#------------------------------------------------------------------------------
#$Date: 2026-03-21 02:51:48 +0100 (Sat 21 de Mar de 2026) $
#$Revision: 305160 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/10/7161088.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_7161088
loop_
_publ_author_name
'Wang, Yan-Bo'
'Cui, Yan-Zhao'
'Li, He'
'Liu, Huiyi'
'Yuan, Hao-Qi'
'Zhou, Hao-Tian'
'Wang, Xiao-Sai'
_publ_section_title
;
 Pyridine-boryl radicals-mediated reductive homocoupling of para-quinone
 methides
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D6OB00078A
_journal_year                    2025
_chemical_formula_moiety         'C34 H56 O8 P2'
_chemical_formula_sum            'C34 H56 O8 P2'
_chemical_formula_weight         654.72
_chemical_name_systematic        CYZ-391
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-01-13 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   25.8020(11)
_cell_length_b                   25.802
_cell_length_c                   31.0745(17)
_cell_measurement_reflns_used    8913
_cell_measurement_temperature    219
_cell_measurement_theta_max      27.700
_cell_measurement_theta_min      2.245
_cell_volume                     17916.0(12)
_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_temperature      219.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.937
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.0479
_exptl_absorpt_correction_T_min  0.0177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       block
_exptl_crystal_F_000             6372
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0530
_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)+(0.0433P)²+27.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4949
_reflns_number_total             7021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ob00078a2.cif
_cod_data_source_block           m16028_0m_sq
_cod_original_cell_volume        17916.0(18)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7161088
_shelx_shelxl_version_number     2018/3
_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   0.988
_shelx_estimated_absorpt_t_min   0.985
_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. Restrained distances
 C015-H01P
 0.96 with sigma of 0.02
 C015-H01Q
 0.96 with sigma of 0.02
 C015-H01R
 0.96 with sigma of 0.02
 C010-H01B
 0.96 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00H(H00H)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00N(H00N)
3.c Idealised Me refined as rotating group:
 C00S(H00B,H00G,H00I), C00T(H00J,H00K,H00L), C00V(H00M,H00O,H00P), C00X(H00T,
 H00U,H00V), C00Y(H00W,H00X,H00Y), C00Z(H00Z,H,HA), C011(H01D,H01E,H01F),
 C012(H01G,H01H,H01I), C014(H01M,H01N,H01O), C016(H01S,H01T,H01U), C017(H01V,
 H01W,H01X), C018(H01Y,HB,HC)
3.d Idealised tetrahedral OH refined as rotating group:
 O008(H008), O00A(H00A)
;
_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
P001 P 0.64806(3) 0.70785(3) 0.35865(2) 0.03363(18) Uani 1 1 d . . . . .
P002 P 0.59235(3) 0.64318(3) 0.46251(2) 0.03633(19) Uani 1 1 d . . . . .
O003 O 0.69282(8) 0.76388(8) 0.33122(6) 0.0396(5) Uani 1 1 d . . . . .
O004 O 0.60516(8) 0.69979(8) 0.48232(6) 0.0439(5) Uani 1 1 d . . . . .
O005 O 0.60712(8) 0.72982(8) 0.37938(6) 0.0399(5) Uani 1 1 d . . . . .
O006 O 0.61883(8) 0.65252(8) 0.33354(6) 0.0420(5) Uani 1 1 d . . . . .
O007 O 0.53998(8) 0.61508(9) 0.42906(6) 0.0455(5) Uani 1 1 d . . . . .
O008 O 0.79963(9) 0.59704(9) 0.54184(7) 0.0461(5) Uani 1 1 d . . . . .
H008 H 0.830414 0.602041 0.529640 0.069 Uiso 1 1 calc GR . . . .
O009 O 0.57178(9) 0.59067(9) 0.49606(7) 0.0480(5) Uani 1 1 d . . . . .
O00A O 0.91587(8) 0.74952(8) 0.34704(8) 0.0520(6) Uani 1 1 d . . . . .
H00A H 0.918725 0.718944 0.345363 0.078 Uiso 1 1 calc GR . . . .
C00B C 0.74899(11) 0.71442(12) 0.38904(8) 0.0324(6) Uani 1 1 d . . . . .
C00C C 0.65336(11) 0.64608(12) 0.43155(9) 0.0343(6) Uani 1 1 d . . . . .
H00C H 0.635457 0.612615 0.410702 0.041 Uiso 1 1 calc R . . . .
C00D C 0.74093(11) 0.67981(12) 0.48332(8) 0.0350(6) Uani 1 1 d . . . . .
H00D H 0.747636 0.719010 0.480913 0.042 Uiso 1 1 calc R . . . .
C00E C 0.75585(12) 0.66803(12) 0.37420(9) 0.0364(6) Uani 1 1 d . . . . .
H00E H 0.722078 0.629464 0.373067 0.044 Uiso 1 1 calc R . . . .
C00F C 0.79829(11) 0.77176(12) 0.38938(9) 0.0351(6) Uani 1 1 d . . . . .
H00F H 0.793779 0.803503 0.399750 0.042 Uiso 1 1 calc R . . . .
C00G C 0.76649(12) 0.61020(12) 0.51357(9) 0.0370(6) Uani 1 1 d . . . . .
C00H C 0.68889(11) 0.70457(12) 0.40520(9) 0.0344(6) Uani 1 1 d . . . . .
H00H H 0.696879 0.738511 0.424282 0.041 Uiso 1 1 calc R . . . .
C00I C 0.69301(11) 0.63434(12) 0.46157(8) 0.0338(6) Uani 1 1 d . . . . .
C00J C 0.85425(11) 0.78372(12) 0.37482(9) 0.0353(6) Uani 1 1 d . . . . .
C00K C 0.77960(11) 0.66993(12) 0.50859(9) 0.0353(6) Uani 1 1 d . . . . .
C00L C 0.85975(11) 0.73440(12) 0.36074(9) 0.0372(6) Uani 1 1 d . . . . .
C00M C 0.83597(12) 0.72373(12) 0.52805(9) 0.0380(6) Uani 1 1 d . . . . .
C00N C 0.68207(12) 0.57597(12) 0.46659(9) 0.0371(6) Uani 1 1 d . . . . .
H00N H 0.649795 0.544794 0.451742 0.044 Uiso 1 1 calc R . . . .
C00O C 0.81073(12) 0.67579(12) 0.36081(9) 0.0372(6) Uani 1 1 d . . . . .
C00P C 0.90795(12) 0.84783(12) 0.37619(10) 0.0406(7) Uani 1 1 d . . . . .
C00Q C 0.71719(12) 0.56240(12) 0.49274(9) 0.0374(6) Uani 1 1 d . . . . .
C00R C 0.81667(13) 0.62078(12) 0.34925(10) 0.0456(7) Uani 1 1 d . . . . .
C00S C 0.89192(12) 0.72830(13) 0.50652(10) 0.0437(7) Uani 1 1 d . . . . .
H00B H 0.893683 0.692325 0.512544 0.065 Uiso 1 1 calc GR . . . .
H00G H 0.927488 0.762817 0.517790 0.065 Uiso 1 1 calc GR . . . .
H00I H 0.889793 0.732621 0.475661 0.065 Uiso 1 1 calc GR . . . .
C00T C 0.83824(13) 0.78324(12) 0.51853(10) 0.0447(7) Uani 1 1 d . . . . .
H00J H 0.838156 0.788670 0.487648 0.067 Uiso 1 1 calc GR . . . .
H00K H 0.874415 0.815951 0.530786 0.067 Uiso 1 1 calc GR . . . .
H00L H 0.803572 0.782678 0.531144 0.067 Uiso 1 1 calc GR . . . .
C00U C 0.70242(13) 0.49686(13) 0.49826(10) 0.0471(7) Uani 1 1 d . . . . .
C00V C 0.95652(13) 0.85067(13) 0.40682(11) 0.0495(8) Uani 1 1 d . . . . .
H00M H 0.939841 0.838304 0.435450 0.074 Uiso 1 1 calc GR . . . .
H00O H 0.989951 0.891328 0.407869 0.074 Uiso 1 1 calc GR . . . .
H00P H 0.970230 0.824149 0.396373 0.074 Uiso 1 1 calc GR . . . .
C00W C 0.83879(16) 0.71874(17) 0.57683(10) 0.0485(8) Uani 1 1 d . . . . .
C00X C 0.56660(13) 0.74038(14) 0.35409(10) 0.0479(8) Uani 1 1 d . . . . .
H00T H 0.545344 0.707588 0.334034 0.072 Uiso 1 1 calc GR . . . .
H00U H 0.589020 0.777514 0.338244 0.072 Uiso 1 1 calc GR . . . .
H00V H 0.538112 0.743145 0.372936 0.072 Uiso 1 1 calc GR . . . .
C00Y C 0.85830(15) 0.61475(14) 0.38186(12) 0.0583(9) Uani 1 1 d . . . . .
H00W H 0.897914 0.649789 0.380174 0.087 Uiso 1 1 calc GR . . . .
H00X H 0.860707 0.579266 0.375268 0.087 Uiso 1 1 calc GR . . . .
H00Y H 0.842490 0.611389 0.410690 0.087 Uiso 1 1 calc GR . . . .
C00Z C 0.83869(15) 0.62445(14) 0.30280(11) 0.0555(9) Uani 1 1 d . . . . .
H00Z H 0.808999 0.623120 0.282982 0.083 Uiso 1 1 calc GR . . . .
H H 0.844851 0.590937 0.297218 0.083 Uiso 1 1 calc GR . . . .
HA H 0.876104 0.661629 0.298888 0.083 Uiso 1 1 calc GR . . . .
C010 C 0.75510(18) 0.48973(16) 0.48164(15) 0.0612(10) Uani 1 1 d D . . . .
C011 C 0.93377(14) 0.86896(14) 0.33120(11) 0.0530(8) Uani 1 1 d . . . . .
H01D H 0.948277 0.843440 0.320008 0.080 Uiso 1 1 calc GR . . . .
H01E H 0.966593 0.909912 0.332664 0.080 Uiso 1 1 calc GR . . . .
H01F H 0.902853 0.866948 0.312348 0.080 Uiso 1 1 calc GR . . . .
C012 C 0.72397(14) 0.75785(15) 0.29442(9) 0.0508(8) Uani 1 1 d . . . . .
H01G H 0.735184 0.791153 0.274922 0.076 Uiso 1 1 calc GR . . . .
H01H H 0.697913 0.720605 0.279624 0.076 Uiso 1 1 calc GR . . . .
H01I H 0.759661 0.757747 0.304114 0.076 Uiso 1 1 calc GR . . . .
C013 C 0.88998(16) 0.89233(14) 0.39343(14) 0.0542(9) Uani 1 1 d . . . . .
C014 C 0.64717(15) 0.45375(13) 0.47206(12) 0.0582(9) Uani 1 1 d . . . . .
H01M H 0.613233 0.457602 0.481006 0.087 Uiso 1 1 calc GR . . . .
H01N H 0.638391 0.413002 0.476877 0.087 Uiso 1 1 calc GR . . . .
H01O H 0.654900 0.463343 0.441717 0.087 Uiso 1 1 calc GR . . . .
C015 C 0.75564(17) 0.56222(15) 0.35175(16) 0.0635(11) Uani 1 1 d D . . . .
C016 C 0.68892(16) 0.47783(15) 0.54564(11) 0.0639(10) Uani 1 1 d . . . . .
H01S H 0.724915 0.500552 0.562639 0.096 Uiso 1 1 calc GR . . . .
H01T H 0.675407 0.435479 0.548139 0.096 Uiso 1 1 calc GR . . . .
H01U H 0.657910 0.485454 0.556053 0.096 Uiso 1 1 calc GR . . . .
C017 C 0.59412(19) 0.60197(19) 0.53980(11) 0.0751(11) Uani 1 1 d . . . . .
H01V H 0.631336 0.601287 0.541099 0.113 Uiso 1 1 calc GR . . . .
H01W H 0.564884 0.571305 0.558640 0.113 Uiso 1 1 calc GR . . . .
H01X H 0.601107 0.640886 0.548970 0.113 Uiso 1 1 calc GR . . . .
C018 C 0.48143(15) 0.6043(2) 0.44017(14) 0.0959(16) Uani 1 1 d . . . . .
H01Y H 0.453558 0.581749 0.417329 0.144 Uiso 1 1 calc GR . . . .
HB H 0.482648 0.642200 0.443935 0.144 Uiso 1 1 calc GR . . . .
HC H 0.468498 0.581616 0.466757 0.144 Uiso 1 1 calc GR . . . .
H01J H 0.8774(14) 0.8847(14) 0.4261(11) 0.056(10) Uiso 1 1 d . . . . .
H01K H 0.9252(16) 0.9318(16) 0.3978(11) 0.068(10) Uiso 1 1 d . . . . .
H01L H 0.8586(14) 0.8918(13) 0.3771(10) 0.046(8) Uiso 1 1 d . . . . .
H01P H 0.7615(16) 0.5287(12) 0.3469(12) 0.083(12) Uiso 1 1 d D . . . .
H01Q H 0.7290(16) 0.5618(18) 0.3293(10) 0.091(15) Uiso 1 1 d D . . . .
H01R H 0.7412(16) 0.5558(16) 0.3819(7) 0.079(12) Uiso 1 1 d D . . . .
H00Q H 0.8065(16) 0.7208(14) 0.5905(11) 0.062(10) Uiso 1 1 d . . . . .
H00R H 0.8740(14) 0.7513(14) 0.5883(10) 0.051(9) Uiso 1 1 d . . . . .
H00S H 0.8399(15) 0.6830(16) 0.5848(11) 0.066(11) Uiso 1 1 d . . . . .
H01A H 0.7925(15) 0.5162(15) 0.4977(10) 0.060(10) Uiso 1 1 d . . . . .
H01B H 0.7430(14) 0.4476(9) 0.4840(11) 0.067(10) Uiso 1 1 d D . . . .
H01C H 0.7626(16) 0.5010(16) 0.4512(12) 0.071(12) Uiso 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O003 P001 C00H 107.31(11) . . ?
O005 P001 O003 102.01(10) . . ?
O005 P001 C00H 101.61(11) . . ?
O006 P001 O003 113.00(11) . . ?
O006 P001 O005 117.46(11) . . ?
O006 P001 C00H 114.05(12) . . ?
O004 P002 O007 116.98(12) . . ?
O004 P002 O009 113.00(12) . . ?
O004 P002 C00C 115.07(12) . . ?
O007 P002 O009 101.50(11) . . ?
O007 P002 C00C 101.38(11) . . ?
O009 P002 C00C 107.36(12) . . ?
C012 O003 P001 121.31(18) . . ?
C00X O005 P001 121.98(18) . . ?
C018 O007 P002 120.7(2) . . ?
C00G O008 H008 109.5 . . ?
C017 O009 P002 121.3(2) . . ?
C00L O00A H00A 109.5 . . ?
C00E C00B C00F 118.8(2) . . ?
C00E C00B C00H 121.9(2) . . ?
C00F C00B C00H 119.3(2) . . ?
P002 C00C H00C 107.1 . . ?
C00H C00C P002 113.49(18) . . ?
C00H C00C H00C 107.1 . . ?
C00I C00C P002 108.81(18) . . ?
C00I C00C H00C 107.1 . . ?
C00I C00C C00H 112.8(2) . . ?
C00I C00D H00D 118.7 . . ?
C00I C00D C00K 122.7(3) . . ?
C00K C00D H00D 118.7 . . ?
C00B C00E H00E 118.7 . . ?
C00B C00E C00O 122.7(2) . . ?
C00O C00E H00E 118.7 . . ?
C00B C00F H00F 119.0 . . ?
C00B C00F C00J 122.0(2) . . ?
C00J C00F H00F 119.0 . . ?
O008 C00G C00K 119.9(2) . . ?
O008 C00G C00Q 118.4(2) . . ?
C00Q C00G C00K 121.6(2) . . ?
P001 C00H H00H 107.8 . . ?
C00B C00H P001 107.15(18) . . ?
C00B C00H C00C 113.1(2) . . ?
C00B C00H H00H 107.8 . . ?
C00C C00H P001 113.05(18) . . ?
C00C C00H H00H 107.8 . . ?
C00D C00I C00C 122.4(2) . . ?
C00D C00I C00N 118.3(2) . . ?
C00N C00I C00C 119.3(2) . . ?
C00F C00J C00L 117.3(2) . . ?
C00F C00J C00P 120.4(2) . . ?
C00L C00J C00P 122.2(2) . . ?
C00D C00K C00G 117.4(2) . . ?
C00D C00K C00M 119.7(2) . . ?
C00G C00K C00M 122.8(2) . . ?
O00A C00L C00J 114.0(2) . . ?
O00A C00L C00O 124.3(2) . . ?
C00O C00L C00J 121.7(2) . . ?
C00S C00M C00K 108.9(2) . . ?
C00T C00M C00K 111.8(2) . . ?
C00T C00M C00S 105.9(2) . . ?
C00W C00M C00K 112.1(2) . . ?
C00W C00M C00S 110.8(2) . . ?
C00W C00M C00T 107.2(3) . . ?
C00I C00N H00N 118.9 . . ?
C00Q C00N C00I 122.2(3) . . ?
C00Q C00N H00N 118.9 . . ?
C00E C00O C00L 117.3(2) . . ?
C00E C00O C00R 119.9(2) . . ?
C00L C00O C00R 122.6(2) . . ?
C00J C00P C00V 109.9(2) . . ?
C011 C00P C00J 110.9(2) . . ?
C011 C00P C00V 110.4(2) . . ?
C011 C00P C013 107.1(3) . . ?
C013 C00P C00J 111.6(2) . . ?
C013 C00P C00V 106.9(3) . . ?
C00G C00Q C00U 121.8(2) . . ?
C00N C00Q C00G 117.8(2) . . ?
C00N C00Q C00U 120.4(2) . . ?
C00O C00R C015 111.5(2) . . ?
C00Y C00R C00O 109.6(3) . . ?
C00Y C00R C015 106.8(3) . . ?
C00Z C00R C00O 111.4(2) . . ?
C00Z C00R C00Y 111.7(3) . . ?
C00Z C00R C015 105.8(3) . . ?
C00M C00S H00B 109.5 . . ?
C00M C00S H00G 109.5 . . ?
C00M C00S H00I 109.5 . . ?
H00B C00S H00G 109.5 . . ?
H00B C00S H00I 109.5 . . ?
H00G C00S H00I 109.5 . . ?
C00M C00T H00J 109.5 . . ?
C00M C00T H00K 109.5 . . ?
C00M C00T H00L 109.5 . . ?
H00J C00T H00K 109.5 . . ?
H00J C00T H00L 109.5 . . ?
H00K C00T H00L 109.5 . . ?
C00Q C00U C010 110.0(3) . . ?
C014 C00U C00Q 111.5(2) . . ?
C014 C00U C010 106.9(3) . . ?
C014 C00U C016 107.3(3) . . ?
C016 C00U C00Q 110.4(3) . . ?
C016 C00U C010 110.7(3) . . ?
C00P C00V H00M 109.5 . . ?
C00P C00V H00O 109.5 . . ?
C00P C00V H00P 109.5 . . ?
H00M C00V H00O 109.5 . . ?
H00M C00V H00P 109.5 . . ?
H00O C00V H00P 109.5 . . ?
C00M C00W H00Q 111(2) . . ?
C00M C00W H00R 111.4(19) . . ?
C00M C00W H00S 111(2) . . ?
H00Q C00W H00R 105(3) . . ?
H00Q C00W H00S 112(3) . . ?
H00R C00W H00S 106(3) . . ?
O005 C00X H00T 109.5 . . ?
O005 C00X H00U 109.5 . . ?
O005 C00X H00V 109.5 . . ?
H00T C00X H00U 109.5 . . ?
H00T C00X H00V 109.5 . . ?
H00U C00X H00V 109.5 . . ?
C00R C00Y H00W 109.5 . . ?
C00R C00Y H00X 109.5 . . ?
C00R C00Y H00Y 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
H00W C00Y H00Y 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
C00R C00Z H00Z 109.5 . . ?
C00R C00Z H 109.5 . . ?
C00R C00Z HA 109.5 . . ?
H00Z C00Z H 109.5 . . ?
H00Z C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?
C00U C010 H01A 111.0(19) . . ?
C00U C010 H01B 107(2) . . ?
C00U C010 H01C 110(2) . . ?
H01A C010 H01B 113(3) . . ?
H01A C010 H01C 107(3) . . ?
H01B C010 H01C 108(3) . . ?
C00P C011 H01D 109.5 . . ?
C00P C011 H01E 109.5 . . ?
C00P C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
O003 C012 H01G 109.5 . . ?
O003 C012 H01H 109.5 . . ?
O003 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00P C013 H01J 112.1(17) . . ?
C00P C013 H01K 111(2) . . ?
C00P C013 H01L 112.1(18) . . ?
H01J C013 H01K 96(3) . . ?
H01J C013 H01L 109(2) . . ?
H01K C013 H01L 116(3) . . ?
C00U C014 H01M 109.5 . . ?
C00U C014 H01N 109.5 . . ?
C00U C014 H01O 109.5 . . ?
H01M C014 H01N 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C00R C015 H01P 109(2) . . ?
C00R C015 H01Q 110(2) . . ?
C00R C015 H01R 109(2) . . ?
H01P C015 H01Q 108(3) . . ?
H01P C015 H01R 102(3) . . ?
H01Q C015 H01R 118(3) . . ?
C00U C016 H01S 109.5 . . ?
C00U C016 H01T 109.5 . . ?
C00U C016 H01U 109.5 . . ?
H01S C016 H01T 109.5 . . ?
H01S C016 H01U 109.5 . . ?
H01T C016 H01U 109.5 . . ?
O009 C017 H01V 109.5 . . ?
O009 C017 H01W 109.5 . . ?
O009 C017 H01X 109.5 . . ?
H01V C017 H01W 109.5 . . ?
H01V C017 H01X 109.5 . . ?
H01W C017 H01X 109.5 . . ?
O007 C018 H01Y 109.5 . . ?
O007 C018 HB 109.5 . . ?
O007 C018 HC 109.5 . . ?
H01Y C018 HB 109.5 . . ?
H01Y C018 HC 109.5 . . ?
HB C018 HC 109.5 . . ?
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
P001 O003 1.5750(19) . ?
P001 O005 1.5655(19) . ?
P001 O006 1.4627(19) . ?
P001 C00H 1.816(3) . ?
P002 O004 1.463(2) . ?
P002 O007 1.566(2) . ?
P002 O009 1.577(2) . ?
P002 C00C 1.814(3) . ?
O003 C012 1.450(3) . ?
O005 C00X 1.439(3) . ?
O007 C018 1.435(4) . ?
O008 H008 0.8300 . ?
O008 C00G 1.381(3) . ?
O009 C017 1.448(4) . ?
O00A H00A 0.8300 . ?
O00A C00L 1.366(3) . ?
C00B C00E 1.374(4) . ?
C00B C00F 1.387(4) . ?
C00B C00H 1.526(3) . ?
C00C H00C 0.9900 . ?
C00C C00H 1.551(4) . ?
C00C C00I 1.523(4) . ?
C00D H00D 0.9400 . ?
C00D C00I 1.382(4) . ?
C00D C00K 1.390(4) . ?
C00E H00E 0.9400 . ?
C00E C00O 1.391(4) . ?
C00F H00F 0.9400 . ?
C00F C00J 1.393(4) . ?
C00G C00K 1.412(4) . ?
C00G C00Q 1.410(4) . ?
C00H H00H 0.9900 . ?
C00I C00N 1.396(4) . ?
C00J C00L 1.418(4) . ?
C00J C00P 1.538(4) . ?
C00K C00M 1.546(4) . ?
C00L C00O 1.405(4) . ?
C00M C00S 1.541(4) . ?
C00M C00T 1.536(4) . ?
C00M C00W 1.526(4) . ?
C00N H00N 0.9400 . ?
C00N C00Q 1.386(4) . ?
C00O C00R 1.544(4) . ?
C00P C00V 1.546(4) . ?
C00P C011 1.527(4) . ?
C00P C013 1.534(4) . ?
C00Q C00U 1.546(4) . ?
C00R C00Y 1.540(5) . ?
C00R C00Z 1.537(4) . ?
C00R C015 1.546(4) . ?
C00S H00B 0.9700 . ?
C00S H00G 0.9700 . ?
C00S H00I 0.9700 . ?
C00T H00J 0.9700 . ?
C00T H00K 0.9700 . ?
C00T H00L 0.9700 . ?
C00U C010 1.548(5) . ?
C00U C014 1.532(4) . ?
C00U C016 1.536(5) . ?
C00V H00M 0.9700 . ?
C00V H00O 0.9700 . ?
C00V H00P 0.9700 . ?
C00W H00Q 0.96(3) . ?
C00W H00R 0.95(3) . ?
C00W H00S 0.97(4) . ?
C00X H00T 0.9700 . ?
C00X H00U 0.9700 . ?
C00X H00V 0.9700 . ?
C00Y H00W 0.9700 . ?
C00Y H00X 0.9700 . ?
C00Y H00Y 0.9700 . ?
C00Z H00Z 0.9700 . ?
C00Z H 0.9700 . ?
C00Z HA 0.9700 . ?
C010 H01A 0.99(3) . ?
C010 H01B 0.972(18) . ?
C010 H01C 0.98(4) . ?
C011 H01D 0.9700 . ?
C011 H01E 0.9700 . ?
C011 H01F 0.9700 . ?
C012 H01G 0.9700 . ?
C012 H01H 0.9700 . ?
C012 H01I 0.9700 . ?
C013 H01J 1.05(3) . ?
C013 H01K 0.98(4) . ?
C013 H01L 0.95(3) . ?
C014 H01M 0.9700 . ?
C014 H01N 0.9700 . ?
C014 H01O 0.9700 . ?
C015 H01P 0.963(18) . ?
C015 H01Q 0.977(18) . ?
C015 H01R 0.992(18) . ?
C016 H01S 0.9700 . ?
C016 H01T 0.9700 . ?
C016 H01U 0.9700 . ?
C017 H01V 0.9700 . ?
C017 H01W 0.9700 . ?
C017 H01X 0.9700 . ?
C018 H01Y 0.9700 . ?
C018 HB 0.9700 . ?
C018 HC 0.9700 . ?
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 0.000 0.000 0.000 584 51 ' '
2 0.000 0.000 0.500 113 11 ' '
3 0.025 0.297 0.564 13 1 ' '
4 0.037 0.395 0.231 12 1 ' '
5 0.062 0.692 0.103 14 1 ' '
6 0.333 0.667 0.667 575 50 ' '
7 0.333 0.667 0.167 112 11 ' '
8 0.271 0.975 0.564 13 1 ' '
9 0.296 0.271 0.436 13 1 ' '
10 0.308 0.370 0.103 12 1 ' '
11 0.359 0.963 0.231 12 1 ' '
12 0.370 0.062 0.897 12 1 ' '
13 0.395 0.359 0.769 11 0 ' '
14 0.667 0.333 0.333 575 50 ' '
15 0.667 0.333 0.833 111 11 ' '
16 0.604 0.641 0.231 11 0 ' '
17 0.630 0.938 0.103 12 1 ' '
18 0.641 0.037 0.769 12 1 ' '
19 0.692 0.630 0.897 12 1 ' '
20 0.703 0.729 0.564 13 1 ' '
21 0.729 0.025 0.436 13 1 ' '
22 0.938 0.308 0.897 14 1 ' '
23 0.963 0.605 0.769 12 1 ' '
24 0.975 0.703 0.436 13 1 ' '
