#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:13:43 +0200 (mar 06 de oct de 2020) $
#$Revision: 257251 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/70/7127076.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_7127076
loop_
_publ_author_name
'Xu, Fen'
'Song, Yuan-Yuan'
'Zhu, Wen-Jing'
'Liu, Chun-Sen'
'Lu, Ya-Zhou'
'Du, Miao'
_publ_section_title
;
 Rhodium-catalyzed multiple C-H activation/highly meta-selective
 C-H amination between amidines and alkynes.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11227
_journal_page_last               11230
_journal_paper_doi               10.1039/d0cc04885b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.22(C50 H32 N4 S2)'
_chemical_formula_sum            'C11.11 H7.11 N0.89 S0.44'
_chemical_formula_weight         167.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-26 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                102.279(2)
_cell_angle_beta                 99.940(2)
_cell_angle_gamma                97.712(2)
_cell_formula_units_Z            9
_cell_length_a                   9.8941(3)
_cell_length_b                   13.9468(4)
_cell_length_c                   16.4764(5)
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      73.3570
_cell_measurement_theta_min      4.7900
_cell_volume                     2153.46(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    5.55    --  -40.80  38.00  30.00   98
  2  ω    -64.00  32.00   1.00    5.55    --  -40.80  57.00-120.00   96
  3  ω     48.00  80.00   1.00    5.55    --   40.80 -99.00   0.00   32
  4  ω     30.00  60.00   1.00    5.55    --   40.80-122.00 -56.00   30
  5  ω     91.00 133.00   1.00   22.20    --  107.14 -61.00  60.00   42
  6  ω     66.00 106.00   1.00   22.20    --  107.14 -95.00 -60.00   40
  7  ω     73.00 115.00   1.00   22.20    --  107.14-125.00-120.00   42
  8  ω     50.00 135.00   1.00   22.20    --  107.14 -61.00 -60.00   85
  9  ω    118.00 177.00   1.00   22.20    --  107.14   0.00-180.00   59
 10  ω    113.00 177.00   1.00   22.20    --  107.14  77.00 -90.00   64
 11  ω    131.00 177.00   1.00   22.20    --  107.14 125.00-120.00   46
 12  ω     82.00 177.00   1.00   22.20    --  107.14  45.00  30.00   95
 13  ω     79.00 128.00   1.00   22.20    --  107.14  61.00  90.00   49
 14  ω     57.00 105.00   1.00   22.20    --  107.14 -95.00  60.00   48
 15  ω     37.00  64.00   1.00   22.20    --  107.14-125.00-120.00   27
 16  ω     33.00 114.00   1.00   22.20    --  107.14 -77.00-150.00   81
 17  ω     37.00 127.00   1.00   22.20    --  107.14 -30.00-150.00   90
 18  ω     34.00  60.00   1.00   22.20    --  107.14   0.00-180.00   26
 19  ω   -108.00 -16.00   1.00    5.55    --  -40.80 -57.00  90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0477738000
_diffrn_orient_matrix_UB_12      -0.0020581000
_diffrn_orient_matrix_UB_13      0.0935985000
_diffrn_orient_matrix_UB_21      -0.0139047000
_diffrn_orient_matrix_UB_22      -0.1142559000
_diffrn_orient_matrix_UB_23      -0.0265044000
_diffrn_orient_matrix_UB_31      0.1527303000
_diffrn_orient_matrix_UB_32      0.0116939000
_diffrn_orient_matrix_UB_33      -0.0103163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.657
_diffrn_reflns_theta_min         3.778
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1664P)²+0.0897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7084
_reflns_number_total             8422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04885b2.cif
_cod_data_source_block           syy-20181109-a-882
_cod_depositor_comments
'Adding full bibliography for 7127071--7127077.cif.'
_cod_database_code               7127076
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_usercomment     'C H O N F'
_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.
;
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.711
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C42(H42), C43(H43), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C54(H54)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
C5 C 0.3531(2) 0.08690(14) 0.80087(13) 0.0477(4) Uani 1 1 d . . . . .
C6 C 0.4278(2) 0.00951(16) 0.81220(14) 0.0532(5) Uani 1 1 d . . . . .
H6 H 0.463576 0.004368 0.866826 0.064 Uiso 1 1 calc R . . . .
C7 C 0.3462(2) -0.06325(15) 0.52835(14) 0.0476(4) Uani 1 1 d . . . . .
C8 C 0.3269(2) -0.08876(16) 0.43811(14) 0.0507(5) Uani 1 1 d . . . . .
C9 C 0.2643(2) -0.03174(16) 0.38920(14) 0.0520(5) Uani 1 1 d . . . . .
C10 C 0.2559(3) -0.0730(2) 0.30078(15) 0.0643(6) Uani 1 1 d . . . . .
H10 H 0.215843 -0.045337 0.257888 0.077 Uiso 1 1 calc R . . . .
C11 C 0.3122(3) -0.1561(2) 0.28644(17) 0.0695(7) Uani 1 1 d . . . . .
H11 H 0.316048 -0.191697 0.232572 0.083 Uiso 1 1 calc R . . . .
C12 C 0.2171(2) 0.05630(16) 0.42893(13) 0.0499(4) Uani 1 1 d . . . . .
C13 C 0.1534(3) 0.11902(17) 0.37535(13) 0.0551(5) Uani 1 1 d . . . . .
C14 C 0.0116(3) 0.1141(3) 0.3556(3) 0.0883(10) Uani 1 1 d . . . . .
H14 H -0.046029 0.072514 0.377536 0.106 Uiso 1 1 calc R . . . .
C15 C -0.0468(4) 0.1699(3) 0.3037(3) 0.1068(14) Uani 1 1 d . . . . .
H15 H -0.143133 0.164130 0.289360 0.128 Uiso 1 1 calc R . . . .
C16 C 0.0375(4) 0.2339(3) 0.2733(2) 0.0960(11) Uani 1 1 d . . . . .
H16 H -0.001356 0.272338 0.238962 0.115 Uiso 1 1 calc R . . . .
C17 C 0.1795(4) 0.2408(3) 0.2937(3) 0.0965(11) Uani 1 1 d . . . . .
H17 H 0.237121 0.284730 0.273783 0.116 Uiso 1 1 calc R . . . .
C18 C 0.2374(3) 0.1823(2) 0.3443(2) 0.0766(8) Uani 1 1 d . . . . .
H18 H 0.333628 0.186290 0.357122 0.092 Uiso 1 1 calc R . . . .
C19 C 0.2322(2) 0.08139(14) 0.51520(13) 0.0457(4) Uani 1 1 d . . . . .
C20 C 0.1869(2) 0.17080(15) 0.56211(12) 0.0461(4) Uani 1 1 d . . . . .
C21 C 0.2724(3) 0.26284(17) 0.58241(17) 0.0612(6) Uani 1 1 d . . . . .
H21 H 0.355626 0.269758 0.563510 0.073 Uiso 1 1 calc R . . . .
C22 C 0.2347(4) 0.3446(2) 0.6306(2) 0.0794(8) Uani 1 1 d . . . . .
H22 H 0.293261 0.406268 0.644540 0.095 Uiso 1 1 calc R . . . .
C23 C 0.1108(3) 0.3354(2) 0.6584(2) 0.0760(7) Uani 1 1 d . . . . .
H23 H 0.086313 0.390620 0.691452 0.091 Uiso 1 1 calc R . . . .
C24 C 0.0242(3) 0.2450(2) 0.6370(2) 0.0747(7) Uani 1 1 d . . . . .
H24 H -0.060132 0.238776 0.654759 0.090 Uiso 1 1 calc R . . . .
C25 C 0.0615(3) 0.16274(19) 0.58903(19) 0.0643(6) Uani 1 1 d . . . . .
H25 H 0.002076 0.101391 0.574653 0.077 Uiso 1 1 calc R . . . .
C26 C 0.4271(2) 0.40321(15) 0.85928(12) 0.0494(4) Uani 1 1 d . . . . .
C27 C 0.5557(2) 0.45333(15) 0.84008(13) 0.0509(5) Uani 1 1 d . . . . .
C28 C 0.6322(3) 0.54379(18) 0.89187(16) 0.0635(6) Uani 1 1 d . . . . .
H28 H 0.600813 0.575411 0.938873 0.076 Uiso 1 1 calc R . . . .
C29 C 0.7543(3) 0.5865(2) 0.8735(2) 0.0769(7) Uani 1 1 d . . . . .
H29 H 0.804691 0.646734 0.908126 0.092 Uiso 1 1 calc R . . . .
C30 C 0.8016(3) 0.5399(2) 0.8038(2) 0.0796(8) Uani 1 1 d . . . . .
H30 H 0.883698 0.568664 0.791495 0.095 Uiso 1 1 calc R . . . .
C31 C 0.7275(4) 0.4516(3) 0.7530(2) 0.0840(9) Uani 1 1 d . . . . .
H31 H 0.759270 0.420531 0.705992 0.101 Uiso 1 1 calc R . . . .
C32 C 0.6052(3) 0.40749(19) 0.77089(18) 0.0674(6) Uani 1 1 d . . . . .
H32 H 0.556309 0.346886 0.736162 0.081 Uiso 1 1 calc R . . . .
C33 C 0.3162(3) 0.55856(16) 0.87843(16) 0.0577(5) Uani 1 1 d . . . . .
C34 C 0.3240(3) 0.5942(2) 0.80627(18) 0.0721(7) Uani 1 1 d . . . . .
H34 H 0.332284 0.550972 0.756646 0.086 Uiso 1 1 calc R . . . .
C35 C 0.3195(4) 0.6933(2) 0.8077(2) 0.0864(9) Uani 1 1 d . . . . .
H35 H 0.324408 0.716048 0.759019 0.104 Uiso 1 1 calc R . . . .
C36 C 0.3079(4) 0.7580(2) 0.8803(3) 0.0866(9) Uani 1 1 d . . . . .
H36 H 0.303600 0.824301 0.880530 0.104 Uiso 1 1 calc R . . . .
C37 C 0.3025(4) 0.7249(2) 0.9529(3) 0.0867(9) Uani 1 1 d . . . . .
H37 H 0.296642 0.769199 1.002505 0.104 Uiso 1 1 calc R . . . .
C38 C 0.3059(3) 0.62513(19) 0.95217(19) 0.0696(7) Uani 1 1 d . . . . .
H38 H 0.301210 0.602957 1.001174 0.083 Uiso 1 1 calc R . . . .
C39 C 0.3181(3) 0.45167(16) 0.87772(13) 0.0523(5) Uani 1 1 d . . . . .
C40 C 0.2005(3) 0.39362(17) 0.89238(14) 0.0558(5) Uani 1 1 d . . . . .
C41 C 0.2019(2) 0.29277(16) 0.89094(14) 0.0535(5) Uani 1 1 d . . . . .
C42 C -0.0219(3) 0.3422(3) 0.9092(3) 0.0852(9) Uani 1 1 d . . . . .
H42 H -0.112582 0.346800 0.915538 0.102 Uiso 1 1 calc R . . . .
C43 C 0.0686(3) 0.4197(2) 0.9034(2) 0.0728(7) Uani 1 1 d . . . . .
H43 H 0.048094 0.483295 0.906280 0.087 Uiso 1 1 calc R . . . .
C44 C 0.3188(2) 0.25122(15) 0.87424(12) 0.0491(4) Uani 1 1 d . . . . .
C45 C 0.3308(3) 0.1650(2) 1.02263(16) 0.0718(7) Uani 1 1 d . . . . .
H45 H 0.389323 0.226602 1.035318 0.086 Uiso 1 1 calc R . . . .
C46 C 0.2840(3) 0.11038(17) 0.93884(14) 0.0551(5) Uani 1 1 d . . . . .
C47 C 0.1980(3) 0.0176(2) 0.9213(2) 0.0715(7) Uani 1 1 d . . . . .
H47 H 0.164417 -0.018845 0.865494 0.086 Uiso 1 1 calc R . . . .
C48 C 0.1629(4) -0.0200(3) 0.9883(3) 0.0993(13) Uani 1 1 d . . . . .
H48 H 0.108427 -0.082964 0.977130 0.119 Uiso 1 1 calc R . . . .
C49 C 0.2078(5) 0.0348(4) 1.0705(3) 0.1132(16) Uani 1 1 d . . . . .
H49 H 0.182949 0.009629 1.114808 0.136 Uiso 1 1 calc R . . . .
C50 C 0.2887(5) 0.1260(4) 1.0870(2) 0.1025(13) Uani 1 1 d . . . . .
H50 H 0.316717 0.163514 1.142794 0.123 Uiso 1 1 calc R . . . .
C51 C 0.4482(3) -0.05866(17) 0.74306(15) 0.0553(5) Uani 1 1 d . . . . .
H51 H 0.494609 -0.110804 0.750844 0.066 Uiso 1 1 calc R . . . .
C52 C 0.3982(2) -0.04810(15) 0.66141(14) 0.0484(4) Uani 1 1 d . . . . .
C53 C 0.3289(2) 0.03190(14) 0.65136(12) 0.0443(4) Uani 1 1 d . . . . .
C54 C 0.3045(2) 0.09993(14) 0.72069(13) 0.0464(4) Uani 1 1 d . . . . .
H54 H 0.257506 0.151860 0.713172 0.056 Uiso 1 1 calc R . . . .
N1 N 0.4072(2) -0.10624(14) 0.58449(12) 0.0526(4) Uani 1 1 d . . . . .
N2 N 0.29539(17) 0.02197(12) 0.56378(10) 0.0448(4) Uani 1 1 d . . . . .
N3 N 0.3241(2) 0.15031(13) 0.87296(12) 0.0545(4) Uani 1 1 d . . . . .
N4 N 0.4267(2) 0.30482(12) 0.85757(11) 0.0494(4) Uani 1 1 d . . . . .
S1 S 0.37647(7) -0.18968(4) 0.37859(4) 0.0619(2) Uani 1 1 d . . . . .
S2 S 0.04431(7) 0.23292(5) 0.90393(5) 0.0744(2) Uani 1 1 d . . . . .
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
C6 C5 N3 119.20(19) . . ?
C54 C5 C6 121.15(19) . . ?
C54 C5 N3 119.62(18) . . ?
C5 C6 H6 119.6 . . ?
C51 C6 C5 120.8(2) . . ?
C51 C6 H6 119.6 . . ?
N1 C7 C8 129.84(19) . . ?
N1 C7 N2 114.13(18) . . ?
N2 C7 C8 116.02(19) . . ?
C7 C8 S1 125.66(18) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 S1 112.73(17) . . ?
C8 C9 C10 111.1(2) . . ?
C8 C9 C12 120.1(2) . . ?
C10 C9 C12 128.8(2) . . ?
C9 C10 H10 123.7 . . ?
C11 C10 C9 112.7(2) . . ?
C11 C10 H10 123.7 . . ?
C10 C11 H11 123.6 . . ?
C10 C11 S1 112.88(19) . . ?
S1 C11 H11 123.6 . . ?
C9 C12 C13 119.52(19) . . ?
C19 C12 C9 119.4(2) . . ?
C19 C12 C13 121.1(2) . . ?
C14 C13 C12 121.5(2) . . ?
C18 C13 C12 119.6(2) . . ?
C18 C13 C14 119.0(2) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C12 C19 C20 123.43(19) . . ?
C12 C19 N2 119.57(19) . . ?
N2 C19 C20 117.00(17) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 C25 118.9(2) . . ?
C25 C20 C19 120.93(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C39 C26 C27 123.40(18) . . ?
N4 C26 C27 113.34(19) . . ?
N4 C26 C39 123.3(2) . . ?
C28 C27 C26 122.0(2) . . ?
C32 C27 C26 119.3(2) . . ?
C32 C27 C28 118.7(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.3(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C39 121.4(2) . . ?
C38 C33 C34 118.5(2) . . ?
C38 C33 C39 120.1(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.3(3) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C26 C39 C33 123.8(2) . . ?
C26 C39 C40 117.04(19) . . ?
C40 C39 C33 119.1(2) . . ?
C39 C40 C43 129.5(2) . . ?
C41 C40 C39 119.0(2) . . ?
C41 C40 C43 111.3(2) . . ?
C40 C41 C44 119.7(2) . . ?
C40 C41 S2 111.84(18) . . ?
C44 C41 S2 128.26(17) . . ?
C43 C42 H42 122.9 . . ?
C43 C42 S2 114.2(2) . . ?
S2 C42 H42 122.9 . . ?
C40 C43 H43 123.8 . . ?
C42 C43 C40 112.5(3) . . ?
C42 C43 H43 123.8 . . ?
C41 C44 N3 121.2(2) . . ?
N4 C44 C41 121.12(18) . . ?
N4 C44 N3 117.7(2) . . ?
C46 C45 H45 120.5 . . ?
C50 C45 H45 120.5 . . ?
C50 C45 C46 118.9(3) . . ?
C45 C46 C47 119.6(2) . . ?
C45 C46 N3 119.3(2) . . ?
C47 C46 N3 121.1(2) . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 119.1 . . ?
C49 C50 C45 121.7(4) . . ?
C49 C50 H50 119.1 . . ?
C6 C51 H51 120.5 . . ?
C6 C51 C52 119.08(19) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 C53 119.34(19) . . ?
N1 C52 C51 128.89(19) . . ?
N1 C52 C53 111.77(18) . . ?
C54 C53 C52 122.13(18) . . ?
N2 C53 C52 104.90(17) . . ?
N2 C53 C54 132.97(18) . . ?
C5 C54 C53 117.40(18) . . ?
C5 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?
C7 N1 C52 104.23(17) . . ?
C19 N2 C7 123.27(17) . . ?
C53 N2 C7 104.97(16) . . ?
C53 N2 C19 131.69(17) . . ?
C44 N3 C5 119.88(16) . . ?
C44 N3 C46 119.48(18) . . ?
C46 N3 C5 120.20(17) . . ?
C44 N4 C26 119.76(19) . . ?
C8 S1 C11 90.61(12) . . ?
C42 S2 C41 90.13(14) . . ?
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
C5 C6 1.413(3) . ?
C5 C54 1.384(3) . ?
C5 N3 1.419(3) . ?
C6 H6 0.9300 . ?
C6 C51 1.383(3) . ?
C7 C8 1.426(3) . ?
C7 N1 1.312(3) . ?
C7 N2 1.404(3) . ?
C8 C9 1.378(3) . ?
C8 S1 1.717(2) . ?
C9 C10 1.431(3) . ?
C9 C12 1.440(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.347(4) . ?
C11 H11 0.9300 . ?
C11 S1 1.725(3) . ?
C12 C13 1.492(3) . ?
C12 C19 1.366(3) . ?
C13 C14 1.373(4) . ?
C13 C18 1.369(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.487(3) . ?
C19 N2 1.403(3) . ?
C20 C21 1.380(3) . ?
C20 C25 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.484(3) . ?
C26 C39 1.391(3) . ?
C26 N4 1.366(3) . ?
C27 C28 1.398(3) . ?
C27 C32 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(4) . ?
C33 C38 1.392(4) . ?
C33 C39 1.491(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.412(3) . ?
C40 C41 1.404(3) . ?
C40 C43 1.432(4) . ?
C41 C44 1.404(3) . ?
C41 S2 1.737(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.338(5) . ?
C42 S2 1.730(3) . ?
C43 H43 0.9300 . ?
C44 N3 1.411(2) . ?
C44 N4 1.322(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(4) . ?
C45 C50 1.389(5) . ?
C46 C47 1.393(4) . ?
C46 N3 1.411(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.395(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.355(7) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.397(3) . ?
C52 C53 1.410(3) . ?
C52 N1 1.376(3) . ?
C53 C54 1.400(3) . ?
C53 N2 1.396(3) . ?
C54 H54 0.9300 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.009 0.500 0.500 341 70 ' '
