#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:36:26 +0300 (Sun, 05 May 2024) $
#$Revision: 291659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248178.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_7248178
loop_
_publ_author_name
'Yan, Qiao-Wei'
'Wu, Ling-Wei'
'Liu, Zhen-Wu'
'Chen, Feng'
'Ling, Chen'
'Liu, Hai-Yang'
'Xiao, Xin-Yan'
'Si, Li-Ping'
_publ_section_title
;
 First application of antimony(iii) corrole for electrocatalytic hydrogen
 evolution
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              4574
_journal_page_last               4581
_journal_paper_doi               10.1039/D3GC04884E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C40.5 H19.5 N4.5 O3'
_chemical_formula_sum            'C41.5 H21.5 Cl0.25 N5 O5.5'
_chemical_formula_weight         687.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-04 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.643(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7611(3)
_cell_length_b                   18.5038(3)
_cell_length_c                   14.1018(3)
_cell_measurement_reflns_used    10098
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.2460
_cell_measurement_theta_min      3.1900
_cell_volume                     3272.56(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -36.00   0.50    3.00    --  -47.19 -21.00  77.00  150
  2  ω    -22.00   4.00   0.50    3.00    --  -47.19  21.00-116.00   52
  3  ω     -3.00  24.00   0.50    3.00    --   47.19 -21.00  77.00   54
  4  ω     41.00 123.00   0.50    3.00    --   47.19  21.00-116.00  164
  5  ω     91.00 178.00   0.50   15.00    --  103.25  21.00-116.00  174
  6  ω   -122.00 -96.00   0.50   15.00    -- -104.50 -21.00  77.00   52
  7  ω    -21.00  26.00   0.50    3.00    --  -47.19  19.00  30.00   94
  8  ω     68.00  93.00   0.50    3.00    --   47.19-125.00-150.00   50
  9  ω    -26.00  45.00   0.50    3.00    --   47.19 -38.00 -60.00  142
 10  ω     31.00  56.00   0.50   15.00    --  103.25 -61.00 150.00   50
 11  ω     43.00  74.00   0.50   15.00    --  103.25 -61.00  90.00   62
 12  ω     57.00 108.00   0.50   15.00    --  103.25-125.00   0.00  102
 13  ω     32.00 105.00   0.50   15.00    --  103.25 -77.00-180.00  146
 14  ω     33.00  74.00   0.50   15.00    --  103.25 -61.00 -30.00   82
 15  ω     37.00 106.00   0.50   15.00    --  103.25-125.00  90.00  138
 16  ω     56.00 100.00   0.50   15.00    --  103.25 -94.00-120.00   88
 17  ω     36.00  62.00   0.50   15.00    --  103.25 -61.00-120.00   52
 18  ω     33.00  60.00   0.50   15.00    --  103.25 -61.00 120.00   54
 19  ω     33.00  75.00   0.50   15.00    --  103.25 -61.00 -90.00   84
 20  ω     35.00  61.00   0.50   15.00    --  103.25 -61.00  60.00   52
 21  ω   -164.00 -96.00   0.50   15.00    -- -104.50 -61.00  30.00  136
 22  ω   -127.00 -92.00   0.50   15.00    -- -104.50 -61.00   0.00   70
 23  ω   -173.00-131.00   0.50   15.00    -- -104.50 -61.00   0.00   84
 24  ω    -89.00 -61.00   0.50   15.00    -- -104.50  77.00   0.00   56
 25  ω   -174.00-104.00   0.50   15.00    -- -104.50 -45.00 -30.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0907536000
_diffrn_orient_matrix_UB_12      0.0214805000
_diffrn_orient_matrix_UB_13      -0.0831635000
_diffrn_orient_matrix_UB_21      -0.0810476000
_diffrn_orient_matrix_UB_22      -0.0077581000
_diffrn_orient_matrix_UB_23      0.0679011000
_diffrn_orient_matrix_UB_31      0.0167096000
_diffrn_orient_matrix_UB_32      0.0800519000
_diffrn_orient_matrix_UB_33      0.0289534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25286
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.551
_diffrn_reflns_theta_min         3.189
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       cube
_exptl_crystal_F_000             1415
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0457
_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)+(0.0692P)²+0.6289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5099
_reflns_number_total             6729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc04884e2.cif
_cod_data_source_block           tx12699_auto_sq
_cod_depositor_comments
'Adding full bibliography for 7248177--7248178.cif.'
_cod_original_formula_sum        'C41.50 H21.50 Cl0.25 N5 O5.50'
_cod_database_code               7248178
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOCl
_chemical_oxdiff_usercomment     CHNOCl
_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.
;
_diffrn_oxdiff_digest_frames
;
017b0f4b2f5553bf444cdc35b31812ab5a000277a2f
;
_diffrn_oxdiff_digest_hkl
;
01ad270ab8a439514438a201a255dda27fa7d9
;
_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, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C51(H51), C42(H42), C14(H14), C39(H39), C21(H21), C8(H8), C30(H30),
 C45(H45), C18(H18), C32(H32), C28(H28), C38(H38), C34(H34), C31(H31), C37(H37),
  C35(H35), C36(H36), C29(H29)
;
_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 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O23 O 0.66724(10) 0.49219(6) 0.09312(8) 0.0408(3) Uani 1 1 d . . . . .
O16 O 0.66165(10) 0.41975(6) 0.26355(9) 0.0435(3) Uani 1 1 d . . . . .
O43 O 0.61588(11) 0.67623(8) 0.83788(9) 0.0518(3) Uani 1 1 d . . . . .
N26 N 0.75112(17) 0.750000 0.06198(15) 0.0395(5) Uani 1 2 d S T P . .
N12 N 0.71039(13) 0.51424(8) 0.59608(10) 0.0435(3) Uani 1 1 d . . . . .
C4 C 0.65449(14) 0.56690(9) 0.10960(12) 0.0373(4) Uani 1 1 d . . . . .
N48 N 0.27640(15) 0.64357(10) 1.06377(14) 0.0596(5) Uani 1 1 d . . . . .
C11 C 0.65298(15) 0.56893(9) 0.63388(13) 0.0413(4) Uani 1 1 d . . . . .
C41 C 0.51900(14) 0.68260(9) 0.66937(12) 0.0372(4) Uani 1 1 d . . . . .
C49 C 0.45314(19) 0.750000 0.67749(16) 0.0370(5) Uani 1 2 d S T P . .
H49A H 0.389270 0.750001 0.625561 0.044 Uiso 1 2 calc RS T P . .
H49B H 0.428941 0.750000 0.740265 0.044 Uiso 1 2 calc RS T P . .
C25 C 0.70116(14) 0.68903(9) 0.09071(12) 0.0373(4) Uani 1 1 d . . . . .
C15 C 0.64077(15) 0.46897(9) 0.33460(12) 0.0401(4) Uani 1 1 d . . . . .
C5 C 0.57145(14) 0.58628(9) 0.15787(11) 0.0373(4) Uani 1 1 d . . . . .
C27 C 0.8493(2) 0.750000 0.02668(18) 0.0375(5) Uani 1 2 d S T P . .
N53 N 1.11178(15) 0.43422(10) 0.07940(13) 0.0585(4) Uani 1 1 d . . . . .
C9 C 0.58633(15) 0.55929(9) 0.47187(12) 0.0414(4) Uani 1 1 d . . . . .
C44 C 0.54020(14) 0.71226(10) 0.87704(12) 0.0404(4) Uani 1 1 d . . . . .
C40 C 0.59558(14) 0.65177(9) 0.74237(12) 0.0388(4) Uani 1 1 d . . . . .
C6 C 0.50832(15) 0.53044(9) 0.20143(12) 0.0400(4) Uani 1 1 d . . . . .
H6A H 0.507388 0.484323 0.165682 0.048 Uiso 1 1 calc R . . . .
H6B H 0.433819 0.547043 0.196950 0.048 Uiso 1 1 calc R . . . .
C24 C 0.71937(14) 0.61619(9) 0.07474(12) 0.0389(4) Uani 1 1 d . . . . .
H24 H 0.773865 0.601111 0.041448 0.047 Uiso 1 1 calc R . . . .
C10 C 0.57625(15) 0.59712(9) 0.55944(12) 0.0403(4) Uani 1 1 d . . . . .
C13 C 0.66963(15) 0.50925(10) 0.49719(12) 0.0418(4) Uani 1 1 d . . . . .
C51 C 0.55462(14) 0.65927(9) 0.17144(12) 0.0373(4) Uani 1 1 d . . . . .
H51 H 0.498931 0.674075 0.203465 0.045 Uiso 1 1 calc R . . . .
C50 C 0.61837(14) 0.71098(9) 0.13867(11) 0.0360(3) Uani 1 1 d . . . . .
C42 C 0.51061(15) 0.65320(9) 0.57729(12) 0.0394(4) Uani 1 1 d . . . . .
H42 H 0.459011 0.671927 0.525898 0.047 Uiso 1 1 calc R . . . .
C7 C 0.55935(15) 0.51915(9) 0.30611(12) 0.0397(4) Uani 1 1 d . . . . .
C22 C 0.75863(15) 0.46152(9) 0.14421(12) 0.0398(4) Uani 1 1 d . . . . .
C46 C 0.39891(14) 0.71198(10) 0.96778(12) 0.0394(4) Uani 1 1 d . . . . .
C14 C 0.69647(15) 0.46167(10) 0.42831(13) 0.0426(4) Uani 1 1 d . . . . .
H14 H 0.750318 0.426036 0.444981 0.051 Uiso 1 1 calc R . . . .
C39 C 0.66342(15) 0.59566(10) 0.72737(12) 0.0404(4) Uani 1 1 d . . . . .
H39 H 0.714604 0.576479 0.778739 0.048 Uiso 1 1 calc R . . . .
C21 C 0.85097(15) 0.46107(10) 0.10561(13) 0.0435(4) Uani 1 1 d . . . . .
H21 H 0.851459 0.483111 0.044849 0.052 Uiso 1 1 calc R . . . .
C8 C 0.53141(15) 0.56408(9) 0.37706(12) 0.0407(4) Uani 1 1 d . . . . .
H8 H 0.474968 0.597905 0.360658 0.049 Uiso 1 1 calc R . . . .
C30 C 1.0394(2) 0.750000 -0.0385(2) 0.0498(6) Uani 1 2 d S T P . .
H30 H 1.105096 0.750000 -0.061085 0.060 Uiso 1 2 calc RS T P . .
C20 C 0.94254(16) 0.42854(10) 0.15551(14) 0.0450(4) Uani 1 1 d . . . . .
C17 C 0.75668(15) 0.42609(9) 0.23180(13) 0.0412(4) Uani 1 1 d . . . . .
C45 C 0.47004(15) 0.67447(10) 0.92226(12) 0.0409(4) Uani 1 1 d . . . . .
H45 H 0.470393 0.623128 0.922255 0.049 Uiso 1 1 calc R . . . .
C18 C 0.84756(16) 0.39288(10) 0.28072(13) 0.0458(4) Uani 1 1 d . . . . .
H18 H 0.845819 0.368484 0.339687 0.055 Uiso 1 1 calc R . . . .
C32 C 0.8498(2) 0.750000 -0.0707(2) 0.0483(6) Uani 1 2 d S T P . .
H32 H 0.784602 0.750000 -0.115819 0.058 Uiso 1 2 calc RS T P . .
C33 C 0.80241(15) 0.47752(10) 0.64450(13) 0.0441(4) Uani 1 1 d . . . . .
C19 C 0.94173(16) 0.39485(10) 0.24439(13) 0.0465(4) Uani 1 1 d . . . . .
C47 C 0.33000(15) 0.67352(11) 1.02052(13) 0.0454(4) Uani 1 1 d . . . . .
C52 C 1.03806(16) 0.43076(10) 0.11385(14) 0.0482(4) Uani 1 1 d . . . . .
N55 N 1.11225(18) 0.33990(12) 0.34666(17) 0.0731(6) Uani 1 1 d . . . . .
C28 C 0.9440(2) 0.750000 0.0916(2) 0.0527(7) Uani 1 2 d S T P . .
H28 H 0.944055 0.750000 0.158930 0.063 Uiso 1 2 calc RS T P . .
C38 C 0.80381(17) 0.44411(11) 0.73250(14) 0.0497(4) Uani 1 1 d . . . . .
H38 H 0.741999 0.444905 0.761101 0.060 Uiso 1 1 calc R . . . .
C54 C 1.03715(19) 0.36352(12) 0.29995(16) 0.0550(5) Uani 1 1 d . . . . .
C34 C 0.89355(17) 0.47477(11) 0.60243(15) 0.0525(5) Uani 1 1 d . . . . .
H34 H 0.893402 0.497584 0.542059 0.063 Uiso 1 1 calc R . . . .
C31 C 0.9467(3) 0.750000 -0.1024(2) 0.0544(7) Uani 1 2 d S T P . .
H31 H 0.947574 0.750000 -0.169633 0.065 Uiso 1 2 calc RS T P . .
C37 C 0.89511(19) 0.40958(12) 0.77885(16) 0.0576(5) Uani 1 1 d . . . . .
H37 H 0.895947 0.387705 0.839930 0.069 Uiso 1 1 calc R . . . .
C35 C 0.98352(18) 0.43900(13) 0.64852(17) 0.0611(5) Uani 1 1 d . . . . .
H35 H 1.044738 0.436601 0.619205 0.073 Uiso 1 1 calc R . . . .
C36 C 0.98509(19) 0.40643(12) 0.73764(17) 0.0608(5) Uani 1 1 d . . . . .
H36 H 1.047327 0.382306 0.769772 0.073 Uiso 1 1 calc R . . . .
C29 C 1.0396(3) 0.750000 0.0579(2) 0.0588(7) Uani 1 2 d S T P . .
H29 H 1.105343 0.750000 0.102338 0.071 Uiso 1 2 calc RS T P . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C22 O23 C4 115.41(13) . . ?
C17 O16 C15 117.97(13) . . ?
C44 O43 C40 121.75(14) . . ?
C25 N26 C25 108.23(18) 4_575 . ?
C25 N26 C27 125.35(10) . . ?
C25 N26 C27 125.35(10) 4_575 . ?
C11 N12 C33 127.13(15) . . ?
C13 N12 C11 107.51(15) . . ?
C13 N12 C33 124.81(14) . . ?
C5 C4 O23 116.59(14) . . ?
C24 C4 O23 119.43(14) . . ?
C24 C4 C5 123.92(15) . . ?
C10 C11 N12 108.95(15) . . ?
C39 C11 N12 130.37(18) . . ?
C39 C11 C10 120.68(16) . . ?
C40 C41 C49 126.75(16) . . ?
C42 C41 C49 116.23(17) . . ?
C42 C41 C40 116.63(15) . . ?
C41 C49 C41 110.27(19) 4_575 . ?
N26 C25 C24 129.63(15) . . ?
N26 C25 C50 109.20(14) . . ?
C24 C25 C50 121.09(15) . . ?
C7 C15 O16 116.85(16) . . ?
C14 C15 O16 118.80(16) . . ?
C14 C15 C7 124.21(15) . . ?
C4 C5 C6 121.92(15) . . ?
C51 C5 C4 117.68(15) . . ?
C51 C5 C6 120.20(14) . . ?
C32 C27 N26 120.9(2) . . ?
C32 C27 C28 120.0(2) . . ?
C28 C27 N26 119.2(2) . . ?
C13 C9 C10 106.53(16) . . ?
C8 C9 C10 132.89(17) . . ?
C8 C9 C13 120.58(15) . . ?
O43 C44 C44 119.10(10) . 4_575 ?
O43 C44 C45 120.30(17) . . ?
C45 C44 C44 120.42(10) . 4_575 ?
O43 C40 C41 123.70(15) . . ?
C39 C40 O43 112.19(16) . . ?
C39 C40 C41 124.05(15) . . ?
C5 C6 C7 109.00(14) . . ?
C4 C24 C25 116.89(14) . . ?
C11 C10 C9 107.48(15) . . ?
C42 C10 C11 120.42(15) . . ?
C42 C10 C9 132.06(17) . . ?
N12 C13 C9 109.53(15) . . ?
N12 C13 C14 129.79(17) . . ?
C14 C13 C9 120.58(17) . . ?
C5 C51 C50 120.66(15) . . ?
C25 C50 C50 106.68(10) . 4_575 ?
C51 C50 C25 119.74(16) . . ?
C51 C50 C50 133.53(10) . 4_575 ?
C10 C42 C41 121.10(17) . . ?
C15 C7 C6 122.39(14) . . ?
C15 C7 C8 117.69(17) . . ?
C8 C7 C6 119.71(16) . . ?
O23 C22 C21 119.79(15) . . ?
O23 C22 C17 120.20(15) . . ?
C21 C22 C17 119.84(17) . . ?
C46 C46 C47 119.61(11) 4_575 . ?
C45 C46 C46 119.95(11) . 4_575 ?
C45 C46 C47 120.31(17) . . ?
C15 C14 C13 116.88(17) . . ?
C11 C39 C40 117.10(17) . . ?
C20 C21 C22 120.10(16) . . ?
C9 C8 C7 119.99(17) . . ?
C31 C30 C29 120.5(3) . . ?
C21 C20 C19 120.17(16) . . ?
C21 C20 C52 118.41(16) . . ?
C19 C20 C52 121.41(18) . . ?
O16 C17 C22 119.17(17) . . ?
O16 C17 C18 120.69(15) . . ?
C18 C17 C22 119.91(16) . . ?
C44 C45 C46 119.63(17) . . ?
C17 C18 C19 120.51(17) . . ?
C27 C32 C31 119.3(3) . . ?
C38 C33 N12 121.22(16) . . ?
C38 C33 C34 119.30(19) . . ?
C34 C33 N12 119.48(16) . . ?
C20 C19 C54 121.30(17) . . ?
C18 C19 C20 119.37(18) . . ?
C18 C19 C54 119.31(17) . . ?
N48 C47 C46 178.8(2) . . ?
N53 C52 C20 177.9(2) . . ?
C27 C28 C29 119.5(3) . . ?
C37 C38 C33 120.04(18) . . ?
N55 C54 C19 177.7(2) . . ?
C35 C34 C33 120.12(19) . . ?
C30 C31 C32 120.5(3) . . ?
C36 C37 C38 120.9(2) . . ?
C34 C35 C36 120.4(2) . . ?
C37 C36 C35 119.2(2) . . ?
C30 C29 C28 120.2(3) . . ?
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
O23 C4 1.416(2) . ?
O23 C22 1.375(2) . ?
O16 C15 1.4152(19) . ?
O16 C17 1.373(2) . ?
O43 C44 1.371(2) . ?
O43 C40 1.399(2) . ?
N26 C25 1.392(2) . ?
N26 C25 1.392(2) 4_575 ?
N26 C27 1.431(3) . ?
N12 C11 1.410(2) . ?
N12 C13 1.398(2) . ?
N12 C33 1.418(3) . ?
C4 C5 1.408(2) . ?
C4 C24 1.382(2) . ?
N48 C47 1.141(2) . ?
C11 C10 1.398(3) . ?
C11 C39 1.391(2) . ?
C41 C49 1.520(2) . ?
C41 C40 1.403(3) . ?
C41 C42 1.394(2) . ?
C25 C24 1.393(2) . ?
C25 C50 1.415(2) . ?
C15 C7 1.396(3) . ?
C15 C14 1.387(3) . ?
C5 C6 1.509(2) . ?
C5 C51 1.386(2) . ?
C27 C32 1.374(4) . ?
C27 C28 1.374(4) . ?
N53 C52 1.137(2) . ?
C9 C10 1.446(2) . ?
C9 C13 1.405(3) . ?
C9 C8 1.393(3) . ?
C44 C44 1.396(4) 4_575 ?
C44 C45 1.381(3) . ?
C40 C39 1.393(3) . ?
C6 C7 1.514(3) . ?
C10 C42 1.386(3) . ?
C13 C14 1.400(2) . ?
C51 C50 1.389(2) . ?
C50 C50 1.444(3) 4_575 ?
C7 C8 1.397(2) . ?
C22 C21 1.386(2) . ?
C22 C17 1.403(2) . ?
C46 C46 1.407(4) 4_575 ?
C46 C45 1.390(2) . ?
C46 C47 1.440(2) . ?
C21 C20 1.385(3) . ?
C30 C31 1.348(5) . ?
C30 C29 1.359(4) . ?
C20 C19 1.402(3) . ?
C20 C52 1.448(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.391(3) . ?
C32 C31 1.391(4) . ?
C33 C38 1.384(3) . ?
C33 C34 1.401(3) . ?
C19 C54 1.442(3) . ?
N55 C54 1.145(3) . ?
C28 C29 1.388(4) . ?
C38 C37 1.383(3) . ?
C34 C35 1.379(3) . ?
C37 C36 1.381(3) . ?
C35 C36 1.391(3) . ?
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 -0.011 0.750 0.403 285 87 ' '
2 0.010 0.250 0.597 286 87 ' '
3 0.227 0.750 0.794 11 0 ' '
4 0.772 0.250 0.206 11 0 ' '
