#------------------------------------------------------------------------------
#$Date: 2023-07-19 01:51:44 +0300 (Wed, 19 Jul 2023) $
#$Revision: 285267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713487.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_7713487
loop_
_publ_author_name
'Khan, Amran'
'Gobeze, Habtom B.'
'Islam, Tanjila'
'Arman, Hadi'
'Schanze, Kirk'
_publ_section_title
;
 Effect of Bromine Substitution on Blue Phosphorescent
 trans-(N-Heterocyclic Carbene)Pt(II) Acetylide Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01483E
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C46 H54 Br4 N4 Pt'
_chemical_formula_sum            'C46 H54 Br4 N4 Pt'
_chemical_formula_weight         1177.660
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_audit_creation_date             2022-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 148.017(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6051(12)
_cell_length_b                   28.2889(3)
_cell_length_c                   12.9480(7)
_cell_measurement_reflns_used    38201
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9330
_cell_measurement_theta_min      3.1340
_cell_volume                     4385.6(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -19.00   0.50    0.16    --  -46.62 136.00 -57.00  150
  2  ω   -119.00 -69.00   0.50    0.16    --  -46.62-132.00  55.00  100
  3  ω    -91.00 -17.00   0.50    0.16    --  -46.62 132.00 124.00  148
  4  ω   -119.00 -66.00   0.50    0.16    --  -46.62-136.00-122.00  106
  5  ω     38.00  99.00   0.50    0.16    --   46.62-132.00  55.00  122
  6  ω     41.00 102.00   0.50    0.16    --   46.62-136.00-122.00  122
  7  ω    -91.00 -17.00   0.50    0.66    --  -88.50 132.00 124.00  148
  8  ω   -160.00 -69.00   0.50    0.66    --  -88.50-132.00  55.00  182
  9  ω    -94.00 -19.00   0.50    0.66    --  -88.50 136.00 -57.00  150
 10  ω   -159.00 -66.00   0.50    0.66    --  -88.50-136.00-122.00  186
 11  ω     41.00 120.00   0.50    0.66    --  106.69-136.00-122.00  158
 12  ω     88.00 178.00   0.50    0.66    --  106.69 136.00 -57.00  180
 13  ω     91.00 178.00   0.50    0.66    --  106.69 132.00 124.00  174
 14  ω     38.00 117.00   0.50    0.66    --  106.69-132.00  55.00  158
 15  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00   0.00   72
 16  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00  60.00   72
 17  ω    -30.00  29.00   0.50    0.16    --  -46.62  19.00-120.00  118
 18  ω    -86.00 -13.00   0.50    0.16    --  -46.62 125.00  90.00  146
 19  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00 -30.00   72
 20  ω   -119.00 -83.00   0.50    0.16    --  -46.62 -57.00  90.00   72
 21  ω   -119.00 -88.00   0.50    0.16    --  -46.62-125.00 120.00   62
 22  ω     83.00 120.00   0.50    0.16    --   46.62  57.00  60.00   74
 23  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00  60.00   70
 24  ω   -160.00-101.00   0.50    0.66    --  -88.50 -77.00 -30.00  118
 25  ω   -160.00-101.00   0.50    0.66    --  -88.50 -77.00   0.00  118
 26  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00-180.00   70
 27  ω   -160.00 -73.00   0.50    0.66    --  -88.50 -52.00 111.13  174
 28  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00  90.00   70
 29  ω    -51.00 -16.00   0.50    0.66    --  -88.50  45.00 -30.00   70
 30  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00 -60.00   74
 31  ω     91.00 178.00   0.50    0.66    --  106.69  30.00  60.00  174
 32  ω    101.00 178.00   0.50    0.66    --  106.69  77.00-180.00  154
 33  ω     89.00 178.00   0.50    0.66    --  106.69  15.00 -30.00  178
 34  ω     91.00 178.00   0.50    0.66    --  106.69  30.00-120.00  174
 35  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00 -90.00   74
 36  ω     34.00 105.00   0.50    0.66    --  106.69 -94.00  60.00  142
 37  ω     34.00 101.00   0.50    0.66    --  106.69 -77.00-120.00  134
 38  ω     34.00 111.00   0.50    0.66    --  106.69-125.00 -90.00  154
 39  ω     95.00 178.00   0.50    0.66    --  106.69 125.00   0.00  166
 40  ω     34.00 111.00   0.50    0.66    --  106.69-125.00-180.00  154
 41  ω     34.00 101.00   0.50    0.66    --  106.69 -77.00  60.00  134
 42  ω     34.00 108.00   0.50    0.66    --  106.69-112.00 122.24  148
 43  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00  90.00   74
 44  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00  30.00   74
 45  ω     34.00 111.00   0.50    0.66    --  106.69-125.00   0.00  154
 46  ω     34.00  71.00   0.50    0.66    --  106.69 -61.00-120.00   74
 47  ω   -122.00 -31.00   0.50    0.16    --  -46.62 -19.00 120.00  182
 48  ω     31.00 120.00   0.50    0.16    --   46.62  55.00-124.30  178
 49  ω     31.00 120.00   0.50    0.16    --   46.62  54.00  43.82  178
 50  ω     31.00 120.00   0.50    0.16    --   46.62  54.00 -81.38  178
 51  ω     31.00 120.00   0.50    0.16    --   46.62  54.00  87.47  178
 52  ω     31.00 120.00   0.50    0.16    --   46.62  53.00 -26.05  178
 53  ω     31.00 120.00   0.50    0.16    --   46.62  54.00  11.23  178
 54  ω     31.00 120.00   0.50    0.16    --   46.62  55.00 115.82  178
 55  ω     31.00 120.00   0.50    0.16    --   46.62  53.00-169.83  178
 56  ω     31.00 120.00   0.50    0.16    --   46.62  55.00 151.02  178
 57  ω   -160.00 -78.00   0.50    0.66    --  -88.50 -51.00   5.23  164
 58  ω   -160.00 -73.00   0.50    0.66    --  -88.50 -52.00 151.56  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9855
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14040
_diffrn_reflns_point_group_measured_fraction_full 0.8939
_diffrn_reflns_point_group_measured_fraction_max 0.8526
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.77
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    10.530
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       plank
_exptl_crystal_F_000             2281.774
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.043
_refine_diff_density_max         3.3190
_refine_diff_density_min         -1.2521
_refine_diff_density_rms         0.1157
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.2751(14)
_refine_ls_d_res_high            0.7919
_refine_ls_d_res_low             14.1445
_refine_ls_goodness_of_fit_ref   1.0468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     497
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0468
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          -0.0973
_refine_ls_shift/su_mean         0.0036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0682P)²+36.7044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         1.631
_reflns_limit_h_max              28
_reflns_limit_h_min              -26
_reflns_limit_k_max              35
_reflns_limit_k_min              -35
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                13964
_reflns_number_total             14040
_reflns_threshold_expression     I>=2u(I)
_twin_special_details
;
Component 2 rotated by -179.9722° 
 around [-0.89 -0.00 0.45] (reciprocal) or [-0.99 0.00 0.16] (direct)
;
_cod_data_source_file            d3dt01483e2.cif
_cod_data_source_block           hpd290c_twin1_hklf4
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_database_code               7713487
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5372(17)
 0.4628(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C25(H25), C10(H10), C19(H19), C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C29(H29a,H29b), C26(H26a,H26b), C23(H23a,H23b), C21(H21a,
 H21b), C22(H22a,H22b), C6(H6a,H6b), C30(H30a,H30b), C28(H28a,H28b), C24(H24a,
 H24b), C27(H27a,H27b), C14(H14a,H14b), C13(H13a,H13b), C12(H12a,H12b), C9(H9a,
 H9b), C20(H20a,H20b), C7(H7a,H7b), C5(H5a,H5b), C8(H8a,H8b), C15(H15a,H15b)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C44(H44), C34(H34), C46(H46), C38(H38), C18(H18), C42(H42),
 C17(H17), C2(H2), C3(H3)
;
_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
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 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_refinement_flags_posn
Pt1 Pt -0.494213(5) -0.625802(7) -0.493229(5) 0.01333(6) Uani 1.000000 .
Br1 Br -0.31788(2) -0.67538(3) -0.83488(3) 0.02970(16) Uani 1.000000 .
Br2 Br 0.00805(2) -0.56189(3) -0.15629(3) 0.03137(18) Uani 1.000000 .
Br4 Br -0.61580(2) -0.63659(3) -0.05513(3) 0.02927(16) Uani 1.000000 .
Br3 Br -1.00713(2) -0.58190(3) -0.84569(3) 0.03495(19) Uani 1.000000 .
C40 C -0.6340(5) -0.6288(2) -0.4898(7) 0.0243(18) Uani 1.000000 .
C39 C -0.5798(4) -0.6276(2) -0.4890(6) 0.0150(15) Uani 1.000000 .
C36 C -0.1611(4) -0.6209(2) -0.4898(7) 0.0227(16) Uani 1.000000 .
H36 H -0.1202(4) -0.6198(2) -0.4902(7) 0.0273(19) Uiso 1.000000 R
N4 N -0.5366(3) -0.52217(18) -0.6077(5) 0.0166(11) Uani 1.000000 .
C37 C -0.1253(4) -0.5980(2) -0.3474(7) 0.0233(15) Uani 1.000000 .
C44 C -0.8053(4) -0.6125(3) -0.4579(7) 0.0224(14) Uani 1.000000 .
H44 H -0.8421(4) -0.6080(3) -0.4498(7) 0.0269(16) Uiso 1.000000 R
C34 C -0.3226(4) -0.6482(2) -0.6319(6) 0.0206(14) Uani 1.000000 .
H34 H -0.3882(4) -0.6658(2) -0.7274(6) 0.0247(16) Uiso 1.000000 R
C31 C -0.4061(4) -0.6249(2) -0.4941(6) 0.0168(16) Uani 1.000000 .
C46 C -0.6380(4) -0.6342(2) -0.3059(6) 0.0214(13) Uani 1.000000 .
H46 H -0.5641(4) -0.6443(2) -0.1962(6) 0.0257(16) Uiso 1.000000 R
C33 C -0.2857(4) -0.6245(2) -0.4884(7) 0.0186(16) Uani 1.000000 .
C35 C -0.2609(4) -0.6454(2) -0.6305(7) 0.0219(13) Uani 1.000000 .
C38 C -0.1842(4) -0.5997(2) -0.3435(6) 0.0202(14) Uani 1.000000 .
H38 H -0.1567(4) -0.5845(2) -0.2445(6) 0.0243(17) Uiso 1.000000 R
C11 C -0.7909(4) -0.7075(3) -0.9431(7) 0.0282(15) Uani 1.000000 .
H11a H -0.8011(4) -0.7407(3) -0.9424(7) 0.0338(18) Uiso 1.000000 R
H11b H -0.7717(4) -0.6912(3) -0.8512(7) 0.0338(18) Uiso 1.000000 R
C41 C -0.6940(4) -0.6256(2) -0.4835(7) 0.0219(17) Uani 1.000000 .
C18 C -0.5085(4) -0.4765(2) -0.5349(6) 0.0235(16) Uani 1.000000 .
H18 H -0.5356(4) -0.4485(2) -0.6033(6) 0.0282(19) Uiso 1.000000 R
N1 N -0.4271(3) -0.72978(18) -0.3751(5) 0.0171(11) Uani 1.000000 .
C29 C -0.8087(4) -0.5638(2) -1.1335(6) 0.0257(15) Uani 1.000000 .
H29a H -0.7785(4) -0.5910(2) -1.1252(6) 0.0309(18) Uiso 1.000000 R
H29b H -0.8800(4) -0.5729(2) -1.2096(6) 0.0309(18) Uiso 1.000000 R
C32 C -0.3509(4) -0.6252(2) -0.4916(7) 0.0191(17) Uani 1.000000 .
C26 C -0.6359(4) -0.4928(2) -0.9104(6) 0.0259(14) Uani 1.000000 .
H26a H -0.6664(4) -0.4664(2) -0.9173(6) 0.0311(17) Uiso 1.000000 R
H26b H -0.5648(4) -0.4830(2) -0.8340(6) 0.0311(17) Uiso 1.000000 R
C45 C -0.6941(4) -0.6275(2) -0.2974(7) 0.0221(14) Uani 1.000000 .
C42 C -0.8047(4) -0.6112(3) -0.6436(7) 0.0254(15) Uani 1.000000 .
H42 H -0.8435(4) -0.6059(3) -0.7623(7) 0.0305(19) Uiso 1.000000 R
C17 C -0.4358(4) -0.4802(2) -0.3502(7) 0.0226(14) Uani 1.000000 .
H17 H -0.4019(4) -0.4554(2) -0.2650(7) 0.0271(16) Uiso 1.000000 R
C1 C -0.5064(4) -0.6972(2) -0.5220(6) 0.0179(13) Uani 1.000000 .
C43 C -0.8578(4) -0.6046(2) -0.6287(7) 0.0230(15) Uani 1.000000 .
C23 C -0.2400(4) -0.5333(3) 0.2016(6) 0.0304(16) Uani 1.000000 .
H23a H -0.2758(4) -0.5598(3) 0.1825(6) 0.0365(19) Uiso 1.000000 R
H23b H -0.2236(4) -0.5096(3) 0.2780(6) 0.0365(19) Uiso 1.000000 R
C16 C -0.4823(4) -0.5542(2) -0.4664(6) 0.0155(12) Uani 1.000000 .
C25 C -0.6165(4) -0.5347(2) -0.8074(6) 0.0192(13) Uani 1.000000 .
H25 H -0.5857(4) -0.5612(2) -0.8015(6) 0.0230(15) Uiso 1.000000 R
C10 C -0.6964(4) -0.7019(2) -0.8809(6) 0.0235(14) Uani 1.000000 .
H10 H -0.6837(4) -0.6680(2) -0.8720(6) 0.0282(17) Uiso 1.000000 R
C21 C -0.1565(4) -0.5856(3) 0.1903(6) 0.0296(16) Uani 1.000000 .
H21a H -0.0873(4) -0.5950(3) 0.2597(6) 0.0356(19) Uiso 1.000000 R
H21b H -0.1899(4) -0.6136(3) 0.1712(6) 0.0356(19) Uiso 1.000000 R
C19 C -0.3442(4) -0.5482(2) -0.1175(6) 0.0184(13) Uani 1.000000 .
H19 H -0.3811(4) -0.5756(2) -0.1408(6) 0.0221(15) Uiso 1.000000 R
C2 C -0.4671(4) -0.7747(2) -0.4547(6) 0.0238(16) Uani 1.000000 .
H2 H -0.4298(4) -0.8029(2) -0.3864(6) 0.0286(19) Uiso 1.000000 R
C22 C -0.1315(4) -0.5497(3) 0.3119(6) 0.0291(15) Uani 1.000000 .
H22a H -0.0927(4) -0.5228(3) 0.3402(6) 0.0349(19) Uiso 1.000000 R
H22b H -0.0835(4) -0.5640(3) 0.4347(6) 0.0349(19) Uiso 1.000000 R
N3 N -0.4198(3) -0.52801(18) -0.3082(5) 0.0172(11) Uani 1.000000 .
C6 C -0.1143(4) -0.7084(3) 0.0866(6) 0.0292(15) Uani 1.000000 .
H6a H -0.1137(4) -0.6761(3) 0.1120(6) 0.0351(18) Uiso 1.000000 R
H6b H -0.0595(4) -0.7111(3) 0.1127(6) 0.0351(18) Uiso 1.000000 R
C30 C -0.7295(4) -0.5499(2) -0.9302(6) 0.0233(14) Uani 1.000000 .
H30a H -0.7190(4) -0.5765(2) -0.8682(6) 0.0280(17) Uiso 1.000000 R
H30b H -0.7615(4) -0.5240(2) -0.9382(6) 0.0280(17) Uiso 1.000000 R
C28 C -0.8269(4) -0.5230(2) -1.2379(6) 0.0252(14) Uani 1.000000 .
H28a H -0.8657(4) -0.4972(2) -1.2615(6) 0.0302(17) Uiso 1.000000 R
H28b H -0.8729(4) -0.5339(2) -1.3629(6) 0.0302(17) Uiso 1.000000 R
C24 C -0.3189(4) -0.5125(2) 0.0044(6) 0.0244(14) Uani 1.000000 .
H24a H -0.3880(4) -0.5031(2) -0.0648(6) 0.0293(17) Uiso 1.000000 R
H24b H -0.2853(4) -0.4846(2) 0.0239(6) 0.0293(17) Uiso 1.000000 R
C3 C -0.5677(4) -0.7705(2) -0.6453(6) 0.0225(14) Uani 1.000000 .
H3 H -0.6135(4) -0.7951(2) -0.7350(6) 0.0269(16) Uiso 1.000000 R
N2 N -0.5921(3) -0.72272(18) -0.6863(5) 0.0191(12) Uani 1.000000 .
C27 C -0.7140(4) -0.5054(3) -1.1124(6) 0.0282(15) Uani 1.000000 .
H27a H -0.7261(4) -0.4778(3) -1.1734(6) 0.0339(18) Uiso 1.000000 R
H27b H -0.6804(4) -0.5298(3) -1.1050(6) 0.0339(18) Uiso 1.000000 R
C14 C -0.8333(4) -0.7017(3) -1.2290(6) 0.0317(17) Uani 1.000000 .
H14a H -0.8525(4) -0.7165(3) -1.3226(6) 0.038(2) Uiso 1.000000 R
H14b H -0.8215(4) -0.6683(3) -1.2244(6) 0.038(2) Uiso 1.000000 R
C13 C -0.9300(5) -0.7075(3) -1.2976(7) 0.039(2) Uani 1.000000 .
H13a H -0.9952(5) -0.6912(3) -1.4210(7) 0.047(2) Uiso 1.000000 R
H13b H -0.9483(5) -0.7407(3) -1.3177(7) 0.047(2) Uiso 1.000000 R
C12 C -0.8993(4) -0.6872(3) -1.1471(7) 0.0350(17) Uani 1.000000 .
H12a H -0.9595(4) -0.6937(3) -1.1880(7) 0.042(2) Uiso 1.000000 R
H12b H -0.8920(4) -0.6532(3) -1.1421(7) 0.042(2) Uiso 1.000000 R
C9 C -0.2865(4) -0.7492(2) -0.0349(6) 0.0225(13) Uani 1.000000 .
H9a H -0.3399(4) -0.7443(2) -0.0586(6) 0.0270(16) Uiso 1.000000 R
H9b H -0.2908(4) -0.7820(2) -0.0623(6) 0.0270(16) Uiso 1.000000 R
C20 C -0.2358(4) -0.5651(3) -0.0081(6) 0.0252(15) Uani 1.000000 .
H20a H -0.2000(4) -0.5388(3) 0.0102(6) 0.0302(18) Uiso 1.000000 R
H20b H -0.2529(4) -0.5890(3) -0.0846(6) 0.0302(18) Uiso 1.000000 R
C4 C -0.3170(4) -0.7177(2) -0.1707(6) 0.0222(14) Uani 1.000000 .
H4 H -0.3198(4) -0.6850(2) -0.1501(6) 0.0266(16) Uiso 1.000000 R
C7 C -0.0831(4) -0.7416(3) 0.2205(6) 0.0284(15) Uani 1.000000 .
H7a H -0.0788(4) -0.7737(3) 0.2012(6) 0.0341(18) Uiso 1.000000 R
H7b H -0.0104(4) -0.7329(3) 0.3553(6) 0.0341(18) Uiso 1.000000 R
C5 C -0.2297(4) -0.7205(2) -0.1262(6) 0.0252(14) Uani 1.000000 .
H5a H -0.2489(4) -0.6986(2) -0.2096(6) 0.0303(17) Uiso 1.000000 R
H5b H -0.2288(4) -0.7521(2) -0.1537(6) 0.0303(17) Uiso 1.000000 R
C8 C -0.1696(4) -0.7387(2) 0.1779(6) 0.0251(14) Uani 1.000000 .
H8a H -0.1682(4) -0.7073(2) 0.2100(6) 0.0302(17) Uiso 1.000000 R
H8b H -0.1507(4) -0.7611(2) 0.2598(6) 0.0302(17) Uiso 1.000000 R
C15 C -0.7250(4) -0.7234(2) -1.0283(6) 0.0280(15) Uani 1.000000 .
H15a H -0.7336(4) -0.7573(2) -1.0343(6) 0.0336(18) Uiso 1.000000 R
H15b H -0.6649(4) -0.7173(2) -0.9876(6) 0.0336(18) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -4 -3 0.0213
0 -18 1 0.0376
8 2 0 0.0251
-10 4 8 0.0249
-10 -2 2 0.0177
9 -4 -8 0.0191
-11 6 3 0.0201
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
C31 Pt1 C39 179.0(2) . . ?
C1 Pt1 C39 89.8(3) . . ?
C1 Pt1 C31 89.6(3) . . ?
C16 Pt1 C39 90.6(3) . . ?
C16 Pt1 C31 90.0(3) . . ?
C16 Pt1 C1 179.4(3) . . ?
C41 C40 C39 174.3(7) . . ?
C40 C39 Pt1 178.9(4) . . ?
C37 C36 H36 121.8(4) . . ?
C35 C36 H36 121.8(4) . . ?
C35 C36 C37 116.3(7) . . ?
C16 N4 C18 109.4(4) . . ?
C25 N4 C18 126.1(4) . . ?
C25 N4 C16 124.4(5) . . ?
C36 C37 Br2 118.2(5) . . ?
C38 C37 Br2 119.3(4) . . ?
C38 C37 C36 122.5(6) . . ?
C45 C44 H44 121.6(4) . . ?
C43 C44 H44 121.6(4) . . ?
C43 C44 C45 116.8(6) . . ?
C33 C34 H34 120.1(4) . . ?
C35 C34 H34 120.1(3) . . ?
C35 C34 C33 119.7(5) . . ?
C32 C31 Pt1 178.5(5) . . ?
C41 C46 H46 120.3(4) . . ?
C45 C46 H46 120.3(3) . . ?
C45 C46 C41 119.4(5) . . ?
C38 C33 C34 118.0(6) . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 C38 121.2(5) . . ?
C36 C35 Br1 118.7(5) . . ?
C34 C35 Br1 118.2(4) . . ?
C34 C35 C36 123.1(6) . . ?
C33 C38 C37 120.3(6) . . ?
H38 C38 C37 119.8(3) . . ?
H38 C38 C33 119.8(4) . . ?
H11b C11 H11a 108.1 . . ?
C10 C11 H11a 109.6(4) . . ?
C10 C11 H11b 109.6(3) . . ?
C12 C11 H11a 109.6(4) . . ?
C12 C11 H11b 109.6(4) . . ?
C12 C11 C10 110.5(5) . . ?
C46 C41 C40 119.8(5) . . ?
C42 C41 C40 122.0(6) . . ?
C42 C41 C46 118.0(7) . . ?
H18 C18 N4 126.2(3) . . ?
C17 C18 N4 107.6(5) . . ?
C17 C18 H18 126.2(4) . . ?
C2 N1 C1 108.9(4) . . ?
C4 N1 C1 124.5(5) . . ?
C4 N1 C2 126.6(4) . . ?
H29b C29 H29a 107.9 . . ?
C30 C29 H29a 109.2(4) . . ?
C30 C29 H29b 109.2(4) . . ?
C28 C29 H29a 109.2(4) . . ?
C28 C29 H29b 109.2(3) . . ?
C28 C29 C30 111.9(5) . . ?
C33 C32 C31 178.8(6) . . ?
H26b C26 H26a 107.9 . . ?
C25 C26 H26a 109.2(4) . . ?
C25 C26 H26b 109.2(3) . . ?
C27 C26 H26a 109.2(4) . . ?
C27 C26 H26b 109.2(4) . . ?
C27 C26 C25 112.1(5) . . ?
C44 C45 Br4 118.6(5) . . ?
C46 C45 Br4 118.8(4) . . ?
C46 C45 C44 122.6(5) . . ?
H42 C42 C41 119.6(4) . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6(3) . . ?
H17 C17 C18 126.4(4) . . ?
N3 C17 C18 107.3(5) . . ?
N3 C17 H17 126.4(3) . . ?
N1 C1 Pt1 126.7(4) . . ?
N2 C1 Pt1 127.9(4) . . ?
N2 C1 N1 105.4(5) . . ?
C44 C43 Br3 117.3(5) . . ?
C42 C43 Br3 120.3(4) . . ?
C42 C43 C44 122.4(5) . . ?
H23b C23 H23a 108.1 . . ?
C22 C23 H23a 109.5(4) . . ?
C22 C23 H23b 109.5(3) . . ?
C24 C23 H23a 109.5(4) . . ?
C24 C23 H23b 109.5(4) . . ?
C24 C23 C22 110.7(5) . . ?
N4 C16 Pt1 126.4(4) . . ?
N3 C16 Pt1 128.4(4) . . ?
N3 C16 N4 105.3(5) . . ?
C26 C25 N4 111.1(5) . . ?
H25 C25 N4 108.4(3) . . ?
H25 C25 C26 108.4(4) . . ?
C30 C25 N4 111.9(5) . . ?
C30 C25 C26 108.5(4) . . ?
C30 C25 H25 108.4(4) . . ?
H10 C10 C11 107.8(4) . . ?
N2 C10 C11 110.8(5) . . ?
N2 C10 H10 107.8(3) . . ?
C15 C10 C11 112.3(5) . . ?
C15 C10 H10 107.8(4) . . ?
C15 C10 N2 110.1(5) . . ?
H21b C21 H21a 108.0 . . ?
C22 C21 H21a 109.4(3) . . ?
C22 C21 H21b 109.4(4) . . ?
C20 C21 H21a 109.4(4) . . ?
C20 C21 H21b 109.4(4) . . ?
C20 C21 C22 111.2(6) . . ?
N3 C19 H19 108.4(3) . . ?
C24 C19 H19 108.4(4) . . ?
C24 C19 N3 111.2(5) . . ?
C20 C19 H19 108.4(4) . . ?
C20 C19 N3 110.0(5) . . ?
C20 C19 C24 110.4(4) . . ?
H2 C2 N1 126.0(2) . . ?
C3 C2 N1 108.0(5) . . ?
C3 C2 H2 126.0(4) . . ?
C21 C22 C23 110.1(4) . . ?
H22a C22 C23 109.6(4) . . ?
H22a C22 C21 109.6(4) . . ?
H22b C22 C23 109.6(3) . . ?
H22b C22 C21 109.6(3) . . ?
H22b C22 H22a 108.2 . . ?
C16 N3 C17 110.4(4) . . ?
C19 N3 C17 125.5(4) . . ?
C19 N3 C16 124.1(5) . . ?
H6b C6 H6a 108.1 . . ?
C7 C6 H6a 109.5(4) . . ?
C7 C6 H6b 109.5(4) . . ?
C5 C6 H6a 109.5(4) . . ?
C5 C6 H6b 109.5(4) . . ?
C5 C6 C7 110.6(5) . . ?
C25 C30 C29 110.3(5) . . ?
H30a C30 C29 109.6(4) . . ?
H30a C30 C25 109.6(3) . . ?
H30b C30 C29 109.6(4) . . ?
H30b C30 C25 109.6(4) . . ?
H30b C30 H30a 108.1 . . ?
H28a C28 C29 109.6(4) . . ?
H28b C28 C29 109.6(3) . . ?
H28b C28 H28a 108.1 . . ?
C27 C28 C29 110.2(4) . . ?
C27 C28 H28a 109.6(4) . . ?
C27 C28 H28b 109.6(3) . . ?
C19 C24 C23 111.1(6) . . ?
H24a C24 C23 109.4(4) . . ?
H24a C24 C19 109.4(3) . . ?
H24b C24 C23 109.4(4) . . ?
H24b C24 C19 109.4(4) . . ?
H24b C24 H24a 108.0 . . ?
H3 C3 C2 126.3(4) . . ?
N2 C3 C2 107.4(5) . . ?
N2 C3 H3 126.3(2) . . ?
C10 N2 C1 123.9(5) . . ?
C3 N2 C1 110.3(4) . . ?
C3 N2 C10 125.8(4) . . ?
C28 C27 C26 111.4(5) . . ?
H27a C27 C26 109.4(4) . . ?
H27a C27 C28 109.4(3) . . ?
H27b C27 C26 109.4(4) . . ?
H27b C27 C28 109.4(4) . . ?
H27b C27 H27a 108.0 . . ?
H14b C14 H14a 107.8 . . ?
C13 C14 H14a 109.0(3) . . ?
C13 C14 H14b 109.0(4) . . ?
C15 C14 H14a 109.0(4) . . ?
C15 C14 H14b 109.0(4) . . ?
C15 C14 C13 112.8(6) . . ?
H13a C13 C14 109.6(3) . . ?
H13b C13 C14 109.6(4) . . ?
H13b C13 H13a 108.1 . . ?
C12 C13 C14 110.2(5) . . ?
C12 C13 H13a 109.6(4) . . ?
C12 C13 H13b 109.6(4) . . ?
C13 C12 C11 113.1(6) . . ?
H12a C12 C11 109.0(4) . . ?
H12a C12 C13 109.0(4) . . ?
H12b C12 C11 109.0(4) . . ?
H12b C12 C13 109.0(4) . . ?
H12b C12 H12a 107.8 . . ?
H9b C9 H9a 108.0 . . ?
C4 C9 H9a 109.3(3) . . ?
C4 C9 H9b 109.3(3) . . ?
C8 C9 H9a 109.3(4) . . ?
C8 C9 H9b 109.3(3) . . ?
C8 C9 C4 111.6(5) . . ?
C19 C20 C21 110.4(5) . . ?
H20a C20 C21 109.6(4) . . ?
H20a C20 C19 109.6(4) . . ?
H20b C20 C21 109.6(4) . . ?
H20b C20 C19 109.6(3) . . ?
H20b C20 H20a 108.1 . . ?
C9 C4 N1 111.3(5) . . ?
H4 C4 N1 108.0(3) . . ?
H4 C4 C9 108.0(3) . . ?
C5 C4 N1 110.1(5) . . ?
C5 C4 C9 111.4(5) . . ?
C5 C4 H4 108.0(3) . . ?
H7a C7 C6 109.6(4) . . ?
H7b C7 C6 109.6(3) . . ?
H7b C7 H7a 108.1 . . ?
C8 C7 C6 110.2(5) . . ?
C8 C7 H7a 109.6(4) . . ?
C8 C7 H7b 109.6(3) . . ?
C4 C5 C6 110.8(5) . . ?
H5a C5 C6 109.5(4) . . ?
H5a C5 C4 109.5(3) . . ?
H5b C5 C6 109.5(4) . . ?
H5b C5 C4 109.5(3) . . ?
H5b C5 H5a 108.1 . . ?
C7 C8 C9 111.8(5) . . ?
H8a C8 C9 109.2(3) . . ?
H8a C8 C7 109.2(4) . . ?
H8b C8 C9 109.2(4) . . ?
H8b C8 C7 109.2(3) . . ?
H8b C8 H8a 107.9 . . ?
C14 C15 C10 109.6(5) . . ?
H15a C15 C10 109.7(4) . . ?
H15a C15 C14 109.7(4) . . ?
H15b C15 C10 109.7(3) . . ?
H15b C15 C14 109.7(4) . . ?
H15b C15 H15a 108.2 . . ?
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 C39 1.983(7) . ?
Pt1 C31 2.001(7) . ?
Pt1 C1 2.029(6) . ?
Pt1 C16 2.035(6) . ?
Br1 C35 1.897(6) . ?
Br2 C37 1.897(6) . ?
Br4 C45 1.902(5) . ?
Br3 C43 1.901(5) . ?
C40 C39 1.216(11) . ?
C40 C41 1.428(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(9) . ?
C36 C35 1.384(8) . ?
N4 C18 1.394(8) . ?
N4 C16 1.365(7) . ?
N4 C25 1.467(6) . ?
C37 C38 1.375(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.398(8) . ?
C44 C43 1.377(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.404(8) . ?
C34 C35 1.382(9) . ?
C31 C32 1.222(11) . ?
C46 H46 0.9300 . ?
C46 C41 1.420(8) . ?
C46 C45 1.377(10) . ?
C33 C38 1.404(8) . ?
C33 C32 1.437(11) . ?
C38 H38 0.9300 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.522(9) . ?
C11 C12 1.527(7) . ?
C41 C42 1.388(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.328(7) . ?
N1 C1 1.378(6) . ?
N1 C2 1.383(8) . ?
N1 C4 1.463(6) . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C29 C30 1.515(7) . ?
C29 C28 1.544(9) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C26 C25 1.544(8) . ?
C26 C27 1.499(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(10) . ?
C17 H17 0.9300 . ?
C17 N3 1.386(8) . ?
C1 N2 1.345(7) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C23 C22 1.526(9) . ?
C23 C24 1.523(8) . ?
C16 N3 1.353(7) . ?
C25 H25 0.9800 . ?
C25 C30 1.533(8) . ?
C10 H10 0.9800 . ?
C10 N2 1.475(6) . ?
C10 C15 1.529(9) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C22 1.523(10) . ?
C21 C20 1.529(7) . ?
C19 H19 0.9800 . ?
C19 N3 1.478(7) . ?
C19 C24 1.519(8) . ?
C19 C20 1.532(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.325(6) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C7 1.520(9) . ?
C6 C5 1.523(7) . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C28 C27 1.538(8) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C3 H3 0.9300 . ?
C3 N2 1.383(8) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C13 1.517(11) . ?
C14 C15 1.526(7) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C12 1.522(11) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C4 1.518(8) . ?
C9 C8 1.520(6) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C4 H4 0.9800 . ?
C4 C5 1.518(9) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.518(10) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C1 N1 C2 -179.7(6) . . . . ?
Pt1 C1 N1 C4 -2.4(8) . . . . ?
Pt1 C1 N2 C10 -0.7(8) . . . . ?
Pt1 C1 N2 C3 179.3(6) . . . . ?
Pt1 C16 N4 C18 179.0(5) . . . . ?
Pt1 C16 N4 C25 2.0(7) . . . . ?
Pt1 C16 N3 C17 -179.7(6) . . . . ?
Pt1 C16 N3 C19 1.3(7) . . . . ?
Br1 C35 C36 C37 177.5(5) . . . . ?
Br1 C35 C34 C33 -176.8(4) . . . . ?
Br2 C37 C36 C35 -177.7(5) . . . . ?
Br2 C37 C38 C33 177.2(4) . . . . ?
Br4 C45 C44 C43 177.6(5) . . . . ?
Br4 C45 C46 C41 -177.4(5) . . . . ?
Br3 C43 C44 C45 -177.7(5) . . . . ?
Br3 C43 C42 C41 177.0(5) . . . . ?
C40 C41 C46 C45 175.0(6) . . . . ?
C40 C41 C42 C43 -174.5(7) . . . . ?
C36 C37 C38 C33 -1.3(7) . . . . ?
C36 C35 C34 C33 1.7(7) . . . . ?
N4 C18 C17 N3 -1.0(6) . . . . ?
N4 C16 N3 C17 0.8(6) . . . . ?
N4 C16 N3 C19 -178.2(4) . . . . ?
N4 C25 C26 C27 177.9(5) . . . . ?
N4 C25 C30 C29 -178.5(5) . . . . ?
C37 C38 C33 C34 1.9(7) . . . . ?
C37 C38 C33 C32 -177.4(6) . . . . ?
C44 C45 C46 C41 0.1(8) . . . . ?
C44 C43 C42 C41 -0.9(8) . . . . ?
C46 C41 C42 C43 1.1(7) . . . . ?
C11 C10 N2 C1 -104.0(6) . . . . ?
C11 C10 N2 C3 76.1(7) . . . . ?
C11 C10 C15 C14 55.7(6) . . . . ?
C11 C12 C13 C14 -53.8(7) . . . . ?
C18 C17 N3 C16 0.1(7) . . . . ?
C18 C17 N3 C19 179.1(5) . . . . ?
N1 C1 N2 C10 179.6(5) . . . . ?
N1 C1 N2 C3 -0.4(6) . . . . ?
N1 C2 C3 N2 -0.7(7) . . . . ?
N1 C4 C9 C8 176.9(5) . . . . ?
N1 C4 C5 C6 -179.5(5) . . . . ?
C29 C30 C25 C26 58.6(6) . . . . ?
C29 C28 C27 C26 -53.4(6) . . . . ?
C17 N3 C19 C24 21.6(6) . . . . ?
C17 N3 C19 C20 -101.1(6) . . . . ?
C1 N2 C10 C15 131.1(7) . . . . ?
C1 N2 C3 C2 0.7(7) . . . . ?
C23 C22 C21 C20 57.1(6) . . . . ?
C23 C24 C19 N3 -179.5(5) . . . . ?
C23 C24 C19 C20 -57.0(6) . . . . ?
C16 N3 C19 C24 -159.5(6) . . . . ?
C16 N3 C19 C20 77.8(6) . . . . ?
C10 N2 C3 C2 -179.4(7) . . . . ?
C10 C15 C14 C13 -56.2(6) . . . . ?
C21 C20 C19 N3 179.4(5) . . . . ?
C21 C20 C19 C24 56.3(6) . . . . ?
C6 C7 C8 C9 56.1(6) . . . . ?
C6 C5 C4 C9 -55.6(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5372(17)
2 0.4628(17)
