#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:15:44 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134052.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_7134052
loop_
_publ_author_name
'Inoue, Ryo'
'Kobayashi, Mayu'
'Morisaki, Yasuhiro'
_publ_section_title
;
 Optically active cofacial ABCD-Pt(II)-porphyrin dimer exhibits bright
 circularly polarized phosphorescence.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              957
_journal_page_last               960
_journal_paper_doi               10.1039/d4cc05684a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C78 H58 N8 O2 Pt2), 2(C H Cl3), C6 H14'
_chemical_formula_sum            'C164 H132 Cl6 N16 O4 Pt4'
_chemical_formula_weight         3383.91
_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             2024-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.9910(10)
_cell_angle_beta                 93.2430(10)
_cell_angle_gamma                90.9970(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3270(2)
_cell_length_b                   16.6957(2)
_cell_length_c                   17.5885(3)
_cell_measurement_reflns_used    25378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3140
_cell_measurement_theta_min      3.4430
_cell_volume                     3307.45(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -50.00   0.50    0.54    --  -46.17 122.00-155.00   50
  2  ω   -117.00 -83.00   0.50    0.54    --  -46.17-150.00 -38.00   68
  3  ω     15.00  90.00   0.50    0.54    --   46.17-122.00 122.00  150
  4  ω     56.00 104.00   0.50    0.54    --   46.17 150.00   5.00   96
  5  ω     67.00 110.00   0.50    0.54    --   46.17-150.00 -38.00   86
  6  ω   -138.00 -96.00   0.50    2.14    -- -105.02-122.00 122.00   84
  7  ω   -110.00 -78.00   0.50    2.14    -- -105.02 122.00-155.00   64
  8  ω   -128.00 -33.00   0.50    2.14    -- -105.02 150.00   5.00  190
  9  ω    -75.00 -37.00   0.50    2.14    -- -105.02 122.00-155.00   76
 10  ω   -117.00 -92.00   0.50    2.14    -- -105.02-150.00 -38.00   50
 11  ω     89.00 129.00   0.50    2.14    --  105.02 122.00-155.00   80
 12  ω     86.00 111.00   0.50    2.14    --  105.02 150.00   5.00   50
 13  ω     56.00  82.00   0.50    2.14    --  105.02-122.00 122.00   52
 14  ω     32.00 129.00   0.50    2.14    --  105.02-150.00 -38.00  194
 15  ω    -12.00  28.00   0.50    0.54    --  -46.17  19.00-180.00   80
 16  ω   -108.00 -72.00   0.50    0.54    --  -46.17 -57.00-150.00   72
 17  ω    -69.00 -44.00   0.50    0.54    --  -46.17 -57.00-150.00   50
 18  ω    -92.00 -67.00   0.50    0.54    --  -46.17 150.00   5.00   50
 19  ω     24.00 117.00   0.50    0.54    --   46.17  77.00-180.00  186
 20  ω    -18.00  20.00   0.50    0.54    --   46.17 -19.00-120.00   76
 21  ω    -28.00  17.00   0.50    0.54    --   46.17 -19.00-150.00   90
 22  ω    -29.00   9.00   0.50    0.54    --   46.17 -19.00 -30.00   76
 23  ω    -29.00  -3.00   0.50    0.54    --   46.17 -19.00 -60.00   52
 24  ω   -112.00 -55.00   0.50    2.14    -- -105.02 125.00 -60.00  114
 25  ω    -60.00 -35.00   0.50    2.14    -- -105.02  61.00 -60.00   50
 26  ω    -68.00 -39.00   0.50    2.14    -- -105.02  61.00  30.00   58
 27  ω    -73.00 -32.00   0.50    2.14    -- -105.02  61.00 -30.00   82
 28  ω    -73.00 -32.00   0.50    2.14    -- -105.02   0.00 -60.00   82
 29  ω    -76.00 -36.00   0.50    2.14    -- -105.02 125.00 -90.00   80
 30  ω    -72.00 -44.00   0.50    2.14    -- -105.02   0.00-120.00   56
 31  ω   -112.00 -87.00   0.50    2.14    -- -105.02 125.00 -90.00   50
 32  ω    -73.00 -46.00   0.50    2.14    -- -105.02   0.00-180.00   54
 33  ω    -72.00 -36.00   0.50    2.14    -- -105.02  61.00-150.00   72
 34  ω    -75.00 -41.00   0.50    2.14    -- -105.02   0.00  90.00   68
 35  ω    -72.00 -32.00   0.50    2.14    -- -105.02  61.00-120.00   80
 36  ω    -67.00 -42.00   0.50    2.14    -- -105.02   0.00 -90.00   50
 37  ω    -73.00 -32.00   0.50    2.14    -- -105.02  61.00-180.00   82
 38  ω   -111.00 -57.00   0.50    2.14    -- -105.02 125.00  90.00  108
 39  ω    -69.00 -36.00   0.50    2.14    -- -105.02   0.00 120.00   66
 40  ω    -73.00 -33.00   0.50    2.14    -- -105.02   0.00   0.00   80
 41  ω     43.00  69.00   0.50    2.14    --  105.02 -61.00-180.00   52
 42  ω     66.00 102.00   0.50    2.14    --  105.02 -94.00 -30.00   72
 43  ω     33.00  73.00   0.50    2.14    --  105.02 -61.00  30.00   80
 44  ω     85.00 110.00   0.50    2.14    --  105.02-125.00-150.00   50
 45  ω     87.00 153.00   0.50    2.14    --  105.02  77.00  90.00  132
 46  ω     32.00  73.00   0.50    2.14    --  105.02 -61.00 -30.00   82
 47  ω     90.00 169.00   0.50    2.14    --  105.02  61.00 120.00  158
 48  ω     37.00  73.00   0.50    2.14    --  105.02 -61.00   0.00   72
 49  ω     79.00 104.00   0.50    2.14    --  105.02 -94.00   0.00   50
 50  ω     74.00  99.00   0.50    2.14    --  105.02 -94.00 120.00   50
 51  ω     46.00  71.00   0.50    2.14    --  105.02 -94.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0200136000
_diffrn_orient_matrix_UB_12      0.0190727000
_diffrn_orient_matrix_UB_13      -0.0838335000
_diffrn_orient_matrix_UB_21      0.0127315000
_diffrn_orient_matrix_UB_22      0.0905901000
_diffrn_orient_matrix_UB_23      0.0251993000
_diffrn_orient_matrix_UB_31      0.1341794000
_diffrn_orient_matrix_UB_32      -0.0036395000
_diffrn_orient_matrix_UB_33      -0.0096803000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46056
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.398
_diffrn_reflns_theta_min         2.526
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       plate
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.250
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         13284
_refine_ls_number_restraints     891
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0627
_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)+(0.0688P)²+55.8941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11389
_reflns_number_total             13284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05684a2.cif
_cod_data_source_block           exp_799_auto
_cod_depositor_comments
'Adding full bibliography for 7134050--7134053.cif.'
_cod_database_code               7134052
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C85H65N8O2Pt2Cl3
_chemical_oxdiff_usercomment     '150 K'
_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.
;
_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
 Cl-C02P \\sim ClA-C02Q
 with sigma of 0.02
 Cl1-C02P \\sim Cl1A-C02Q
 with sigma of 0.02
 Cl2-C02P \\sim Cl2A-C02Q
 with sigma of 0.02
 Cl-Cl1 \\sim ClA-Cl1A
 with sigma of 0.04
 Cl-Cl2 \\sim ClA-Cl2A
 with sigma of 0.04
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C02Q) = Uanis(C02P)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(ClA)=Sof(Cl1A)=Sof(Cl2A)=Sof(C02Q)=Sof(H3)=1-FVAR(1)
 Sof(Cl)=Sof(Cl1)=Sof(Cl2)=Sof(C02P)=Sof(H2)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C02P(H2), C02Q(H3)
6.b Secondary CH2 refined with riding coordinates:
 C01G(H01A,H01C), C026(H02,H)
6.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O), C00R(H00R), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C011(H011),
 C017(H017), C019(H019), C01B(H01B), C01E(H01E), C01F(H01F), C01I(H01I),
 C01J(H01J), C01K(H01K), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01X(H01X), C01Z(H01Z), C023(H023), C027(H027), C02A(H02D), C02E(H02H),
 C02F(H02I), C02G(H02J), C02I(H02N), C02K(H02R)
6.d Idealised Me refined as rotating group:
 C024(H02A,H02B,H02C), C029(H1,HA,HB), C02D(H02E,H02F,H02G), C02H(H02K,H02L,
 H02M), C02J(H02O,H02P,H02Q), C02L(H02S,H02T,H02U), C02M(H02V,H02W,H02X),
 C02N(H02Y,HC,HD), C02O(H02Z,HE,HF)
;
_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 2.028
_oxdiff_exptl_absorpt_empirical_full_min 0.553
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
Pt01 Pt 0.38420(3) 0.49159(2) 0.68527(2) 0.02400(11) Uani 1 1 d . . . . .
Pt02 Pt 0.75180(3) 0.38161(2) 0.87752(2) 0.02675(12) Uani 1 1 d . . . . .
N003 N 0.4996(6) 0.5540(4) 0.6271(4) 0.0249(14) Uani 1 1 d . . . . .
Cl Cl -0.0363(6) 1.1240(6) 0.3981(6) 0.095(3) Uani 0.583(12) 1 d D . P A 1
O005 O 0.3755(8) 1.0040(4) 0.5509(5) 0.0493(19) Uani 1 1 d . . . . .
N006 N 0.2656(6) 0.4288(4) 0.7400(4) 0.0255(14) Uani 1 1 d . . . . .
N007 N 0.4741(7) 0.3896(4) 0.6616(4) 0.0271(14) Uani 1 1 d . . . . .
N008 N 0.8183(7) 0.3064(4) 0.7940(4) 0.0289(15) Uani 1 1 d . . . . .
N009 N 0.2938(7) 0.5936(4) 0.7097(4) 0.0263(14) Uani 1 1 d . . . . .
Cl1 Cl 0.1920(9) 1.0574(6) 0.4281(5) 0.091(3) Uani 0.583(12) 1 d D . P A 1
N00B N 0.7468(7) 0.2888(5) 0.9454(4) 0.0315(15) Uani 1 1 d . . . . .
N00C N 0.6881(7) 0.4568(4) 0.9615(4) 0.0285(15) Uani 1 1 d . . . . .
O00D O 0.5597(7) 0.9118(4) 0.9043(5) 0.0481(18) Uani 1 1 d . . . . .
N00E N 0.7614(7) 0.4738(4) 0.8112(4) 0.0287(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1742(7) 1.2155(6) 0.3762(6) 0.099(3) Uani 0.583(12) 1 d D . P A 1
C00G C 0.4082(8) 0.6864(5) 0.6407(5) 0.0297(17) Uani 1 1 d . . . . .
C00H C 0.6378(8) 0.4455(5) 0.5927(5) 0.0270(16) Uani 1 1 d . . . . .
C00I C 0.3198(8) 0.6694(5) 0.6876(5) 0.0291(17) Uani 1 1 d . . . . .
C00J C 0.8840(9) 0.1941(6) 0.7261(6) 0.035(2) Uani 1 1 d . . . . .
H00J H 0.908335 0.141920 0.713759 0.042 Uiso 1 1 calc R U . . .
C00K C 0.9803(8) 0.3948(5) 0.5069(5) 0.0288(17) Uani 1 1 d . . . . .
H00K H 1.054218 0.384102 0.488358 0.035 Uiso 1 1 calc R U . . .
C00L C 0.6497(8) 0.5864(6) 0.5529(6) 0.0317(18) Uani 1 1 d . . . . .
H00L H 0.717241 0.582095 0.525266 0.038 Uiso 1 1 calc R U . . .
C00M C 0.4443(8) 0.3145(5) 0.6809(5) 0.0272(16) Uani 1 1 d . . . . .
C00N C 0.5757(7) 0.3837(5) 0.6229(5) 0.0246(15) Uani 1 1 d . . . . .
C00O C 0.6149(9) 0.5066(6) 1.0740(6) 0.0355(19) Uani 1 1 d . . . . .
H00O H 0.589529 0.508597 1.123472 0.043 Uiso 1 1 calc R U . . .
C00P C 0.5963(7) 0.5238(5) 0.5914(5) 0.0261(16) Uani 1 1 d . . . . .
C00Q C 0.8540(8) 0.4075(5) 0.6134(5) 0.0277(16) Uani 1 1 d . . . . .
C00R C 0.1061(9) 0.3951(6) 0.8065(6) 0.0329(18) Uani 1 1 d . . . . .
H00R H 0.038020 0.400117 0.833540 0.039 Uiso 1 1 calc R U . . .
C00S C 0.9616(8) 0.3925(6) 0.5850(6) 0.0327(18) Uani 1 1 d . . . . .
H00S H 1.024384 0.380409 0.618191 0.039 Uiso 1 1 calc R U . . .
C00T C 0.5845(8) 0.6521(5) 0.5642(6) 0.0323(18) Uani 1 1 d . . . . .
H00T H 0.596475 0.701133 0.544213 0.039 Uiso 1 1 calc R U . . .
C00U C 0.8340(8) 0.4006(5) 0.6955(5) 0.0287(16) Uani 1 1 d . . . . .
C00V C 0.1575(9) 0.6830(6) 0.7558(6) 0.035(2) Uani 1 1 d . . . . .
H00V H 0.093153 0.703995 0.780715 0.042 Uiso 1 1 calc R U . . .
C00W C 0.6099(8) 0.3008(5) 0.6174(6) 0.0305(18) Uani 1 1 d . . . . .
H00W H 0.675030 0.279913 0.593208 0.037 Uiso 1 1 calc R U . . .
C00X C 0.8807(9) 0.2543(6) 0.6800(6) 0.0337(19) Uani 1 1 d . . . . .
H00X H 0.899853 0.250524 0.629086 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.7774(8) 0.4294(5) 0.4861(5) 0.0298(17) Uani 1 1 d . . . . .
H00Y H 0.715215 0.442025 0.452746 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.3482(8) 0.2938(5) 0.7221(5) 0.0300(17) Uani 1 1 d . . . . .
C010 C 0.1935(8) 0.6000(5) 0.7510(5) 0.0289(17) Uani 1 1 d . . . . .
C011 C 0.8097(8) 0.5496(5) 0.7152(5) 0.0307(18) Uani 1 1 d . . . . .
H011 H 0.838573 0.563488 0.669491 0.037 Uiso 1 1 calc R U . . .
C012 C 0.6820(9) 0.5825(6) 0.8964(6) 0.0347(18) Uani 1 1 d . . . . .
C013 C 0.2677(8) 0.3477(5) 0.7486(5) 0.0279(17) Uani 1 1 d . . . . .
C014 C 0.8426(8) 0.3250(5) 0.7228(5) 0.0293(17) Uani 1 1 d . . . . .
C015 C 0.7586(8) 0.4270(5) 0.5631(5) 0.0257(15) Uani 1 1 d . . . . .
C016 C 0.1679(8) 0.4581(5) 0.7746(5) 0.0278(16) Uani 1 1 d . . . . .
C017 C 0.8863(9) 0.4134(6) 0.4579(6) 0.0341(19) Uani 1 1 d . . . . .
H017 H 0.896932 0.415109 0.406023 0.041 Uiso 1 1 calc R U . . .
C018 C 0.3311(8) 0.2068(5) 0.7367(6) 0.0326(17) Uani 1 1 d . . . . .
C019 C 0.1650(9) 0.3273(6) 0.7902(6) 0.0348(19) Uani 1 1 d . . . . .
H019 H 0.144099 0.276283 0.803085 0.042 Uiso 1 1 calc R U . . .
C01A C 0.3901(9) 0.1779(6) 0.8002(6) 0.0366(19) Uani 1 1 d . . . . .
C01B C 0.6148(9) 0.5671(6) 1.0292(6) 0.0358(19) Uani 1 1 d . . . . .
H01B H 0.588982 0.618859 1.041829 0.043 Uiso 1 1 calc R U . . .
C01C C 0.7320(8) 0.5532(5) 0.8303(5) 0.0309(17) Uani 1 1 d . . . . .
C01D C 0.7090(8) 0.2934(6) 1.0179(6) 0.0328(18) Uani 1 1 d . . . . .
C01E C 0.6649(9) 0.8059(6) 0.9644(6) 0.039(2) Uani 1 1 d . . . . .
H01E H 0.695715 0.841299 1.004642 0.046 Uiso 1 1 calc R U . . .
C01F C 0.3703(10) 0.0970(6) 0.8138(7) 0.041(2) Uani 1 1 d . . . . .
H01F H 0.411428 0.076441 0.854833 0.050 Uiso 1 1 calc R U . . .
C01G C 0.9717(9) 0.6149(6) 0.9978(6) 0.036(2) Uani 1 1 d . . . . .
H01A H 0.890408 0.614343 1.012505 0.043 Uiso 1 1 calc R U . . .
H01C H 1.021572 0.632968 1.042896 0.043 Uiso 1 1 calc R U . . .
C01H C 0.8274(8) 0.1814(6) 0.8604(6) 0.0327(17) Uani 1 1 d . . . . .
C01I C 0.1353(8) 0.5379(5) 0.7797(5) 0.0295(17) Uani 1 1 d . . . . .
H01I H 0.067353 0.550408 0.805138 0.035 Uiso 1 1 calc R U . . .
C01J C 0.4955(10) 0.8273(6) 0.6413(6) 0.039(2) Uani 1 1 d . . . . .
H01J H 0.559700 0.813350 0.672397 0.047 Uiso 1 1 calc R U . . .
C01K C 0.6690(8) 0.3624(6) 1.0578(6) 0.0329(18) Uani 1 1 d . . . . .
H01K H 0.644935 0.357342 1.106869 0.039 Uiso 1 1 calc R U . . .
C01L C 0.8029(8) 0.4700(5) 0.7401(5) 0.0277(16) Uani 1 1 d . . . . .
C01M C 0.8590(9) 0.0943(6) 0.8521(6) 0.0345(18) Uani 1 1 d . . . . .
C01N C 0.2491(9) 0.1580(6) 0.6899(7) 0.039(2) Uani 1 1 d . . . . .
C01O C 0.7198(9) 0.2169(6) 1.0479(6) 0.038(2) Uani 1 1 d . . . . .
H01O H 0.698897 0.204058 1.095816 0.045 Uiso 1 1 calc R U . . .
C01P C 0.8426(8) 0.2259(5) 0.7983(5) 0.0286(17) Uani 1 1 d . . . . .
C01Q C 0.5720(9) 0.6989(6) 0.8452(6) 0.0339(19) Uani 1 1 d . . . . .
H01Q H 0.540146 0.663128 0.805536 0.041 Uiso 1 1 calc R U . . .
C01R C 0.7670(9) 0.6001(6) 0.7696(6) 0.0345(19) Uani 1 1 d . . . . .
H01R H 0.760804 0.655495 0.768650 0.041 Uiso 1 1 calc R U . . .
C01S C 0.6927(9) 0.7245(6) 0.9610(6) 0.036(2) Uani 1 1 d . . . . .
H01S H 0.742551 0.706325 0.999335 0.043 Uiso 1 1 calc R U . . .
C01T C 0.4093(9) 0.7705(6) 0.6158(6) 0.0331(18) Uani 1 1 d . . . . .
C01U C 0.6618(8) 0.4373(6) 1.0314(5) 0.0311(17) Uani 1 1 d . . . . .
C01V C 0.2914(10) 0.0471(6) 0.7680(7) 0.045(2) Uani 1 1 d . . . . .
C01W C 0.6618(8) 0.5381(5) 0.9579(5) 0.0306(17) Uani 1 1 d . . . . .
C01X C 0.5322(8) 0.2594(6) 0.6530(6) 0.0328(19) Uani 1 1 d . . . . .
H01X H 0.533920 0.204570 0.658958 0.039 Uiso 1 1 calc R U . . .
C01Y C 0.5907(10) 0.8333(6) 0.9069(6) 0.039(2) Uani 1 1 d . . . . .
C01Z C 0.7665(9) 0.1665(6) 0.9930(6) 0.0359(19) Uani 1 1 d . . . . .
H01Z H 0.784591 0.112798 0.996643 0.043 Uiso 1 1 calc R U . . .
C020 C 0.7802(10) 0.0373(6) 0.8128(6) 0.040(2) Uani 1 1 d . . . . .
C021 C 0.4943(8) 0.6329(5) 0.6121(5) 0.0302(17) Uani 1 1 d . . . . .
C022 C 0.6481(9) 0.6703(6) 0.9020(6) 0.0335(18) Uani 1 1 d . . . . .
C023 C 0.2340(9) 0.7240(6) 0.7177(6) 0.0343(19) Uani 1 1 d . . . . .
H023 H 0.231935 0.778726 0.711679 0.041 Uiso 1 1 calc R U . . .
C024 C 0.4769(11) 0.2305(7) 0.8506(7) 0.045(2) Uani 1 1 d . . . . .
H02A H 0.541662 0.245463 0.821424 0.068 Uiso 1 1 calc R U . . .
H02B H 0.506222 0.201667 0.892358 0.068 Uiso 1 1 calc R U . . .
H02C H 0.438279 0.278055 0.870187 0.068 Uiso 1 1 calc R U . . .
C025 C 0.7827(8) 0.2118(6) 0.9286(5) 0.0318(17) Uani 1 1 d . . . . .
C026 C 1.0049(9) 0.5296(6) 0.9702(6) 0.035(2) Uani 1 1 d . . . . .
H02 H 0.953786 0.511173 0.925764 0.042 Uiso 1 1 calc R U . . .
H H 1.085528 0.530432 0.954385 0.042 Uiso 1 1 calc R U . . .
C027 C 0.4865(10) 0.9060(6) 0.6205(6) 0.041(2) Uani 1 1 d . . . . .
H027 H 0.544966 0.944040 0.638083 0.050 Uiso 1 1 calc R U . . .
C028 C 0.9148(12) -0.0693(7) 0.8412(7) 0.051(3) Uani 1 1 d . . . . .
C029 C 0.9842(10) 0.6740(6) 0.9386(7) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.927841 0.660446 0.896398 0.063 Uiso 1 1 calc R U . . .
HA H 1.062742 0.671992 0.920819 0.063 Uiso 1 1 calc R U . . .
HB H 0.969924 0.727292 0.960837 0.063 Uiso 1 1 calc R U . . .
C02A C 0.5432(10) 0.7800(6) 0.8472(6) 0.040(2) Uani 1 1 d . . . . .
H02D H 0.492901 0.798225 0.809080 0.048 Uiso 1 1 calc R U . . .
C02B C 0.3941(10) 0.9278(6) 0.5751(6) 0.040(2) Uani 1 1 d . . . . .
C02C C 0.9683(10) 0.0684(7) 0.8836(6) 0.043(2) Uani 1 1 d . . . . .
C02D C 0.1840(11) 0.1894(7) 0.6223(8) 0.052(3) Uani 1 1 d . . . . .
H02E H 0.147910 0.145255 0.590138 0.078 Uiso 1 1 calc R U . . .
H02F H 0.238507 0.217747 0.593856 0.078 Uiso 1 1 calc R U . . .
H02G H 0.123927 0.225314 0.639722 0.078 Uiso 1 1 calc R U . . .
C02E C 0.2319(10) 0.0789(6) 0.7075(7) 0.047(2) Uani 1 1 d . . . . .
H02H H 0.177808 0.046125 0.676983 0.056 Uiso 1 1 calc R U . . .
C02F C 0.9917(12) -0.0125(7) 0.8778(7) 0.054(3) Uani 1 1 d . . . . .
H02I H 1.062699 -0.029306 0.899642 0.065 Uiso 1 1 calc R U . . .
C02G C 0.3159(9) 0.7930(6) 0.5670(6) 0.037(2) Uani 1 1 d . . . . .
H02J H 0.258203 0.754836 0.548425 0.045 Uiso 1 1 calc R U . . .
C02H C 0.6229(12) 0.9695(7) 0.9570(8) 0.055(3) Uani 1 1 d . . . . .
H02K H 0.604273 1.022767 0.944262 0.083 Uiso 1 1 calc R U . . .
H02L H 0.706328 0.961631 0.954157 0.083 Uiso 1 1 calc R U . . .
H02M H 0.600479 0.962767 1.007909 0.083 Uiso 1 1 calc R U . . .
C02I C 0.3076(10) 0.8715(6) 0.5458(6) 0.041(2) Uani 1 1 d . . . . .
H02N H 0.245837 0.885808 0.512931 0.049 Uiso 1 1 calc R U . . .
C02J C 0.6656(11) 0.0616(7) 0.7752(9) 0.056(3) Uani 1 1 d . . . . .
H02O H 0.637149 0.108480 0.803406 0.084 Uiso 1 1 calc R U . . .
H02P H 0.608322 0.018411 0.774492 0.084 Uiso 1 1 calc R U . . .
H02Q H 0.678021 0.073397 0.723807 0.084 Uiso 1 1 calc R U . . .
C02K C 0.8085(12) -0.0439(7) 0.8074(7) 0.050(3) Uani 1 1 d . . . . .
H02R H 0.756293 -0.081547 0.781027 0.060 Uiso 1 1 calc R U . . .
C02L C 0.4568(12) 1.0649(7) 0.5844(8) 0.052(3) Uani 1 1 d . . . . .
H02S H 0.534979 1.052669 0.569133 0.078 Uiso 1 1 calc R U . . .
H02T H 0.455796 1.066924 0.639117 0.078 Uiso 1 1 calc R U . . .
H02U H 0.434426 1.115956 0.567709 0.078 Uiso 1 1 calc R U . . .
C02M C 0.2764(13) -0.0408(7) 0.7836(10) 0.065(4) Uani 1 1 d . . . . .
H02V H 0.325211 -0.073429 0.751120 0.098 Uiso 1 1 calc R U . . .
H02W H 0.195082 -0.057478 0.773379 0.098 Uiso 1 1 calc R U . . .
H02X H 0.299408 -0.046794 0.836141 0.098 Uiso 1 1 calc R U . . .
C02N C 1.0554(12) 0.1268(8) 0.9227(8) 0.059(3) Uani 1 1 d . . . . .
H02Y H 1.047748 0.128870 0.976921 0.088 Uiso 1 1 calc R U . . .
HC H 1.041458 0.179044 0.905549 0.088 Uiso 1 1 calc R U . . .
HD H 1.133740 0.110597 0.911122 0.088 Uiso 1 1 calc R U . . .
C02O C 0.9431(16) -0.1568(8) 0.8337(10) 0.073(4) Uani 1 1 d . . . . .
H02Z H 0.953338 -0.173961 0.780961 0.110 Uiso 1 1 calc R U . . .
HE H 0.879463 -0.187342 0.851696 0.110 Uiso 1 1 calc R U . . .
HF H 1.014723 -0.165237 0.863499 0.110 Uiso 1 1 calc R U . . .
C02P C 0.111(3) 1.1189(19) 0.3711(16) 0.092(9) Uani 0.583(12) 1 d D . P A 1
H2 H 0.110406 1.095598 0.318012 0.111 Uiso 0.583(12) 1 calc R U P A 1
ClA Cl 0.033(2) 1.0211(15) 0.4488(15) 0.215(14) Uani 0.417(12) 1 d D . P A -1
Cl1A Cl 0.2269(14) 1.1144(19) 0.4049(12) 0.177(11) Uani 0.417(12) 1 d D . P A -1
Cl2A Cl 0.011(3) 1.1847(17) 0.409(2) 0.232(15) Uani 0.417(12) 1 d D . P A -1
C02Q C 0.077(2) 1.092(2) 0.387(2) 0.092(9) Uani 0.417(12) 1 d D . P A -1
H3 H 0.059382 1.072417 0.332850 0.111 Uiso 0.417(12) 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
N006 Pt01 N003 178.1(3) . . ?
N006 Pt01 N009 89.8(3) . . ?
N007 Pt01 N003 90.3(3) . . ?
N007 Pt01 N006 89.8(3) . . ?
N007 Pt01 N009 179.6(3) . . ?
N009 Pt01 N003 90.0(3) . . ?
N008 Pt02 N00B 89.4(3) . . ?
N00C Pt02 N008 179.1(3) . . ?
N00C Pt02 N00B 90.6(3) . . ?
N00E Pt02 N008 90.4(3) . . ?
N00E Pt02 N00B 178.5(3) . . ?
N00E Pt02 N00C 89.7(3) . . ?
C00P N003 Pt01 126.5(6) . . ?
C021 N003 Pt01 127.5(6) . . ?
C021 N003 C00P 105.8(7) . . ?
C02P Cl ClA 75.5(11) . . ?
Cl2A Cl C02P 68.6(18) . . ?
Cl2A Cl ClA 120.4(18) . . ?
Cl2A Cl C02Q 86.1(18) . . ?
C02Q Cl C02P 21.0(16) . . ?
C02Q Cl ClA 55.1(16) . . ?
C02B O005 C02L 114.8(9) . . ?
C013 N006 Pt01 126.0(6) . . ?
C016 N006 Pt01 127.1(6) . . ?
C016 N006 C013 106.9(7) . . ?
C00M N007 Pt01 126.3(6) . . ?
C00M N007 C00N 108.0(7) . . ?
C00N N007 Pt01 125.7(6) . . ?
C014 N008 Pt02 126.4(6) . . ?
C014 N008 C01P 107.4(7) . . ?
C01P N008 Pt02 126.2(6) . . ?
C00I N009 Pt01 126.7(6) . . ?
C010 N009 Pt01 126.0(6) . . ?
C010 N009 C00I 107.3(7) . . ?
C02P Cl1 ClA 81.1(14) . . ?
Cl1A Cl1 C02P 54.5(15) . . ?
Cl1A Cl1 ClA 132.5(14) . . ?
Cl1A Cl1 C02Q 76.8(15) . . ?
C02Q Cl1 C02P 22.7(10) . . ?
C02Q Cl1 ClA 58.6(14) . . ?
C01D N00B Pt02 125.4(6) . . ?
C01D N00B C025 107.2(8) . . ?
C025 N00B Pt02 127.4(7) . . ?
C01U N00C Pt02 126.0(6) . . ?
C01U N00C C01W 107.1(8) . . ?
C01W N00C Pt02 126.9(6) . . ?
C01Y O00D C02H 116.6(9) . . ?
C01C N00E Pt02 127.0(6) . . ?
C01L N00E Pt02 125.8(6) . . ?
C01L N00E C01C 107.2(7) . . ?
C02P Cl2 Cl1A 45.5(11) . . ?
C02P Cl2 Cl2A 53.1(13) . . ?
Cl1A Cl2 Cl2A 87.8(9) . . ?
C00I C00G C01T 115.3(8) . . ?
C00I C00G C021 126.9(8) . . ?
C021 C00G C01T 117.7(8) . . ?
C00N C00H C00P 123.2(8) . . ?
C00N C00H C015 117.9(7) . . ?
C00P C00H C015 118.8(8) . . ?
N009 C00I C023 108.1(8) . . ?
C00G C00I N009 124.8(8) . . ?
C00G C00I C023 126.9(8) . . ?
C00X C00J H00J 126.5 . . ?
C00X C00J C01P 106.9(8) . . ?
C01P C00J H00J 126.5 . . ?
C00S C00K H00K 120.6 . . ?
C017 C00K H00K 120.6 . . ?
C017 C00K C00S 118.7(8) . . ?
C00P C00L H00L 126.3 . . ?
C00T C00L H00L 126.3 . . ?
C00T C00L C00P 107.5(8) . . ?
N007 C00M C00Z 126.8(8) . . ?
N007 C00M C01X 108.1(8) . . ?
C00Z C00M C01X 125.1(8) . . ?
N007 C00N C00H 127.7(8) . . ?
N007 C00N C00W 108.1(7) . . ?
C00H C00N C00W 124.2(8) . . ?
C01B C00O H00O 126.3 . . ?
C01B C00O C01U 107.4(9) . . ?
C01U C00O H00O 126.3 . . ?
N003 C00P C00H 126.1(8) . . ?
N003 C00P C00L 108.9(8) . . ?
C00H C00P C00L 125.0(8) . . ?
C00S C00Q C00U 121.1(8) . . ?
C00S C00Q C015 119.2(9) . . ?
C015 C00Q C00U 119.7(8) . . ?
C016 C00R H00R 126.5 . . ?
C019 C00R H00R 126.5 . . ?
C019 C00R C016 106.9(9) . . ?
C00K C00S H00S 119.1 . . ?
C00Q C00S C00K 121.7(9) . . ?
C00Q C00S H00S 119.1 . . ?
C00L C00T H00T 126.4 . . ?
C00L C00T C021 107.2(8) . . ?
C021 C00T H00T 126.4 . . ?
C014 C00U C00Q 118.1(8) . . ?
C014 C00U C01L 123.9(9) . . ?
C01L C00U C00Q 118.0(8) . . ?
C010 C00V H00V 126.3 . . ?
C023 C00V H00V 126.3 . . ?
C023 C00V C010 107.3(8) . . ?
C00N C00W H00W 126.0 . . ?
C01X C00W C00N 107.9(8) . . ?
C01X C00W H00W 126.0 . . ?
C00J C00X H00X 125.9 . . ?
C00J C00X C014 108.1(9) . . ?
C014 C00X H00X 125.9 . . ?
C015 C00Y H00Y 119.3 . . ?
C017 C00Y H00Y 119.3 . . ?
C017 C00Y C015 121.4(9) . . ?
C00M C00Z C018 118.1(8) . . ?
C013 C00Z C00M 123.7(8) . . ?
C013 C00Z C018 118.2(8) . . ?
N009 C010 C00V 108.4(8) . . ?
C01I C010 N009 125.8(8) . . ?
C01I C010 C00V 125.7(9) . . ?
C01L C011 H011 126.2 . . ?
C01R C011 H011 126.2 . . ?
C01R C011 C01L 107.5(8) . . ?
C01C C012 C01W 125.0(9) . . ?
C01C C012 C022 116.8(9) . . ?
C01W C012 C022 118.3(9) . . ?
N006 C013 C019 107.9(8) . . ?
C00Z C013 N006 127.4(8) . . ?
C00Z C013 C019 124.7(8) . . ?
N008 C014 C00U 126.0(8) . . ?
N008 C014 C00X 108.9(8) . . ?
C00U C014 C00X 125.0(9) . . ?
C00Q C015 C00H 120.9(8) . . ?
C00Y C015 C00H 120.3(8) . . ?
C00Y C015 C00Q 118.9(8) . . ?
N006 C016 C00R 110.4(8) . . ?
N006 C016 C01I 124.9(8) . . ?
C01I C016 C00R 124.7(8) . . ?
C00K C017 H017 120.0 . . ?
C00Y C017 C00K 120.1(9) . . ?
C00Y C017 H017 120.0 . . ?
C01A C018 C00Z 119.3(9) . . ?
C01A C018 C01N 121.1(9) . . ?
C01N C018 C00Z 119.4(9) . . ?
C00R C019 C013 107.9(8) . . ?
C00R C019 H019 126.1 . . ?
C013 C019 H019 126.1 . . ?
C018 C01A C01F 118.2(10) . . ?
C018 C01A C024 120.9(9) . . ?
C01F C01A C024 120.8(10) . . ?
C00O C01B H01B 126.0 . . ?
C00O C01B C01W 107.9(9) . . ?
C01W C01B H01B 126.0 . . ?
N00E C01C C01R 107.9(8) . . ?
C012 C01C N00E 126.0(9) . . ?
C012 C01C C01R 126.0(9) . . ?
N00B C01D C01K 125.6(9) . . ?
N00B C01D C01O 109.6(9) . . ?
C01K C01D C01O 124.8(9) . . ?
C01S C01E H01E 120.4 . . ?
C01Y C01E H01E 120.4 . . ?
C01Y C01E C01S 119.3(10) . . ?
C01A C01F H01F 119.0 . . ?
C01V C01F C01A 121.9(11) . . ?
C01V C01F H01F 119.0 . . ?
H01A C01G H01C 107.7 . . ?
C026 C01G H01A 108.9 . . ?
C026 C01G H01C 108.9 . . ?
C029 C01G H01A 108.9 . . ?
C029 C01G H01C 108.9 . . ?
C029 C01G C026 113.4(9) . . ?
C01P C01H C01M 117.5(9) . . ?
C025 C01H C01M 118.1(8) . . ?
C025 C01H C01P 124.4(9) . . ?
C010 C01I C016 126.3(9) . . ?
C010 C01I H01I 116.9 . . ?
C016 C01I H01I 116.9 . . ?
C01T C01J H01J 120.0 . . ?
C01T C01J C027 120.0(10) . . ?
C027 C01J H01J 120.0 . . ?
C01D C01K H01K 117.0 . . ?
C01U C01K C01D 126.0(9) . . ?
C01U C01K H01K 117.0 . . ?
N00E C01L C00U 126.9(8) . . ?
N00E C01L C011 109.4(8) . . ?
C00U C01L C011 123.7(8) . . ?
C020 C01M C01H 120.1(9) . . ?
C020 C01M C02C 119.1(9) . . ?
C02C C01M C01H 120.8(9) . . ?
C018 C01N C02D 121.2(9) . . ?
C02E C01N C018 117.7(11) . . ?
C02E C01N C02D 121.1(10) . . ?
C01D C01O H01O 126.5 . . ?
C01Z C01O C01D 106.9(9) . . ?
C01Z C01O H01O 126.5 . . ?
N008 C01P C00J 108.5(8) . . ?
N008 C01P C01H 126.6(9) . . ?
C01H C01P C00J 124.9(8) . . ?
C022 C01Q H01Q 119.4 . . ?
C02A C01Q H01Q 119.4 . . ?
C02A C01Q C022 121.2(9) . . ?
C011 C01R C01C 107.8(8) . . ?
C011 C01R H01R 126.1 . . ?
C01C C01R H01R 126.1 . . ?
C01E C01S H01S 119.1 . . ?
C022 C01S C01E 121.7(10) . . ?
C022 C01S H01S 119.1 . . ?
C01J C01T C00G 122.9(9) . . ?
C01J C01T C02G 118.5(9) . . ?
C02G C01T C00G 118.5(9) . . ?
N00C C01U C00O 109.5(8) . . ?
N00C C01U C01K 126.4(9) . . ?
C01K C01U C00O 123.9(9) . . ?
C01F C01V C02M 119.8(12) . . ?
C02E C01V C01F 117.9(10) . . ?
C02E C01V C02M 122.3(12) . . ?
N00C C01W C01B 108.1(8) . . ?
C012 C01W N00C 125.1(8) . . ?
C012 C01W C01B 126.8(9) . . ?
C00M C01X H01X 126.1 . . ?
C00W C01X C00M 107.9(8) . . ?
C00W C01X H01X 126.1 . . ?
O00D C01Y C01E 123.9(10) . . ?
O00D C01Y C02A 115.8(10) . . ?
C01E C01Y C02A 120.4(9) . . ?
C01O C01Z H01Z 126.5 . . ?
C01O C01Z C025 107.1(9) . . ?
C025 C01Z H01Z 126.5 . . ?
C01M C020 C02J 121.5(9) . . ?
C02K C020 C01M 119.8(10) . . ?
C02K C020 C02J 118.7(11) . . ?
N003 C021 C00G 123.7(8) . . ?
N003 C021 C00T 110.5(8) . . ?
C00T C021 C00G 125.8(8) . . ?
C01Q C022 C012 120.0(9) . . ?
C01S C022 C012 121.8(9) . . ?
C01S C022 C01Q 118.2(9) . . ?
C00I C023 H023 125.6 . . ?
C00V C023 C00I 108.7(8) . . ?
C00V C023 H023 125.6 . . ?
C01A C024 H02A 109.5 . . ?
C01A C024 H02B 109.5 . . ?
C01A C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
N00B C025 C01H 126.0(9) . . ?
N00B C025 C01Z 109.1(9) . . ?
C01H C025 C01Z 124.8(9) . . ?
C01G C026 H02 108.8 . . ?
C01G C026 H 108.8 . . ?
C026 C026 C01G 113.6(11) 2_767 . ?
C026 C026 H02 108.8 2_767 . ?
C026 C026 H 108.8 2_767 . ?
H02 C026 H 107.7 . . ?
C01J C027 H027 119.5 . . ?
C02B C027 C01J 121.1(10) . . ?
C02B C027 H027 119.5 . . ?
C02F C028 C02K 118.6(10) . . ?
C02F C028 C02O 122.0(13) . . ?
C02K C028 C02O 119.3(13) . . ?
C01G C029 H1 109.5 . . ?
C01G C029 HA 109.5 . . ?
C01G C029 HB 109.5 . . ?
H1 C029 HA 109.5 . . ?
H1 C029 HB 109.5 . . ?
HA C029 HB 109.5 . . ?
C01Q C02A H02D 120.4 . . ?
C01Y C02A C01Q 119.2(10) . . ?
C01Y C02A H02D 120.4 . . ?
C027 C02B O005 126.2(10) . . ?
C027 C02B C02I 120.7(9) . . ?
C02I C02B O005 113.1(10) . . ?
C01M C02C C02N 120.7(10) . . ?
C02F C02C C01M 119.0(11) . . ?
C02F C02C C02N 120.3(11) . . ?
C01N C02D H02E 109.5 . . ?
C01N C02D H02F 109.5 . . ?
C01N C02D H02G 109.5 . . ?
H02E C02D H02F 109.5 . . ?
H02E C02D H02G 109.5 . . ?
H02F C02D H02G 109.5 . . ?
C01N C02E H02H 118.4 . . ?
C01V C02E C01N 123.1(11) . . ?
C01V C02E H02H 118.4 . . ?
C028 C02F C02C 122.7(11) . . ?
C028 C02F H02I 118.6 . . ?
C02C C02F H02I 118.6 . . ?
C01T C02G H02J 119.3 . . ?
C02I C02G C01T 121.4(10) . . ?
C02I C02G H02J 119.3 . . ?
O00D C02H H02K 109.5 . . ?
O00D C02H H02L 109.5 . . ?
O00D C02H H02M 109.5 . . ?
H02K C02H H02L 109.5 . . ?
H02K C02H H02M 109.5 . . ?
H02L C02H H02M 109.5 . . ?
C02B C02I C02G 118.3(10) . . ?
C02B C02I H02N 120.8 . . ?
C02G C02I H02N 120.8 . . ?
C020 C02J H02O 109.5 . . ?
C020 C02J H02P 109.5 . . ?
C020 C02J H02Q 109.5 . . ?
H02O C02J H02P 109.5 . . ?
H02O C02J H02Q 109.5 . . ?
H02P C02J H02Q 109.5 . . ?
C020 C02K C028 120.6(12) . . ?
C020 C02K H02R 119.7 . . ?
C028 C02K H02R 119.7 . . ?
O005 C02L H02S 109.5 . . ?
O005 C02L H02T 109.5 . . ?
O005 C02L H02U 109.5 . . ?
H02S C02L H02T 109.5 . . ?
H02S C02L H02U 109.5 . . ?
H02T C02L H02U 109.5 . . ?
C01V C02M H02V 109.5 . . ?
C01V C02M H02W 109.5 . . ?
C01V C02M H02X 109.5 . . ?
H02V C02M H02W 109.5 . . ?
H02V C02M H02X 109.5 . . ?
H02W C02M H02X 109.5 . . ?
C02C C02N H02Y 109.5 . . ?
C02C C02N HC 109.5 . . ?
C02C C02N HD 109.5 . . ?
H02Y C02N HC 109.5 . . ?
H02Y C02N HD 109.5 . . ?
HC C02N HD 109.5 . . ?
C028 C02O H02Z 109.5 . . ?
C028 C02O HE 109.5 . . ?
C028 C02O HF 109.5 . . ?
H02Z C02O HE 109.5 . . ?
H02Z C02O HF 109.5 . . ?
HE C02O HF 109.5 . . ?
Cl C02P H2 108.3 . . ?
Cl1 C02P Cl 110.5(17) . . ?
Cl1 C02P Cl2 111.3(19) . . ?
Cl1 C02P H2 108.3 . . ?
Cl2 C02P Cl 110.0(16) . . ?
Cl2 C02P H2 108.3 . . ?
Cl1A C02P Cl 140(2) . . ?
Cl1A C02P Cl1 40.9(12) . . ?
Cl1A C02P Cl2 73(2) . . ?
Cl1A C02P H2 108.5 . . ?
Cl1A C02P Cl2A 121(3) . . ?
Cl2A C02P Cl 38.1(13) . . ?
Cl2A C02P Cl1 121(2) . . ?
Cl2A C02P Cl2 72.2(18) . . ?
Cl2A C02P H2 126.7 . . ?
C02Q C02P Cl 49(4) . . ?
C02Q C02P Cl1 67(3) . . ?
C02Q C02P Cl2 149(4) . . ?
C02Q C02P H2 101.0 . . ?
C02Q C02P Cl1A 107(3) . . ?
C02Q C02P Cl2A 82(4) . . ?
Cl1 ClA Cl 88.8(7) . . ?
C02Q ClA Cl 41.1(11) . . ?
C02Q ClA Cl1 50.5(12) . . ?
Cl1 Cl1A Cl2 140.5(14) . . ?
Cl1 Cl1A C02P 84.7(16) . . ?
Cl1 Cl1A C02Q 63.5(16) . . ?
C02P Cl1A Cl2 61.5(17) . . ?
C02P Cl1A C02Q 21.6(11) . . ?
C02Q Cl1A Cl2 80.2(16) . . ?
Cl Cl2A Cl2 127.3(19) . . ?
Cl Cl2A C02P 73(2) . . ?
Cl Cl2A C02Q 53.7(14) . . ?
C02P Cl2A Cl2 54.7(14) . . ?
C02P Cl2A C02Q 22.3(13) . . ?
C02Q Cl2A Cl2 76.0(14) . . ?
Cl C02Q Cl1 144(3) . . ?
Cl C02Q ClA 83.8(19) . . ?
Cl C02Q Cl1A 142(3) . . ?
Cl C02Q Cl2A 40.2(15) . . ?
Cl C02Q H3 95.4 . . ?
Cl1 C02Q ClA 71.0(18) . . ?
Cl1 C02Q Cl1A 39.7(11) . . ?
Cl1 C02Q Cl2A 127(2) . . ?
Cl1 C02Q H3 116.8 . . ?
C02P C02Q Cl 110(5) . . ?
C02P C02Q Cl1 90(3) . . ?
C02P C02Q ClA 160(5) . . ?
C02P C02Q Cl1A 51(3) . . ?
C02P C02Q Cl2A 75(4) . . ?
C02P C02Q H3 82.8 . . ?
ClA C02Q H3 111.4 . . ?
Cl1A C02Q ClA 109(2) . . ?
Cl1A C02Q Cl2A 103(2) . . ?
Cl1A C02Q H3 111.4 . . ?
Cl2A C02Q ClA 110(2) . . ?
Cl2A C02Q H3 111.4 . . ?
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
Pt01 N003 2.032(7) . ?
Pt01 N006 2.025(7) . ?
Pt01 N007 2.024(7) . ?
Pt01 N009 2.030(7) . ?
Pt02 N008 2.035(8) . ?
Pt02 N00B 2.038(8) . ?
Pt02 N00C 2.027(7) . ?
Pt02 N00E 2.015(8) . ?
N003 C00P 1.374(11) . ?
N003 C021 1.368(11) . ?
Cl C02P 1.76(3) . ?
Cl ClA 2.14(2) . ?
Cl Cl2A 1.14(3) . ?
Cl C02Q 1.42(3) . ?
O005 C02B 1.393(12) . ?
O005 C02L 1.425(15) . ?
N006 C013 1.377(11) . ?
N006 C016 1.370(11) . ?
N007 C00M 1.368(11) . ?
N007 C00N 1.370(11) . ?
N008 C014 1.358(12) . ?
N008 C01P 1.385(11) . ?
N009 C00I 1.387(11) . ?
N009 C010 1.383(12) . ?
Cl1 C02P 1.73(2) . ?
Cl1 ClA 1.96(3) . ?
Cl1 Cl1A 1.14(3) . ?
Cl1 C02Q 1.60(3) . ?
N00B C01D 1.364(13) . ?
N00B C025 1.367(12) . ?
N00C C01U 1.347(12) . ?
N00C C01W 1.400(11) . ?
O00D C01Y 1.367(12) . ?
O00D C02H 1.430(15) . ?
N00E C01C 1.389(11) . ?
N00E C01L 1.358(12) . ?
Cl2 C02P 1.75(3) . ?
Cl2 Cl1A 1.90(3) . ?
Cl2 Cl2A 2.04(3) . ?
C00G C00I 1.374(13) . ?
C00G C01T 1.507(12) . ?
C00G C021 1.418(13) . ?
C00H C00N 1.398(12) . ?
C00H C00P 1.400(12) . ?
C00H C015 1.518(12) . ?
C00I C023 1.434(13) . ?
C00J H00J 0.9300 . ?
C00J C00X 1.345(14) . ?
C00J C01P 1.438(14) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.406(13) . ?
C00K C017 1.387(14) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.436(12) . ?
C00L C00T 1.339(13) . ?
C00M C00Z 1.396(13) . ?
C00M C01X 1.445(12) . ?
C00N C00W 1.442(12) . ?
C00O H00O 0.9300 . ?
C00O C01B 1.333(15) . ?
C00O C01U 1.449(13) . ?
C00Q C00S 1.362(13) . ?
C00Q C00U 1.488(13) . ?
C00Q C015 1.419(12) . ?
C00R H00R 0.9300 . ?
C00R C016 1.425(13) . ?
C00R C019 1.343(14) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C021 1.410(13) . ?
C00U C014 1.391(13) . ?
C00U C01L 1.404(13) . ?
C00V H00V 0.9300 . ?
C00V C010 1.448(12) . ?
C00V C023 1.339(14) . ?
C00W H00W 0.9300 . ?
C00W C01X 1.328(13) . ?
C00X H00X 0.9300 . ?
C00X C014 1.432(13) . ?
C00Y H00Y 0.9300 . ?
C00Y C015 1.387(13) . ?
C00Y C017 1.377(14) . ?
C00Z C013 1.364(13) . ?
C00Z C018 1.509(12) . ?
C010 C01I 1.368(13) . ?
C011 H011 0.9300 . ?
C011 C01L 1.437(12) . ?
C011 C01R 1.337(14) . ?
C012 C01C 1.379(14) . ?
C012 C01W 1.389(14) . ?
C012 C022 1.519(13) . ?
C013 C019 1.459(13) . ?
C016 C01I 1.385(13) . ?
C017 H017 0.9300 . ?
C018 C01A 1.394(15) . ?
C018 C01N 1.405(14) . ?
C019 H019 0.9300 . ?
C01A C01F 1.409(13) . ?
C01A C024 1.504(15) . ?
C01B H01B 0.9300 . ?
C01B C01W 1.438(13) . ?
C01C C01R 1.446(14) . ?
C01D C01K 1.393(14) . ?
C01D C01O 1.428(13) . ?
C01E H01E 0.9300 . ?
C01E C01S 1.396(14) . ?
C01E C01Y 1.392(15) . ?
C01F H01F 0.9300 . ?
C01F C01V 1.385(17) . ?
C01G H01A 0.9700 . ?
C01G H01C 0.9700 . ?
C01G C026 1.526(13) . ?
C01G C029 1.506(15) . ?
C01H C01M 1.502(13) . ?
C01H C01P 1.391(13) . ?
C01H C025 1.387(14) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01T 1.378(15) . ?
C01J C027 1.398(14) . ?
C01K H01K 0.9300 . ?
C01K C01U 1.373(14) . ?
C01M C020 1.402(15) . ?
C01M C02C 1.417(15) . ?
C01N C02D 1.502(17) . ?
C01N C02E 1.395(14) . ?
C01O H01O 0.9300 . ?
C01O C01Z 1.361(15) . ?
C01Q H01Q 0.9300 . ?
C01Q C022 1.403(14) . ?
C01Q C02A 1.397(14) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C022 1.383(14) . ?
C01T C02G 1.401(14) . ?
C01V C02E 1.377(18) . ?
C01V C02M 1.525(14) . ?
C01X H01X 0.9300 . ?
C01Y C02A 1.394(15) . ?
C01Z H01Z 0.9300 . ?
C01Z C025 1.435(14) . ?
C020 C02J 1.501(16) . ?
C020 C02K 1.394(14) . ?
C023 H023 0.9300 . ?
C024 H02A 0.9600 . ?
C024 H02B 0.9600 . ?
C024 H02C 0.9600 . ?
C026 C026 1.508(19) 2_767 ?
C026 H02 0.9700 . ?
C026 H 0.9700 . ?
C027 H027 0.9300 . ?
C027 C02B 1.355(16) . ?
C028 C02F 1.37(2) . ?
C028 C02K 1.401(18) . ?
C028 C02O 1.498(16) . ?
C029 H1 0.9600 . ?
C029 HA 0.9600 . ?
C029 HB 0.9600 . ?
C02A H02D 0.9300 . ?
C02B C02I 1.391(16) . ?
C02C C02F 1.378(16) . ?
C02C C02N 1.473(18) . ?
C02D H02E 0.9600 . ?
C02D H02F 0.9600 . ?
C02D H02G 0.9600 . ?
C02E H02H 0.9300 . ?
C02F H02I 0.9300 . ?
C02G H02J 0.9300 . ?
C02G C02I 1.398(13) . ?
C02H H02K 0.9600 . ?
C02H H02L 0.9600 . ?
C02H H02M 0.9600 . ?
C02I H02N 0.9300 . ?
C02J H02O 0.9600 . ?
C02J H02P 0.9600 . ?
C02J H02Q 0.9600 . ?
C02K H02R 0.9300 . ?
C02L H02S 0.9600 . ?
C02L H02T 0.9600 . ?
C02L H02U 0.9600 . ?
C02M H02V 0.9600 . ?
C02M H02W 0.9600 . ?
C02M H02X 0.9600 . ?
C02N H02Y 0.9600 . ?
C02N HC 0.9600 . ?
C02N HD 0.9600 . ?
C02O H02Z 0.9600 . ?
C02O HE 0.9600 . ?
C02O HF 0.9600 . ?
C02P H2 0.9800 . ?
C02P Cl1A 1.42(4) . ?
C02P Cl2A 1.71(4) . ?
C02P C02Q 0.67(3) . ?
ClA C02Q 1.77(4) . ?
Cl1A C02Q 1.74(3) . ?
Cl2A C02Q 1.75(4) . ?
C02Q H3 0.9800 . ?
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
Pt01 N003 C00P C00H -4.4(13) . . . . ?
Pt01 N003 C00P C00L 176.3(6) . . . . ?
Pt01 N003 C021 C00G 4.7(13) . . . . ?
Pt01 N003 C021 C00T -174.6(6) . . . . ?
Pt01 N006 C013 C00Z -0.3(14) . . . . ?
Pt01 N006 C013 C019 -178.9(6) . . . . ?
Pt01 N006 C016 C00R 179.7(6) . . . . ?
Pt01 N006 C016 C01I -2.0(13) . . . . ?
Pt01 N007 C00M C00Z -1.7(14) . . . . ?
Pt01 N007 C00M C01X 179.9(6) . . . . ?
Pt01 N007 C00N C00H 0.5(13) . . . . ?
Pt01 N007 C00N C00W -179.2(6) . . . . ?
Pt01 N009 C00I C00G 4.5(13) . . . . ?
Pt01 N009 C00I C023 -179.5(6) . . . . ?
Pt01 N009 C010 C00V 179.6(6) . . . . ?
Pt01 N009 C010 C01I -2.8(14) . . . . ?
Pt02 N008 C014 C00U 4.7(14) . . . . ?
Pt02 N008 C014 C00X -176.3(6) . . . . ?
Pt02 N008 C01P C00J 177.8(6) . . . . ?
Pt02 N008 C01P C01H -0.6(14) . . . . ?
Pt02 N00B C01D C01K -0.8(14) . . . . ?
Pt02 N00B C01D C01O -179.2(7) . . . . ?
Pt02 N00B C025 C01H -1.7(14) . . . . ?
Pt02 N00B C025 C01Z 178.5(6) . . . . ?
Pt02 N00C C01U C00O -178.1(6) . . . . ?
Pt02 N00C C01U C01K -2.6(14) . . . . ?
Pt02 N00C C01W C012 -4.0(14) . . . . ?
Pt02 N00C C01W C01B 177.9(6) . . . . ?
Pt02 N00E C01C C012 -5.4(14) . . . . ?
Pt02 N00E C01C C01R 172.7(6) . . . . ?
Pt02 N00E C01L C00U 8.0(13) . . . . ?
Pt02 N00E C01L C011 -172.7(6) . . . . ?
Cl C02P Cl1A Cl1 58(4) . . . . ?
Cl C02P Cl1A Cl2 -101(4) . . . . ?
Cl C02P Cl1A C02Q 46(4) . . . . ?
Cl C02P Cl2A Cl2 -172(2) . . . . ?
Cl C02P Cl2A C02Q 26(4) . . . . ?
Cl C02P C02Q Cl1 -150(4) . . . . ?
Cl C02P C02Q ClA -130(14) . . . . ?
Cl C02P C02Q Cl1A -142(3) . . . . ?
Cl C02P C02Q Cl2A -21(3) . . . . ?
Cl ClA C02Q Cl1 154(2) . . . . ?
Cl ClA C02Q C02P 134(13) . . . . ?
Cl ClA C02Q Cl1A 143(3) . . . . ?
Cl ClA C02Q Cl2A 30.9(16) . . . . ?
Cl Cl2A C02Q Cl1 -133(4) . . . . ?
Cl Cl2A C02Q C02P 148(5) . . . . ?
Cl Cl2A C02Q ClA -52(2) . . . . ?
Cl Cl2A C02Q Cl1A -168(3) . . . . ?
O005 C02B C02I C02G -179.1(10) . . . . ?
N006 C013 C019 C00R -1.0(11) . . . . ?
N006 C016 C01I C010 0.7(16) . . . . ?
N007 C00M C00Z C013 0.8(16) . . . . ?
N007 C00M C00Z C018 179.7(9) . . . . ?
N007 C00M C01X C00W -1.0(11) . . . . ?
N007 C00N C00W C01X -1.1(11) . . . . ?
N009 C00I C023 C00V -0.8(12) . . . . ?
N009 C010 C01I C016 1.9(16) . . . . ?
Cl1 C02P Cl1A Cl2 -158.9(16) . . . . ?
Cl1 C02P Cl1A C02Q -11(4) . . . . ?
Cl1 C02P Cl2A Cl -84(3) . . . . ?
Cl1 C02P Cl2A Cl2 105(3) . . . . ?
Cl1 C02P Cl2A C02Q -57(3) . . . . ?
Cl1 C02P C02Q Cl 150(4) . . . . ?
Cl1 C02P C02Q ClA 20(11) . . . . ?
Cl1 C02P C02Q Cl1A 8(3) . . . . ?
Cl1 C02P C02Q Cl2A 129(2) . . . . ?
Cl1 ClA C02Q Cl -154(2) . . . . ?
Cl1 ClA C02Q C02P -21(12) . . . . ?
Cl1 ClA C02Q Cl1A -11.4(14) . . . . ?
Cl1 ClA C02Q Cl2A -124(2) . . . . ?
Cl1 Cl1A C02Q Cl 122(5) . . . . ?
Cl1 Cl1A C02Q C02P -167(5) . . . . ?
Cl1 Cl1A C02Q ClA 17(2) . . . . ?
Cl1 Cl1A C02Q Cl2A 134(2) . . . . ?
N00B C01D C01K C01U -0.6(16) . . . . ?
N00B C01D C01O C01Z 1.0(12) . . . . ?
O00D C01Y C02A C01Q 179.1(10) . . . . ?
N00E C01C C01R C011 3.0(11) . . . . ?
Cl2 C02P Cl1A Cl1 158.9(16) . . . . ?
Cl2 C02P Cl1A C02Q 147(4) . . . . ?
Cl2 C02P Cl2A Cl 172(2) . . . . ?
Cl2 C02P Cl2A C02Q -162(4) . . . . ?
Cl2 C02P C02Q Cl 56(9) . . . . ?
Cl2 C02P C02Q Cl1 -94(8) . . . . ?
Cl2 C02P C02Q ClA -74(16) . . . . ?
Cl2 C02P C02Q Cl1A -85(8) . . . . ?
Cl2 C02P C02Q Cl2A 35(8) . . . . ?
Cl2 Cl1A C02Q Cl -42(4) . . . . ?
Cl2 Cl1A C02Q Cl1 -164.1(18) . . . . ?
Cl2 Cl1A C02Q C02P 29(4) . . . . ?
Cl2 Cl1A C02Q ClA -147(2) . . . . ?
Cl2 Cl1A C02Q Cl2A -30.2(19) . . . . ?
Cl2 Cl2A C02Q Cl -163(3) . . . . ?
Cl2 Cl2A C02Q Cl1 64(3) . . . . ?
Cl2 Cl2A C02Q C02P -15(4) . . . . ?
Cl2 Cl2A C02Q ClA 144.6(19) . . . . ?
Cl2 Cl2A C02Q Cl1A 28.4(18) . . . . ?
C00G C00I C023 C00V 175.0(10) . . . . ?
C00G C01T C02G C02I 175.8(10) . . . . ?
C00H C00N C00W C01X 179.2(9) . . . . ?
C00I N009 C010 C00V -1.1(10) . . . . ?
C00I N009 C010 C01I 176.5(9) . . . . ?
C00I C00G C01T C01J 110.0(11) . . . . ?
C00I C00G C01T C02G -67.2(12) . . . . ?
C00I C00G C021 N003 1.2(16) . . . . ?
C00I C00G C021 C00T -179.7(10) . . . . ?
C00J C00X C014 N008 -2.5(11) . . . . ?
C00J C00X C014 C00U 176.6(9) . . . . ?
C00L C00T C021 N003 -3.3(11) . . . . ?
C00L C00T C021 C00G 177.4(9) . . . . ?
C00M N007 C00N C00H -179.9(9) . . . . ?
C00M N007 C00N C00W 0.5(10) . . . . ?
C00M C00Z C013 N006 0.2(16) . . . . ?
C00M C00Z C013 C019 178.5(9) . . . . ?
C00M C00Z C018 C01A 86.1(12) . . . . ?
C00M C00Z C018 C01N -99.0(11) . . . . ?
C00N N007 C00M C00Z 178.7(9) . . . . ?
C00N N007 C00M C01X 0.3(10) . . . . ?
C00N C00H C00P N003 8.8(15) . . . . ?
C00N C00H C00P C00L -172.1(9) . . . . ?
C00N C00H C015 C00Q -65.1(11) . . . . ?
C00N C00H C015 C00Y 115.4(9) . . . . ?
C00N C00W C01X C00M 1.2(11) . . . . ?
C00O C01B C01W N00C 1.1(11) . . . . ?
C00O C01B C01W C012 -177.0(10) . . . . ?
C00P N003 C021 C00G -178.2(9) . . . . ?
C00P N003 C021 C00T 2.5(10) . . . . ?
C00P C00H C00N N007 -6.7(15) . . . . ?
C00P C00H C00N C00W 172.9(9) . . . . ?
C00P C00H C015 C00Q 112.3(10) . . . . ?
C00P C00H C015 C00Y -67.3(11) . . . . ?
C00P C00L C00T C021 2.7(11) . . . . ?
C00Q C00U C014 N008 -174.5(9) . . . . ?
C00Q C00U C014 C00X 6.5(14) . . . . ?
C00Q C00U C01L N00E 167.7(9) . . . . ?
C00Q C00U C01L C011 -11.5(13) . . . . ?
C00R C016 C01I C010 178.8(9) . . . . ?
C00S C00K C017 C00Y 0.2(14) . . . . ?
C00S C00Q C00U C014 -64.9(12) . . . . ?
C00S C00Q C00U C01L 117.6(10) . . . . ?
C00S C00Q C015 C00H -179.0(8) . . . . ?
C00S C00Q C015 C00Y 0.6(13) . . . . ?
C00T C00L C00P N003 -1.3(11) . . . . ?
C00T C00L C00P C00H 179.5(9) . . . . ?
C00U C00Q C00S C00K 176.7(8) . . . . ?
C00U C00Q C015 C00H 3.5(12) . . . . ?
C00U C00Q C015 C00Y -176.9(8) . . . . ?
C00V C010 C01I C016 179.1(9) . . . . ?
C00X C00J C01P N008 -1.7(11) . . . . ?
C00X C00J C01P C01H 176.8(9) . . . . ?
C00Z C00M C01X C00W -179.4(9) . . . . ?
C00Z C013 C019 C00R -179.6(10) . . . . ?
C00Z C018 C01A C01F 178.3(9) . . . . ?
C00Z C018 C01A C024 -4.5(14) . . . . ?
C00Z C018 C01N C02D 4.2(15) . . . . ?
C00Z C018 C01N C02E -177.1(9) . . . . ?
C010 N009 C00I C00G -174.8(9) . . . . ?
C010 N009 C00I C023 1.2(10) . . . . ?
C010 C00V C023 C00I 0.1(12) . . . . ?
C012 C01C C01R C011 -178.9(10) . . . . ?
C013 N006 C016 C00R 0.4(10) . . . . ?
C013 N006 C016 C01I 178.8(9) . . . . ?
C013 C00Z C018 C01A -95.0(11) . . . . ?
C013 C00Z C018 C01N 79.9(12) . . . . ?
C014 N008 C01P C00J 0.1(10) . . . . ?
C014 N008 C01P C01H -178.3(9) . . . . ?
C014 C00U C01L N00E -9.6(15) . . . . ?
C014 C00U C01L C011 171.2(9) . . . . ?
C015 C00H C00N N007 170.5(8) . . . . ?
C015 C00H C00N C00W -9.9(13) . . . . ?
C015 C00H C00P N003 -168.4(8) . . . . ?
C015 C00H C00P C00L 10.7(14) . . . . ?
C015 C00Q C00S C00K -0.8(14) . . . . ?
C015 C00Q C00U C014 112.5(10) . . . . ?
C015 C00Q C00U C01L -64.9(12) . . . . ?
C015 C00Y C017 C00K -0.3(14) . . . . ?
C016 N006 C013 C00Z 178.9(9) . . . . ?
C016 N006 C013 C019 0.3(10) . . . . ?
C016 C00R C019 C013 1.3(11) . . . . ?
C017 C00K C00S C00Q 0.4(14) . . . . ?
C017 C00Y C015 C00H 179.5(8) . . . . ?
C017 C00Y C015 C00Q 0.0(13) . . . . ?
C018 C00Z C013 N006 -178.6(9) . . . . ?
C018 C00Z C013 C019 -0.3(15) . . . . ?
C018 C01A C01F C01V -2.4(15) . . . . ?
C018 C01N C02E C01V 0.0(16) . . . . ?
C019 C00R C016 N006 -1.1(11) . . . . ?
C019 C00R C016 C01I -179.5(9) . . . . ?
C01A C018 C01N C02D 179.0(10) . . . . ?
C01A C018 C01N C02E -2.3(15) . . . . ?
C01A C01F C01V C02E 0.2(16) . . . . ?
C01A C01F C01V C02M 177.8(10) . . . . ?
C01B C00O C01U N00C -0.6(11) . . . . ?
C01B C00O C01U C01K -176.2(9) . . . . ?
C01C N00E C01L C00U -174.5(9) . . . . ?
C01C N00E C01L C011 4.8(10) . . . . ?
C01C C012 C01W N00C -0.8(16) . . . . ?
C01C C012 C01W C01B 177.0(10) . . . . ?
C01C C012 C022 C01Q 55.7(13) . . . . ?
C01C C012 C022 C01S -122.6(11) . . . . ?
C01D N00B C025 C01H 179.9(9) . . . . ?
C01D N00B C025 C01Z 0.1(11) . . . . ?
C01D C01K C01U N00C 2.5(16) . . . . ?
C01D C01K C01U C00O 177.4(9) . . . . ?
C01D C01O C01Z C025 -0.9(12) . . . . ?
C01E C01S C022 C012 177.6(10) . . . . ?
C01E C01S C022 C01Q -0.7(16) . . . . ?
C01E C01Y C02A C01Q -0.7(16) . . . . ?
C01F C01V C02E C01N 1.0(17) . . . . ?
C01H C01M C020 C02J 2.7(16) . . . . ?
C01H C01M C020 C02K -178.0(10) . . . . ?
C01H C01M C02C C02F 177.1(10) . . . . ?
C01H C01M C02C C02N -2.4(16) . . . . ?
C01J C01T C02G C02I -1.5(15) . . . . ?
C01J C027 C02B O005 179.7(10) . . . . ?
C01J C027 C02B C02I -2.2(17) . . . . ?
C01K C01D C01O C01Z -177.3(10) . . . . ?
C01L N00E C01C C012 177.2(9) . . . . ?
C01L N00E C01C C01R -4.8(10) . . . . ?
C01L C00U C014 N008 2.7(15) . . . . ?
C01L C00U C014 C00X -176.2(9) . . . . ?
C01L C011 C01R C01C -0.1(11) . . . . ?
C01M C01H C01P N008 179.6(9) . . . . ?
C01M C01H C01P C00J 1.5(14) . . . . ?
C01M C01H C025 N00B -178.4(9) . . . . ?
C01M C01H C025 C01Z 1.4(15) . . . . ?
C01M C020 C02K C028 0.4(18) . . . . ?
C01M C02C C02F C028 1.5(18) . . . . ?
C01N C018 C01A C01F 3.4(14) . . . . ?
C01N C018 C01A C024 -179.3(9) . . . . ?
C01O C01D C01K C01U 177.5(10) . . . . ?
C01O C01Z C025 N00B 0.5(11) . . . . ?
C01O C01Z C025 C01H -179.2(10) . . . . ?
C01P N008 C014 C00U -177.7(9) . . . . ?
C01P N008 C014 C00X 1.4(10) . . . . ?
C01P C00J C00X C014 2.5(11) . . . . ?
C01P C01H C01M C020 -79.7(12) . . . . ?
C01P C01H C01M C02C 100.3(11) . . . . ?
C01P C01H C025 N00B 0.2(16) . . . . ?
C01P C01H C025 C01Z 180.0(9) . . . . ?
C01R C011 C01L N00E -3.0(11) . . . . ?
C01R C011 C01L C00U 176.4(9) . . . . ?
C01S C01E C01Y O00D -178.8(10) . . . . ?
C01S C01E C01Y C02A 0.9(16) . . . . ?
C01T C00G C00I N009 171.9(9) . . . . ?
C01T C00G C00I C023 -3.3(15) . . . . ?
C01T C00G C021 N003 -176.7(9) . . . . ?
C01T C00G C021 C00T 2.5(15) . . . . ?
C01T C01J C027 C02B -0.2(17) . . . . ?
C01T C02G C02I C02B -0.8(16) . . . . ?
C01U N00C C01W C012 176.7(9) . . . . ?
C01U N00C C01W C01B -1.5(10) . . . . ?
C01U C00O C01B C01W -0.3(11) . . . . ?
C01W N00C C01U C00O 1.3(10) . . . . ?
C01W N00C C01U C01K 176.7(9) . . . . ?
C01W C012 C01C N00E 5.7(16) . . . . ?
C01W C012 C01C C01R -172.0(10) . . . . ?
C01W C012 C022 C01Q -125.0(11) . . . . ?
C01W C012 C022 C01S 56.7(14) . . . . ?
C01X C00M C00Z C013 179.0(9) . . . . ?
C01X C00M C00Z C018 -2.2(14) . . . . ?
C01Y C01E C01S C022 -0.2(16) . . . . ?
C020 C01M C02C C02F -2.9(16) . . . . ?
C020 C01M C02C C02N 177.6(11) . . . . ?
C021 N003 C00P C00H 178.5(9) . . . . ?
C021 N003 C00P C00L -0.8(10) . . . . ?
C021 C00G C00I N009 -6.0(16) . . . . ?
C021 C00G C00I C023 178.8(10) . . . . ?
C021 C00G C01T C01J -71.9(13) . . . . ?
C021 C00G C01T C02G 110.9(11) . . . . ?
C022 C012 C01C N00E -175.1(9) . . . . ?
C022 C012 C01C C01R 7.2(15) . . . . ?
C022 C012 C01W N00C 180.0(9) . . . . ?
C022 C012 C01W C01B -2.2(15) . . . . ?
C022 C01Q C02A C01Y -0.3(16) . . . . ?
C023 C00V C010 N009 0.6(11) . . . . ?
C023 C00V C010 C01I -177.0(10) . . . . ?
C024 C01A C01F C01V -179.7(10) . . . . ?
C025 N00B C01D C01K 177.6(9) . . . . ?
C025 N00B C01D C01O -0.7(11) . . . . ?
C025 C01H C01M C020 99.0(12) . . . . ?
C025 C01H C01M C02C -81.1(12) . . . . ?
C025 C01H C01P N008 1.0(16) . . . . ?
C025 C01H C01P C00J -177.1(9) . . . . ?
C027 C01J C01T C00G -175.2(10) . . . . ?
C027 C01J C01T C02G 2.0(15) . . . . ?
C027 C02B C02I C02G 2.6(16) . . . . ?
C029 C01G C026 C026 178.7(10) . . . 2_767 ?
C02A C01Q C022 C012 -177.4(9) . . . . ?
C02A C01Q C022 C01S 1.0(15) . . . . ?
C02C C01M C020 C02J -177.3(11) . . . . ?
C02C C01M C020 C02K 2.0(16) . . . . ?
C02D C01N C02E C01V 178.7(11) . . . . ?
C02F C028 C02K C020 -1.8(18) . . . . ?
C02H O00D C01Y C01E 10.3(16) . . . . ?
C02H O00D C01Y C02A -169.5(10) . . . . ?
C02J C020 C02K C028 179.7(12) . . . . ?
C02K C028 C02F C02C 0.9(19) . . . . ?
C02L O005 C02B C027 -6.7(16) . . . . ?
C02L O005 C02B C02I 175.2(10) . . . . ?
C02M C01V C02E C01N -176.5(11) . . . . ?
C02N C02C C02F C028 -179.0(12) . . . . ?
C02O C028 C02F C02C 178.4(12) . . . . ?
C02O C028 C02K C020 -179.4(12) . . . . ?
C02P Cl Cl2A Cl2 9(2) . . . . ?
C02P Cl Cl2A C02Q -12.1(19) . . . . ?
C02P Cl C02Q Cl1 120(7) . . . . ?
C02P Cl C02Q ClA 165(5) . . . . ?
C02P Cl C02Q Cl1A 51(4) . . . . ?
C02P Cl C02Q Cl2A 33(5) . . . . ?
C02P Cl1 Cl1A Cl2 30(2) . . . . ?
C02P Cl1 Cl1A C02Q 4.7(17) . . . . ?
C02P Cl1 C02Q Cl -126(7) . . . . ?
C02P Cl1 C02Q ClA -173(4) . . . . ?
C02P Cl1 C02Q Cl1A -10(4) . . . . ?
C02P Cl1 C02Q Cl2A -72(4) . . . . ?
C02P Cl2 Cl1A Cl1 -34(3) . . . . ?
C02P Cl2 Cl1A C02Q -11.6(15) . . . . ?
C02P Cl1A C02Q Cl -71(6) . . . . ?
C02P Cl1A C02Q Cl1 167(5) . . . . ?
C02P Cl1A C02Q ClA -176(5) . . . . ?
C02P Cl1A C02Q Cl2A -59(4) . . . . ?
C02P Cl2A C02Q Cl -148(5) . . . . ?
C02P Cl2A C02Q Cl1 79(3) . . . . ?
C02P Cl2A C02Q ClA 160(5) . . . . ?
C02P Cl2A C02Q Cl1A 44(3) . . . . ?
ClA Cl C02P Cl1 -16.7(16) . . . . ?
ClA Cl C02P Cl2 -139.9(17) . . . . ?
ClA Cl C02P Cl1A -53(4) . . . . ?
ClA Cl C02P Cl2A -131(2) . . . . ?
ClA Cl C02P C02Q 13(4) . . . . ?
ClA Cl Cl2A Cl2 66(4) . . . . ?
ClA Cl Cl2A C02P 57(2) . . . . ?
ClA Cl Cl2A C02Q 45.1(18) . . . . ?
ClA Cl C02Q Cl1 -44(4) . . . . ?
ClA Cl C02Q C02P -165(5) . . . . ?
ClA Cl C02Q Cl1A -113(5) . . . . ?
ClA Cl C02Q Cl2A -132(2) . . . . ?
ClA Cl1 C02P Cl 17.9(17) . . . . ?
ClA Cl1 C02P Cl2 140.4(19) . . . . ?
ClA Cl1 C02P Cl1A 162(2) . . . . ?
ClA Cl1 C02P Cl2A 59(3) . . . . ?
ClA Cl1 C02P C02Q -6(4) . . . . ?
ClA Cl1 Cl1A Cl2 5(4) . . . . ?
ClA Cl1 Cl1A C02P -24(3) . . . . ?
ClA Cl1 Cl1A C02Q -20(2) . . . . ?
ClA Cl1 C02Q Cl 47(4) . . . . ?
ClA Cl1 C02Q C02P 173(4) . . . . ?
ClA Cl1 C02Q Cl1A 163.0(19) . . . . ?
ClA Cl1 C02Q Cl2A 101(3) . . . . ?
Cl1A Cl1 C02P Cl -144(3) . . . . ?
Cl1A Cl1 C02P Cl2 -21.6(18) . . . . ?
Cl1A Cl1 C02P Cl2A -103(3) . . . . ?
Cl1A Cl1 C02P C02Q -168(4) . . . . ?
Cl1A Cl1 C02Q Cl -116(5) . . . . ?
Cl1A Cl1 C02Q C02P 10(4) . . . . ?
Cl1A Cl1 C02Q ClA -163.0(19) . . . . ?
Cl1A Cl1 C02Q Cl2A -62(3) . . . . ?
Cl1A Cl2 C02P Cl 137(2) . . . . ?
Cl1A Cl2 C02P Cl1 14.6(11) . . . . ?
Cl1A Cl2 C02P Cl2A 132(2) . . . . ?
Cl1A Cl2 C02P C02Q 95(8) . . . . ?
Cl1A C02P Cl2A Cl -132(3) . . . . ?
Cl1A C02P Cl2A Cl2 56(3) . . . . ?
Cl1A C02P Cl2A C02Q -106(4) . . . . ?
Cl1A C02P C02Q Cl 142(3) . . . . ?
Cl1A C02P C02Q Cl1 -8(3) . . . . ?
Cl1A C02P C02Q ClA 12(14) . . . . ?
Cl1A C02P C02Q Cl2A 120(3) . . . . ?
Cl2A Cl C02P Cl1 115(3) . . . . ?
Cl2A Cl C02P Cl2 -8(2) . . . . ?
Cl2A Cl C02P Cl1A 79(4) . . . . ?
Cl2A Cl C02P C02Q 144(5) . . . . ?
Cl2A Cl C02Q Cl1 87(5) . . . . ?
Cl2A Cl C02Q C02P -33(5) . . . . ?
Cl2A Cl C02Q ClA 132(2) . . . . ?
Cl2A Cl C02Q Cl1A 19(5) . . . . ?
Cl2A Cl2 C02P Cl 5.4(15) . . . . ?
Cl2A Cl2 C02P Cl1 -117(2) . . . . ?
Cl2A Cl2 C02P Cl1A -132(2) . . . . ?
Cl2A Cl2 C02P C02Q -37(8) . . . . ?
Cl2A Cl2 Cl1A Cl1 2(3) . . . . ?
Cl2A Cl2 Cl1A C02P 36.5(19) . . . . ?
Cl2A Cl2 Cl1A C02Q 24.9(15) . . . . ?
Cl2A C02P Cl1A Cl1 103(3) . . . . ?
Cl2A C02P Cl1A Cl2 -56(2) . . . . ?
Cl2A C02P Cl1A C02Q 92(5) . . . . ?
Cl2A C02P C02Q Cl 21(3) . . . . ?
Cl2A C02P C02Q Cl1 -129(2) . . . . ?
Cl2A C02P C02Q ClA -109(12) . . . . ?
Cl2A C02P C02Q Cl1A -120(3) . . . . ?
C02Q Cl C02P Cl1 -30(4) . . . . ?
C02Q Cl C02P Cl2 -153(5) . . . . ?
C02Q Cl C02P Cl1A -66(5) . . . . ?
C02Q Cl C02P Cl2A -144(5) . . . . ?
C02Q Cl Cl2A Cl2 21(3) . . . . ?
C02Q Cl Cl2A C02P 12.1(19) . . . . ?
C02Q Cl1 C02P Cl 24(3) . . . . ?
C02Q Cl1 C02P Cl2 146(4) . . . . ?
C02Q Cl1 C02P Cl1A 168(4) . . . . ?
C02Q Cl1 C02P Cl2A 65(4) . . . . ?
C02Q Cl1 Cl1A Cl2 25(3) . . . . ?
C02Q Cl1 Cl1A C02P -4.7(17) . . . . ?
C02Q C02P Cl1A Cl1 11(4) . . . . ?
C02Q C02P Cl1A Cl2 -147(4) . . . . ?
C02Q C02P Cl2A Cl -26(4) . . . . ?
C02Q C02P Cl2A Cl2 162(4) . . . . ?
