#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:30:09 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573434.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_1573434
loop_
_publ_author_name
'Liu, Le'
'Song, Shuangji'
'Lee, Jiyeon'
'Rao, Yutao'
'Xu, Ling'
'Zhou, Mingbo'
'Yin, Bangshao'
'Oh, Juwon'
'Kim, Jiwon'
'Osuka, Atsuhiro'
'Song, Jianxin'
_publ_section_title
;
 Sub-m-benziporphyrin: a subcarbaporphyrinoid and its
 BIII complex with an unprecedented planar tridentate
 14π-aromatic network.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1155
_journal_page_last               1160
_journal_paper_doi               10.1039/d4sc07199a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C49 H39 B N2 O'
_chemical_formula_sum            'C49 H39 B N2 O'
_chemical_formula_weight         682.63
_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
_audit_creation_date             2024-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.186(8)
_cell_angle_beta                 110.328(9)
_cell_angle_gamma                96.071(8)
_cell_formula_units_Z            2
_cell_length_a                   11.9190(12)
_cell_length_b                   12.5825(11)
_cell_length_c                   14.8081(16)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      70.3120
_cell_measurement_theta_min      3.6820
_cell_volume                     1974.0(4)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 100.00   1.00    5.00    --   34.73  38.00 -60.00   77
  2  ω     40.00  93.00   1.00    5.00    --   34.73  57.00-150.00   53
  3  ω    104.00 130.00   1.00   25.00    --  105.25 111.00-180.00   26
  4  ω    149.00 174.00   1.00   25.00    --  105.25  45.00-120.00   25
  5  ω     92.00 167.00   1.00   25.00    --  105.25  30.00   0.00   75
  6  ω    131.00 163.00   1.00   25.00    --  105.25 111.00 120.00   32
  7  ω     57.00  84.00   1.00    5.00    --   34.73  57.00 120.00   27
  8  ω     35.00 100.00   1.00    5.00    --   34.73  57.00  30.00   65
  9  ω     38.00 125.00   1.00   25.00    --  105.25 -30.00  60.00   87
 10  ω     82.00 108.00   1.00   25.00    --  105.25 -94.00 150.00   26
 11  ω     41.00 132.00   1.00   25.00    --  105.25 -77.00  90.00   91
 12  ω     79.00 107.00   1.00   25.00    --  105.25 -94.00 -60.00   28
 13  ω     67.00 105.00   1.00   25.00    --  105.25 -94.00-120.00   38
 14  ω     93.00 121.00   1.00   25.00    --  105.25 -61.00-150.00   28
 15  ω     50.00  76.00   1.00    5.00    --   34.73-125.00 -30.00   26
 16  ω      5.00  72.00   1.00    5.00    --   34.73 -99.00 -30.00   67
 17  ω     40.00  80.00   1.00   25.00    --  105.25 -61.00-150.00   40
 18  ω     36.00  62.00   1.00   25.00    --  105.25 -94.00 -60.00   26
 19  ω     34.00 129.00   1.00   25.00    --  105.25 -15.00-180.00   95
 20  ω     79.00 172.00   1.00   25.00    --  105.25  77.00-150.00   93
 21  ω     40.00 112.00   1.00   25.00    --  105.25-111.00  90.00   72
 22  ω     23.00  95.00   1.00    5.00    --   34.73  57.00  90.00   72
 23  ω     57.00 133.00   1.00   25.00    --  105.25 178.00 120.00   76
 24  ω    -34.00  23.00   1.00    5.00    --   34.73 -38.00 120.00   57
 25  ω     40.00  88.00   1.00    5.00    --   34.73-125.00-180.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1074216000
_diffrn_orient_matrix_UB_12      0.0910364000
_diffrn_orient_matrix_UB_13      0.0146620000
_diffrn_orient_matrix_UB_21      -0.0892547000
_diffrn_orient_matrix_UB_22      0.0502244000
_diffrn_orient_matrix_UB_23      -0.0728311000
_diffrn_orient_matrix_UB_31      -0.0192199000
_diffrn_orient_matrix_UB_32      0.0766414000
_diffrn_orient_matrix_UB_33      0.0895909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59263
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0818
_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)+(0.0738P)²+0.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3802
_reflns_number_total             6960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07199a2.cif
_cod_data_source_block           exp_3736_sq
_cod_depositor_comments
'Adding full bibliography for 1573430--1573435.cif.'
_cod_database_code               1573434
_shelx_shelxl_version_number     2016/6
_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   0.975
_shelx_estimated_absorpt_t_min   0.950
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01H) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00W(H00W), C00X(H00X), C010(H010), C012(H012), C016(H016),
 C018(H018), C01A(H01G), C01B(H01H), C01C(H01I), C01D(H01J), C01E(H01K),
 C01F(H01L), C01G(H01M)
3.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C017(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01H(H01N,
 H01O,H01P), C01I(H01Q,H01R,H01S), C01J(H01T,H01U,H01V)
3.c Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_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 2.353
_oxdiff_exptl_absorpt_empirical_full_min 0.620
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
O004 O 0.0933(4) 0.3126(3) 0.6408(3) 0.0277(8) Uani 1 1 d . . . . .
H004 H 0.105190 0.263092 0.597499 0.042 Uiso 1 1 calc GR . . . .
N005 N 0.3031(4) 0.3267(3) 0.7609(3) 0.0181(9) Uani 1 1 d . . . . .
N006 N 0.2740(4) 0.4443(3) 0.6573(3) 0.0198(9) Uani 1 1 d . . . . .
C007 C 0.4013(5) 0.3106(4) 0.6425(4) 0.0178(10) Uani 1 1 d . . . . .
C008 C 0.3503(5) 0.3990(4) 0.6159(4) 0.0202(10) Uani 1 1 d . . . . .
C009 C 0.3830(5) 0.2820(4) 0.7245(4) 0.0204(10) Uani 1 1 d . . . . .
C00A C 0.4778(5) 0.2559(4) 0.5923(4) 0.0192(10) Uani 1 1 d . . . . .
C00B C 0.2536(5) 0.3343(4) 1.0007(4) 0.0206(10) Uani 1 1 d . . . . .
C00C C 0.0647(5) 0.7359(4) 0.6286(4) 0.0236(11) Uani 1 1 d . . . . .
C00D C 0.2123(5) 0.4628(4) 0.8864(4) 0.0211(11) Uani 1 1 d . . . . .
C00E C 0.4430(5) 0.2188(4) 0.7906(4) 0.0241(11) Uani 1 1 d . . . . .
H00E H 0.502137 0.176086 0.783277 0.029 Uiso 1 1 calc R . . . .
C00F C 0.1855(5) 0.7250(4) 0.6782(4) 0.0216(11) Uani 1 1 d . . . . .
C00G C 0.3202(5) 0.5603(4) 0.5739(4) 0.0223(11) Uani 1 1 d . . . . .
H00G H 0.322027 0.620615 0.546022 0.027 Uiso 1 1 calc R . . . .
C00H C 0.1986(4) 0.4823(4) 0.7950(4) 0.0168(10) Uani 1 1 d . . . . .
C00I C 0.3118(5) 0.3056(4) 0.8504(4) 0.0202(10) Uani 1 1 d . . . . .
C00J C 0.2072(5) 0.6177(4) 0.6962(4) 0.0195(10) Uani 1 1 d . . . . .
C00K C 0.6041(5) 0.2987(4) 0.6302(4) 0.0219(11) Uani 1 1 d . . . . .
C00L C 0.4948(6) 0.1138(4) 0.4528(4) 0.0263(12) Uani 1 1 d . . . . .
C00M C 0.4205(6) 0.1624(4) 0.5048(4) 0.0244(12) Uani 1 1 d . . . . .
C00N C 0.3756(5) 0.4719(4) 0.5585(4) 0.0216(10) Uani 1 1 d . . . . .
H00N H 0.422317 0.459655 0.517757 0.026 Uiso 1 1 calc R . . . .
C00O C 0.2548(5) 0.9207(4) 0.6998(4) 0.0232(11) Uani 1 1 d . . . . .
H00O H 0.319924 0.984033 0.723864 0.028 Uiso 1 1 calc R . . . .
C00P C 0.3590(5) 0.3619(4) 1.0906(4) 0.0210(10) Uani 1 1 d . . . . .
C00Q C 0.3985(5) 0.2324(4) 0.8653(4) 0.0242(11) Uani 1 1 d . . . . .
H00Q H 0.420635 0.199201 0.918393 0.029 Uiso 1 1 calc R . . . .
C00R C 0.1758(6) 0.6728(4) 0.8591(4) 0.0263(12) Uani 1 1 d . . . . .
H00R H 0.166201 0.744410 0.851196 0.032 Uiso 1 1 calc R . . . .
C00S C 0.3469(5) 0.3340(4) 1.1732(4) 0.0258(12) Uani 1 1 d . . . . .
H00S H 0.417061 0.351848 1.234264 0.031 Uiso 1 1 calc R . . . .
C00T C 0.1351(6) 0.9329(4) 0.6520(4) 0.0272(12) Uani 1 1 d . . . . .
C00U C 0.2590(5) 0.3650(4) 0.9099(4) 0.0211(10) Uani 1 1 d . . . . .
C00V C 0.1407(5) 0.2825(4) 0.9948(4) 0.0223(11) Uani 1 1 d . . . . .
C00W C 0.1992(5) 0.5487(4) 0.9641(4) 0.0261(12) Uani 1 1 d . . . . .
H00W H 0.204473 0.536543 1.026207 0.031 Uiso 1 1 calc R . . . .
C00X C 0.0439(5) 0.8384(4) 0.6162(4) 0.0273(12) Uani 1 1 d . . . . .
H00X H -0.037795 0.843860 0.581096 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.4789(5) 0.4250(5) 1.1008(4) 0.0281(12) Uani 1 1 d . . . . .
H00A H 0.510848 0.377912 1.056275 0.042 Uiso 1 1 calc GR . . . .
H00B H 0.537367 0.444626 1.170965 0.042 Uiso 1 1 calc GR . . . .
H00C H 0.467031 0.493540 1.081865 0.042 Uiso 1 1 calc GR . . . .
C00Z C 0.6784(5) 0.2479(5) 0.5780(4) 0.0264(12) Uani 1 1 d . . . . .
C010 C 0.6194(6) 0.1578(5) 0.4900(4) 0.0265(12) Uani 1 1 d . . . . .
H010 H 0.666173 0.125439 0.454366 0.032 Uiso 1 1 calc R . . . .
C011 C 0.2824(5) 0.8188(4) 0.7136(4) 0.0236(11) Uani 1 1 d . . . . .
C012 C 0.2957(5) 0.1142(4) 0.4662(4) 0.0269(12) Uani 1 1 d . . . . .
H012 H 0.246124 0.145545 0.499414 0.032 Uiso 1 1 calc R . . . .
C013 C 0.2578(5) 0.5463(4) 0.6406(4) 0.0201(10) Uani 1 1 d . . . . .
C014 C 0.2361(6) 0.2813(4) 1.1690(4) 0.0268(12) Uani 1 1 d . . . . .
C015 C 0.1876(5) 0.5874(4) 0.7815(4) 0.0198(10) Uani 1 1 d . . . . .
C016 C 0.1347(6) 0.2560(5) 1.0797(4) 0.0275(12) Uani 1 1 d . . . . .
H016 H 0.058551 0.219349 1.075881 0.033 Uiso 1 1 calc R . . . .
C017 C -0.0401(5) 0.6360(4) 0.5906(5) 0.0303(12) Uani 1 1 d . . . . .
H01A H -0.034517 0.579305 0.534466 0.046 Uiso 1 1 calc GR . . . .
H01B H -0.117965 0.659950 0.567190 0.046 Uiso 1 1 calc GR . . . .
H01C H -0.035542 0.603891 0.645422 0.046 Uiso 1 1 calc GR . . . .
C018 C 0.6667(5) 0.3913(4) 0.7192(4) 0.0265(12) Uani 1 1 d . . . . .
H018 H 0.621678 0.425814 0.755580 0.032 Uiso 1 1 calc R . . . .
C019 C 0.0276(6) 0.2564(5) 0.9001(4) 0.0315(13) Uani 1 1 d . . . . .
H01D H -0.009476 0.322308 0.900499 0.047 Uiso 1 1 calc GR . . . .
H01E H -0.030917 0.193336 0.896826 0.047 Uiso 1 1 calc GR . . . .
H01F H 0.049642 0.236591 0.841052 0.047 Uiso 1 1 calc GR . . . .
C01A C 0.8050(5) 0.2928(5) 0.6169(5) 0.0304(13) Uani 1 1 d . . . . .
H01G H 0.853436 0.259972 0.583153 0.036 Uiso 1 1 calc R . . . .
C01B C 0.4356(6) 0.0194(5) 0.3643(4) 0.0328(14) Uani 1 1 d . . . . .
H01H H 0.482010 -0.012949 0.328232 0.039 Uiso 1 1 calc R . . . .
C01C C 0.1786(6) 0.6491(5) 0.9466(5) 0.0338(14) Uani 1 1 d . . . . .
H01I H 0.165842 0.704378 0.996506 0.041 Uiso 1 1 calc R . . . .
C01D C 0.7890(6) 0.4314(5) 0.7534(5) 0.0328(13) Uani 1 1 d . . . . .
H01J H 0.827787 0.493508 0.812867 0.039 Uiso 1 1 calc R . . . .
C01E C 0.8593(6) 0.3820(6) 0.7017(5) 0.0383(15) Uani 1 1 d . . . . .
H01K H 0.944696 0.411295 0.726302 0.046 Uiso 1 1 calc R . . . .
C01F C 0.2426(6) 0.0221(5) 0.3807(4) 0.0323(13) Uani 1 1 d . . . . .
H01L H 0.157621 -0.009493 0.355679 0.039 Uiso 1 1 calc R . . . .
C01G C 0.3162(7) -0.0242(5) 0.3313(4) 0.0374(15) Uani 1 1 d . . . . .
H01M H 0.279949 -0.088057 0.273113 0.045 Uiso 1 1 calc R . . . .
C01H C 0.2287(7) 0.2564(5) 1.2613(4) 0.0360(14) Uani 1 1 d . U . . .
H01N H 0.291071 0.214231 1.286389 0.054 Uiso 1 1 calc GR . . . .
H01O H 0.147371 0.211796 1.243890 0.054 Uiso 1 1 calc GR . . . .
H01P H 0.242706 0.326905 1.313889 0.054 Uiso 1 1 calc GR . . . .
C01I C 0.4118(5) 0.8127(4) 0.7677(4) 0.0288(12) Uani 1 1 d . . . . .
H01Q H 0.415164 0.769129 0.814720 0.043 Uiso 1 1 calc GR . . . .
H01R H 0.460987 0.888665 0.805343 0.043 Uiso 1 1 calc GR . . . .
H01S H 0.444416 0.776415 0.718531 0.043 Uiso 1 1 calc GR . . . .
C01J C 0.1100(6) 1.0439(5) 0.6405(5) 0.0379(14) Uani 1 1 d . . . . .
H01T H 0.125460 1.095933 0.706785 0.057 Uiso 1 1 calc GR . . . .
H01U H 0.024432 1.034278 0.595613 0.057 Uiso 1 1 calc GR . . . .
H01V H 0.163777 1.074243 0.611461 0.057 Uiso 1 1 calc GR . . . .
B01K B 0.2075(5) 0.3866(5) 0.7086(4) 0.0188(11) 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'
B B 0.0090 0.0039 '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'
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
B01K O004 H004 109.5 . . ?
C009 N005 C00I 112.0(4) . . ?
C009 N005 B01K 125.5(4) . . ?
C00I N005 B01K 122.3(4) . . ?
C008 N006 C013 111.6(4) . . ?
C008 N006 B01K 124.3(4) . . ?
C013 N006 B01K 124.0(4) . . ?
C008 C007 C009 116.3(4) . . ?
C008 C007 C00A 121.1(4) . . ?
C009 C007 C00A 122.4(4) . . ?
N006 C008 C007 121.1(4) . . ?
N006 C008 C00N 106.1(4) . . ?
C007 C008 C00N 132.1(5) . . ?
N005 C009 C007 119.7(5) . . ?
N005 C009 C00E 106.6(4) . . ?
C007 C009 C00E 133.3(5) . . ?
C00K C00A C007 120.1(5) . . ?
C00K C00A C00M 121.0(5) . . ?
C00M C00A C007 118.9(5) . . ?
C00P C00B C00U 120.7(5) . . ?
C00V C00B C00P 121.0(5) . . ?
C00V C00B C00U 118.2(5) . . ?
C00F C00C C017 119.7(5) . . ?
C00X C00C C00F 119.2(5) . . ?
C00X C00C C017 121.0(5) . . ?
C00H C00D C00U 120.8(4) . . ?
C00H C00D C00W 118.8(5) . . ?
C00W C00D C00U 119.7(5) . . ?
C009 C00E H00E 126.4 . . ?
C00Q C00E C009 107.2(5) . . ?
C00Q C00E H00E 126.4 . . ?
C00C C00F C00J 119.3(5) . . ?
C00C C00F C011 119.2(5) . . ?
C011 C00F C00J 121.4(5) . . ?
C00N C00G H00G 125.9 . . ?
C00N C00G C013 108.2(4) . . ?
C013 C00G H00G 125.9 . . ?
C00D C00H C015 121.6(5) . . ?
C00D C00H B01K 118.7(4) . . ?
C015 C00H B01K 119.4(4) . . ?
N005 C00I C00Q 104.8(4) . . ?
C00U C00I N005 119.9(5) . . ?
C00U C00I C00Q 134.4(5) . . ?
C00F C00J C015 120.7(4) . . ?
C013 C00J C00F 121.2(4) . . ?
C013 C00J C015 117.8(4) . . ?
C00A C00K C00Z 120.1(5) . . ?
C00A C00K C018 123.2(5) . . ?
C018 C00K C00Z 116.7(5) . . ?
C010 C00L C00M 120.2(5) . . ?
C010 C00L C01B 121.9(5) . . ?
C01B C00L C00M 117.9(6) . . ?
C00A C00M C00L 118.4(5) . . ?
C012 C00M C00A 123.1(5) . . ?
C012 C00M C00L 118.5(5) . . ?
C008 C00N H00N 126.0 . . ?
C00G C00N C008 107.9(4) . . ?
C00G C00N H00N 126.0 . . ?
C00T C00O H00O 118.7 . . ?
C00T C00O C011 122.6(5) . . ?
C011 C00O H00O 118.7 . . ?
C00B C00P C00Y 121.8(5) . . ?
C00S C00P C00B 117.8(5) . . ?
C00S C00P C00Y 120.3(5) . . ?
C00E C00Q C00I 109.1(5) . . ?
C00E C00Q H00Q 125.5 . . ?
C00I C00Q H00Q 125.5 . . ?
C015 C00R H00R 120.7 . . ?
C01C C00R H00R 120.7 . . ?
C01C C00R C015 118.6(5) . . ?
C00P C00S H00S 118.8 . . ?
C014 C00S C00P 122.3(5) . . ?
C014 C00S H00S 118.8 . . ?
C00O C00T C01J 120.7(5) . . ?
C00X C00T C00O 116.7(5) . . ?
C00X C00T C01J 122.6(6) . . ?
C00D C00U C00B 120.0(4) . . ?
C00I C00U C00B 121.0(5) . . ?
C00I C00U C00D 119.0(4) . . ?
C00B C00V C016 118.5(5) . . ?
C00B C00V C019 121.0(4) . . ?
C016 C00V C019 120.5(5) . . ?
C00D C00W H00W 120.7 . . ?
C01C C00W C00D 118.6(5) . . ?
C01C C00W H00W 120.7 . . ?
C00C C00X H00X 118.2 . . ?
C00T C00X C00C 123.5(6) . . ?
C00T C00X H00X 118.2 . . ?
C00P C00Y H00A 109.5 . . ?
C00P C00Y H00B 109.5 . . ?
C00P C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C010 C00Z C00K 118.0(5) . . ?
C010 C00Z C01A 122.7(5) . . ?
C01A C00Z C00K 119.2(5) . . ?
C00L C010 C00Z 122.2(5) . . ?
C00L C010 H010 118.9 . . ?
C00Z C010 H010 118.9 . . ?
C00F C011 C01I 121.6(5) . . ?
C00O C011 C00F 118.6(5) . . ?
C00O C011 C01I 119.7(5) . . ?
C00M C012 H012 119.2 . . ?
C01F C012 C00M 121.6(5) . . ?
C01F C012 H012 119.2 . . ?
N006 C013 C00G 105.7(4) . . ?
N006 C013 C00J 119.9(4) . . ?
C00J C013 C00G 133.5(5) . . ?
C00S C014 C01H 119.6(6) . . ?
C016 C014 C00S 118.3(5) . . ?
C016 C014 C01H 122.1(5) . . ?
C00H C015 C00J 121.3(4) . . ?
C00H C015 C00R 119.0(5) . . ?
C00R C015 C00J 118.9(5) . . ?
C00V C016 H016 118.9 . . ?
C014 C016 C00V 122.1(5) . . ?
C014 C016 H016 118.9 . . ?
C00C C017 H01A 109.5 . . ?
C00C C017 H01B 109.5 . . ?
C00C C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C00K C018 H018 119.1 . . ?
C01D C018 C00K 121.8(5) . . ?
C01D C018 H018 119.1 . . ?
C00V C019 H01D 109.5 . . ?
C00V C019 H01E 109.5 . . ?
C00V C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C00Z C01A H01G 119.4 . . ?
C01E C01A C00Z 121.3(5) . . ?
C01E C01A H01G 119.4 . . ?
C00L C01B H01H 119.4 . . ?
C01G C01B C00L 121.2(6) . . ?
C01G C01B H01H 119.4 . . ?
C00R C01C H01I 118.5 . . ?
C00W C01C C00R 122.9(5) . . ?
C00W C01C H01I 118.5 . . ?
C018 C01D H01J 119.6 . . ?
C018 C01D C01E 120.8(6) . . ?
C01E C01D H01J 119.6 . . ?
C01A C01E C01D 120.2(6) . . ?
C01A C01E H01K 119.9 . . ?
C01D C01E H01K 119.9 . . ?
C012 C01F H01L 120.4 . . ?
C012 C01F C01G 119.2(6) . . ?
C01G C01F H01L 120.4 . . ?
C01B C01G C01F 121.6(6) . . ?
C01B C01G H01M 119.2 . . ?
C01F C01G H01M 119.2 . . ?
C014 C01H H01N 109.5 . . ?
C014 C01H H01O 109.5 . . ?
C014 C01H H01P 109.5 . . ?
H01N C01H H01O 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?
C011 C01I H01Q 109.5 . . ?
C011 C01I H01R 109.5 . . ?
C011 C01I H01S 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
H01Q C01I H01S 109.5 . . ?
H01R C01I H01S 109.5 . . ?
C00T C01J H01T 109.5 . . ?
C00T C01J H01U 109.5 . . ?
C00T C01J H01V 109.5 . . ?
H01T C01J H01U 109.5 . . ?
H01T C01J H01V 109.5 . . ?
H01U C01J H01V 109.5 . . ?
O004 B01K N005 113.4(4) . . ?
O004 B01K N006 114.1(4) . . ?
O004 B01K C00H 114.7(4) . . ?
N005 B01K C00H 106.0(4) . . ?
N006 B01K N005 101.2(4) . . ?
N006 B01K C00H 106.0(4) . . ?
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
O004 H004 0.8400 . ?
O004 B01K 1.433(7) . ?
N005 C009 1.355(6) . ?
N005 C00I 1.386(6) . ?
N005 B01K 1.523(7) . ?
N006 C008 1.361(7) . ?
N006 C013 1.386(6) . ?
N006 B01K 1.516(6) . ?
C007 C008 1.398(7) . ?
C007 C009 1.427(7) . ?
C007 C00A 1.487(7) . ?
C008 C00N 1.469(7) . ?
C009 C00E 1.455(7) . ?
C00A C00K 1.401(8) . ?
C00A C00M 1.414(7) . ?
C00B C00P 1.411(8) . ?
C00B C00U 1.506(7) . ?
C00B C00V 1.397(8) . ?
C00C C00F 1.410(8) . ?
C00C C00X 1.382(7) . ?
C00C C017 1.513(7) . ?
C00D C00H 1.392(7) . ?
C00D C00U 1.471(7) . ?
C00D C00W 1.439(7) . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.366(7) . ?
C00F C00J 1.471(7) . ?
C00F C011 1.411(8) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.364(7) . ?
C00G C013 1.459(7) . ?
C00H C015 1.398(7) . ?
C00H B01K 1.570(7) . ?
C00I C00Q 1.452(7) . ?
C00I C00U 1.376(7) . ?
C00J C013 1.394(7) . ?
C00J C015 1.489(6) . ?
C00K C00Z 1.463(7) . ?
C00K C018 1.426(8) . ?
C00L C00M 1.452(7) . ?
C00L C010 1.387(9) . ?
C00L C01B 1.430(8) . ?
C00M C012 1.398(8) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00T 1.399(8) . ?
C00O C011 1.402(7) . ?
C00P C00S 1.401(7) . ?
C00P C00Y 1.499(7) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C015 1.426(7) . ?
C00R C01C 1.388(8) . ?
C00S H00S 0.9500 . ?
C00S C014 1.388(8) . ?
C00T C00X 1.377(8) . ?
C00T C01J 1.496(7) . ?
C00V C016 1.400(7) . ?
C00V C019 1.503(8) . ?
C00W H00W 0.9500 . ?
C00W C01C 1.381(8) . ?
C00X H00X 0.9500 . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z C010 1.397(8) . ?
C00Z C01A 1.409(9) . ?
C010 H010 0.9500 . ?
C011 C01I 1.492(8) . ?
C012 H012 0.9500 . ?
C012 C01F 1.383(8) . ?
C014 C016 1.382(9) . ?
C014 C01H 1.505(7) . ?
C016 H016 0.9500 . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01D 1.357(9) . ?
C019 H01D 0.9800 . ?
C019 H01E 0.9800 . ?
C019 H01F 0.9800 . ?
C01A H01G 0.9500 . ?
C01A C01E 1.359(9) . ?
C01B H01H 0.9500 . ?
C01B C01G 1.336(10) . ?
C01C H01I 0.9500 . ?
C01D H01J 0.9500 . ?
C01D C01E 1.413(8) . ?
C01E H01K 0.9500 . ?
C01F H01L 0.9500 . ?
C01F C01G 1.411(9) . ?
C01G H01M 0.9500 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01H H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01J H01V 0.9800 . ?
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 -0.007 0.000 0.000 321 98 ' '
