#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:59:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/75/7057550.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_7057550
loop_
_publ_author_name
'Zhao, Zhi-Xiang'
'Hu, Ze-Liang'
'Yu, Shao-Cong'
'Liu, Qing-Xiang'
_publ_section_title
;
 NHC Hg(ii) and Pd(ii) complexes based on
 1,8-dihydroxy-9,10-anthraquinone: synthesis, structure and catalysis
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13329
_journal_paper_doi               10.1039/C8NJ02029A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C34 H36 Br2 Hg N6 O3'
_chemical_formula_sum            'C34 H36 Br2 Hg N6 O3'
_chemical_formula_weight         937.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-26 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.258(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.398(2)
_cell_length_b                   21.286(3)
_cell_length_c                   12.4804(16)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.60
_cell_volume                     3785.8(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.720
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.216
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1293 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.4152. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
TITL N120606A  C 2/c        R = 0.05
CELL   15.3980   21.2860   12.4804     90.00    112.26     90.00
SPGR C2/c
# Solvent Accessible Volume =     609.6
# Electrons Found in S.A.V. =     152.1
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.500 0.281 0.243 !       6.52 eA-3
C102 0.433 0.312 0.172 !       4.25 eA-3
C103 0.358 0.282 0.082 !       3.72 eA-3
Q104 0.956 0.454 0.233 !       2.73 eA-3
C105 0.360 0.324 0.141 !       2.06 eA-3
Q106 0.042 0.394 0.271 !       1.99 eA-3
Q107 0.827 0.373 0.299 !       1.39 eA-3
Q108 0.923 0.313 0.309 !       1.02 eA-3
Q109 0.015 0.419 0.310 !       1.00 eA-3
Q110 0.158 0.313 0.196 !       0.82 eA-3
C111 0.357 0.269 0.008 !       0.75 eA-3
Q112 0.927 0.375 0.326 !       0.72 eA-3
C113 0.713 0.260 0.483 !       0.70 eA-3
Q114 0.047 0.345 0.141 !       0.69 eA-3
C115 0.467 0.346 0.121 !       0.64 eA-3
Q116 0.045 0.207 0.436 !       0.59 eA-3
Q117 0.063 0.424 0.365 !       0.57 eA-3
C118 0.536 0.320 0.401 !       0.55 eA-3
Q119 0.108 0.174 0.263 !       0.54 eA-3
Q120 0.672 0.125 0.024 !       0.50 eA-3
;
_refine_diff_density_max         2.639
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0572P)²+0.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2984
_reflns_number_total             3343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02029a2.cif
_cod_data_source_block           n120606a_sq
_cod_depositor_comments
'Adding full bibliography for 7057549--7057551.cif.'
_cod_database_code               7057550
_shelx_shelxl_version_number     2014/7
_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   0.436
_shelx_estimated_absorpt_t_min   0.401
_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. Restrained distances
 C15A-C11 = C15-C11
 1.5 with sigma of 0.01
 O2A-C15A = O2-C15
 1.24 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C15A)
Uanis(O2) = Uanis(O2A)
4. Others
 Sof(O2A)=Sof(C15A)=0.5*(1-FVAR(2))
 Sof(O2)=Sof(C15)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C17(H17a,H17b)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.0000 0.42379(2) 0.2500 0.02522(11) Uani 1 2 d S T P . .
Br1 Br 0.12426(3) 0.34604(2) 0.18648(4) 0.03083(14) Uani 1 1 d . . . . .
O1 O 0.1028(3) 0.20361(15) 0.4697(3) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.028(4) -0.0452(9) 0.238(3) 0.049(9) Uani 0.30(3) 1 d D . . A 1
N1 N 0.1016(3) 0.50070(18) 0.4714(3) 0.0270(8) Uani 1 1 d . . . . .
N2 N 0.1438(3) 0.40456(18) 0.5043(3) 0.0272(9) Uani 1 1 d . . . . .
N3 N 0.1767(4) 0.1278(3) 0.1470(5) 0.0700(17) Uani 1 1 d . . . . .
C1 C 0.1223(4) 0.5964(3) 0.3736(5) 0.0432(14) Uani 1 1 d . . . . .
H1A H 0.1795 0.6069 0.4401 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.0908 0.6352 0.3368 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.1387 0.5718 0.3177 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.0579(4) 0.5589(2) 0.4139(4) 0.0308(11) Uani 1 1 d . . . . .
H2A H 0.0398 0.5846 0.4681 0.037 Uiso 1 1 calc R . . . .
H2B H 0.0002 0.5486 0.3464 0.037 Uiso 1 1 calc R . . . .
C3 C 0.0889(3) 0.4436(2) 0.4214(4) 0.0266(10) Uani 1 1 d . . . . .
C4 C 0.1914(4) 0.4382(2) 0.6033(4) 0.0329(11) Uani 1 1 d . . . . .
H4 H 0.2354 0.4217 0.6736 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1650(3) 0.4977(2) 0.5830(4) 0.0309(11) Uani 1 1 d . . . . .
H5 H 0.1860 0.5317 0.6359 0.037 Uiso 1 1 calc R . . . .
C6 C 0.1522(4) 0.3363(2) 0.4939(4) 0.0305(11) Uani 1 1 d . . . . .
H6A H 0.2194 0.3248 0.5201 0.037 Uiso 1 1 calc R . . . .
H6B H 0.1213 0.3239 0.4116 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1076(4) 0.3008(2) 0.5656(4) 0.0310(11) Uani 1 1 d . . . . .
H7A H 0.1263 0.3210 0.6425 0.037 Uiso 1 1 calc R . . . .
H7B H 0.0385 0.3038 0.5271 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1351(4) 0.2328(2) 0.5818(4) 0.0338(11) Uani 1 1 d . . . . .
H8A H 0.2041 0.2288 0.6199 0.041 Uiso 1 1 calc R . . . .
H8B H 0.1062 0.2121 0.6312 0.041 Uiso 1 1 calc R . . . .
C9 C 0.1026(4) 0.1389(2) 0.4664(4) 0.0319(11) Uani 1 1 d . . . . .
C10 C 0.0533(3) 0.1100(2) 0.3586(4) 0.0308(11) Uani 1 1 d . . . . .
C11 C 0.0526(4) 0.0444(2) 0.3567(5) 0.0368(12) Uani 1 1 d D . . . .
C12 C 0.1010(4) 0.0095(2) 0.4546(5) 0.0449(14) Uani 1 1 d . . . . .
H12 H 0.0999 -0.0351 0.4505 0.054 Uiso 1 1 calc R . . . .
C13 C 0.1505(4) 0.0387(3) 0.5575(5) 0.0429(13) Uani 1 1 d . . . . .
H13 H 0.1841 0.0145 0.6244 0.052 Uiso 1 1 calc R . . . .
C14 C 0.1515(4) 0.1040(2) 0.5637(5) 0.0372(12) Uani 1 1 d . . . . .
H14 H 0.1857 0.1245 0.6348 0.045 Uiso 1 1 calc R . . . .
C15 C 0.007(5) 0.0105(10) 0.244(2) 0.052(7) Uani 0.30(3) 1 d D . . A 1
C16 C 0.0000 0.1489(3) 0.2500 0.0274(14) Uani 1 2 d S T P . .
C17 C 0.0704(4) 0.1911(2) 0.2248(5) 0.0344(12) Uani 1 1 d . . . . .
H17A H 0.0358 0.2240 0.1689 0.041 Uiso 1 1 calc R . . . .
H17B H 0.1106 0.2123 0.2973 0.041 Uiso 1 1 calc R . . . .
C18 C 0.1297(4) 0.1569(3) 0.1781(5) 0.0463(15) Uani 1 1 d . . . . .
O2A O 0.0000 -0.0511(11) 0.2500 0.049(9) Uani 0.40(7) 2 d D . . A 2
C15A C 0.0000 0.0071(10) 0.2500 0.052(7) Uani 0.40(7) 2 d DS T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Br1 Hg1 Br1 109.27(2) . 2
C3 Hg1 Br1 94.62(13) 2 .
C3 Hg1 Br1 94.62(13) . 2
C3 Hg1 Br1 98.77(13) 2 2
C3 Hg1 Br1 98.77(13) . .
C3 Hg1 C3 156.8(3) . 2
C9 O1 C8 117.2(4) . .
O2 O2 C15 74(4) 2 .
O2 O2 C15 61(5) 2 2
C15 O2 C15 13(7) . 2
C3 N1 C2 125.3(4) . .
C3 N1 C5 110.7(4) . .
C5 N1 C2 123.9(4) . .
C3 N2 C4 109.6(4) . .
C3 N2 C6 126.4(4) . .
C4 N2 C6 124.0(4) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
N1 C2 C1 112.2(5) . .
N1 C2 H2A 109.2 . .
N1 C2 H2B 109.2 . .
C1 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N1 C3 Hg1 125.3(3) . .
N1 C3 N2 105.3(4) . .
N2 C3 Hg1 129.4(3) . .
N2 C4 H4 126.1 . .
C5 C4 N2 107.8(4) . .
C5 C4 H4 126.1 . .
N1 C5 H5 126.6 . .
C4 C5 N1 106.7(4) . .
C4 C5 H5 126.6 . .
N2 C6 H6A 109.3 . .
N2 C6 H6B 109.3 . .
N2 C6 C7 111.5(4) . .
H6A C6 H6B 108.0 . .
C7 C6 H6A 109.3 . .
C7 C6 H6B 109.3 . .
C6 C7 H7A 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C8 C7 C6 113.1(4) . .
C8 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
O1 C8 C7 108.0(4) . .
O1 C8 H8A 110.1 . .
O1 C8 H8B 110.1 . .
C7 C8 H8A 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
O1 C9 C10 117.3(4) . .
O1 C9 C14 121.2(5) . .
C14 C9 C10 121.5(5) . .
C9 C10 C16 121.4(4) . .
C11 C10 C9 116.7(4) . .
C11 C10 C16 121.8(4) . .
C10 C11 C15 119.6(10) . .
C10 C11 C15 120.9(10) . 2
C10 C11 C15A 122.9(9) . .
C12 C11 C10 121.6(5) . .
C12 C11 C15 118.4(10) . .
C12 C11 C15 117.1(7) . 2
C12 C11 C15A 115.5(7) . .
C15 C11 C15 12(7) 2 .
C11 C12 H12 119.8 . .
C13 C12 C11 120.5(5) . .
C13 C12 H12 119.8 . .
C12 C13 H13 120.1 . .
C12 C13 C14 119.7(5) . .
C14 C13 H13 120.1 . .
C9 C14 C13 119.9(5) . .
C9 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
O2 C15 O2 46(5) . 2
O2 C15 C11 122(2) . 2
O2 C15 C11 115(5) 2 2
O2 C15 C11 119(3) . .
O2 C15 C11 110(4) 2 .
C11 C15 C11 119.7(13) 2 .
C15 C15 O2 61(5) 2 2
C15 C15 O2 106(3) 2 .
C15 C15 C11 95(10) 2 2
C15 C15 C11 73(7) 2 .
C10 C16 C10 114.7(6) 2 .
C17 C16 C10 108.4(3) 2 2
C17 C16 C10 108.4(3) . .
C17 C16 C10 108.6(3) . 2
C17 C16 C10 108.6(3) 2 .
C17 C16 C17 108.1(5) 2 .
C16 C17 H17A 109.0 . .
C16 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C18 C17 C16 113.0(4) . .
C18 C17 H17A 109.0 . .
C18 C17 H17B 109.0 . .
N3 C18 C17 175.8(6) . .
O2A O2A C15A 73(10) 2 .
C11 C15A C11 115.9(14) . 2
O2A C15A C11 122.0(7) 2 2
O2A C15A C11 122.0(7) . .
O2A C15A C11 122.0(7) . 2
O2A C15A C11 122.0(7) 2 .
O2A C15A O2A 0.0 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Br1 2.8597(5) 2
Hg1 Br1 2.8597(5) .
Hg1 C3 2.100(5) .
Hg1 C3 2.100(5) 2
O1 C8 1.436(6) .
O1 C9 1.377(6) .
O2 O2 1.01(12) 2
O2 C15 1.238(10) .
O2 C15 1.36(7) 2
N1 C2 1.461(6) .
N1 C3 1.345(6) .
N1 C5 1.366(6) .
N2 C3 1.347(6) .
N2 C4 1.374(6) .
N2 C6 1.469(6) .
N3 C18 1.128(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C2 1.500(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 H4 0.9500 .
C4 C5 1.326(7) .
C5 H5 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.520(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.500(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.411(7) .
C9 C14 1.378(7) .
C10 C11 1.397(8) .
C10 C16 1.535(6) .
C11 C12 1.382(7) .
C11 C15 1.500(10) .
C11 C15 1.44(3) 2
C11 C15A 1.498(10) .
C12 H12 0.9500 .
C12 C13 1.369(8) .
C13 H13 0.9500 .
C13 C14 1.393(8) .
C14 H14 0.9500 .
C15 O2 1.36(7) 2
C15 C11 1.44(3) 2
C15 C15 0.32(18) 2
C16 C10 1.534(6) 2
C16 C17 1.529(6) .
C16 C17 1.529(6) 2
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.450(8) .
O2A O2A 0.000035(16) 2
O2A C15A 1.238(10) .
C15A C11 1.498(10) 2
C15A O2A 1.238(10) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C9 C10 C11 -179.2(5) . .
O1 C9 C10 C16 -1.5(7) . .
O1 C9 C14 C13 -179.5(5) . .
O2 O2 C15 C11 -95(8) 2 2
O2 O2 C15 C11 90(7) 2 .
O2 O2 C15 C15 11(12) 2 2
N2 C4 C5 N1 -0.3(6) . .
N2 C6 C7 C8 -165.5(4) . .
C2 N1 C3 Hg1 -2.1(7) . .
C2 N1 C3 N2 178.3(4) . .
C2 N1 C5 C4 -177.7(5) . .
C3 N1 C2 C1 -98.1(6) . .
C3 N1 C5 C4 -0.6(6) . .
C3 N2 C4 C5 1.2(6) . .
C3 N2 C6 C7 -109.5(5) . .
C4 N2 C3 Hg1 178.9(4) . .
C4 N2 C3 N1 -1.5(5) . .
C4 N2 C6 C7 69.6(6) . .
C5 N1 C2 C1 78.6(6) . .
C5 N1 C3 Hg1 -179.1(3) . .
C5 N1 C3 N2 1.3(5) . .
C6 N2 C3 Hg1 -1.8(7) . .
C6 N2 C3 N1 177.7(4) . .
C6 N2 C4 C5 -178.1(5) . .
C6 C7 C8 O1 -61.8(6) . .
C8 O1 C9 C10 167.0(4) . .
C8 O1 C9 C14 -15.3(7) . .
C9 O1 C8 C7 -166.3(4) . .
C9 C10 C11 C12 -2.5(8) . .
C9 C10 C11 C15 170(4) . 2
C9 C10 C11 C15 -176(4) . .
C9 C10 C11 C15A 177.4(4) . .
C9 C10 C16 C10 -177.5(5) . 2
C9 C10 C16 C17 -56.1(5) . 2
C9 C10 C16 C17 61.1(5) . .
C10 C9 C14 C13 -1.9(8) . .
C10 C11 C12 C13 0.7(9) . .
C10 C11 C15 O2 161(4) . .
C10 C11 C15 O2 -149(4) . 2
C10 C11 C15 C11 -14(8) . 2
C10 C11 C15 C15 -100(4) . 2
C10 C11 C15A C11 0.2(4) . 2
C10 C11 C15A O2A -179.8(4) . .
C10 C11 C15A O2A -179.8(4) . 2
C10 C16 C17 C18 73.6(5) . .
C10 C16 C17 C18 -51.5(5) 2 .
C11 C10 C16 C10 0.2(3) . 2
C11 C10 C16 C17 121.5(5) . 2
C11 C10 C16 C17 -121.2(5) . .
C11 C12 C13 C14 0.6(9) . .
C12 C11 C15 O2 37(8) . 2
C12 C11 C15 O2 -12(8) . .
C12 C11 C15 C11 173(4) . 2
C12 C11 C15 C15 87(7) . 2
C12 C11 C15A C11 -179.9(6) . 2
C12 C11 C15A O2A 0.1(6) . .
C12 C11 C15A O2A 0.1(6) . 2
C12 C13 C14 C9 0.0(8) . .
C14 C9 C10 C11 3.1(7) . .
C14 C9 C10 C16 -179.2(4) . .
C15 O2 C15 O2 -11(12) 2 2
C15 O2 C15 C11 -106(17) 2 2
C15 O2 C15 C11 79(8) 2 .
C15 C11 C12 C13 -172(4) 2 .
C15 C11 C12 C13 174(4) . .
C15 C11 C15 O2 -50(3) 2 2
C15 C11 C15 O2 -99(4) 2 .
C15 C11 C15 C11 86(11) 2 2
C16 C10 C11 C12 179.8(5) . .
C16 C10 C11 C15 6(4) . .
C16 C10 C11 C15 -8(4) . 2
C16 C10 C11 C15A -0.4(7) . .
C17 C16 C17 C18 -168.9(5) 2 .
O2A O2A C15A C11 -106(17) 2 2
O2A O2A C15A C11 74(17) 2 .
C15A C11 C12 C13 -179.1(5) . .
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 0.158 0.250 -0.092 295 76 ' '
2 0.658 0.750 -0.092 295 76 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 4 0 3.829
0 0 2 3.528
