#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:55:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/16/7121650.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_7121650
loop_
_publ_author_name
'Reinholdt, Anders'
'Hill, Anthony F.'
'Bendix, Jesper'
_publ_section_title
;
 Synthons for carbide complex chemistry.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5708
_journal_page_last               5711
_journal_paper_doi               10.1039/c8cc03596b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C51 H44 Cl4 P4 Pt Ru'
_chemical_formula_sum            'C51 H44 Cl4 P4 Pt Ru'
_chemical_formula_weight         1218.70
_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
_audit_creation_date             2018-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-02-15 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.9354(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9000(9)
_cell_length_b                   21.5155(9)
_cell_length_c                   16.3370(13)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.165
_cell_measurement_theta_min      2.513
_cell_volume                     5698.3(6)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.387
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1336 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.6457.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       needle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+18.2302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5590
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03596b2.cif
_cod_data_source_block           mo_d8v2037_0m-finala
_cod_depositor_comments
'Adding full bibliography for 7121645--7121655.cif.'
_cod_database_code               7121650
_shelxl_version_number           2013-3
_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   0.746
_shelx_estimated_absorpt_t_min   0.355
_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:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C17(H17), C10(H10), C24(H24), C22(H22), C25(H25),
 C16(H16), C4(H4), C19(H19), C26(H26), C7(H7), C8(H8), C5(H5), C18(H18),
 C23(H23), C6(H6), C14(H14), C12(H12), C13(H13)
;
_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
Pt1 Pt 0.5000 0.61550(2) 0.2500 0.01182(5) Uani 1 2 d S T P
Ru1 Ru 0.5000 0.78027(2) 0.2500 0.01211(7) Uani 1 2 d S T P
Cl3 Cl 0.5000 0.50626(5) 0.2500 0.0218(2) Uani 1 2 d S T P
Cl2 Cl 0.5000 0.89649(5) 0.2500 0.0247(2) Uani 1 2 d S T P
P2 P 0.36993(5) 0.62246(3) 0.23412(5) 0.01230(15) Uani 1 1 d . . .
P1 P 0.37361(5) 0.77175(3) 0.25274(6) 0.01448(15) Uani 1 1 d . . .
Cl1 Cl 0.40418(5) 0.78678(4) 0.08197(5) 0.02236(16) Uani 1 1 d . . .
C20 C 0.3025(2) 0.61434(16) 0.3505(2) 0.0230(7) Uani 1 1 d . . .
H20 H 0.2528 0.6289 0.2968 0.028 Uiso 1 1 calc R . .
C1 C 0.5000 0.7016(2) 0.2500 0.0142(8) Uani 1 2 d S T P
C21 C 0.29271(19) 0.56947(14) 0.1477(2) 0.0152(6) Uani 1 1 d . . .
C2 C 0.32101(18) 0.69879(13) 0.1923(2) 0.0151(6) Uani 1 1 d . . .
H2A H 0.2685 0.6975 0.1919 0.018 Uiso 1 1 calc R . .
H2B H 0.3063 0.7027 0.1249 0.018 Uiso 1 1 calc R . .
C15 C 0.37309(19) 0.60587(13) 0.3446(2) 0.0149(6) Uani 1 1 d . . .
C11 C 0.2520(2) 0.93636(15) 0.1669(3) 0.0281(8) Uani 1 1 d . . .
H11 H 0.2631 0.9781 0.1891 0.034 Uiso 1 1 calc R . .
C17 C 0.4476(2) 0.57087(15) 0.5083(2) 0.0243(7) Uani 1 1 d . . .
H17 H 0.4971 0.5562 0.5621 0.029 Uiso 1 1 calc R . .
C10 C 0.3106(2) 0.89077(14) 0.2161(2) 0.0224(7) Uani 1 1 d . . .
H10 H 0.3614 0.9012 0.2718 0.027 Uiso 1 1 calc R . .
C24 C 0.1803(2) 0.48396(17) 0.0197(2) 0.0254(7) Uani 1 1 d . . .
H24 H 0.1419 0.4546 -0.0239 0.030 Uiso 1 1 calc R . .
C22 C 0.2958(2) 0.50745(15) 0.1748(2) 0.0225(7) Uani 1 1 d . . .
H22 H 0.3365 0.4945 0.2372 0.027 Uiso 1 1 calc R . .
C25 C 0.1766(2) 0.54471(17) -0.0081(2) 0.0272(7) Uani 1 1 d . . .
H25 H 0.1356 0.5575 -0.0704 0.033 Uiso 1 1 calc R . .
C3 C 0.3739(2) 0.77049(16) 0.3641(2) 0.0238(7) Uani 1 1 d . . .
C16 C 0.4453(2) 0.58395(14) 0.4238(2) 0.0195(6) Uani 1 1 d . . .
H16 H 0.4932 0.5779 0.4198 0.023 Uiso 1 1 calc R . .
C4 C 0.4415(3) 0.7438(2) 0.4457(3) 0.0396(10) Uani 1 1 d . . .
H4 H 0.4864 0.7271 0.4421 0.047 Uiso 1 1 calc R . .
C19 C 0.3059(2) 0.60132(17) 0.4356(3) 0.0287(8) Uani 1 1 d . . .
H19 H 0.2583 0.6076 0.4402 0.034 Uiso 1 1 calc R . .
C26 C 0.2335(2) 0.58752(16) 0.0561(2) 0.0228(7) Uani 1 1 d . . .
H26 H 0.2317 0.6294 0.0368 0.027 Uiso 1 1 calc R . .
C7 C 0.3089(4) 0.7889(2) 0.4557(4) 0.0561(14) Uani 1 1 d . . .
H7 H 0.2627 0.8035 0.4584 0.067 Uiso 1 1 calc R . .
C8 C 0.3075(3) 0.7908(2) 0.3692(3) 0.0431(11) Uani 1 1 d . . .
H8 H 0.2601 0.8062 0.3135 0.052 Uiso 1 1 calc R . .
C9 C 0.2949(2) 0.82954(14) 0.1836(2) 0.0196(6) Uani 1 1 d . . .
C5 C 0.4426(3) 0.7417(2) 0.5314(3) 0.0549(13) Uani 1 1 d . . .
H5 H 0.4881 0.7237 0.5864 0.066 Uiso 1 1 calc R . .
C18 C 0.3774(2) 0.57934(16) 0.5136(2) 0.0264(7) Uani 1 1 d . . .
H18 H 0.3785 0.5700 0.5711 0.032 Uiso 1 1 calc R . .
C23 C 0.2398(2) 0.46513(16) 0.1110(3) 0.0266(8) Uani 1 1 d . . .
H23 H 0.2420 0.4230 0.1295 0.032 Uiso 1 1 calc R . .
C6 C 0.3760(4) 0.7663(3) 0.5358(4) 0.0648(16) Uani 1 1 d . . .
H6 H 0.3777 0.7673 0.5950 0.078 Uiso 1 1 calc R . .
C14 C 0.2200(2) 0.81508(15) 0.1014(3) 0.0275(8) Uani 1 1 d . . .
H14 H 0.2086 0.7736 0.0783 0.033 Uiso 1 1 calc R . .
C12 C 0.1773(2) 0.92188(17) 0.0857(3) 0.0351(9) Uani 1 1 d . . .
H12 H 0.1372 0.9533 0.0528 0.042 Uiso 1 1 calc R . .
C13 C 0.1620(2) 0.86174(17) 0.0532(3) 0.0366(9) Uani 1 1 d . . .
H13 H 0.1112 0.8518 -0.0028 0.044 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
P2 Pt1 Cl3 93.667(18) . .
P2 Pt1 Cl3 93.667(18) 2_655 .
P2 Pt1 P2 172.67(4) 2_655 .
C1 Pt1 Cl3 180.0 . .
C1 Pt1 P2 86.333(18) . .
C1 Pt1 P2 86.333(18) . 2_655
P1 Ru1 Cl2 94.347(19) 2_655 .
P1 Ru1 Cl2 94.348(19) . .
P1 Ru1 P1 171.30(4) 2_655 .
Cl1 Ru1 Cl2 86.64(2) . .
Cl1 Ru1 Cl2 86.64(2) 2_655 .
Cl1 Ru1 P1 98.94(3) 2_655 .
Cl1 Ru1 P1 81.57(3) 2_655 2_655
Cl1 Ru1 P1 81.57(3) . .
Cl1 Ru1 P1 98.94(3) . 2_655
Cl1 Ru1 Cl1 173.28(4) 2_655 .
C1 Ru1 Cl2 180.0 . .
C1 Ru1 P1 85.653(19) . 2_655
C1 Ru1 P1 85.652(19) . .
C1 Ru1 Cl1 93.36(2) . 2_655
C1 Ru1 Cl1 93.36(2) . .
C21 P2 Pt1 115.08(10) . .
C21 P2 C2 102.85(14) . .
C2 P2 Pt1 113.44(10) . .
C15 P2 Pt1 112.48(10) . .
C15 P2 C21 104.65(13) . .
C15 P2 C2 107.44(14) . .
C2 P1 Ru1 108.63(10) . .
C3 P1 Ru1 121.68(12) . .
C3 P1 C2 104.25(14) . .
C3 P1 C9 102.25(16) . .
C9 P1 Ru1 115.90(11) . .
C9 P1 C2 101.86(14) . .
C15 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C19 C20 C15 119.3(3) . .
Ru1 C1 Pt1 180.0 . .
C22 C21 P2 117.8(2) . .
C26 C21 P2 122.9(2) . .
C26 C21 C22 119.3(3) . .
P2 C2 P1 122.08(17) . .
P2 C2 H2A 106.8 . .
P2 C2 H2B 106.8 . .
P1 C2 H2A 106.8 . .
P1 C2 H2B 106.8 . .
H2A C2 H2B 106.7 . .
C20 C15 P2 120.0(2) . .
C16 C15 P2 120.5(2) . .
C16 C15 C20 119.6(3) . .
C10 C11 H11 119.6 . .
C10 C11 C12 120.8(3) . .
C12 C11 H11 119.6 . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C18 C17 C16 119.6(3) . .
C11 C10 H10 120.0 . .
C11 C10 C9 119.9(3) . .
C9 C10 H10 120.0 . .
C25 C24 H24 119.7 . .
C25 C24 C23 120.5(3) . .
C23 C24 H24 119.7 . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.0(3) . .
C23 C22 H22 120.0 . .
C24 C25 H25 120.3 . .
C24 C25 C26 119.4(3) . .
C26 C25 H25 120.3 . .
C4 C3 P1 119.2(3) . .
C8 C3 P1 121.7(3) . .
C8 C3 C4 119.0(4) . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.5(3) . .
C17 C16 H16 119.7 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C20 C19 H19 119.6 . .
C18 C19 C20 120.9(3) . .
C18 C19 H19 119.6 . .
C21 C26 C25 120.6(3) . .
C21 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.4(4) . .
C3 C8 C7 120.6(5) . .
C3 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C10 C9 P1 117.7(3) . .
C10 C9 C14 119.2(3) . .
C14 C9 P1 123.1(2) . .
C4 C5 H5 120.3 . .
C4 C5 C6 119.4(5) . .
C6 C5 H5 120.3 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.1(3) . .
C19 C18 H18 119.9 . .
C24 C23 H23 119.9 . .
C22 C23 C24 120.2(3) . .
C22 C23 H23 119.9 . .
C7 C6 C5 120.2(4) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C9 C14 H14 120.1 . .
C13 C14 C9 119.8(3) . .
C13 C14 H14 120.1 . .
C11 C12 H12 120.3 . .
C13 C12 C11 119.4(3) . .
C13 C12 H12 120.3 . .
C14 C13 H13 119.6 . .
C12 C13 C14 120.9(4) . .
C12 C13 H13 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl3 2.3504(10) .
Pt1 P2 2.3404(7) 2_655
Pt1 P2 2.3404(7) .
Pt1 C1 1.853(4) .
Ru1 Cl2 2.5005(11) .
Ru1 P1 2.4190(8) 2_655
Ru1 P1 2.4191(8) .
Ru1 Cl1 2.3924(8) 2_655
Ru1 Cl1 2.3924(8) .
Ru1 C1 1.692(4) .
P2 C21 1.818(3) .
P2 C2 1.836(3) .
P2 C15 1.810(3) .
P1 C2 1.849(3) .
P1 C3 1.816(3) .
P1 C9 1.818(3) .
C20 H20 0.9500 .
C20 C15 1.398(4) .
C20 C19 1.387(5) .
C21 C22 1.398(4) .
C21 C26 1.386(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C15 C16 1.393(4) .
C11 H11 0.9500 .
C11 C10 1.385(5) .
C11 C12 1.388(5) .
C17 H17 0.9500 .
C17 C16 1.387(4) .
C17 C18 1.386(5) .
C10 H10 0.9500 .
C10 C9 1.394(4) .
C24 H24 0.9500 .
C24 C25 1.373(5) .
C24 C23 1.388(5) .
C22 H22 0.9500 .
C22 C23 1.379(5) .
C25 H25 0.9500 .
C25 C26 1.395(5) .
C3 C4 1.411(6) .
C3 C8 1.371(5) .
C16 H16 0.9500 .
C4 H4 0.9500 .
C4 C5 1.388(6) .
C19 H19 0.9500 .
C19 C18 1.380(5) .
C26 H26 0.9500 .
C7 H7 0.9500 .
C7 C8 1.400(6) .
C7 C6 1.361(8) .
C8 H8 0.9500 .
C9 C14 1.397(5) .
C5 H5 0.9500 .
C5 C6 1.402(8) .
C18 H18 0.9500 .
C23 H23 0.9500 .
C6 H6 0.9500 .
C14 H14 0.9500 .
C14 C13 1.393(5) .
C12 H12 0.9500 .
C12 C13 1.372(5) .
C13 H13 0.9500 .
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
Pt1 P2 C21 C22 78.2(2)
Pt1 P2 C21 C26 -99.6(3)
Pt1 P2 C2 P1 -53.5(2)
Pt1 P2 C15 C20 173.2(2)
Pt1 P2 C15 C16 -7.5(3)
Ru1 P1 C2 P2 59.44(19)
Ru1 P1 C3 C4 -31.9(3)
Ru1 P1 C3 C8 152.9(3)
Ru1 P1 C9 C10 -69.0(3)
Ru1 P1 C9 C14 112.1(3)
P2 C21 C22 C23 -178.4(3)
P2 C21 C26 C25 178.8(3)
P2 C15 C16 C17 -179.6(2)
P1 C3 C4 C5 -179.3(3)
P1 C3 C8 C7 179.5(4)
P1 C9 C14 C13 178.8(3)
C20 C15 C16 C17 -0.4(5)
C20 C19 C18 C17 1.0(5)
C21 P2 C2 P1 -178.48(18)
C21 P2 C15 C20 -61.2(3)
C21 P2 C15 C16 118.1(3)
C21 C22 C23 C24 0.0(5)
C2 P2 C21 C22 -158.0(2)
C2 P2 C21 C26 24.3(3)
C2 P2 C15 C20 47.7(3)
C2 P2 C15 C16 -133.1(2)
C2 P1 C3 C4 91.1(3)
C2 P1 C3 C8 -84.1(3)
C2 P1 C9 C10 173.3(3)
C2 P1 C9 C14 -5.6(3)
C15 P2 C21 C22 -45.8(3)
C15 P2 C21 C26 136.5(3)
C15 P2 C2 P1 71.4(2)
C15 C20 C19 C18 -1.0(5)
C11 C10 C9 P1 -178.9(3)
C11 C10 C9 C14 0.2(5)
C11 C12 C13 C14 0.8(6)
C10 C11 C12 C13 -0.8(6)
C10 C9 C14 C13 -0.2(5)
C24 C25 C26 C21 -1.0(5)
C22 C21 C26 C25 1.1(5)
C25 C24 C23 C22 0.1(5)
C3 P1 C2 P2 -71.7(2)
C3 P1 C9 C10 65.7(3)
C3 P1 C9 C14 -113.3(3)
C3 C4 C5 C6 0.0(7)
C16 C17 C18 C19 -0.7(5)
C4 C3 C8 C7 4.3(6)
C4 C5 C6 C7 3.6(8)
C19 C20 C15 P2 179.9(3)
C19 C20 C15 C16 0.6(5)
C26 C21 C22 C23 -0.6(5)
C8 C3 C4 C5 -4.0(6)
C8 C7 C6 C5 -3.4(8)
C9 P1 C2 P2 -177.75(18)
C9 P1 C3 C4 -163.1(3)
C9 P1 C3 C8 21.7(4)
C9 C14 C13 C12 -0.3(6)
C18 C17 C16 C15 0.4(5)
C23 C24 C25 C26 0.4(5)
C6 C7 C8 C3 -0.7(8)
C12 C11 C10 C9 0.3(5)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.500 -0.694 813.3 116.3
2 0.500 0.000 -0.405 813.3 116.3
