-119.93  108
 21  ω     45.00  89.00   0.50    1.60    --  113.25 -77.00 120.00   88
 22  ω    101.00 166.00   0.50    1.60    --  113.25  30.00  30.00  130
 23  ω     70.00 103.00   0.50    1.60    --  113.25 -94.00 120.00   66
 24  ω     42.00 104.00   0.50    1.60    --  113.25-125.00  60.00  124
 25  ω     42.00  68.00   0.50    1.60    --  113.25 -61.00 -30.00   52
 26  ω     66.00 125.00   0.50    1.60    --  113.25-143.00 -52.49  118
 27  ω     43.00  68.00   0.50    1.60    --  113.25 -61.00 120.00   50
 28  ω     47.00 108.00   0.50    1.60    --  113.25-106.00 -19.29  122
 29  ω     43.00 105.00   0.50    1.60    --  113.25 -94.00  90.00  124
 30  ω    103.00 155.00   0.50    1.60    --  113.25  30.00 -60.00  104
 31  ω    102.00 177.00   0.50    1.60    --  113.25  45.00 -60.00  150
 32  ω    114.00 141.00   0.50    1.60    --  113.25  30.00 120.00   54
 33  ω    101.00 176.00   0.50    1.60    --  113.25  45.00-180.00  150
 34  ω     46.00  77.00   0.50    1.60    --  113.25 -77.00 -60.00   62
 35  ω    153.00 178.00   0.50    1.60    --  113.25  77.00  30.00   50
 36  ω     77.00 106.00   0.50    1.60    --  113.25 -94.00  60.00   58
 37  ω    100.00 133.00   0.50    1.60    --  113.25  15.00 120.00   66
 38  ω    153.00 178.00   0.50    1.60    --  113.25  15.00-120.00   50
 39  ω     94.00 127.00   0.50    1.60    --  113.25  77.00  30.00   66
 40  ω    109.00 175.00   0.50    1.60    --  113.25  45.00 120.00  132
 41  ω     53.00 104.00   0.50    1.60    --  113.25 -94.00 -90.00  102
 42  ω    132.00 168.00   0.50    1.60    --  113.25 125.00 120.00   72
 43  ω    148.00 176.00   0.50    1.60    --  113.25  15.00 -90.00   56
 44  ω     55.00  98.00   0.50    1.60    --  113.25 -94.00 -60.00   86
 45  ω     60.00 105.00   0.50    1.60    --  113.25-103.00-152.54   90
 46  ω    118.00 148.00   0.50    1.60    --  113.25  30.00-180.00   60
 47  ω    100.00 135.00   0.50    1.60    --  113.25  15.00 -90.00   70
 48  ω     65.00  96.00   0.50    1.60    --  113.25-125.00-180.00   62
 49  ω    101.00 161.00   0.50    1.60    --  113.25 125.00-180.00  120
 50  ω     75.00 103.00   0.50    1.60    --  113.25 -94.00 -30.00   56
 51  ω     42.00  71.00   0.50    1.60    --  113.25 -77.00-150.00   58
 52  ω     45.00  74.00   0.50    1.60    --  113.25 -77.00  90.00   58
 53  ω     60.00 106.00   0.50    1.60    --  113.25 -94.00   0.00   92
 54  ω     74.00 100.00   0.50    1.60    --  113.25 -94.00  30.00   52
 55  ω     42.00 109.00   0.50    1.60    --  113.25-125.00-120.00  134
 56  ω     71.00  96.00   0.50    1.60    --  113.25-125.00 150.00   50
 57  ω     42.00  67.00   0.50    1.60    --  113.25 -61.00-150.00   50
 58  ω    102.00 175.00   0.50    1.60    --  113.25  45.00   0.00  146
 59  ω     60.00 118.00   0.50    1.60    --  113.25 -88.00-133.11  116
 60  ω    105.00 132.00   0.50    1.60    --  113.25  15.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, 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      -0.0334952000
_diffrn_orient_matrix_UB_12      -0.1194334000
_diffrn_orient_matrix_UB_13      -0.0415004000
_diffrn_orient_matrix_UB_21      -0.0757319000
_diffrn_orient_matrix_UB_22      0.0125149000
_diffrn_orient_matrix_UB_23      -0.0945454000
_diffrn_orient_matrix_UB_31      0.0893235000
_diffrn_orient_matrix_UB_32      0.0044008000
_diffrn_orient_matrix_UB_33      -0.0548236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12221
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         81.47
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.98071
_exptl_absorpt_correction_T_min  0.74473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.3110
_exptl_crystal_description       'Prism '
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.9035
_refine_diff_density_min         -0.6762
_refine_diff_density_rms         0.1551
_refine_ls_d_res_high            0.7795
_refine_ls_d_res_low             13.1779
_refine_ls_goodness_of_fit_ref   1.1020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1020
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1155P)²+8.7604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2850
_refine_ls_wR_factor_ref         0.2908
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                8331
_reflns_number_total             9918
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc01674a2.cif
_cod_data_source_block           KL1421A
_cod_depositor_comments
;
Adding full bibliography for 7131650--7131654.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H52 N4 O6 S2'
_cod_original_formula_weight         917.17
_cod_original_formula_moiety         '2(C26 H23 N2), 2(C H3 O3 S)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2323.25(12)
_cod_database_code               7131652
_chemical_oxdiff_formula         'C108 H104 N8 O12 S4'
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
01c0235166c490b9bdefaf65328e5fa971000371d22
;
_diffrn_oxdiff_digest_hkl
;
015762b69faf85bf42be4b8fe4a0fc6a16d3c6
;
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C66(H66a,H66b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C51(H51), C52(H52),
  C54(H54), C55(H55), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C1A(H1Aa,H1Ab,H1Ac), C73(H73a,H73b,
 H73c), C74(H74a,H74b,H74c), C2A(H2Aa,H2Ab,H2Ac)
;
_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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.546
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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_refinement_flags_posn
C1 C 0.2446(4) 0.4134(4) 0.8540(3) 0.0346(9) Uani 1.000000 .
H1 H 0.3126(4) 0.3992(4) 0.8599(3) 0.0415(11) Uiso 1.000000 R
C2 C 0.2324(4) 0.5131(4) 0.8865(3) 0.0377(10) Uani 1.000000 .
H2 H 0.2938(4) 0.5685(4) 0.9150(3) 0.0452(12) Uiso 1.000000 R
C3 C 0.1330(4) 0.5359(4) 0.8792(4) 0.0381(10) Uani 1.000000 .
C4 C 0.0427(4) 0.4560(4) 0.8407(4) 0.0384(10) Uani 1.000000 .
H4 H -0.0249(4) 0.4705(4) 0.8382(4) 0.0460(12) Uiso 1.000000 R
C4A C 0.0512(4) 0.3541(3) 0.8057(3) 0.0321(9) Uani 1.000000 .
C4B C -0.0239(4) 0.2554(3) 0.7577(3) 0.0328(9) Uani 1.000000 .
C5 C -0.1348(4) 0.2246(4) 0.7330(4) 0.0392(10) Uani 1.000000 .
H5 H -0.1750(4) 0.2745(4) 0.7475(4) 0.0470(12) Uiso 1.000000 R
C6 C -0.1850(4) 0.1210(4) 0.6874(4) 0.0415(11) Uani 1.000000 .
C7 C -0.1248(4) 0.0486(4) 0.6656(4) 0.0437(11) Uani 1.000000 .
H7 H -0.1601(4) -0.0222(4) 0.6340(4) 0.0525(13) Uiso 1.000000 R
C8 C -0.0155(4) 0.0762(4) 0.6883(3) 0.0381(10) Uani 1.000000 .
H8 H 0.0243(4) 0.0261(4) 0.6723(3) 0.0458(12) Uiso 1.000000 R
C8A C 0.0337(4) 0.1801(4) 0.7356(3) 0.0331(9) Uani 1.000000 .
N9 N 0.1415(3) 0.2289(3) 0.7689(3) 0.0335(8) Uani 1.000000 .
C9A C 0.1527(4) 0.3345(4) 0.8120(3) 0.0323(9) Uani 1.000000 .
C10 C 0.2285(3) 0.1827(3) 0.7586(3) 0.0311(9) Uani 1.000000 .
C11 C 0.2629(3) 0.1745(3) 0.6700(3) 0.0285(8) Uani 1.000000 .
C12 C 0.3485(4) 0.1298(3) 0.6627(3) 0.0329(9) Uani 1.000000 .
H12 H 0.3720(4) 0.1221(3) 0.6023(3) 0.0395(11) Uiso 1.000000 R
C13 C 0.3996(4) 0.0964(3) 0.7439(4) 0.0366(10) Uani 1.000000 .
H13 H 0.4576(4) 0.0656(3) 0.7384(4) 0.0439(11) Uiso 1.000000 R
C14 C 0.3668(4) 0.1075(4) 0.8316(4) 0.0420(11) Uani 1.000000 .
H14 H 0.4031(4) 0.0861(4) 0.8872(4) 0.0504(13) Uiso 1.000000 R
C15 C 0.2809(4) 0.1499(4) 0.8390(4) 0.0415(11) Uani 1.000000 .
H15 H 0.2577(4) 0.1567(4) 0.8996(4) 0.0499(13) Uiso 1.000000 R
C16 C 0.2101(4) 0.2131(3) 0.5829(3) 0.0308(9) Uani 1.000000 .
H16a H 0.2337(4) 0.1856(3) 0.5221(3) 0.0370(10) Uiso 1.000000 R
H16b H 0.1326(4) 0.1860(3) 0.5672(3) 0.0370(10) Uiso 1.000000 R
N17 N 0.2350(3) 0.3306(3) 0.6063(2) 0.0291(7) Uani 1.000000 .
C18 C 0.3375(4) 0.3821(4) 0.6260(3) 0.0340(9) Uani 1.000000 .
H18 H 0.3916(4) 0.3447(4) 0.6280(3) 0.0408(11) Uiso 1.000000 R
C19 C 0.3624(4) 0.4881(4) 0.6430(4) 0.0395(10) Uani 1.000000 .
H19 H 0.4339(4) 0.5248(4) 0.6564(4) 0.0474(12) Uiso 1.000000 R
C20 C 0.2823(4) 0.5427(4) 0.6408(4) 0.0431(11) Uani 1.000000 .
H20 H 0.2991(4) 0.6166(4) 0.6531(4) 0.0517(14) Uiso 1.000000 R
C21 C 0.1801(4) 0.4887(4) 0.6209(3) 0.0407(11) Uani 1.000000 .
H21 H 0.1249(4) 0.5248(4) 0.6187(3) 0.0488(13) Uiso 1.000000 R
C22 C 0.1568(4) 0.3810(4) 0.6039(3) 0.0338(9) Uani 1.000000 .
H22 H 0.0857(4) 0.3431(4) 0.5906(3) 0.0405(11) Uiso 1.000000 R
C23 C 0.1259(5) 0.6479(4) 0.9142(5) 0.0522(13) Uani 1.000000 .
H23a H 0.1876(19) 0.6856(10) 0.970(2) 0.078(2) Uiso 1.000000 GR
H23b H 0.124(4) 0.6813(11) 0.8578(11) 0.078(2) Uiso 1.000000 GR
H23c H 0.0613(19) 0.6492(4) 0.937(3) 0.078(2) Uiso 1.000000 GR
C24 C -0.3044(5) 0.0862(5) 0.6617(6) 0.0612(16) Uani 1.000000 .
H24a H -0.3255(5) 0.059(4) 0.7163(19) 0.092(2) Uiso 1.000000 GR
H24b H -0.3353(5) 0.1458(10) 0.654(4) 0.092(2) Uiso 1.000000 GR
H24c H -0.3296(6) 0.032(3) 0.598(2) 0.092(2) Uiso 1.000000 GR
C1A C -0.1838(5) 0.1168(5) 0.4036(7) 0.0688(19) Uani 1.000000 .
H1Aa H -0.184(3) 0.0656(14) 0.343(2) 0.103(3) Uiso 1.000000 GR
H1Ab H -0.161(3) 0.091(2) 0.464(2) 0.103(3) Uiso 1.000000 GR
H1Ac H -0.2553(9) 0.1277(10) 0.399(4) 0.103(3) Uiso 1.000000 GR
S1A S -0.09498(8) 0.23702(8) 0.41442(8) 0.0338(3) Uani 1.000000 .
O1A O 0.0055(3) 0.2089(3) 0.4186(3) 0.0419(8) Uani 1.000000 .
O2A O -0.0947(4) 0.3083(4) 0.5063(3) 0.0640(12) Uani 1.000000 .
O3A O -0.1328(3) 0.2707(3) 0.3238(3) 0.0548(10) Uani 1.000000 .
C51 C 0.6681(4) 0.8863(4) 0.8914(3) 0.0367(10) Uani 1.000000 .
H51 H 0.7271(4) 0.9411(4) 0.8975(3) 0.0441(12) Uiso 1.000000 R
C52 C 0.5673(4) 0.9036(4) 0.8836(4) 0.0420(11) Uani 1.000000 .
H52 H 0.5581(4) 0.9720(4) 0.8848(4) 0.0504(13) Uiso 1.000000 R
C53 C 0.4780(4) 0.8236(4) 0.8738(4) 0.0444(11) Uani 1.000000 .
C54 C 0.4911(4) 0.7236(4) 0.8700(4) 0.0405(10) Uani 1.000000 .
H54 H 0.4314(4) 0.6686(4) 0.8614(4) 0.0486(13) Uiso 1.000000 R
C54A C 0.5912(4) 0.7024(4) 0.8786(3) 0.0351(9) Uani 1.000000 .
C54B C 0.6303(4) 0.6094(4) 0.8785(3) 0.0355(9) Uani 1.000000 .
C55 C 0.5826(4) 0.5048(4) 0.8653(4) 0.0415(11) Uani 1.000000 .
H55 H 0.5085(4) 0.4842(4) 0.8570(4) 0.0498(13) Uiso 1.000000 R
C56 C 0.6424(4) 0.4305(4) 0.8641(4) 0.0430(11) Uani 1.000000 .
C57 C 0.7525(4) 0.4643(4) 0.8795(3) 0.0405(11) Uani 1.000000 .
H57 H 0.7940(4) 0.4139(4) 0.8792(3) 0.0486(13) Uiso 1.000000 R
C58 C 0.8024(4) 0.5668(4) 0.8948(3) 0.0361(9) Uani 1.000000 .
H58 H 0.8769(4) 0.5877(4) 0.9064(3) 0.0433(11) Uiso 1.000000 R
C58A C 0.7400(4) 0.6393(4) 0.8927(3) 0.0328(9) Uani 1.000000 .
N59 N 0.7697(3) 0.7458(3) 0.8993(3) 0.0321(8) Uani 1.000000 .
C59A C 0.6792(3) 0.7849(4) 0.8899(3) 0.0317(9) Uani 1.000000 .
C60 C 0.8761(3) 0.8013(3) 0.9121(3) 0.0280(8) Uani 1.000000 .
C61 C 0.9104(3) 0.8180(3) 0.8280(3) 0.0282(8) Uani 1.000000 .
C62 C 1.0153(4) 0.8697(3) 0.8427(3) 0.0328(9) Uani 1.000000 .
H62 H 1.0401(4) 0.8822(3) 0.7861(3) 0.0393(11) Uiso 1.000000 R
C63 C 1.0838(4) 0.9031(4) 0.9385(4) 0.0365(10) Uani 1.000000 .
H63 H 1.1550(4) 0.9385(4) 0.9474(4) 0.0438(11) Uiso 1.000000 R
C64 C 1.0484(4) 0.8850(4) 1.0220(3) 0.0368(10) Uani 1.000000 .
H64 H 1.0955(4) 0.9073(4) 1.0879(3) 0.0441(12) Uiso 1.000000 R
C65 C 0.9449(4) 0.8345(4) 1.0086(3) 0.0351(9) Uani 1.000000 .
H65 H 0.9204(4) 0.8222(4) 1.0654(3) 0.0422(11) Uiso 1.000000 R
C66 C 0.8377(3) 0.7806(3) 0.7225(3) 0.0306(8) Uani 1.000000 .
H66a H 0.7720(3) 0.8051(3) 0.7222(3) 0.0367(10) Uiso 1.000000 R
H66b H 0.8723(3) 0.8111(3) 0.6753(3) 0.0367(10) Uiso 1.000000 R
N67 N 0.8105(3) 0.6643(3) 0.6863(2) 0.0289(7) Uani 1.000000 .
C68 C 0.8891(3) 0.6142(3) 0.6783(3) 0.0314(9) Uani 1.000000 .
H68 H 0.9606(3) 0.6528(3) 0.6984(3) 0.0377(10) Uiso 1.000000 R
C69 C 0.8658(4) 0.5079(4) 0.6413(3) 0.0382(10) Uani 1.000000 .
H69 H 0.9205(4) 0.4727(4) 0.6342(3) 0.0458(12) Uiso 1.000000 R
C70 C 0.7611(4) 0.4526(4) 0.6145(3) 0.0404(11) Uani 1.000000 .
H70 H 0.7438(4) 0.3787(4) 0.5908(3) 0.0485(13) Uiso 1.000000 R
C71 C 0.6827(4) 0.5049(4) 0.6222(3) 0.0413(11) Uani 1.000000 .
H71 H 0.6108(4) 0.4675(4) 0.6022(3) 0.0496(13) Uiso 1.000000 R
C72 C 0.7088(4) 0.6122(4) 0.6592(3) 0.0336(9) Uani 1.000000 .
H72 H 0.6550(4) 0.6487(4) 0.6655(3) 0.0403(11) Uiso 1.000000 R
C73 C 0.3699(5) 0.8455(5) 0.8661(5) 0.0594(15) Uani 1.000000 .
H73a H 0.3376(17) 0.845(4) 0.7958(9) 0.089(2) Uiso 1.000000 GR
H73b H 0.3253(13) 0.792(2) 0.887(4) 0.089(2) Uiso 1.000000 GR
H73c H 0.3764(6) 0.9142(18) 0.910(3) 0.089(2) Uiso 1.000000 GR
C74 C 0.5918(6) 0.3175(4) 0.8468(5) 0.0596(16) Uani 1.000000 .
H74a H 0.525(2) 0.3107(4) 0.866(4) 0.089(2) Uiso 1.000000 GR
H74b H 0.579(4) 0.2824(9) 0.7749(8) 0.089(2) Uiso 1.000000 GR
H74c H 0.6390(18) 0.2854(10) 0.888(3) 0.089(2) Uiso 1.000000 GR
C2A C 0.4602(6) 0.8476(6) 0.5938(6) 0.075(2) Uani 1.000000 .
H2Aa H 0.489(4) 0.866(4) 0.6676(7) 0.112(3) Uiso 1.000000 GR
H2Ab H 0.474(4) 0.9099(19) 0.568(4) 0.112(3) Uiso 1.000000 GR
H2Ac H 0.3837(8) 0.8187(18) 0.577(4) 0.112(3) Uiso 1.000000 GR
S2A S 0.52088(8) 0.75425(8) 0.53768(8) 0.0317(3) Uani 1.000000 .
O4A O 0.6330(2) 0.8016(3) 0.5668(2) 0.0381(7) Uani 1.000000 .
O5A O 0.4752(3) 0.7318(3) 0.4296(3) 0.0449(8) Uani 1.000000 .
O6A O 0.4954(3) 0.6650(3) 0.5789(3) 0.0550(10) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C9A C1 C2 117.0(4) . . ?
C3 C2 C1 122.5(4) . . ?
C4 C3 C2 119.7(4) . . ?
C23 C3 C2 119.4(5) . . ?
C23 C3 C4 120.9(5) . . ?
C4A C4 C3 119.7(5) . . ?
C4B C4A C4 134.4(4) . . ?
C9A C4A C4 119.0(4) . . ?
C9A C4A C4B 106.6(4) . . ?
C5 C4B C4A 133.4(4) . . ?
C8A C4B C4A 107.5(4) . . ?
C8A C4B C5 119.1(4) . . ?
C6 C5 C4B 119.6(4) . . ?
C7 C6 C5 119.6(5) . . ?
C24 C6 C5 120.3(5) . . ?
C24 C6 C7 120.1(5) . . ?
C8 C7 C6 122.4(5) . . ?
C8A C8 C7 117.3(4) . . ?
C8 C8A C4B 122.1(4) . . ?
N9 C8A C4B 108.3(4) . . ?
N9 C8A C8 129.6(4) . . ?
C9A N9 C8A 108.8(4) . . ?
C10 N9 C8A 127.4(4) . . ?
C10 N9 C9A 123.7(4) . . ?
C4A C9A C1 122.0(4) . . ?
N9 C9A C1 129.2(4) . . ?
N9 C9A C4A 108.7(4) . . ?
C11 C10 N9 120.3(4) . . ?
C15 C10 N9 119.4(4) . . ?
C15 C10 C11 120.3(4) . . ?
C12 C11 C10 118.9(4) . . ?
C16 C11 C10 121.5(4) . . ?
C16 C11 C12 119.6(4) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 120.5(4) . . ?
C15 C14 C13 120.0(4) . . ?
C14 C15 C10 120.2(4) . . ?
N17 C16 C11 112.1(3) . . ?
C18 N17 C16 117.9(4) . . ?
C22 N17 C16 120.2(4) . . ?
C22 N17 C18 121.8(4) . . ?
C19 C18 N17 119.5(4) . . ?
C20 C19 C18 119.9(5) . . ?
C21 C20 C19 119.2(5) . . ?
C22 C21 C20 119.8(5) . . ?
C21 C22 N17 119.8(4) . . ?
O1A S1A C1A 103.4(3) . . ?
O2A S1A C1A 107.7(3) . . ?
O2A S1A O1A 112.4(2) . . ?
O3A S1A C1A 106.5(3) . . ?
O3A S1A O1A 112.6(2) . . ?
O3A S1A O2A 113.5(3) . . ?
C59A C51 C52 117.2(4) . . ?
C53 C52 C51 122.8(5) . . ?
C54 C53 C52 118.6(5) . . ?
C73 C53 C52 121.3(5) . . ?
C73 C53 C54 120.1(5) . . ?
C54A C54 C53 120.8(5) . . ?
C54B C54A C54 134.0(4) . . ?
C59A C54A C54 119.0(4) . . ?
C59A C54A C54B 107.0(4) . . ?
C55 C54B C54A 134.1(5) . . ?
C58A C54B C54A 106.7(4) . . ?
C58A C54B C55 119.2(5) . . ?
C56 C55 C54B 120.6(5) . . ?
C57 C56 C55 118.1(4) . . ?
C74 C56 C55 121.2(5) . . ?
C74 C56 C57 120.7(5) . . ?
C58 C57 C56 122.8(5) . . ?
C58A C58 C57 117.8(5) . . ?
C58 C58A C54B 121.4(4) . . ?
N59 C58A C54B 109.4(4) . . ?
N59 C58A C58 129.1(4) . . ?
C59A N59 C58A 108.2(4) . . ?
C60 N59 C58A 123.9(4) . . ?
C60 N59 C59A 127.8(4) . . ?
C54A C59A C51 121.6(4) . . ?
N59 C59A C51 129.7(4) . . ?
N59 C59A C54A 108.6(4) . . ?
C61 C60 N59 119.8(4) . . ?
C65 C60 N59 119.4(4) . . ?
C65 C60 C61 120.8(4) . . ?
C62 C61 C60 118.4(4) . . ?
C66 C61 C60 121.6(4) . . ?
C66 C61 C62 120.0(4) . . ?
C63 C62 C61 120.9(4) . . ?
C64 C63 C62 120.0(4) . . ?
C65 C64 C63 119.6(4) . . ?
C64 C65 C60 120.2(4) . . ?
N67 C66 C61 111.8(3) . . ?
C68 N67 C66 119.1(4) . . ?
C72 N67 C66 119.4(4) . . ?
C72 N67 C68 121.4(4) . . ?
C69 C68 N67 120.2(4) . . ?
C70 C69 C68 119.1(5) . . ?
C71 C70 C69 119.8(5) . . ?
C72 C71 C70 119.7(5) . . ?
C71 C72 N67 119.7(4) . . ?
O4A S2A C2A 106.4(3) . . ?
O5A S2A C2A 105.8(3) . . ?
O5A S2A O4A 112.9(2) . . ?
O6A S2A C2A 105.8(4) . . ?
O6A S2A O4A 112.4(2) . . ?
O6A S2A O5A 112.8(2) . . ?
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
C1 C2 1.378(7) . ?
C1 C9A 1.393(7) . ?
C2 C3 1.399(7) . ?
C3 C4 1.383(7) . ?
C3 C23 1.515(7) . ?
C4 C4A 1.393(6) . ?
C4A C4B 1.446(6) . ?
C4A C9A 1.411(6) . ?
C4B C5 1.404(7) . ?
C4B C8A 1.404(6) . ?
C5 C6 1.385(7) . ?
C6 C7 1.399(7) . ?
C6 C24 1.514(8) . ?
C7 C8 1.384(7) . ?
C8 C8A 1.389(7) . ?
C8A N9 1.399(6) . ?
N9 C9A 1.394(6) . ?
N9 C10 1.431(5) . ?
C10 C11 1.393(6) . ?
C10 C15 1.386(6) . ?
C11 C12 1.396(6) . ?
C11 C16 1.506(6) . ?
C12 C13 1.392(6) . ?
C13 C14 1.370(7) . ?
C14 C15 1.382(7) . ?
C16 N17 1.508(5) . ?
N17 C18 1.356(6) . ?
N17 C22 1.341(6) . ?
C18 C19 1.364(7) . ?
C19 C20 1.400(8) . ?
C20 C21 1.362(8) . ?
C21 C22 1.387(7) . ?
C1A S1A 1.780(6) . ?
S1A O1A 1.448(3) . ?
S1A O2A 1.433(4) . ?
S1A O3A 1.450(4) . ?
C51 C52 1.389(7) . ?
C51 C59A 1.397(7) . ?
C52 C53 1.414(7) . ?
C53 C54 1.381(8) . ?
C53 C73 1.507(8) . ?
C54 C54A 1.400(7) . ?
C54A C54B 1.441(7) . ?
C54A C59A 1.416(6) . ?
C54B C55 1.393(6) . ?
C54B C58A 1.402(6) . ?
C55 C56 1.388(8) . ?
C56 C57 1.410(8) . ?
C56 C74 1.495(7) . ?
C57 C58 1.370(7) . ?
C58 C58A 1.393(7) . ?
C58A N59 1.396(6) . ?
N59 C59A 1.392(6) . ?
N59 C60 1.432(5) . ?
C60 C61 1.387(6) . ?
C60 C65 1.391(6) . ?
C61 C62 1.394(6) . ?
C61 C66 1.507(5) . ?
C62 C63 1.381(6) . ?
C63 C64 1.391(7) . ?
C64 C65 1.376(7) . ?
C66 N67 1.495(5) . ?
N67 C68 1.356(6) . ?
N67 C72 1.341(6) . ?
C68 C69 1.372(6) . ?
C69 C70 1.387(7) . ?
C70 C71 1.371(8) . ?
C71 C72 1.384(7) . ?
C2A S2A 1.756(6) . ?
S2A O4A 1.446(3) . ?
S2A O5A 1.446(3) . ?
S2A O6A 1.450(4) . ?
