#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:18:43 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060353.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_7060353
loop_
_publ_author_name
'Katkova, Svetlana A.'
'Luzyanin, Konstantin V.'
'Novikov, Alexander S.'
'Kinzhalov, Mikhail A.'
_publ_section_title
;
 Modulation of luminescence properties for
 [cyclometalated]-PtII(isocyanide) complexes upon co-crystallisation with
 halosubstituted perfluorinated arenes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2948
_journal_page_last               2952
_journal_paper_doi               10.1039/D0NJ05457G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C18 H13 Cl N2 Pt'
_chemical_formula_sum            'C18 H13 Cl N2 Pt'
_chemical_formula_weight         487.84
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.586(3)
_cell_angle_beta                 94.844(3)
_cell_angle_gamma                113.816(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2106(4)
_cell_length_b                   10.6023(4)
_cell_length_c                   16.3217(5)
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0580
_cell_measurement_theta_min      3.0140
_cell_volume                     1508.48(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   1.00    6.47    --  -25.43 -83.00 153.00   25
  2  ω    -81.00 -42.00   1.00    6.47    --  -25.43-178.00 120.00   39
  3  ω    -94.00 -10.00   1.00    6.47    --  -25.43 -38.00   0.00   84
  4  ω    -91.00 -61.00   1.00    6.47    --  -25.43-178.00-150.00   30
  5  ω     16.00  66.00   1.00    6.47    --   26.37 -99.00  30.00   50
  6  ω      6.00  68.00   1.00    6.47    --   26.37 -99.00 150.00   62
  7  ω     -6.00  43.00   1.00    6.47    --   26.37  83.00 -86.00   49
  8  ω    -39.00  99.00   1.00    6.47    --   26.37   0.00  30.00  138
  9  ω    -23.00   7.00   1.00    6.47    --  -25.43 -83.00 153.00   30
 10  ω   -101.00 -60.00   1.00    6.47    --  -25.43-178.00 150.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053556000
_diffrn_orient_matrix_UB_12      -0.0555831000
_diffrn_orient_matrix_UB_13      -0.0340337000
_diffrn_orient_matrix_UB_21      -0.0726404000
_diffrn_orient_matrix_UB_22      -0.0224751000
_diffrn_orient_matrix_UB_23      -0.0225059000
_diffrn_orient_matrix_UB_31      0.0278594000
_diffrn_orient_matrix_UB_32      0.0500235000
_diffrn_orient_matrix_UB_33      -0.0224460000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16048
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0238
_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)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5411
_reflns_number_total             6838
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 53.3173° 
 around [0.41 0.27 -0.87] (reciprocal) or [0.77 0.51 -0.37] (direct)
;
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           11973-13643_i-9_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_original_cell_volume        1508.48(11)
_cod_database_code               7060353
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 Cl N2 Pt'
_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   0.396
_shelx_estimated_absorpt_t_min   0.280
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C11(H11), C4(H4), C14(H14), C28(H28), C32(H32), C5(H5), C3(H3),
 C8(H8), C26(H26), C21(H21), C17(H17), C27(H27), C34(H34), C10(H10), C35(H35),
 C9(H9), C22(H22), C6(H6), C25(H25), C7(H7), C23(H23), C15(H15), C33(H33),
 C16(H16), C24(H24)
;
_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 3.449
_oxdiff_exptl_absorpt_empirical_full_min 0.543
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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
Pt1 Pt 0.77870(2) 0.75451(2) 0.51709(2) 0.01197(5) Uani 1 1 d . . . . .
Pt2 Pt 0.24839(2) 0.25512(2) 0.01272(2) 0.01278(5) Uani 1 1 d . . . . .
Cl1 Cl 0.98282(11) 0.75749(12) 0.60288(7) 0.0225(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43008(11) 0.25352(12) 0.11431(7) 0.0243(3) Uani 1 1 d . . . . .
N4 N 0.1444(3) 0.0296(4) -0.0503(2) 0.0136(8) Uani 1 1 d . . . . .
N2 N 0.6752(4) 0.5286(4) 0.4552(2) 0.0132(8) Uani 1 1 d . . . . .
N1 N 0.9265(4) 1.0890(4) 0.6002(2) 0.0160(8) Uani 1 1 d . . . . .
N3 N 0.4024(4) 0.5898(4) 0.0909(2) 0.0174(8) Uani 1 1 d . . . . .
C1 C 0.8673(4) 0.9612(5) 0.5683(3) 0.0149(9) Uani 1 1 d . . . . .
C12 C 0.5503(4) 0.4782(5) 0.3934(3) 0.0126(9) Uani 1 1 d . . . . .
C30 C 0.0307(4) -0.0187(5) -0.1203(3) 0.0133(9) Uani 1 1 d . . . . .
C19 C 0.3407(4) 0.4627(5) 0.0608(3) 0.0147(9) Uani 1 1 d . . . . .
C13 C 0.5083(4) 0.5896(5) 0.3863(3) 0.0143(9) Uani 1 1 d . . . . .
C29 C -0.0377(4) -0.1654(5) -0.1730(3) 0.0163(9) Uani 1 1 d . . . . .
H29 H -0.115570 -0.199145 -0.222127 0.020 Uiso 1 1 calc R . . . .
C36 C 0.0848(4) 0.2408(5) -0.0711(3) 0.0167(10) Uani 1 1 d . . . . .
C11 C 0.4757(4) 0.3289(5) 0.3437(3) 0.0159(9) Uani 1 1 d . . . . .
H11 H 0.388306 0.292717 0.300531 0.019 Uiso 1 1 calc R . . . .
C18 C 0.6025(4) 0.7357(5) 0.4418(3) 0.0145(9) Uani 1 1 d . . . . .
C2 C 1.0160(4) 1.2386(4) 0.6468(3) 0.0139(9) Uani 1 1 d . . . . .
C4 C 1.2196(4) 1.4251(5) 0.7623(3) 0.0187(10) Uani 1 1 d . . . . .
H4 H 1.298900 1.453737 0.809436 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3777(4) 0.5591(5) 0.3310(3) 0.0183(10) Uani 1 1 d . . . . .
H14 H 0.314603 0.460774 0.293574 0.022 Uiso 1 1 calc R . . . .
C20 C 0.4877(4) 0.7417(5) 0.1320(3) 0.0156(9) Uani 1 1 d . . . . .
C31 C -0.0078(4) 0.0959(4) -0.1288(3) 0.0143(9) Uani 1 1 d . . . . .
C28 C 0.0064(4) -0.2638(5) -0.1546(3) 0.0187(10) Uani 1 1 d . . . . .
H28 H -0.039704 -0.364646 -0.191085 0.022 Uiso 1 1 calc R . . . .
C32 C -0.1341(4) 0.0649(5) -0.1877(3) 0.0187(10) Uani 1 1 d . . . . .
H32 H -0.194385 -0.032629 -0.227238 0.022 Uiso 1 1 calc R . . . .
C5 C 1.1941(4) 1.5294(5) 0.7403(3) 0.0195(10) Uani 1 1 d . . . . .
H5 H 1.256734 1.630682 0.772157 0.023 Uiso 1 1 calc R . . . .
C3 C 1.1297(4) 1.2781(5) 0.7158(3) 0.0167(9) Uani 1 1 d . . . . .
H3 H 1.145727 1.204620 0.731108 0.020 Uiso 1 1 calc R . . . .
C8 C 0.7253(4) 0.4356(5) 0.4686(3) 0.0156(9) Uani 1 1 d . . . . .
H8 H 0.812613 0.473259 0.512159 0.019 Uiso 1 1 calc R . . . .
C26 C 0.1861(4) -0.0650(5) -0.0319(3) 0.0169(9) Uani 1 1 d . . . . .
H26 H 0.264519 -0.029553 0.017220 0.020 Uiso 1 1 calc R . . . .
C21 C 0.5866(4) 0.7920(5) 0.2101(3) 0.0168(9) Uani 1 1 d . . . . .
H21 H 0.594391 0.725067 0.236196 0.020 Uiso 1 1 calc R . . . .
C17 C 0.5638(4) 0.8467(5) 0.4389(3) 0.0176(9) Uani 1 1 d . . . . .
H17 H 0.626951 0.946060 0.474627 0.021 Uiso 1 1 calc R . . . .
C27 C 0.1190(4) -0.2124(5) -0.0819(3) 0.0183(10) Uani 1 1 d . . . . .
H27 H 0.149474 -0.278127 -0.066809 0.022 Uiso 1 1 calc R . . . .
C34 C -0.0798(4) 0.3213(5) -0.1318(3) 0.0178(9) Uani 1 1 d . . . . .
H34 H -0.104237 0.398377 -0.132929 0.021 Uiso 1 1 calc R . . . .
C10 C 0.5280(4) 0.2330(5) 0.3568(3) 0.0176(10) Uani 1 1 d . . . . .
H10 H 0.478238 0.131284 0.322111 0.021 Uiso 1 1 calc R . . . .
C35 C 0.0464(4) 0.3520(5) -0.0740(3) 0.0173(9) Uani 1 1 d . . . . .
H35 H 0.107468 0.450290 -0.035800 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6537(5) 0.2870(5) 0.4211(3) 0.0180(9) Uani 1 1 d . . . . .
H9 H 0.690102 0.222607 0.432306 0.022 Uiso 1 1 calc R . . . .
C22 C 0.6745(5) 0.9418(5) 0.2501(3) 0.0205(10) Uani 1 1 d . . . . .
H22 H 0.745027 0.978362 0.303465 0.025 Uiso 1 1 calc R . . . .
C6 C 1.0779(4) 1.4900(5) 0.6718(3) 0.0193(10) Uani 1 1 d . . . . .
H6 H 1.060442 1.563864 0.658040 0.023 Uiso 1 1 calc R . . . .
C25 C 0.4708(5) 0.8377(5) 0.0940(3) 0.0216(10) Uani 1 1 d . . . . .
H25 H 0.400954 0.801379 0.040401 0.026 Uiso 1 1 calc R . . . .
C7 C 0.9885(4) 1.3436(5) 0.6242(3) 0.0170(9) Uani 1 1 d . . . . .
H7 H 0.909514 1.314995 0.576891 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6602(5) 1.0376(5) 0.2130(3) 0.0258(11) Uani 1 1 d . . . . .
H23 H 0.721578 1.140259 0.240832 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3407(5) 0.6687(5) 0.3304(3) 0.0195(10) Uani 1 1 d . . . . .
H15 H 0.251666 0.646502 0.293188 0.023 Uiso 1 1 calc R . . . .
C33 C -0.1707(5) 0.1768(5) -0.1882(3) 0.0226(11) Uani 1 1 d . . . . .
H33 H -0.257800 0.155601 -0.226944 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4329(4) 0.8126(5) 0.3840(3) 0.0182(9) Uani 1 1 d . . . . .
H16 H 0.406783 0.888758 0.383261 0.022 Uiso 1 1 calc R . . . .
C24 C 0.5579(5) 0.9872(5) 0.1359(3) 0.0240(11) Uani 1 1 d . . . . .
H24 H 0.547488 1.054992 0.111636 0.029 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'
N N 0.0061 0.0033 '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'
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
N2 Pt1 Cl1 94.60(10) . . ?
C1 Pt1 Cl1 88.32(13) . . ?
C1 Pt1 N2 176.83(15) . . ?
C1 Pt1 C18 95.95(18) . . ?
C18 Pt1 Cl1 175.72(13) . . ?
C18 Pt1 N2 81.13(16) . . ?
N4 Pt2 Cl2 94.80(10) . . ?
C19 Pt2 Cl2 89.02(12) . . ?
C19 Pt2 N4 175.10(15) . . ?
C19 Pt2 C36 94.96(18) . . ?
C36 Pt2 Cl2 175.20(11) . . ?
C36 Pt2 N4 81.37(16) . . ?
C30 N4 Pt2 114.2(3) . . ?
C26 N4 Pt2 125.4(3) . . ?
C26 N4 C30 120.2(4) . . ?
C12 N2 Pt1 114.0(3) . . ?
C8 N2 Pt1 125.3(3) . . ?
C8 N2 C12 120.6(4) . . ?
C1 N1 C2 170.0(4) . . ?
C19 N3 C20 174.4(4) . . ?
N1 C1 Pt1 177.8(4) . . ?
N2 C12 C13 114.8(4) . . ?
N2 C12 C11 119.3(4) . . ?
C11 C12 C13 125.9(4) . . ?
N4 C30 C29 119.5(4) . . ?
N4 C30 C31 113.8(4) . . ?
C29 C30 C31 126.7(4) . . ?
N3 C19 Pt2 177.3(4) . . ?
C18 C13 C12 116.6(4) . . ?
C14 C13 C12 123.7(4) . . ?
C14 C13 C18 119.7(4) . . ?
C30 C29 C28 120.4(4) . . ?
C31 C36 Pt2 113.5(3) . . ?
C35 C36 Pt2 128.1(3) . . ?
C35 C36 C31 118.1(4) . . ?
C10 C11 C12 120.3(4) . . ?
C13 C18 Pt1 113.3(3) . . ?
C17 C18 Pt1 128.1(3) . . ?
C17 C18 C13 118.5(4) . . ?
C3 C2 N1 118.5(4) . . ?
C3 C2 C7 121.5(4) . . ?
C7 C2 N1 120.0(4) . . ?
C5 C4 C3 119.7(4) . . ?
C15 C14 C13 120.9(4) . . ?
C21 C20 N3 118.3(4) . . ?
C21 C20 C25 121.7(4) . . ?
C25 C20 N3 120.0(4) . . ?
C36 C31 C30 116.6(4) . . ?
C32 C31 C30 122.5(4) . . ?
C32 C31 C36 120.8(4) . . ?
C29 C28 C27 118.8(4) . . ?
C33 C32 C31 119.8(4) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C3 C2 119.3(4) . . ?
N2 C8 C9 121.8(4) . . ?
N4 C26 C27 122.0(4) . . ?
C20 C21 C22 118.8(4) . . ?
C16 C17 C18 120.4(4) . . ?
C26 C27 C28 119.1(4) . . ?
C35 C34 C33 119.9(4) . . ?
C11 C10 C9 119.1(4) . . ?
C34 C35 C36 121.2(4) . . ?
C8 C9 C10 118.9(4) . . ?
C23 C22 C21 120.2(4) . . ?
C7 C6 C5 119.7(4) . . ?
C24 C25 C20 118.5(4) . . ?
C6 C7 C2 118.6(4) . . ?
C22 C23 C24 121.0(4) . . ?
C14 C15 C16 120.0(4) . . ?
C32 C33 C34 120.1(4) . . ?
C15 C16 C17 120.6(4) . . ?
C23 C24 C25 119.8(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
Pt1 Cl1 2.3947(11) . ?
Pt1 N2 2.066(3) . ?
Pt1 C1 1.883(4) . ?
Pt1 C18 1.996(4) . ?
Pt2 Cl2 2.3903(11) . ?
Pt2 N4 2.065(4) . ?
Pt2 C19 1.887(4) . ?
Pt2 C36 1.994(4) . ?
N4 C30 1.371(5) . ?
N4 C26 1.331(6) . ?
N2 C12 1.361(5) . ?
N2 C8 1.340(5) . ?
N1 C1 1.163(5) . ?
N1 C2 1.398(5) . ?
N3 C19 1.157(5) . ?
N3 C20 1.398(5) . ?
C12 C13 1.439(6) . ?
C12 C11 1.390(6) . ?
C30 C29 1.380(6) . ?
C30 C31 1.457(6) . ?
C13 C18 1.412(6) . ?
C13 C14 1.407(6) . ?
C29 C28 1.384(6) . ?
C36 C31 1.412(6) . ?
C36 C35 1.395(6) . ?
C11 C10 1.382(6) . ?
C18 C17 1.396(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.387(6) . ?
C4 C5 1.365(6) . ?
C4 C3 1.378(6) . ?
C14 C15 1.362(6) . ?
C20 C21 1.375(6) . ?
C20 C25 1.392(6) . ?
C31 C32 1.402(6) . ?
C28 C27 1.386(6) . ?
C32 C33 1.382(6) . ?
C5 C6 1.392(6) . ?
C8 C9 1.376(6) . ?
C26 C27 1.375(6) . ?
C21 C22 1.383(5) . ?
C17 C16 1.394(6) . ?
C34 C35 1.393(6) . ?
C34 C33 1.399(6) . ?
C10 C9 1.383(6) . ?
C22 C23 1.369(6) . ?
C6 C7 1.376(6) . ?
C25 C24 1.382(6) . ?
C23 C24 1.380(7) . ?
C15 C16 1.385(6) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9260 16533 3763 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0740 16604 3763 nmt 1.0765 0.7439 0.2683 -0.5224 0.2330 -0.4833 -0.5689
0.4985 0.8874
