#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:58:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348623.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_4348623
loop_
_publ_author_name
'Preston, Dan'
'Tucker, Robert A. J.'
'Garden, Anna L.'
'Crowley, James D.'
_publ_section_title
;
 Heterometallic [MnPtn(L)2n](x+) Macrocycles from Dichloromethane-Derived
 Bis-2-pyridyl-1,2,3-triazole Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8928
_journal_page_last               8934
_journal_paper_doi               10.1021/acs.inorgchem.6b01435
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C54 H67.33 B1.73 F6.93 N16 O5.33 Pt'
_chemical_formula_weight         1371.46
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                101.962(5)
_cell_angle_beta                 102.681(6)
_cell_angle_gamma                94.602(5)
_cell_formula_units_Z            3
_cell_length_a                   14.6109(10)
_cell_length_b                   17.0217(10)
_cell_length_c                   19.1823(11)
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.8770
_cell_measurement_theta_min      3.4420
_cell_volume                     4513.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2821
_diffrn_reflns_av_unetI/netI     0.2956
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.008
_diffrn_reflns_theta_min         3.127
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description
;
'Mon Nov 30 08:08:15 2015'
;
_exptl_crystal_F_000             2085
_exptl_crystal_size_max          0.0893
_exptl_crystal_size_mid          0.0563
_exptl_crystal_size_min          0.0434
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         17976
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.2400
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5716
_reflns_number_total             17976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01435_si_002.cif
_cod_data_source_block           Pt1b2BF42
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348623
_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.
;
_shelxl_version_number           2014-3
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 0.0000 0.5000 0.0000 0.0551(3) Uani 1 2 d S . P . .
Pt2 Pt 0.5000 0.0000 0.0000 0.0771(4) Uani 1 2 d S . P . .
Pt3 Pt 0.5000 0.5000 0.5000 0.0841(4) Uani 1 2 d S . P . .
O2 O 0.2044(9) 0.0062(7) 0.0294(6) 0.083(3) Uani 1 1 d . . . . .
N32 N 0.1403(6) 0.5270(6) 0.0479(5) 0.039(2) Uani 1 1 d . U . . .
O32 O 0.3834(10) 0.1871(9) 0.4174(6) 0.101(4) Uani 1 1 d . . . . .
F11 F 0.3853(8) 0.7038(6) 0.1010(6) 0.100(3) Uani 1 1 d . . . . .
F12 F 0.2589(12) 0.7390(8) 0.1404(13) 0.194(9) Uani 1 1 d . . . . .
F14 F 0.3460(9) 0.8295(6) 0.1050(7) 0.120(4) Uani 1 1 d . . . . .
O31 O -0.0027(9) 0.3234(9) -0.2689(6) 0.099(4) Uani 1 1 d . . . . .
C6 C 0.3522(16) 0.7891(12) 0.5524(13) 0.116(8) Uani 1 1 d . . . . .
H6A H 0.4046 0.7774 0.5897 0.139 Uiso 1 1 calc R U . . .
H6B H 0.2991 0.7449 0.5411 0.139 Uiso 1 1 calc R U . . .
N1 N 0.4785(11) 0.6014(8) 0.4590(8) 0.085(4) Uani 1 1 d . . . . .
N4 N 0.6304(10) 0.4414(9) 0.3353(9) 0.087(4) Uani 1 1 d . . . . .
F13 F 0.2585(10) 0.7221(9) 0.0192(11) 0.167(7) Uani 1 1 d . . . . .
N33 N 0.1847(10) 0.5602(7) 0.1128(6) 0.061(3) Uani 1 1 d . . . . .
N3 N 0.6097(10) 0.4213(8) 0.3945(8) 0.077(4) Uani 1 1 d . . . . .
O62 O -0.0275(9) 0.3958(8) 0.1769(7) 0.092(4) Uani 1 1 d . . . . .
C48 C 0.2930(12) 0.3764(13) 0.3915(9) 0.087(6) Uani 1 1 d . . . . .
H48 H 0.2531 0.4137 0.4081 0.105 Uiso 1 1 calc R U . . .
N36 N 0.2855(10) 0.5742(9) 0.2876(7) 0.081(4) Uani 1 1 d . . . . .
N38 N 0.3972(9) 0.3350(9) 0.3121(6) 0.078(4) Uani 1 1 d . . . . .
N35 N 0.3358(10) 0.5449(9) 0.2360(7) 0.081(4) Uani 1 1 d . . . . .
O1 O 0.3831(10) 0.7927(8) 0.4873(7) 0.105(4) Uani 1 1 d . . . . .
N31 N 0.0578(11) 0.4497(7) -0.0873(6) 0.071(4) Uani 1 1 d . . . . .
F3 F 0.5843(13) 0.4338(8) 0.0553(9) 0.173(7) Uani 1 1 d . . . . .
N63 N 0.4283(11) 0.1440(10) -0.0580(8) 0.088(4) Uani 1 1 d . . . . .
C10 C 0.5062(14) 0.6699(14) 0.3714(11) 0.105(7) Uani 1 1 d . . . . .
H10 H 0.5310 0.6710 0.3297 0.126 Uiso 1 1 calc R U . . .
C79 C -0.0171(14) 0.3274(9) 0.0609(10) 0.081(5) Uani 1 1 d . . . . .
H79 H -0.0840 0.3139 0.0477 0.097 Uiso 1 1 calc R U . . .
N65 N 0.3155(14) 0.2793(8) -0.0612(8) 0.093(5) Uani 1 1 d . . . . .
C68 C 0.7630(17) 0.0688(13) 0.1617(11) 0.099(6) Uani 1 1 d . . . . .
F1 F 0.4707(10) 0.4362(9) 0.1136(9) 0.154(6) Uani 1 1 d . . . . .
O61 O 0.8299(11) 0.0370(8) 0.2034(9) 0.132(6) Uani 1 1 d D . . . .
C80 C 0.0296(13) 0.3738(9) 0.1313(8) 0.064(4) Uani 1 1 d . . . . .
C81 C 0.1271(13) 0.3879(10) 0.1484(9) 0.072(4) Uani 1 1 d . . . . .
H81 H 0.1594 0.4161 0.1969 0.087 Uiso 1 1 calc R U . . .
N8 N 0.3838(10) 0.1795(7) 0.1076(7) 0.066(3) Uani 1 1 d . . . . .
N68 N 0.1761(11) 0.3650(8) 0.1022(7) 0.080(4) Uani 1 1 d . . . . .
N5 N 0.6308(10) 0.3093(9) 0.2610(8) 0.081(4) Uani 1 1 d . . . . .
N7 N 0.5905(12) 0.1850(9) 0.2544(8) 0.085(4) Uani 1 1 d . . . . .
N34 N 0.2730(10) 0.5567(7) 0.1123(6) 0.067(3) Uani 1 1 d . . . . .
N61 N 0.6229(10) 0.0618(8) 0.0731(8) 0.080(4) Uani 1 1 d . . . . .
C71 C 0.6341(16) 0.1405(11) 0.0772(9) 0.086(6) Uani 1 1 d . . . . .
C9 C 0.4616(16) 0.7330(13) 0.3984(12) 0.108(7) Uani 1 1 d . . . . .
H9 H 0.4560 0.7782 0.3766 0.130 Uiso 1 1 calc R U . . .
C77 C 0.1363(14) 0.3213(9) 0.0345(9) 0.073(5) Uani 1 1 d . . . . .
N64 N 0.4641(13) 0.2240(8) -0.0401(8) 0.084(5) Uani 1 1 d . . . . .
C39 C 0.1445(11) 0.3865(10) -0.1915(8) 0.075(5) Uani 1 1 d . . . . .
H39 H 0.1748 0.3663 -0.2293 0.090 Uiso 1 1 calc R U . . .
N37 N 0.2848(10) 0.5212(10) 0.3283(7) 0.082(4) Uani 1 1 d . . . . .
C18 C 0.4251(13) 0.0740(10) 0.1648(9) 0.075(5) Uani 1 1 d . . . . .
H18 H 0.4679 0.0561 0.2014 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4430(13) 0.1517(9) 0.1571(8) 0.070(4) Uani 1 1 d . . . . .
C66 C 0.8271(17) -0.0509(9) 0.1899(12) 0.153(12) Uani 1 1 d D . . . .
H66A H 0.8153 -0.0749 0.1366 0.184 Uiso 1 1 calc R U . . .
H66B H 0.7759 -0.0747 0.2085 0.184 Uiso 1 1 calc R U . . .
N66 N 0.2405(14) 0.2391(10) -0.1112(8) 0.100(5) Uani 1 1 d . . . . .
C69 C 0.7787(17) 0.1530(14) 0.1661(11) 0.112(7) Uani 1 1 d . . . . .
H69 H 0.8348 0.1850 0.1971 0.135 Uiso 1 1 calc R U . . .
C50 C 0.3629(13) 0.2562(13) 0.3938(8) 0.084(5) Uani 1 1 d . . . . .
C43 C 0.2831(13) 0.5260(9) 0.0451(8) 0.069(4) Uani 1 1 d . . . . .
H43 H 0.3407 0.5207 0.0304 0.083 Uiso 1 1 calc R U . . .
C24 C 0.0507(12) -0.1123(11) -0.0732(8) 0.088(6) Uani 1 1 d . . . . .
H24A H 0.0845 -0.1583 -0.0892 0.105 Uiso 1 1 calc R U . . .
H24B H 0.0754 -0.0649 -0.0891 0.105 Uiso 1 1 calc R U . . .
C47 C 0.3386(12) 0.3883(11) 0.3350(8) 0.078(5) Uani 1 1 d . . . . .
C40 C 0.1968(12) 0.4310(10) -0.1265(8) 0.072(5) Uani 1 1 d . . . . .
H40 H 0.2636 0.4409 -0.1185 0.087 Uiso 1 1 calc R U . . .
N67 N 0.1677(13) 0.2494(9) -0.0828(8) 0.097(5) Uani 1 1 d . . . . .
C11 C 0.5154(15) 0.6068(12) 0.4027(11) 0.095(6) Uani 1 1 d . . . . .
C16 C 0.5253(11) 0.2101(8) 0.2032(8) 0.060(4) Uani 1 1 d . . . . .
C46 C 0.3302(11) 0.4565(10) 0.3027(8) 0.072(5) Uani 1 1 d . . . . .
C38 C 0.0484(13) 0.3698(10) -0.2038(8) 0.074(5) Uani 1 1 d . . . . .
N2 N 0.5641(10) 0.4821(9) 0.4193(10) 0.094(5) Uani 1 1 d . . . . .
C74 C 0.4069(17) 0.2776(11) -0.0772(9) 0.104(7) Uani 1 1 d . . . . .
H74A H 0.4414 0.3332 -0.0618 0.125 Uiso 1 1 calc R U . . .
H74B H 0.3985 0.2591 -0.1309 0.125 Uiso 1 1 calc R U . . .
C21 C 0.3058(12) 0.1291(9) 0.0669(8) 0.068(4) Uani 1 1 d . . . . .
H21 H 0.2621 0.1480 0.0317 0.081 Uiso 1 1 calc R U . . .
C42 C 0.1939(12) 0.5036(8) 0.0021(8) 0.059(4) Uani 1 1 d . . . . .
C67 C 0.6841(16) 0.0259(11) 0.1137(10) 0.090(6) Uani 1 1 d . . . . .
H67 H 0.6724 -0.0309 0.1090 0.108 Uiso 1 1 calc R U . . .
C14 C 0.6837(14) 0.3893(12) 0.2937(10) 0.100(7) Uani 1 1 d . . . . .
H14A H 0.6984 0.4142 0.2544 0.121 Uiso 1 1 calc R U . . .
H14B H 0.7444 0.3843 0.3267 0.121 Uiso 1 1 calc R U . . .
C44 C 0.3472(11) 0.5908(11) 0.1837(9) 0.079(5) Uani 1 1 d . . . . .
H44A H 0.4112 0.5888 0.1748 0.095 Uiso 1 1 calc R U . . .
H44B H 0.3404 0.6481 0.2031 0.095 Uiso 1 1 calc R U . . .
C51 C 0.4066(13) 0.2712(12) 0.3393(8) 0.085(6) Uani 1 1 d . . . . .
H51 H 0.4450 0.2333 0.3213 0.102 Uiso 1 1 calc R U . . .
C37 C 0.0075(11) 0.4044(8) -0.1495(7) 0.060(4) Uani 1 1 d . . . . .
H37 H -0.0594 0.3952 -0.1572 0.072 Uiso 1 1 calc R U . . .
N6 N 0.6549(12) 0.2455(10) 0.2909(8) 0.092(5) Uani 1 1 d . . . . .
C78 C 0.0358(15) 0.3022(9) 0.0116(10) 0.083(6) Uani 1 1 d . . . . .
H78 H 0.0061 0.2726 -0.0370 0.100 Uiso 1 1 calc R U . . .
C15 C 0.5501(12) 0.2888(9) 0.2082(9) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.5178 0.3227 0.1804 0.085 Uiso 1 1 calc R U . . .
C75 C 0.2917(14) 0.3154(9) 0.0003(9) 0.072(5) Uani 1 1 d . . . . .
H75 H 0.3328 0.3479 0.0440 0.086 Uiso 1 1 calc R U . . .
C19 C 0.3489(13) 0.0217(9) 0.1223(9) 0.073(5) Uani 1 1 d . . . . .
H19 H 0.3402 -0.0329 0.1266 0.088 Uiso 1 1 calc R U . . .
C76 C 0.1995(14) 0.2963(9) -0.0126(8) 0.071(5) Uani 1 1 d . . . . .
C85 C 0.0118(16) 0.2913(12) 0.3575(11) 0.102(6) Uani 1 1 d . . . . .
H85A H 0.0412 0.3271 0.4064 0.122 Uiso 1 1 calc R U . . .
H85B H 0.0640 0.2712 0.3365 0.122 Uiso 1 1 calc R U . . .
C49 C 0.3074(13) 0.3106(14) 0.4216(9) 0.089(6) Uani 1 1 d . . . . .
H49 H 0.2798 0.3027 0.4605 0.107 Uiso 1 1 calc R U . . .
C70 C 0.7130(16) 0.1865(12) 0.1258(10) 0.096(6) Uani 1 1 d . . . . .
H70 H 0.7210 0.2435 0.1309 0.116 Uiso 1 1 calc R U . . .
C23 C 0.0673(14) -0.0919(10) 0.0127(10) 0.088(5) Uani 1 1 d . . . . .
H23A H 0.0326 -0.0465 0.0286 0.106 Uiso 1 1 calc R U . . .
H23B H 0.0432 -0.1396 0.0287 0.106 Uiso 1 1 calc R U . . .
C8 C 0.4246(15) 0.7290(11) 0.4592(12) 0.097(6) Uani 1 1 d . . . . .
C45 C 0.3615(11) 0.4724(12) 0.2441(7) 0.078(5) Uani 1 1 d . . . . .
H45 H 0.3947 0.4389 0.2150 0.094 Uiso 1 1 calc R U . . .
C12 C 0.5609(12) 0.5380(11) 0.3772(10) 0.082(5) Uani 1 1 d . . . . .
C20 C 0.2868(13) 0.0491(8) 0.0747(8) 0.063(4) Uani 1 1 d . . . . .
C4 C 0.4068(16) 0.9374(11) 0.6132(11) 0.110(7) Uani 1 1 d . . . . .
H4A H 0.4613 0.9164 0.6408 0.132 Uiso 1 1 calc R U . . .
H4B H 0.4258 0.9558 0.5721 0.132 Uiso 1 1 calc R U . . .
C22 C 0.1727(14) -0.0687(11) 0.0475(12) 0.102(6) Uani 1 1 d . . . . .
H22A H 0.1847 -0.0611 0.1015 0.122 Uiso 1 1 calc R U . . .
H22B H 0.2079 -0.1124 0.0287 0.122 Uiso 1 1 calc R U . . .
C7 C 0.4336(13) 0.6607(11) 0.4879(10) 0.089(6) Uani 1 1 d . . . . .
H7 H 0.4077 0.6561 0.5284 0.107 Uiso 1 1 calc R U . . .
C5 C 0.3204(16) 0.8693(11) 0.5827(10) 0.107(7) Uani 1 1 d . . . . .
H5A H 0.2890 0.8636 0.6225 0.129 Uiso 1 1 calc R U . . .
H5B H 0.2740 0.8844 0.5433 0.129 Uiso 1 1 calc R U . . .
C72 C 0.5637(14) 0.1684(10) 0.0281(9) 0.073(5) Uani 1 1 d . . . . .
C36 C -0.104(2) 0.3066(17) -0.2809(11) 0.151(12) Uani 1 1 d . . . . .
H36A H -0.1314 0.3577 -0.2713 0.181 Uiso 1 1 calc R U . . .
H36B H -0.1195 0.2733 -0.2475 0.181 Uiso 1 1 calc R U . . .
C84 C -0.035(2) 0.3412(15) 0.3115(12) 0.142(10) Uani 1 1 d . . . . .
H84A H -0.0771 0.3734 0.3360 0.171 Uiso 0.5 1 calc R U P A 1
H84B H -0.0724 0.3074 0.2638 0.171 Uiso 0.5 1 calc R U P A 1
H84C H -0.0252 0.3151 0.2629 0.171 Uiso 0.5 1 calc R U P B 2
H84D H -0.1022 0.3243 0.3084 0.171 Uiso 0.5 1 calc R U P B 2
C2 C 0.463(2) 1.0774(13) 0.6928(13) 0.133(9) Uani 1 1 d . . . . .
H2A H 0.5189 1.0578 0.7196 0.159 Uiso 1 1 calc R U . . .
H2B H 0.4796 1.0964 0.6513 0.159 Uiso 1 1 calc R U . . .
C34 C -0.1016(16) 0.2856(11) -0.4221(11) 0.133(8) Uani 1 1 d D U . . .
H34A H -0.1239 0.2446 -0.4691 0.160 Uiso 1 1 calc R U . . .
H34B H -0.0315 0.2939 -0.4084 0.160 Uiso 1 1 calc R U . . .
C87 C 0.011(2) 0.176(2) 0.4218(17) 0.201(14) Uani 1 1 d . U . . .
H87A H 0.0667 0.1589 0.4047 0.302 Uiso 1 1 calc R U . . .
H87B H -0.0293 0.1283 0.4239 0.302 Uiso 1 1 calc R U . . .
H87C H 0.0324 0.2120 0.4709 0.302 Uiso 1 1 calc R U . . .
C3 C 0.3796(16) 1.0062(12) 0.6625(12) 0.117(8) Uani 1 1 d . . . . .
H3A H 0.3621 0.9877 0.7040 0.140 Uiso 1 1 calc R U . . .
H3B H 0.3236 1.0256 0.6350 0.140 Uiso 1 1 calc R U . . .
C41 C 0.1533(12) 0.4630(8) -0.0701(7) 0.055(4) Uani 1 1 d . . . . .
C54 C 0.311(4) 0.008(2) 0.385(2) 0.30(3) Uani 1 1 d D . . . .
H54A H 0.3228 0.0413 0.3504 0.365 Uiso 1 1 calc R U . . .
H54B H 0.3623 -0.0265 0.3881 0.365 Uiso 1 1 calc R U . . .
C1 C 0.436(3) 1.1468(18) 0.7435(14) 0.212(17) Uani 1 1 d . . . . .
H1A H 0.3715 1.1566 0.7220 0.319 Uiso 1 1 calc R U . . .
H1B H 0.4801 1.1956 0.7506 0.319 Uiso 1 1 calc R U . . .
H1C H 0.4375 1.1333 0.7910 0.319 Uiso 1 1 calc R U . . .
C53 C 0.343(2) 0.0742(15) 0.4649(16) 0.166(12) Uani 1 1 d . . . . .
H53A H 0.3082 0.0566 0.4989 0.199 Uiso 1 1 calc R U . . .
H53B H 0.4115 0.0741 0.4858 0.199 Uiso 1 1 calc R U . . .
C82 C 0.0165(16) 0.4408(14) 0.2507(10) 0.111(7) Uani 1 1 d . . . . .
H82A H 0.0699 0.4791 0.2486 0.133 Uiso 0.5 1 calc R U P C 1
H82B H -0.0301 0.4734 0.2690 0.133 Uiso 0.5 1 calc R U P C 1
H82C H 0.0213 0.4994 0.2518 0.133 Uiso 0.5 1 calc R U P D 2
H82D H 0.0816 0.4271 0.2648 0.133 Uiso 0.5 1 calc R U P D 2
C73 C 0.5408(18) 0.2403(11) 0.0136(11) 0.103(7) Uani 1 1 d . . . . .
H73 H 0.5741 0.2925 0.0379 0.123 Uiso 1 1 calc R U . . .
C35 C -0.1425(16) 0.2608(11) -0.3606(10) 0.125(8) Uani 1 1 d D U . . .
H35A H -0.2113 0.2641 -0.3731 0.150 Uiso 1 1 calc R U . . .
H35B H -0.1352 0.2031 -0.3629 0.150 Uiso 1 1 calc R U . . .
N62 N 0.4926(12) 0.1114(8) -0.0166(7) 0.081(4) Uani 1 1 d . . . . .
F4 F 0.5548(12) 0.5482(8) 0.1070(12) 0.194(8) Uani 1 1 d . . . . .
F2 F 0.6147(13) 0.4650(15) 0.1659(12) 0.239(11) Uani 1 1 d . . . . .
C13 C 0.6059(13) 0.5125(11) 0.3234(10) 0.088(5) Uani 1 1 d . . . . .
H13 H 0.6173 0.5388 0.2864 0.105 Uiso 1 1 calc R U . . .
B1 B 0.5513(17) 0.4745(13) 0.1057(11) 0.076(6) Uani 1 1 d . . . . .
C52 C 0.3271(17) 0.1562(13) 0.4611(11) 0.109(7) Uani 1 1 d . . . . .
H52A H 0.2592 0.1569 0.4394 0.131 Uiso 1 1 calc R U . . .
H52B H 0.3435 0.1913 0.5114 0.131 Uiso 1 1 calc R U . . .
C83A C 0.049(2) 0.3984(15) 0.3003(13) 0.047(6) Uani 0.5 1 d . . P E 1
H83A H 0.0814 0.4361 0.3477 0.057 Uiso 0.5 1 calc R U P E 1
H83B H 0.0965 0.3652 0.2834 0.057 Uiso 0.5 1 calc R U P E 1
C57 C 0.149(3) -0.1088(19) 0.2334(17) 0.24(2) Uani 1 1 d D . . . .
H57A H 0.1397 -0.1512 0.1883 0.362 Uiso 1 1 calc R U . . .
H57B H 0.1014 -0.1201 0.2598 0.362 Uiso 1 1 calc R U . . .
H57C H 0.1438 -0.0562 0.2208 0.362 Uiso 1 1 calc R U . . .
C86 C -0.044(2) 0.2209(16) 0.3690(14) 0.158(12) Uani 1 1 d . . . . .
H86A H -0.0981 0.2396 0.3879 0.190 Uiso 1 1 calc R U . . .
H86B H -0.0697 0.1824 0.3209 0.190 Uiso 1 1 calc R U . . .
C56 C 0.251(3) -0.107(2) 0.284(2) 0.27(2) Uani 1 1 d D U . . .
H56A H 0.2588 -0.1589 0.2988 0.323 Uiso 1 1 calc R U . . .
H56B H 0.3017 -0.0943 0.2593 0.323 Uiso 1 1 calc R U . . .
B11 B 0.310(3) 0.747(2) 0.093(2) 0.131(11) Uani 1 1 d . . . . .
C25 C -0.0583(15) -0.1350(11) -0.1085(9) 0.096(6) Uani 1 1 d . . . . .
H25A H -0.0836 -0.1788 -0.0884 0.116 Uiso 1 1 calc R U . . .
H25B H -0.0909 -0.0873 -0.0952 0.116 Uiso 1 1 calc R U . . .
C26 C -0.0785(15) -0.1617(14) -0.1890(10) 0.117(8) Uani 1 1 d . . . . .
H26A H -0.0467 -0.2100 -0.2018 0.140 Uiso 1 1 calc R U . . .
H26B H -0.0512 -0.1183 -0.2086 0.140 Uiso 1 1 calc R U . . .
C27 C -0.1841(14) -0.1826(14) -0.2266(10) 0.118(8) Uani 1 1 d . . . . .
H27A H -0.2085 -0.2337 -0.2171 0.177 Uiso 1 1 calc R U . . .
H27B H -0.1930 -0.1884 -0.2797 0.177 Uiso 1 1 calc R U . . .
H27C H -0.2182 -0.1393 -0.2072 0.177 Uiso 1 1 calc R U . . .
C64 C 0.913(3) -0.0521(19) 0.3116(12) 0.28(3) Uani 1 1 d D . . . .
C65 C 0.9253(16) -0.068(2) 0.2312(17) 0.224(17) Uani 1 1 d D U . . .
H65A H 0.9778 -0.0303 0.2266 0.269 Uiso 1 1 calc R U . . .
H65B H 0.9363 -0.1245 0.2135 0.269 Uiso 1 1 calc R U . . .
C55 C 0.249(5) -0.037(5) 0.350(3) 0.58(7) Uani 1 1 d D U . . .
H55A H 0.2009 -0.0038 0.3300 0.691 Uiso 1 1 calc R U . . .
H55B H 0.2223 -0.0624 0.3841 0.691 Uiso 1 1 calc R U . . .
C32 C -0.106(2) 0.3867(13) -0.4929(11) 0.206(17) Uani 1 1 d D . . . .
H32A H -0.0362 0.3963 -0.4814 0.247 Uiso 1 1 calc R U . . .
H32B H -0.1297 0.3429 -0.5379 0.247 Uiso 1 1 calc R U . . .
C33 C -0.1423(16) 0.3666(10) -0.4270(10) 0.137(9) Uani 1 1 d D . . . .
H33A H -0.1164 0.4091 -0.3814 0.164 Uiso 1 1 calc R U . . .
H33B H -0.2123 0.3592 -0.4376 0.164 Uiso 1 1 calc R U . . .
C31 C -0.1502(19) 0.4654(14) -0.5009(13) 0.177(12) Uani 1 1 d D U . . .
H31A H -0.1605 0.4702 -0.5520 0.265 Uiso 1 1 calc R U . . .
H31B H -0.1071 0.5124 -0.4688 0.265 Uiso 1 1 calc R U . . .
H31C H -0.2108 0.4634 -0.4869 0.265 Uiso 1 1 calc R U . . .
C83B C -0.036(5) 0.424(4) 0.306(3) 0.22(4) Uani 0.5 1 d . . P E 2
H83C H -0.0060 0.4608 0.3545 0.264 Uiso 0.5 1 calc R U P E 2
H83D H -0.1021 0.4350 0.2911 0.264 Uiso 0.5 1 calc R U P E 2
B31 B 0.1967(12) 0.3731(9) -0.3856(9) 0.24(4) Uiso 0.6 1 d D . P F 2
F32 F 0.1922(13) 0.4412(9) -0.3382(9) 0.110(6) Uiso 0.6 1 d D . P F 2
F33 F 0.237(2) 0.3910(16) -0.4375(11) 0.245(16) Uiso 0.6 1 d D . P F 2
F31 F 0.2482(19) 0.3257(12) -0.3503(14) 0.224(14) Uiso 0.6 1 d D . P F 2
F34 F 0.1096(14) 0.3345(14) -0.4166(15) 0.264(18) Uiso 0.6 1 d D . P F 2
C63A C 0.871(12) -0.139(4) 0.312(4) 0.60(12) Uiso 0.6 1 d D . P G 1
C63B C 0.922(9) -0.118(2) 0.358(3) 0.23(5) Uiso 0.4 1 d D . P G 2
C62B C 0.969(4) -0.064(4) 0.4359(17) 0.16(3) Uiso 0.4 1 d D . P G 2
C62A C 0.865(9) -0.127(4) 0.394(3) 0.50(10) Uiso 0.6 1 d D . P G 1
C61B C 1.0000 0.0000 0.5000 0.089(11) Uiso 0.8 2 d S . P G 2
C61A C 0.881(5) -0.065(4) 0.469(4) 0.25(3) Uiso 0.6 1 d D . P G 1
O91 O 0.7698(4) 0.3787(6) 0.1536(14) 0.227(11) Uiso 1 1 d D . . . .
H91A H 0.8374 0.3845 0.1610 0.272 Uiso 1 1 d D U . . .
H91B H 0.7171 0.4083 0.1573 0.272 Uiso 1 1 d D U . . .
O92 O 0.669(3) 0.682(3) 0.276(3) 0.41(2) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
F F 0.0727 0.0534 '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
N32 Pt1 N32 180.0 2_565 .
N32 Pt1 N31 101.1(5) 2_565 .
N32 Pt1 N31 78.9(5) . .
N32 Pt1 N31 78.9(5) 2_565 2_565
N32 Pt1 N31 101.1(5) . 2_565
N31 Pt1 N31 180.0 . 2_565
N62 Pt2 N62 180.0(8) 2_655 .
N62 Pt2 N61 100.7(6) 2_655 .
N62 Pt2 N61 79.3(6) . .
N62 Pt2 N61 79.3(6) 2_655 2_655
N62 Pt2 N61 100.7(6) . 2_655
N61 Pt2 N61 180.0 . 2_655
N2 Pt3 N2 180.0(12) . 2_666
N2 Pt3 N1 101.7(6) . 2_666
N2 Pt3 N1 78.3(6) 2_666 2_666
N2 Pt3 N1 78.3(6) . .
N2 Pt3 N1 101.7(6) 2_666 .
N1 Pt3 N1 180.0(9) 2_666 .
C20 O2 C22 115.7(13) . .
N33 N32 C42 115.2(11) . .
N33 N32 Pt1 131.7(8) . .
C42 N32 Pt1 113.1(9) . .
C50 O32 C52 119.3(16) . .
C38 O31 C36 119.2(13) . .
O1 C6 C5 109.9(19) . .
C11 N1 C7 120.6(17) . .
C11 N1 Pt3 115.8(13) . .
C7 N1 Pt3 123.5(15) . .
N3 N4 C13 115.5(15) . .
N3 N4 C14 118.6(17) . .
C13 N4 C14 125.6(19) . .
N32 N33 N34 104.1(10) . .
N2 N3 N4 102.3(15) . .
C80 O62 C82 117.7(14) . .
C49 C48 C47 119.5(17) . .
N37 N36 N35 106.3(13) . .
C51 N38 C47 119.3(16) . .
C45 N35 N36 110.0(15) . .
C45 N35 C44 131.6(13) . .
N36 N35 C44 118.3(14) . .
C8 O1 C6 116.5(17) . .
C37 N31 C41 123.3(12) . .
C37 N31 Pt1 123.5(12) . .
C41 N31 Pt1 113.0(9) . .
N62 N63 N64 103.4(15) . .
C9 C10 C11 121(2) . .
C78 C79 C80 118.7(18) . .
N66 N65 C75 111.0(18) . .
N66 N65 C74 119.2(14) . .
C75 N65 C74 129.8(18) . .
O61 C68 C67 125(2) . .
O61 C68 C69 117(2) . .
C67 C68 C69 118(2) . .
C68 O61 C66 119.3(15) . .
O62 C80 C81 126.9(14) . .
O62 C80 C79 115.1(16) . .
C81 C80 C79 117.9(16) . .
N68 C81 C80 123.1(16) . .
C17 N8 C21 117.5(14) . .
C81 N68 C77 121.9(17) . .
C15 N5 N6 111.5(14) . .
C15 N5 C14 128.2(17) . .
N6 N5 C14 119.8(16) . .
N6 N7 C16 109.7(14) . .
N33 N34 C43 111.7(13) . .
N33 N34 C44 118.0(11) . .
C43 N34 C44 130.2(15) . .
C71 N61 C67 122.8(16) . .
C71 N61 Pt2 114.2(14) . .
C67 N61 Pt2 123.0(13) . .
N61 C71 C70 117.9(18) . .
N61 C71 C72 115.4(18) . .
C70 C71 C72 126.6(18) . .
C10 C9 C8 118(2) . .
N68 C77 C78 119.4(16) . .
N68 C77 C76 117.0(17) . .
C78 C77 C76 123.6(16) . .
C73 N64 N63 112.0(15) . .
C73 N64 C74 131.1(17) . .
N63 N64 C74 116.5(18) . .
C40 C39 C38 120.9(13) . .
N36 N37 C46 110.0(13) . .
C17 C18 C19 122.7(16) . .
N8 C17 C18 120.4(16) . .
N8 C17 C16 115.9(14) . .
C18 C17 C16 123.7(16) . .
O61 C66 C65 107(2) . .
N67 N66 N65 107.0(14) . .
C70 C69 C68 119(2) . .
O32 C50 C51 114.7(17) . .
O32 C50 C49 125.4(17) . .
C51 C50 C49 120(2) . .
N34 C43 C42 105.6(14) . .
C23 C24 C25 108.8(14) . .
N38 C47 C48 120.0(18) . .
N38 C47 C46 116.8(16) . .
C48 C47 C46 123.1(16) . .
C39 C40 C41 120.5(15) . .
N66 N67 C76 108.2(16) . .
N1 C11 C10 121.3(18) . .
N1 C11 C12 114(2) . .
C10 C11 C12 124(2) . .
C15 C16 N7 108.5(15) . .
C15 C16 C17 132.3(16) . .
N7 C16 C17 119.1(14) . .
C45 C46 N37 107.3(16) . .
C45 C46 C47 129.8(15) . .
N37 C46 C47 122.9(15) . .
O31 C38 C37 122.5(16) . .
O31 C38 C39 120.0(13) . .
C37 C38 C39 117.4(14) . .
N3 N2 C12 111.0(17) . .
N3 N2 Pt3 131.3(15) . .
C12 N2 Pt3 117.7(11) . .
N65 C74 N64 112.7(16) . .
N8 C21 C20 122.4(15) . .
N32 C42 C43 103.2(12) . .
N32 C42 C41 120.7(15) . .
C43 C42 C41 136.0(14) . .
N61 C67 C68 121.1(18) . .
N5 C14 N4 111.2(15) . .
N35 C44 N34 109.8(14) . .
N38 C51 C50 123.0(17) . .
N31 C37 C38 121.7(15) . .
N7 N6 N5 105.4(14) . .
C79 C78 C77 118.8(16) . .
C16 C15 N5 104.9(16) . .
C76 C75 N65 105.6(17) . .
C20 C19 C18 117.9(15) . .
C75 C76 N67 108.2(17) . .
C75 C76 C77 128.9(15) . .
N67 C76 C77 122.8(17) . .
C84 C85 C86 119(2) . .
C48 C49 C50 118.3(17) . .
C69 C70 C71 122(2) . .
C22 C23 C24 109.2(16) . .
O1 C8 C7 124(2) . .
O1 C8 C9 118(2) . .
C7 C8 C9 118.2(17) . .
N35 C45 C46 106.4(13) . .
N2 C12 C13 108.0(16) . .
N2 C12 C11 113.7(18) . .
C13 C12 C11 138(2) . .
C19 C20 O2 126.1(15) . .
C19 C20 C21 119.0(16) . .
O2 C20 C21 114.9(15) . .
C3 C4 C5 108.8(19) . .
O2 C22 C23 108.8(16) . .
N1 C7 C8 120.6(19) . .
C6 C5 C4 110.6(18) . .
C73 C72 N62 105.3(17) . .
C73 C72 C71 138(2) . .
N62 C72 C71 116.5(15) . .
O31 C36 C35 107.4(18) . .
C83B C84 C85 142(4) . .
C85 C84 C83A 104(2) . .
C1 C2 C3 111(2) . .
C35 C34 C33 101.8(4) . .
C4 C3 C2 111.0(19) . .
N31 C41 C42 114.3(13) . .
N31 C41 C40 115.9(13) . .
C42 C41 C40 129.7(16) . .
C55 C54 C53 141(5) . .
C52 C53 C54 114(3) . .
C83A C82 O62 117(2) . .
O62 C82 C83B 113(3) . .
N64 C73 C72 107.2(18) . .
C36 C35 C34 120(2) . .
N63 N62 C72 111.8(14) . .
N63 N62 Pt2 133.4(13) . .
C72 N62 Pt2 114.5(12) . .
N4 C13 C12 103.1(18) . .
F4 B1 F3 114(2) . .
F4 B1 F1 117.7(17) . .
F3 B1 F1 113(2) . .
F4 B1 F2 108(2) . .
F3 B1 F2 99.7(18) . .
F1 B1 F2 100.9(17) . .
O32 C52 C53 111(2) . .
C82 C83A C84 110(2) . .
C87 C86 C85 115(3) . .
C55 C56 C57 100(2) . .
F12 B11 F11 112(3) . .
F12 B11 F14 109(2) . .
F11 B11 F14 108(3) . .
F12 B11 F13 113(3) . .
F11 B11 F13 107(2) . .
F14 B11 F13 107(3) . .
C26 C25 C24 111.7(16) . .
C25 C26 C27 114.0(18) . .
C63B C64 C65 123(4) . .
C63A C64 C65 99(3) . .
C66 C65 C64 100.4(9) . .
C54 C55 C56 126(6) . .
C31 C32 C33 101.3(4) . .
C34 C33 C32 100.6(4) . .
C84 C83B C82 110(3) . .
F31 B31 F32 109.6(3) . .
F31 B31 F33 109.5(3) . .
F32 B31 F33 109.5(3) . .
F31 B31 F34 109.5(3) . .
F32 B31 F34 109.4(3) . .
F33 B31 F34 109.4(3) . .
C62A C63A C64 100.6(4) . .
C64 C63B C62B 100.6(4) . .
C61B C62B C63B 166(5) . .
C63A C62A C61A 145(4) . .
C62B C61B C62B 179.998(15) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N32 2.026(9) 2_565
Pt1 N32 2.026(9) .
Pt1 N31 2.096(12) .
Pt1 N31 2.096(11) 2_565
Pt2 N62 1.993(14) 2_655
Pt2 N62 1.993(14) .
Pt2 N61 2.068(14) .
Pt2 N61 2.068(14) 2_655
Pt3 N2 1.963(18) .
Pt3 N2 1.963(18) 2_666
Pt3 N1 2.058(15) 2_666
Pt3 N1 2.058(15) .
O2 C20 1.370(19) .
O2 C22 1.46(2) .
N32 N33 1.260(14) .
N32 C42 1.321(16) .
O32 C50 1.38(2) .
O32 C52 1.44(2) .
F11 B11 1.37(3) .
F12 B11 1.32(4) .
F14 B11 1.41(3) .
O31 C38 1.353(18) .
O31 C36 1.44(3) .
C6 O1 1.43(3) .
C6 C5 1.52(2) .
N1 C11 1.32(3) .
N1 C7 1.34(2) .
N4 N3 1.34(2) .
N4 C13 1.34(2) .
N4 C14 1.46(2) .
F13 B11 1.41(4) .
N33 N34 1.298(16) .
N3 N2 1.336(18) .
O62 C80 1.354(19) .
O62 C82 1.44(2) .
C48 C49 1.37(3) .
C48 C47 1.43(2) .
N36 N37 1.31(2) .
N36 N35 1.393(17) .
N38 C51 1.30(2) .
N38 C47 1.37(2) .
N35 C45 1.35(2) .
N35 C44 1.42(2) .
O1 C8 1.36(2) .
N31 C37 1.305(17) .
N31 C41 1.350(19) .
F3 B1 1.28(2) .
N63 N62 1.326(19) .
N63 N64 1.36(2) .
C10 C9 1.37(3) .
C10 C11 1.34(3) .
C79 C78 1.37(2) .
C79 C80 1.41(2) .
N65 N66 1.32(2) .
N65 C75 1.344(19) .
N65 C74 1.43(2) .
C68 O61 1.35(2) .
C68 C67 1.35(3) .
C68 C69 1.41(3) .
F1 B1 1.35(2) .
O61 C66 1.460(10) .
C80 C81 1.38(2) .
C81 N68 1.28(2) .
N8 C17 1.329(19) .
N8 C21 1.349(19) .
N68 C77 1.332(19) .
N5 C15 1.34(2) .
N5 N6 1.36(2) .
N5 C14 1.45(2) .
N7 N6 1.30(2) .
N7 C16 1.37(2) .
N34 C43 1.331(17) .
N34 C44 1.519(18) .
N61 C71 1.32(2) .
N61 C67 1.33(2) .
C71 C70 1.38(3) .
C71 C72 1.42(2) .
C9 C8 1.40(3) .
C77 C78 1.43(2) .
C77 C76 1.46(2) .
N64 C73 1.31(2) .
N64 C74 1.47(2) .
C39 C40 1.34(2) .
C39 C38 1.37(2) .
N37 C46 1.39(2) .
C18 C17 1.37(2) .
C18 C19 1.36(2) .
C17 C16 1.48(2) .
C66 C65 1.561(5) .
N66 N67 1.30(2) .
C69 C70 1.34(3) .
C50 C51 1.39(2) .
C50 C49 1.38(3) .
C43 C42 1.36(2) .
C24 C23 1.57(2) .
C24 C25 1.57(2) .
C47 C46 1.43(2) .
C40 C41 1.407(18) .
N67 C76 1.375(19) .
C11 C12 1.44(2) .
C16 C15 1.34(2) .
C46 C45 1.37(2) .
C38 C37 1.365(18) .
N2 C12 1.37(2) .
C21 C20 1.41(2) .
C42 C41 1.389(19) .
C75 C76 1.32(2) .
C19 C20 1.32(2) .
C85 C84 1.45(3) .
C85 C86 1.48(3) .
C23 C22 1.52(2) .
C8 C7 1.39(3) .
C12 C13 1.36(2) .
C4 C3 1.48(2) .
C4 C5 1.56(3) .
C72 C73 1.36(2) .
C72 N62 1.36(2) .
C36 C35 1.52(3) .
C84 C83B 1.44(6) .
C84 C83A 1.59(4) .
C2 C1 1.51(3) .
C2 C3 1.56(3) .
C34 C35 1.551(5) .
C34 C33 1.557(5) .
C87 C86 1.52(3) .
C54 C55 1.12(7) .
C54 C53 1.66(4) .
C53 C52 1.45(3) .
C82 C83A 1.34(3) .
C82 C83B 1.50(7) .
F4 B1 1.25(2) .
F2 B1 1.36(2) .
C57 C56 1.58(5) .
C56 C55 1.56(2) .
C25 C26 1.47(2) .
C26 C27 1.53(2) .
C64 C63B 1.560(5) .
C64 C63A 1.560(5) .
C64 C65 1.563(19) .
C32 C31 1.554(5) .
C32 C33 1.561(5) .
B31 F31 1.332(4) .
B31 F32 1.333(4) .
B31 F33 1.333(4) .
B31 F34 1.334(4) .
C63A C62A 1.560(5) .
C63B C62B 1.560(5) .
C62B C61B 1.42(6) .
C62A C61A 1.560(5) .
C61B C62B 1.42(6) 2_756
