#------------------------------------------------------------------------------
#$Date: 2019-11-26 02:50:57 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/24/4132467.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_4132467
loop_
_publ_author_name
'Liu, Wenqi'
'Oliver, Allen G.'
'Smith, Bradley D.'
_publ_section_title
;
 Macrocyclic Receptor for Precious Gold, Platinum, or Palladium
 Coordination Complexes.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6810
_journal_page_last               6813
_journal_paper_doi               10.1021/jacs.8b04155
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C48 H60 N4 O4, 2(C16 H36 N), Cl4 Pt, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C82 H138 Cl8 N6 O5 Pt'
_chemical_formula_weight         1766.67
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                100.4900(10)
_cell_angle_beta                 94.4560(10)
_cell_angle_gamma                97.4100(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1681(5)
_cell_length_b                   20.1957(9)
_cell_length_c                   20.2872(9)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.23
_cell_volume                     4437.6(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            172027
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.026
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.8325
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            'pale tan'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         22053
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+6.0567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19228
_reflns_number_total             22053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04155_si_007.cif
_cod_data_source_block           nd1805
_cod_database_code               4132467
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.773
_diffrn_source_monochromator     'Bruker TRIUMPH curved-graphite'
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 0.500000 0.500000 0.500000 0.01353(3) Uani 1 2 d S . P . .
Cl1 Cl 0.54222(5) 0.61709(2) 0.53305(2) 0.02226(10) Uani 1 1 d . . . . .
Cl2 Cl 0.46919(5) 0.48841(3) 0.60845(2) 0.02657(11) Uani 1 1 d . . . . .
Pt2 Pt 0.500000 1.000000 1.000000 0.01315(3) Uani 1 2 d S . P . .
Cl3 Cl 0.51538(5) 1.06933(2) 0.92153(2) 0.02081(9) Uani 1 1 d . . . . .
Cl4 Cl 0.43190(4) 0.90616(2) 0.91493(2) 0.01930(9) Uani 1 1 d . . . . .
O1 O 0.28222(16) 0.73339(10) 0.36056(12) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.91327(14) 0.71445(8) 0.39171(9) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.33543(15) 0.64852(9) 0.40888(9) 0.0217(4) Uani 1 1 d . . . . .
H1N H 0.393779 0.629112 0.425674 0.026 Uiso 1 1 calc R U . . .
N2 N 0.79578(16) 0.63532(9) 0.43249(10) 0.0245(4) Uani 1 1 d . . . . .
H2N H 0.722878 0.620264 0.441994 0.029 Uiso 1 1 calc R U . . .
C1 C 0.20861(18) 0.61824(11) 0.40641(12) 0.0234(4) Uani 1 1 d . . . . .
H1A H 0.176372 0.599627 0.358870 0.028 Uiso 1 1 calc R U . . .
H1B H 0.160605 0.654147 0.424315 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3623(2) 0.70575(12) 0.38553(12) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.49328(19) 0.73649(11) 0.39231(11) 0.0237(4) Uani 1 1 d . . . . .
C4 C 0.58734(19) 0.69797(11) 0.39568(10) 0.0208(4) Uani 1 1 d . . . . .
H4A H 0.570440 0.650146 0.392782 0.025 Uiso 1 1 calc R U . . .
C5 C 0.70712(19) 0.73067(11) 0.40340(11) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.73062(19) 0.80088(11) 0.40778(12) 0.0247(4) Uani 1 1 d . . . . .
H6A H 0.812476 0.822443 0.412738 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6369(2) 0.84060(11) 0.40508(13) 0.0275(5) Uani 1 1 d . . . . .
C8 C 0.5183(2) 0.80677(11) 0.39647(13) 0.0284(5) Uani 1 1 d . . . . .
H8A H 0.452840 0.832123 0.393356 0.034 Uiso 1 1 calc R U . . .
C9 C 0.81390(18) 0.69276(11) 0.40811(11) 0.0204(4) Uani 1 1 d . . . . .
C10 C 0.89654(19) 0.59741(11) 0.44344(12) 0.0233(4) Uani 1 1 d . . . . .
H10A H 0.966625 0.629005 0.469269 0.028 Uiso 1 1 calc R U . . .
H10B H 0.921839 0.577356 0.399367 0.028 Uiso 1 1 calc R U . . .
C11 C 0.86068(17) 0.54139(10) 0.48146(10) 0.0178(4) Uani 1 1 d . . . . .
C12 C 0.83434(17) 0.47336(10) 0.44720(10) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.80920(17) 0.42147(10) 0.48346(11) 0.0186(4) Uani 1 1 d . . . . .
C14 C 0.80719(17) 0.43806(10) 0.55348(10) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.82237(17) 0.50619(10) 0.58657(10) 0.0185(4) Uani 1 1 d . . . . .
C16 C 0.85247(17) 0.55799(10) 0.55077(11) 0.0187(4) Uani 1 1 d . . . . .
C17 C 0.6671(2) 0.91809(12) 0.41331(16) 0.0388(6) Uani 1 1 d . . . . .
C18 C 0.7366(3) 0.94701(15) 0.4829(2) 0.0656(11) Uani 1 1 d . . . . .
H18A H 0.810194 0.925824 0.487373 0.098 Uiso 1 1 calc R U . . .
H18B H 0.684987 0.937336 0.517978 0.098 Uiso 1 1 calc R U . . .
H18C H 0.758946 0.996345 0.487982 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5526(3) 0.95212(13) 0.40826(19) 0.0469(7) Uani 1 1 d . . . . .
H19A H 0.503201 0.943293 0.444435 0.070 Uiso 1 1 calc R U . . .
H19B H 0.505585 0.933509 0.364498 0.070 Uiso 1 1 calc R U . . .
H19C H 0.575892 1.001316 0.412598 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7452(3) 0.93505(16) 0.3580(2) 0.0602(10) Uani 1 1 d . . . . .
H20A H 0.820912 0.915668 0.362070 0.090 Uiso 1 1 calc R U . . .
H20B H 0.764028 0.984572 0.362948 0.090 Uiso 1 1 calc R U . . .
H20C H 0.700726 0.915749 0.313699 0.090 Uiso 1 1 calc R U . . .
C21 C 0.8325(2) 0.45586(13) 0.37159(11) 0.0300(5) Uani 1 1 d . . . . .
H21A H 0.781097 0.412034 0.354382 0.045 Uiso 1 1 calc R U . . .
H21B H 0.915311 0.452822 0.359684 0.045 Uiso 1 1 calc R U . . .
H21C H 0.800057 0.491339 0.351561 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7803(2) 0.34817(11) 0.44648(13) 0.0293(5) Uani 1 1 d . . . . .
H22A H 0.846034 0.336960 0.419040 0.044 Uiso 1 1 calc R U . . .
H22B H 0.704029 0.342018 0.417248 0.044 Uiso 1 1 calc R U . . .
H22C H 0.772190 0.318107 0.479232 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8011(2) 0.52576(13) 0.65969(11) 0.0298(5) Uani 1 1 d . . . . .
H23A H 0.745359 0.559632 0.664363 0.045 Uiso 1 1 calc R U . . .
H23B H 0.878567 0.545047 0.686628 0.045 Uiso 1 1 calc R U . . .
H23C H 0.765675 0.485297 0.675569 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8721(2) 0.63119(11) 0.58794(12) 0.0280(5) Uani 1 1 d . . . . .
H24A H 0.910091 0.660488 0.559513 0.042 Uiso 1 1 calc R U . . .
H24B H 0.925057 0.635523 0.629787 0.042 Uiso 1 1 calc R U . . .
H24C H 0.793716 0.645002 0.598592 0.042 Uiso 1 1 calc R U . . .
O3 O 0.04854(17) 0.76025(9) 1.00760(11) 0.0443(5) Uani 1 1 d . . . . .
O4 O 0.65952(17) 0.69641(8) 0.97941(9) 0.0342(4) Uani 1 1 d . . . . .
N3 N 0.17414(16) 0.83789(9) 0.97056(10) 0.0264(4) Uani 1 1 d . . . . .
H3N H 0.246967 0.850662 0.959456 0.032 Uiso 1 1 calc R U . . .
N4 N 0.63236(18) 0.80620(9) 1.00851(11) 0.0299(4) Uani 1 1 d . . . . .
H4N H 0.582275 0.835817 1.019004 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0793(2) 0.88102(12) 0.96620(16) 0.0359(6) Uani 1 1 d . . . . .
H25A H 0.026558 0.876843 1.002717 0.043 Uiso 1 1 calc R U . . .
H25B H 0.028366 0.865033 0.922611 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1498(2) 0.77919(11) 0.99143(11) 0.0273(5) Uani 1 1 d . . . . .
C27 C 0.2492(2) 0.73595(10) 0.99384(11) 0.0249(4) Uani 1 1 d . . . . .
C28 C 0.3714(2) 0.76084(10) 0.99307(10) 0.0228(4) Uani 1 1 d . . . . .
H28A H 0.395438 0.807207 0.990933 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4577(2) 0.71726(10) 0.99546(10) 0.0246(4) Uani 1 1 d . . . . .
C30 C 0.4212(3) 0.64875(11) 0.99769(11) 0.0312(5) Uani 1 1 d . . . . .
H30A H 0.480687 0.619225 0.998703 0.037 Uiso 1 1 calc R U . . .
C31 C 0.2995(3) 0.62293(11) 0.99844(11) 0.0357(6) Uani 1 1 d . . . . .
C32 C 0.2152(3) 0.66749(11) 0.99716(11) 0.0319(5) Uani 1 1 d . . . . .
H32A H 0.131971 0.651139 0.998584 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5908(2) 0.73951(11) 0.99428(11) 0.0259(5) Uani 1 1 d . . . . .
C34 C 0.7617(2) 0.82989(12) 1.00659(16) 0.0380(6) Uani 1 1 d . . . . .
H34A H 0.787145 0.808478 0.963039 0.046 Uiso 1 1 calc R U . . .
H34B H 0.809531 0.815103 1.042989 0.046 Uiso 1 1 calc R U . . .
C35 C 0.78945(19) 0.90655(11) 1.01493(12) 0.0253(4) Uani 1 1 d . . . . .
C36 C 0.8156(2) 0.94769(12) 1.07916(12) 0.0274(5) Uani 1 1 d . . . . .
C37 C 0.85452(19) 1.01746(12) 1.08570(12) 0.0260(5) Uani 1 1 d . . . . .
C38 C 0.86807(18) 1.04509(11) 1.02801(12) 0.0238(4) Uani 1 1 d . . . . .
C39 C 0.83368(18) 1.00502(11) 0.96358(11) 0.0227(4) Uani 1 1 d . . . . .
C40 C 0.79296(18) 0.93572(11) 0.95734(11) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.2589(3) 0.54744(11) 0.99936(13) 0.0399(7) Uani 1 1 d . . . . .
C42 C 0.1016(4) 0.5315(2) 0.9967(2) 0.0250(9) Uani 0.5 1 d . . P A 1
H42A H 0.064595 0.542465 0.955390 0.037 Uiso 0.5 1 calc R U P A 1
H42B H 0.075186 0.559763 1.035990 0.037 Uiso 0.5 1 calc R U P A 1
H42C H 0.076251 0.483352 0.997381 0.037 Uiso 0.5 1 calc R U P A 1
C43 C 0.2981(4) 0.5319(2) 1.0639(2) 0.0239(9) Uani 0.5 1 d . . P A 1
H43A H 0.260615 0.559020 1.099603 0.036 Uiso 0.5 1 calc R U P A 1
H43B H 0.386661 0.542810 1.072650 0.036 Uiso 0.5 1 calc R U P A 1
H43C H 0.273517 0.483392 1.063227 0.036 Uiso 0.5 1 calc R U P A 1
C44 C 0.2809(4) 0.5048(2) 0.9376(2) 0.0250(9) Uani 0.5 1 d . . P A 1
H44A H 0.368076 0.510687 0.932830 0.038 Uiso 0.5 1 calc R U P A 1
H44B H 0.236986 0.517735 0.899281 0.038 Uiso 0.5 1 calc R U P A 1
H44C H 0.252570 0.457089 0.938730 0.038 Uiso 0.5 1 calc R U P A 1
C42A C 0.3868(4) 0.5067(2) 1.0023(3) 0.0358(12) Uani 0.5 1 d . . P A 2
H42D H 0.442096 0.529002 1.042337 0.054 Uiso 0.5 1 calc R U P A 2
H42E H 0.428006 0.509423 0.961773 0.054 Uiso 0.5 1 calc R U P A 2
H42F H 0.362230 0.458896 1.004526 0.054 Uiso 0.5 1 calc R U P A 2
C43A C 0.1942(4) 0.5139(2) 0.9345(2) 0.0279(9) Uani 0.5 1 d . . P A 2
H43D H 0.120004 0.533777 0.927070 0.042 Uiso 0.5 1 calc R U P A 2
H43E H 0.172921 0.465165 0.934192 0.042 Uiso 0.5 1 calc R U P A 2
H43F H 0.246084 0.519979 0.898671 0.042 Uiso 0.5 1 calc R U P A 2
C44A C 0.2097(4) 0.5392(2) 1.0603(2) 0.0255(9) Uani 0.5 1 d . . P A 2
H44D H 0.137444 0.561938 1.064301 0.038 Uiso 0.5 1 calc R U P A 2
H44E H 0.270345 0.559427 1.098581 0.038 Uiso 0.5 1 calc R U P A 2
H44F H 0.187330 0.490627 1.060037 0.038 Uiso 0.5 1 calc R U P A 2
C45 C 0.7994(3) 0.91855(18) 1.14169(15) 0.0470(7) Uani 1 1 d . . . . .
H45A H 0.767472 0.869953 1.128858 0.070 Uiso 1 1 calc R U . . .
H45B H 0.742260 0.942243 1.168050 0.070 Uiso 1 1 calc R U . . .
H45C H 0.877881 0.924500 1.168855 0.070 Uiso 1 1 calc R U . . .
C46 C 0.8796(3) 1.06181(16) 1.15528(14) 0.0434(7) Uani 1 1 d . . . . .
H46A H 0.892238 1.109801 1.151352 0.065 Uiso 1 1 calc R U . . .
H46B H 0.952484 1.050939 1.178663 0.065 Uiso 1 1 calc R U . . .
H46C H 0.810191 1.053423 1.180925 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8386(2) 1.03634(14) 0.90134(13) 0.0350(5) Uani 1 1 d . . . . .
H47A H 0.885649 1.010924 0.869396 0.053 Uiso 1 1 calc R U . . .
H47B H 0.877415 1.083850 0.914080 0.053 Uiso 1 1 calc R U . . .
H47C H 0.755994 1.034510 0.880223 0.053 Uiso 1 1 calc R U . . .
C48 C 0.7515(2) 0.89228(14) 0.88828(14) 0.0379(6) Uani 1 1 d . . . . .
H48A H 0.723386 0.920893 0.857851 0.057 Uiso 1 1 calc R U . . .
H48B H 0.684923 0.856839 0.891842 0.057 Uiso 1 1 calc R U . . .
H48C H 0.819405 0.870994 0.870469 0.057 Uiso 1 1 calc R U . . .
N5 N 0.04502(19) 0.75945(10) 0.22489(10) 0.0284(4) Uani 1 1 d . . . . .
C49 C 0.0593(2) 0.69057(12) 0.24277(12) 0.0302(5) Uani 1 1 d . . . . .
H49A H 0.138955 0.694551 0.269320 0.036 Uiso 1 1 calc R U . . .
H49B H -0.004376 0.678936 0.271822 0.036 Uiso 1 1 calc R U . . .
C50 C 0.0508(3) 0.63263(14) 0.18232(13) 0.0383(6) Uani 1 1 d . . . . .
H50A H 0.119461 0.641397 0.155475 0.046 Uiso 1 1 calc R U . . .
H50B H -0.025516 0.630678 0.153310 0.046 Uiso 1 1 calc R U . . .
C51 C 0.0539(3) 0.56429(14) 0.20424(13) 0.0375(6) Uani 1 1 d . . . . .
H51A H 0.057335 0.528896 0.163939 0.045 Uiso 1 1 calc R U . . .
H51B H 0.128933 0.567289 0.234648 0.045 Uiso 1 1 calc R U . . .
C52 C -0.0537(3) 0.54253(16) 0.23977(14) 0.0462(7) Uani 1 1 d . . . . .
H52A H -0.051817 0.495911 0.246749 0.069 Uiso 1 1 calc R U . . .
H52B H -0.128854 0.544333 0.212188 0.069 Uiso 1 1 calc R U . . .
H52C H -0.050531 0.573206 0.283467 0.069 Uiso 1 1 calc R U . . .
C53 C 0.0628(2) 0.81064(12) 0.29087(13) 0.0331(5) Uani 1 1 d . . . . .
H53A H 0.144699 0.810528 0.313267 0.040 Uiso 1 1 calc R U . . .
H53B H 0.002884 0.795590 0.320590 0.040 Uiso 1 1 calc R U . . .
C54 C 0.0497(3) 0.88322(13) 0.28401(14) 0.0367(6) Uani 1 1 d . . . . .
H54A H 0.096226 0.895381 0.247276 0.044 Uiso 1 1 calc R U . . .
H54B H -0.036824 0.885948 0.271603 0.044 Uiso 1 1 calc R U . . .
C55 C 0.0947(3) 0.93389(15) 0.34875(18) 0.0519(8) Uani 1 1 d . . . . .
H55A H 0.181414 0.931561 0.360974 0.062 Uiso 1 1 calc R U . . .
H55B H 0.048612 0.921608 0.385609 0.062 Uiso 1 1 calc R U . . .
C56 C 0.0801(3) 1.00653(16) 0.3415(2) 0.0592(9) Uani 1 1 d . . . . .
H56A H 0.113004 1.038118 0.383485 0.089 Uiso 1 1 calc R U . . .
H56B H -0.006154 1.009593 0.331996 0.089 Uiso 1 1 calc R U . . .
H56C H 0.124188 1.018445 0.304374 0.089 Uiso 1 1 calc R U . . .
C57 C -0.0784(2) 0.75780(13) 0.18751(12) 0.0340(5) Uani 1 1 d . . . . .
H57A H -0.085601 0.804171 0.179680 0.041 Uiso 1 1 calc R U . . .
H57B H -0.082542 0.727594 0.142854 0.041 Uiso 1 1 calc R U . . .
C58 C -0.1846(3) 0.7343(2) 0.2219(2) 0.0723(12) Uani 1 1 d . U . . .
H58A H -0.144073 0.713951 0.256876 0.087 Uiso 0.5 1 calc R U P B 1
H58B H -0.202134 0.778306 0.246744 0.087 Uiso 0.5 1 calc R U P B 1
H58C H -0.196001 0.769159 0.261128 0.087 Uiso 0.5 1 calc R U P C 2
H58D H -0.174467 0.691357 0.237354 0.087 Uiso 0.5 1 calc R U P C 2
C59A C -0.2878(11) 0.6999(10) 0.2138(7) 0.181(7) Uani 0.5 1 d . U P D 1
H59A H -0.303552 0.707304 0.261793 0.217 Uiso 0.5 1 calc R U P D 1
H59B H -0.261569 0.654369 0.205851 0.217 Uiso 0.5 1 calc R U P D 1
C60A C -0.4051(5) 0.6800(3) 0.1866(3) 0.0360(12) Uani 0.5 1 d . U P D 1
H60A H -0.442153 0.642992 0.206910 0.043 Uiso 0.5 1 calc R U P D 1
H60B H -0.450403 0.718643 0.195351 0.043 Uiso 0.5 1 calc R U P D 1
H60C H -0.407221 0.664197 0.137813 0.043 Uiso 0.5 1 calc R U P D 1
C59B C -0.2943(4) 0.7230(3) 0.1660(3) 0.0253(9) Uani 0.5 1 d . U P D 2
H59C H -0.347325 0.757594 0.179936 0.030 Uiso 0.5 1 calc R U P D 2
H59D H -0.261610 0.732633 0.124194 0.030 Uiso 0.5 1 calc R U P D 2
C60B C -0.3514(9) 0.6735(6) 0.1533(5) 0.089(3) Uani 0.5 1 d . U P D 2
H60D H -0.415646 0.674217 0.117772 0.107 Uiso 0.5 1 calc R U P D 2
H60E H -0.301913 0.638307 0.137341 0.107 Uiso 0.5 1 calc R U P D 2
H60F H -0.388076 0.663399 0.193376 0.107 Uiso 0.5 1 calc R U P D 2
C61 C 0.1393(3) 0.77850(18) 0.17898(19) 0.0600(10) Uani 1 1 d . . . . .
H61A H 0.116005 0.815833 0.157436 0.072 Uiso 0.5 1 calc R U P E 1
H61B H 0.143798 0.738821 0.143013 0.072 Uiso 0.5 1 calc R U P E 1
H61C H 0.103870 0.756683 0.132663 0.072 Uiso 0.5 1 calc R U P F 2
H61D H 0.142971 0.828153 0.181526 0.072 Uiso 0.5 1 calc R U P F 2
C62A C 0.2747(4) 0.8034(2) 0.2242(2) 0.0197(8) Uani 0.5 1 d . . P G 1
H62A H 0.266045 0.833298 0.267490 0.024 Uiso 0.5 1 calc R U P G 1
H62B H 0.310380 0.763408 0.233959 0.024 Uiso 0.5 1 calc R U P G 1
C63A C 0.3326(8) 0.8309(4) 0.1944(6) 0.073(3) Uani 0.5 1 d . . P G 1
H63A H 0.313336 0.878022 0.200557 0.088 Uiso 0.5 1 calc R U P G 1
H63B H 0.309352 0.809751 0.146389 0.088 Uiso 0.5 1 calc R U P G 1
C62B C 0.2552(6) 0.7670(4) 0.1830(4) 0.0560(18) Uani 0.5 1 d . . P G 2
H62C H 0.253711 0.723743 0.150578 0.067 Uiso 0.5 1 calc R U P G 2
H62D H 0.269475 0.755764 0.228178 0.067 Uiso 0.5 1 calc R U P G 2
C63B C 0.3725(6) 0.8095(4) 0.1744(3) 0.0358(15) Uani 0.5 1 d . . P G 2
H63C H 0.395689 0.784011 0.131965 0.043 Uiso 0.5 1 calc R U P G 2
H63D H 0.343857 0.850382 0.162040 0.043 Uiso 0.5 1 calc R U P G 2
C64 C 0.4823(4) 0.8356(2) 0.2093(2) 0.0683(11) Uani 1 1 d . . . . .
H64A H 0.515898 0.818440 0.167347 0.102 Uiso 0.5 1 calc R U P G 1
H64B H 0.500973 0.808066 0.242781 0.102 Uiso 0.5 1 calc R U P G 1
H64C H 0.518335 0.883116 0.226477 0.102 Uiso 0.5 1 calc R U P G 1
H64D H 0.539665 0.848718 0.178101 0.102 Uiso 0.5 1 calc R U P G 2
H64E H 0.512673 0.801269 0.231963 0.102 Uiso 0.5 1 calc R U P G 2
H64F H 0.473856 0.875745 0.242948 0.102 Uiso 0.5 1 calc R U P G 2
N6 N 0.55350(19) 0.69229(10) 0.76367(9) 0.0268(4) Uani 1 1 d . . . . .
C65 C 0.5045(2) 0.61663(11) 0.74620(11) 0.0290(5) Uani 1 1 d . . . . .
H65A H 0.437926 0.609177 0.709271 0.035 Uiso 1 1 calc R U . . .
H65B H 0.569923 0.591785 0.728846 0.035 Uiso 1 1 calc R U . . .
C66 C 0.4570(3) 0.58565(14) 0.80383(14) 0.0441(7) Uani 1 1 d . . . . .
H66A H 0.379602 0.601893 0.814691 0.053 Uiso 1 1 calc R U . . .
H66B H 0.516233 0.600300 0.844454 0.053 Uiso 1 1 calc R U . . .
C67 C 0.4367(3) 0.50774(14) 0.78412(14) 0.0403(6) Uani 1 1 d . . . . .
H67A H 0.392115 0.488939 0.818499 0.048 Uiso 1 1 calc R U . . .
H67B H 0.384930 0.494018 0.740618 0.048 Uiso 1 1 calc R U . . .
C68 C 0.5526(3) 0.47679(17) 0.77754(16) 0.0492(7) Uani 1 1 d . . . . .
H68A H 0.533790 0.427129 0.770945 0.074 Uiso 1 1 calc R U . . .
H68B H 0.608289 0.493987 0.818640 0.074 Uiso 1 1 calc R U . . .
H68C H 0.590920 0.489211 0.738782 0.074 Uiso 1 1 calc R U . . .
C69 C 0.6632(2) 0.70627(13) 0.81601(12) 0.0322(5) Uani 1 1 d . . . . .
H69A H 0.695448 0.755374 0.823644 0.039 Uiso 1 1 calc R U . . .
H69B H 0.635753 0.696626 0.858981 0.039 Uiso 1 1 calc R U . . .
C70 C 0.7664(2) 0.66615(13) 0.79890(13) 0.0341(5) Uani 1 1 d . . . . .
H70A H 0.789509 0.671277 0.753774 0.041 Uiso 1 1 calc R U . . .
H70B H 0.739239 0.617243 0.797606 0.041 Uiso 1 1 calc R U . . .
C71 C 0.8761(3) 0.69144(15) 0.85132(13) 0.0400(6) Uani 1 1 d . . . . .
H71A H 0.910237 0.738266 0.847848 0.048 Uiso 1 1 calc R U . . .
H71B H 0.849787 0.692967 0.896995 0.048 Uiso 1 1 calc R U . . .
C72 C 0.9740(3) 0.64566(16) 0.84162(16) 0.0466(7) Uani 1 1 d . . . . .
H72A H 1.044053 0.664254 0.874976 0.070 Uiso 1 1 calc R U . . .
H72B H 0.999204 0.643402 0.796156 0.070 Uiso 1 1 calc R U . . .
H72C H 0.941775 0.599853 0.847487 0.070 Uiso 1 1 calc R U . . .
C73 C 0.5883(2) 0.71197(12) 0.69803(11) 0.0281(5) Uani 1 1 d . . . . .
H73A H 0.645227 0.681638 0.679006 0.034 Uiso 1 1 calc R U . . .
H73B H 0.514370 0.703282 0.665697 0.034 Uiso 1 1 calc R U . . .
C74 C 0.6466(3) 0.78513(14) 0.70302(14) 0.0462(7) Uani 1 1 d . . . . .
H74A H 0.589011 0.816126 0.719722 0.055 Uiso 1 1 calc R U . . .
H74B H 0.719868 0.794942 0.735916 0.055 Uiso 1 1 calc R U . . .
C75 C 0.6816(3) 0.79847(15) 0.63540(17) 0.0488(7) Uani 1 1 d . . . . .
H75A H 0.725584 0.761869 0.614428 0.059 Uiso 1 1 calc R U . . .
H75B H 0.736859 0.842159 0.642223 0.059 Uiso 1 1 calc R U . . .
C76 C 0.5681(4) 0.80143(18) 0.58761(17) 0.0616(10) Uani 1 1 d . . . . .
H76A H 0.593238 0.810158 0.544394 0.092 Uiso 1 1 calc R U . . .
H76B H 0.525152 0.838103 0.608025 0.092 Uiso 1 1 calc R U . . .
H76C H 0.514008 0.757917 0.580179 0.092 Uiso 1 1 calc R U . . .
C77 C 0.4588(2) 0.73345(12) 0.79362(12) 0.0311(5) Uani 1 1 d . . . . .
H77A H 0.437373 0.717984 0.835358 0.037 Uiso 1 1 calc R U . . .
H77B H 0.495706 0.781846 0.806460 0.037 Uiso 1 1 calc R U . . .
C78 C 0.3427(2) 0.72869(13) 0.74758(13) 0.0354(6) Uani 1 1 d . . . . .
H78A H 0.361019 0.750382 0.708808 0.043 Uiso 1 1 calc R U . . .
H78B H 0.309981 0.680215 0.729885 0.043 Uiso 1 1 calc R U . . .
C79 C 0.2479(2) 0.76338(14) 0.78477(14) 0.0386(6) Uani 1 1 d . . . . .
H79A H 0.282396 0.811095 0.804862 0.046 Uiso 1 1 calc R U . . .
H79B H 0.225911 0.739883 0.821859 0.046 Uiso 1 1 calc R U . . .
C80 C 0.1340(3) 0.76245(16) 0.73763(17) 0.0501(8) Uani 1 1 d . . . . .
H80A H 0.073746 0.783941 0.763288 0.075 Uiso 1 1 calc R U . . .
H80B H 0.100316 0.715264 0.717271 0.075 Uiso 1 1 calc R U . . .
H80C H 0.154970 0.787533 0.702078 0.075 Uiso 1 1 calc R U . . .
C81 C 0.4835(4) 0.96552(17) 0.76558(15) 0.0593(10) Uani 1 1 d . . . . .
H81A H 0.496213 0.946303 0.806699 0.071 Uiso 1 1 calc R U . . .
H81B H 0.457056 1.010524 0.779077 0.071 Uiso 1 1 calc R U . . .
Cl5 Cl 0.36935(8) 0.91197(4) 0.71010(4) 0.05358(18) Uani 1 1 d . . . . .
Cl6 Cl 0.62235(8) 0.97639(4) 0.73002(4) 0.04995(17) Uani 1 1 d . . . . .
C82 C 0.1227(4) 0.8155(2) 0.4926(3) 0.0816(13) Uani 1 1 d . . . . .
H82A H 0.119635 0.812396 0.443263 0.098 Uiso 0.5 1 calc R U P H 1
H82B H 0.091174 0.769978 0.501019 0.098 Uiso 0.5 1 calc R U P H 1
H82C H 0.114173 0.769284 0.464509 0.098 Uiso 0.5 1 calc R U P I 2
H82D H 0.105791 0.847093 0.462241 0.098 Uiso 0.5 1 calc R U P I 2
Cl7 Cl 0.27274(13) 0.83796(6) 0.52790(8) 0.1018(4) Uani 1 1 d . . . . .
Cl8A Cl 0.0377(2) 0.86882(14) 0.52272(15) 0.0968(9) Uani 0.5 1 d . . P J 1
Cl8B Cl 0.0061(3) 0.81574(17) 0.55174(16) 0.1075(9) Uani 0.5 1 d . . P J 2
O1W O 0.8789(2) 0.65348(10) 1.02702(10) 0.0363(4) Uani 1 1 d . . . . .
H1WA H 0.929(3) 0.6801(16) 1.0208(16) 0.037(9) Uiso 1 1 d . . . . .
H1WB H 0.818(4) 0.667(2) 1.013(2) 0.071(13) 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Pt1 Cl2 180.0 2_666 .
Cl2 Pt1 Cl1 88.896(18) 2_666 .
Cl2 Pt1 Cl1 91.104(18) . .
Cl2 Pt1 Cl1 91.105(18) 2_666 2_666
Cl2 Pt1 Cl1 88.895(18) . 2_666
Cl1 Pt1 Cl1 180.0 . 2_666
Cl3 Pt2 Cl3 180.0 2_677 .
Cl3 Pt2 Cl4 90.401(18) 2_677 2_677
Cl3 Pt2 Cl4 89.599(17) . 2_677
Cl3 Pt2 Cl4 89.599(18) 2_677 .
Cl3 Pt2 Cl4 90.401(17) . .
Cl4 Pt2 Cl4 179.999(19) 2_677 .
C2 N1 C1 119.71(17) . .
C2 N1 H1N 120.1 . .
C1 N1 H1N 120.1 . .
C9 N2 C10 120.44(17) . .
C9 N2 H2N 119.8 . .
C10 N2 H2N 119.8 . .
N1 C1 C14 112.64(16) . 2_666
N1 C1 H1A 109.1 . .
C14 C1 H1A 109.1 2_666 .
N1 C1 H1B 109.1 . .
C14 C1 H1B 109.1 2_666 .
H1A C1 H1B 107.8 . .
O1 C2 N1 121.4(2) . .
O1 C2 C3 121.00(19) . .
N1 C2 C3 117.54(18) . .
C4 C3 C8 120.4(2) . .
C4 C3 C2 122.45(19) . .
C8 C3 C2 117.12(19) . .
C3 C4 C5 118.98(19) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 119.91(19) . .
C6 C5 C9 117.83(18) . .
C4 C5 C9 122.25(18) . .
C5 C6 C7 121.9(2) . .
C5 C6 H6A 119.1 . .
C7 C6 H6A 119.1 . .
C8 C7 C6 117.2(2) . .
C8 C7 C17 122.8(2) . .
C6 C7 C17 120.1(2) . .
C7 C8 C3 121.6(2) . .
C7 C8 H8A 119.2 . .
C3 C8 H8A 119.2 . .
O2 C9 N2 122.09(19) . .
O2 C9 C5 121.46(18) . .
N2 C9 C5 116.43(18) . .
N2 C10 C11 111.29(16) . .
N2 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N2 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C16 C11 C12 120.38(18) . .
C16 C11 C10 119.41(19) . .
C12 C11 C10 120.20(19) . .
C13 C12 C11 119.75(19) . .
C13 C12 C21 119.73(19) . .
C11 C12 C21 120.52(19) . .
C12 C13 C14 119.60(18) . .
C12 C13 C22 119.73(19) . .
C14 C13 C22 120.64(19) . .
C15 C14 C13 120.41(18) . .
C15 C14 C1 119.96(19) . 2_666
C13 C14 C1 119.62(19) . 2_666
C16 C15 C14 119.78(19) . .
C16 C15 C23 118.60(19) . .
C14 C15 C23 121.55(19) . .
C11 C16 C15 119.68(18) . .
C11 C16 C24 121.38(19) . .
C15 C16 C24 118.92(19) . .
C19 C17 C7 112.1(2) . .
C19 C17 C18 108.0(3) . .
C7 C17 C18 108.9(2) . .
C19 C17 C20 108.5(2) . .
C7 C17 C20 109.3(2) . .
C18 C17 C20 110.0(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C12 C21 H21A 109.5 . .
C12 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C12 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C13 C22 H22A 109.5 . .
C13 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C13 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 H23A 109.5 . .
C15 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C15 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C16 C24 H24A 109.5 . .
C16 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C16 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 N3 C25 119.7(2) . .
C26 N3 H3N 120.1 . .
C25 N3 H3N 120.1 . .
C33 N4 C34 119.89(19) . .
C33 N4 H4N 120.1 . .
C34 N4 H4N 120.1 . .
N3 C25 C38 111.85(18) . 2_677
N3 C25 H25A 109.2 . .
C38 C25 H25A 109.2 2_677 .
N3 C25 H25B 109.2 . .
C38 C25 H25B 109.2 2_677 .
H25A C25 H25B 107.9 . .
O3 C26 N3 121.4(2) . .
O3 C26 C27 120.7(2) . .
N3 C26 C27 117.89(19) . .
C28 C27 C32 119.6(2) . .
C28 C27 C26 123.18(19) . .
C32 C27 C26 117.2(2) . .
C29 C28 C27 119.46(19) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C28 C29 C30 119.9(2) . .
C28 C29 C33 123.05(19) . .
C30 C29 C33 117.1(2) . .
C31 C30 C29 121.5(2) . .
C31 C30 H30A 119.2 . .
C29 C30 H30A 119.2 . .
C32 C31 C30 117.7(2) . .
C32 C31 C41 120.7(3) . .
C30 C31 C41 121.6(3) . .
C31 C32 C27 121.9(2) . .
C31 C32 H32A 119.1 . .
C27 C32 H32A 119.1 . .
O4 C33 N4 121.5(2) . .
O4 C33 C29 120.1(2) . .
N4 C33 C29 118.39(19) . .
N4 C34 C35 112.55(18) . .
N4 C34 H34A 109.1 . .
C35 C34 H34A 109.1 . .
N4 C34 H34B 109.1 . .
C35 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C36 C35 C40 120.3(2) . .
C36 C35 C34 120.6(2) . .
C40 C35 C34 119.1(2) . .
C37 C36 C35 119.7(2) . .
C37 C36 C45 119.1(2) . .
C35 C36 C45 121.2(2) . .
C38 C37 C36 119.5(2) . .
C38 C37 C46 121.1(2) . .
C36 C37 C46 119.3(2) . .
C37 C38 C39 120.9(2) . .
C37 C38 C25 120.5(2) . 2_677
C39 C38 C25 118.6(2) . 2_677
C40 C39 C38 119.2(2) . .
C40 C39 C47 120.0(2) . .
C38 C39 C47 120.8(2) . .
C39 C40 C35 120.0(2) . .
C39 C40 C48 119.8(2) . .
C35 C40 C48 120.2(2) . .
C44 C41 C43 120.3(3) . .
C44A C41 C43A 120.7(3) . .
C44A C41 C31 111.4(3) . .
C44 C41 C31 110.8(3) . .
C43 C41 C31 110.5(3) . .
C43A C41 C31 109.5(3) . .
C44A C41 C42A 102.9(3) . .
C43A C41 C42A 102.5(3) . .
C31 C41 C42A 108.7(3) . .
C44 C41 C42 102.1(3) . .
C43 C41 C42 102.3(3) . .
C31 C41 C42 109.9(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C41 C42A H42D 109.5 . .
C41 C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
C41 C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
C41 C43A H43D 109.5 . .
C41 C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
C41 C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C41 C44A H44D 109.5 . .
C41 C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C41 C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C36 C45 H45A 109.5 . .
C36 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C36 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C37 C46 H46A 109.5 . .
C37 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C37 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C39 C47 H47A 109.5 . .
C39 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C39 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 H48A 109.5 . .
C40 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C40 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C57 N5 C53 111.23(19) . .
C57 N5 C61 107.1(2) . .
C53 N5 C61 110.4(2) . .
C57 N5 C49 111.24(19) . .
C53 N5 C49 106.53(17) . .
C61 N5 C49 110.34(19) . .
C50 C49 N5 114.45(19) . .
C50 C49 H49A 108.6 . .
N5 C49 H49A 108.6 . .
C50 C49 H49B 108.6 . .
N5 C49 H49B 108.6 . .
H49A C49 H49B 107.6 . .
C49 C50 C51 111.4(2) . .
C49 C50 H50A 109.3 . .
C51 C50 H50A 109.3 . .
C49 C50 H50B 109.4 . .
C51 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
C52 C51 C50 113.8(2) . .
C52 C51 H51A 108.8 . .
C50 C51 H51A 108.8 . .
C52 C51 H51B 108.8 . .
C50 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N5 C53 C54 114.8(2) . .
N5 C53 H53A 108.6 . .
C54 C53 H53A 108.6 . .
N5 C53 H53B 108.6 . .
C54 C53 H53B 108.6 . .
H53A C53 H53B 107.5 . .
C55 C54 C53 112.0(2) . .
C55 C54 H54A 109.2 . .
C53 C54 H54A 109.2 . .
C55 C54 H54B 109.2 . .
C53 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
C54 C55 C56 111.5(3) . .
C54 C55 H55A 109.3 . .
C56 C55 H55A 109.3 . .
C54 C55 H55B 109.3 . .
C56 C55 H55B 109.3 . .
H55A C55 H55B 108.0 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 N5 115.6(2) . .
C58 C57 H57A 108.4 . .
N5 C57 H57A 108.4 . .
C58 C57 H57B 108.4 . .
N5 C57 H57B 108.4 . .
H57A C57 H57B 107.4 . .
C59A C58 C57 145.1(8) . .
C57 C58 C59B 103.6(3) . .
C59A C58 H58A 100.6 . .
C57 C58 H58A 100.6 . .
C59A C58 H58B 100.6 . .
C57 C58 H58B 100.6 . .
H58A C58 H58B 104.3 . .
C57 C58 H58C 111.0 . .
C59B C58 H58C 111.0 . .
C57 C58 H58D 111.0 . .
C59B C58 H58D 111.0 . .
H58C C58 H58D 109.0 . .
C58 C59A C60A 156.0(18) . .
C58 C59A H59A 97.4 . .
C60A C59A H59A 97.4 . .
C58 C59A H59B 97.4 . .
C60A C59A H59B 97.4 . .
H59A C59A H59B 103.6 . .
C59A C60A H60A 109.5 . .
C59A C60A H60B 109.5 . .
H60A C60A H60B 109.5 . .
C59A C60A H60C 109.5 . .
H60A C60A H60C 109.5 . .
H60B C60A H60C 109.5 . .
C60B C59B C58 118.9(6) . .
C60B C59B H59C 107.6 . .
C58 C59B H59C 107.6 . .
C60B C59B H59D 107.6 . .
C58 C59B H59D 107.6 . .
H59C C59B H59D 107.0 . .
C59B C60B H60D 109.5 . .
C59B C60B H60E 109.5 . .
H60D C60B H60E 109.5 . .
C59B C60B H60F 109.5 . .
H60D C60B H60F 109.5 . .
H60E C60B H60F 109.5 . .
C62B C61 N5 126.3(4) . .
N5 C61 C62A 109.4(3) . .
N5 C61 H61A 109.8 . .
C62A C61 H61A 109.8 . .
N5 C61 H61B 109.8 . .
C62A C61 H61B 109.8 . .
H61A C61 H61B 108.2 . .
C62B C61 H61C 105.7 . .
N5 C61 H61C 105.7 . .
C62B C61 H61D 105.7 . .
N5 C61 H61D 105.7 . .
H61C C61 H61D 106.2 . .
C63A C62A C61 107.3(6) . .
C63A C62A H62A 110.3 . .
C61 C62A H62A 110.3 . .
C63A C62A H62B 110.3 . .
C61 C62A H62B 110.3 . .
H62A C62A H62B 108.5 . .
C62A C63A C64 118.6(7) . .
C62A C63A H63A 107.7 . .
C64 C63A H63A 107.7 . .
C62A C63A H63B 107.7 . .
C64 C63A H63B 107.7 . .
H63A C63A H63B 107.1 . .
C61 C62B C63B 132.4(6) . .
C61 C62B H62C 104.1 . .
C63B C62B H62C 104.1 . .
C61 C62B H62D 104.1 . .
C63B C62B H62D 104.1 . .
H62C C62B H62D 105.5 . .
C64 C63B C62B 139.6(5) . .
C64 C63B H63C 102.2 . .
C62B C63B H63C 102.2 . .
C64 C63B H63D 102.2 . .
C62B C63B H63D 102.2 . .
H63C C63B H63D 104.8 . .
C63A C64 H64A 109.5 . .
C63A C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63A C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63B C64 H64D 109.5 . .
C63B C64 H64E 109.5 . .
H64D C64 H64E 109.5 . .
C63B C64 H64F 109.5 . .
H64D C64 H64F 109.5 . .
H64E C64 H64F 109.5 . .
C69 N6 C73 110.65(19) . .
C69 N6 C65 110.90(18) . .
C73 N6 C65 105.90(16) . .
C69 N6 C77 106.87(17) . .
C73 N6 C77 111.45(18) . .
C65 N6 C77 111.15(19) . .
C66 C65 N6 115.66(19) . .
C66 C65 H65A 108.4 . .
N6 C65 H65A 108.4 . .
C66 C65 H65B 108.4 . .
N6 C65 H65B 108.4 . .
H65A C65 H65B 107.4 . .
C65 C66 C67 110.2(2) . .
C65 C66 H66A 109.6 . .
C67 C66 H66A 109.6 . .
C65 C66 H66B 109.6 . .
C67 C66 H66B 109.6 . .
H66A C66 H66B 108.1 . .
C68 C67 C66 113.9(3) . .
C68 C67 H67A 108.8 . .
C66 C67 H67A 108.8 . .
C68 C67 H67B 108.8 . .
C66 C67 H67B 108.8 . .
H67A C67 H67B 107.7 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 N6 116.05(18) . .
C70 C69 H69A 108.3 . .
N6 C69 H69A 108.3 . .
C70 C69 H69B 108.3 . .
N6 C69 H69B 108.3 . .
H69A C69 H69B 107.4 . .
C69 C70 C71 110.4(2) . .
C69 C70 H70A 109.6 . .
C71 C70 H70A 109.6 . .
C69 C70 H70B 109.6 . .
C71 C70 H70B 109.6 . .
H70A C70 H70B 108.1 . .
C72 C71 C70 111.7(2) . .
C72 C71 H71A 109.3 . .
C70 C71 H71A 109.3 . .
C72 C71 H71B 109.3 . .
C70 C71 H71B 109.3 . .
H71A C71 H71B 107.9 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 N6 116.02(19) . .
C74 C73 H73A 108.3 . .
N6 C73 H73A 108.3 . .
C74 C73 H73B 108.3 . .
N6 C73 H73B 108.3 . .
H73A C73 H73B 107.4 . .
C75 C74 C73 111.6(2) . .
C75 C74 H74A 109.3 . .
C73 C74 H74A 109.3 . .
C75 C74 H74B 109.3 . .
C73 C74 H74B 109.3 . .
H74A C74 H74B 108.0 . .
C74 C75 C76 111.1(3) . .
C74 C75 H75A 109.4 . .
C76 C75 H75A 109.4 . .
C74 C75 H75B 109.4 . .
C76 C75 H75B 109.4 . .
H75A C75 H75B 108.0 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C78 C77 N6 115.22(18) . .
C78 C77 H77A 108.5 . .
N6 C77 H77A 108.5 . .
C78 C77 H77B 108.5 . .
N6 C77 H77B 108.5 . .
H77A C77 H77B 107.5 . .
C79 C78 C77 111.3(2) . .
C79 C78 H78A 109.4 . .
C77 C78 H78A 109.4 . .
C79 C78 H78B 109.4 . .
C77 C78 H78B 109.4 . .
H78A C78 H78B 108.0 . .
C78 C79 C80 111.4(2) . .
C78 C79 H79A 109.4 . .
C80 C79 H79A 109.4 . .
C78 C79 H79B 109.4 . .
C80 C79 H79B 109.4 . .
H79A C79 H79B 108.0 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
Cl5 C81 Cl6 112.61(16) . .
Cl5 C81 H81A 109.1 . .
Cl6 C81 H81A 109.1 . .
Cl5 C81 H81B 109.1 . .
Cl6 C81 H81B 109.1 . .
H81A C81 H81B 107.8 . .
Cl8A C82 Cl7 112.5(3) . .
Cl7 C82 Cl8B 116.6(3) . .
Cl8A C82 H82A 109.1 . .
Cl7 C82 H82A 109.1 . .
Cl8A C82 H82B 109.1 . .
Cl7 C82 H82B 109.1 . .
H82A C82 H82B 107.8 . .
Cl7 C82 H82C 108.1 . .
Cl8B C82 H82C 108.1 . .
Cl7 C82 H82D 108.1 . .
Cl8B C82 H82D 108.1 . .
H82C C82 H82D 107.3 . .
H1WA O1W H1WB 102(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl2 2.3018(5) 2_666
Pt1 Cl2 2.3018(5) .
Pt1 Cl1 2.3129(5) .
Pt1 Cl1 2.3129(5) 2_666
Pt2 Cl3 2.3056(5) 2_677
Pt2 Cl3 2.3056(5) .
Pt2 Cl4 2.3199(5) 2_677
Pt2 Cl4 2.3199(5) .
O1 C2 1.237(3) .
O2 C9 1.232(3) .
N1 C2 1.335(3) .
N1 C1 1.462(3) .
N1 H1N 0.8800 .
N2 C9 1.340(3) .
N2 C10 1.465(3) .
N2 H2N 0.8800 .
C1 C14 1.514(3) 2_666
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.499(3) .
C3 C4 1.390(3) .
C3 C8 1.396(3) .
C4 C5 1.397(3) .
C4 H4A 0.9500 .
C5 C6 1.394(3) .
C5 C9 1.504(3) .
C6 C7 1.402(3) .
C6 H6A 0.9500 .
C7 C8 1.393(3) .
C7 C17 1.533(3) .
C8 H8A 0.9500 .
C10 C11 1.511(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C16 1.398(3) .
C11 C12 1.405(3) .
C12 C13 1.398(3) .
C12 C21 1.508(3) .
C13 C14 1.402(3) .
C13 C22 1.514(3) .
C14 C15 1.400(3) .
C15 C16 1.400(3) .
C15 C23 1.510(3) .
C16 C24 1.512(3) .
C17 C19 1.533(4) .
C17 C18 1.533(5) .
C17 C20 1.534(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O3 C26 1.235(3) .
O4 C33 1.246(3) .
N3 C26 1.333(3) .
N3 C25 1.463(3) .
N3 H3N 0.8800 .
N4 C33 1.338(3) .
N4 C34 1.468(3) .
N4 H4N 0.8800 .
C25 C38 1.512(3) 2_677
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.501(3) .
C27 C28 1.394(3) .
C27 C32 1.401(3) .
C28 C29 1.391(3) .
C28 H28A 0.9500 .
C29 C30 1.401(3) .
C29 C33 1.499(3) .
C30 C31 1.393(4) .
C30 H30A 0.9500 .
C31 C32 1.386(4) .
C31 C41 1.538(3) .
C32 H32A 0.9500 .
C34 C35 1.515(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.399(3) .
C35 C40 1.402(3) .
C36 C37 1.399(3) .
C36 C45 1.506(4) .
C37 C38 1.396(3) .
C37 C46 1.512(3) .
C38 C39 1.403(3) .
C39 C40 1.394(3) .
C39 C47 1.513(3) .
C40 C48 1.514(3) .
C41 C44A 1.419(5) .
C41 C44 1.442(5) .
C41 C43 1.450(5) .
C41 C43A 1.453(5) .
C41 C42A 1.739(6) .
C41 C42 1.740(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N5 C57 1.514(3) .
N5 C53 1.517(3) .
N5 C61 1.518(3) .
N5 C49 1.524(3) .
C49 C50 1.521(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.529(3) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.507(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.522(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.517(4) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.529(4) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.492(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59A 1.248(12) .
C58 C59B 1.568(6) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 H58C 0.9900 .
C58 H58D 0.9900 .
C59A C60A 1.362(13) .
C59A H59A 0.9900 .
C59A H59B 0.9900 .
C60A H60A 0.9800 .
C60A H60B 0.9800 .
C60A H60C 0.9800 .
C59B C60B 1.091(11) .
C59B H59C 0.9900 .
C59B H59D 0.9900 .
C60B H60D 0.9800 .
C60B H60E 0.9800 .
C60B H60F 0.9800 .
C61 C62B 1.343(7) .
C61 C62A 1.674(6) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C61 H61C 0.9900 .
C61 H61D 0.9900 .
C62A C63A 1.087(10) .
C62A H62A 0.9900 .
C62A H62B 0.9900 .
C63A C64 1.664(9) .
C63A H63A 0.9900 .
C63A H63B 0.9900 .
C62B C63B 1.511(9) .
C62B H62C 0.9900 .
C62B H62D 0.9900 .
C63B C64 1.358(8) .
C63B H63C 0.9900 .
C63B H63D 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C64 H64D 0.9800 .
C64 H64E 0.9800 .
C64 H64F 0.9800 .
N6 C69 1.519(3) .
N6 C73 1.522(3) .
N6 C65 1.522(3) .
N6 C77 1.524(3) .
C65 C66 1.522(3) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.533(4) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.514(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.518(3) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.527(4) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.522(4) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.518(3) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.516(4) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.550(5) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.520(3) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.518(4) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C80 1.526(4) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 Cl5 1.744(4) .
C81 Cl6 1.765(4) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 Cl8A 1.597(5) .
C82 Cl7 1.739(4) .
C82 Cl8B 1.837(6) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82 H82C 0.9900 .
C82 H82D 0.9900 .
O1W H1WA 0.76(3) .
O1W H1WB 0.81(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N Cl1 0.88 2.70 3.4842(18) 149.1 . yes
N2 H2N Cl1 0.88 2.84 3.6358(19) 150.8 . yes
N2 H2N Cl2 0.88 2.84 3.5561(19) 139.0 2_666 yes
N3 H3N Cl4 0.88 2.53 3.3927(19) 166.9 . yes
N4 H4N Cl3 0.88 2.49 3.3452(19) 163.1 2_677 yes
C49 H49A O1 0.99 2.30 3.229(3) 155.9 . yes
C53 H53A O1 0.99 2.58 3.419(3) 143.0 . yes
C53 H53B O2 0.99 2.54 3.448(3) 153.1 1_455 yes
C57 H57B O1W 0.99 2.52 3.503(3) 172.6 1_454 yes
C69 H69B O4 0.99 2.44 3.360(3) 154.8 . yes
C73 H73B Cl1 0.99 2.99 3.504(2) 113.6 . yes
C81 H81A Cl4 0.99 2.60 3.516(3) 154.7 . yes
C81 H81B Cl3 0.99 2.91 3.428(3) 113.8 . yes
O1W H1WA O3 0.76(3) 2.03(3) 2.787(3) 173(3) 1_655 yes
O1W H1WB O4 0.81(4) 2.05(4) 2.858(3) 177(4) . yes
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_4
C2 N1 C1 C14 -169.0(2) . 2_666
C1 N1 C2 O1 -1.3(4) . .
C1 N1 C2 C3 177.1(2) . .
O1 C2 C3 C4 -155.5(3) . .
N1 C2 C3 C4 26.1(3) . .
O1 C2 C3 C8 25.7(4) . .
N1 C2 C3 C8 -152.7(2) . .
C8 C3 C4 C5 0.1(3) . .
C2 C3 C4 C5 -178.7(2) . .
C3 C4 C5 C6 0.2(3) . .
C3 C4 C5 C9 179.4(2) . .
C4 C5 C6 C7 0.4(3) . .
C9 C5 C6 C7 -178.9(2) . .
C5 C6 C7 C8 -1.2(4) . .
C5 C6 C7 C17 177.2(2) . .
C6 C7 C8 C3 1.5(4) . .
C17 C7 C8 C3 -176.9(2) . .
C4 C3 C8 C7 -1.0(4) . .
C2 C3 C8 C7 177.9(2) . .
C10 N2 C9 O2 2.8(3) . .
C10 N2 C9 C5 -175.69(19) . .
C6 C5 C9 O2 -26.3(3) . .
C4 C5 C9 O2 154.4(2) . .
C6 C5 C9 N2 152.2(2) . .
C4 C5 C9 N2 -27.1(3) . .
C9 N2 C10 C11 170.7(2) . .
N2 C10 C11 C16 -75.7(2) . .
N2 C10 C11 C12 103.4(2) . .
C16 C11 C12 C13 -5.1(3) . .
C10 C11 C12 C13 175.73(18) . .
C16 C11 C12 C21 174.70(19) . .
C10 C11 C12 C21 -4.5(3) . .
C11 C12 C13 C14 1.8(3) . .
C21 C12 C13 C14 -178.00(19) . .
C11 C12 C13 C22 179.75(19) . .
C21 C12 C13 C22 0.0(3) . .
C12 C13 C14 C15 4.1(3) . .
C22 C13 C14 C15 -173.81(19) . .
C12 C13 C14 C1 -174.44(18) . 2_666
C22 C13 C14 C1 7.6(3) . 2_666
C13 C14 C15 C16 -6.8(3) . .
C1 C14 C15 C16 171.79(18) 2_666 .
C13 C14 C15 C23 170.22(19) . .
C1 C14 C15 C23 -11.2(3) 2_666 .
C12 C11 C16 C15 2.5(3) . .
C10 C11 C16 C15 -178.36(18) . .
C12 C11 C16 C24 -175.81(19) . .
C10 C11 C16 C24 3.4(3) . .
C14 C15 C16 C11 3.5(3) . .
C23 C15 C16 C11 -173.63(18) . .
C14 C15 C16 C24 -178.23(18) . .
C23 C15 C16 C24 4.7(3) . .
C8 C7 C17 C19 -2.1(4) . .
C6 C7 C17 C19 179.5(3) . .
C8 C7 C17 C18 117.4(3) . .
C6 C7 C17 C18 -61.0(3) . .
C8 C7 C17 C20 -122.4(3) . .
C6 C7 C17 C20 59.2(3) . .
C26 N3 C25 C38 155.0(2) . 2_677
C25 N3 C26 O3 -0.3(4) . .
C25 N3 C26 C27 178.8(2) . .
O3 C26 C27 C28 -163.2(2) . .
N3 C26 C27 C28 17.6(3) . .
O3 C26 C27 C32 16.6(3) . .
N3 C26 C27 C32 -162.5(2) . .
C32 C27 C28 C29 0.2(3) . .
C26 C27 C28 C29 180.0(2) . .
C27 C28 C29 C30 0.9(3) . .
C27 C28 C29 C33 179.49(19) . .
C28 C29 C30 C31 -0.8(3) . .
C33 C29 C30 C31 -179.5(2) . .
C29 C30 C31 C32 -0.2(3) . .
C29 C30 C31 C41 178.7(2) . .
C30 C31 C32 C27 1.3(3) . .
C41 C31 C32 C27 -177.6(2) . .
C28 C27 C32 C31 -1.3(3) . .
C26 C27 C32 C31 178.9(2) . .
C34 N4 C33 O4 0.2(4) . .
C34 N4 C33 C29 -178.8(2) . .
C28 C29 C33 O4 -161.7(2) . .
C30 C29 C33 O4 16.9(3) . .
C28 C29 C33 N4 17.3(3) . .
C30 C29 C33 N4 -164.0(2) . .
C33 N4 C34 C35 172.4(2) . .
N4 C34 C35 C36 88.0(3) . .
N4 C34 C35 C40 -94.3(3) . .
C40 C35 C36 C37 -5.0(3) . .
C34 C35 C36 C37 172.7(2) . .
C40 C35 C36 C45 173.4(2) . .
C34 C35 C36 C45 -8.9(3) . .
C35 C36 C37 C38 -0.6(3) . .
C45 C36 C37 C38 -179.1(2) . .
C35 C36 C37 C46 178.5(2) . .
C45 C36 C37 C46 0.1(3) . .
C36 C37 C38 C39 5.3(3) . .
C46 C37 C38 C39 -173.8(2) . .
C36 C37 C38 C25 -174.47(19) . 2_677
C46 C37 C38 C25 6.4(3) . 2_677
C37 C38 C39 C40 -4.2(3) . .
C25 C38 C39 C40 175.55(19) 2_677 .
C37 C38 C39 C47 174.88(19) . .
C25 C38 C39 C47 -5.4(3) 2_677 .
C38 C39 C40 C35 -1.5(3) . .
C47 C39 C40 C35 179.40(19) . .
C38 C39 C40 C48 177.94(19) . .
C47 C39 C40 C48 -1.2(3) . .
C36 C35 C40 C39 6.1(3) . .
C34 C35 C40 C39 -171.62(19) . .
C36 C35 C40 C48 -173.3(2) . .
C34 C35 C40 C48 8.9(3) . .
C32 C31 C41 C44A -66.3(4) . .
C30 C31 C41 C44A 114.8(3) . .
C32 C31 C41 C44 113.3(3) . .
C30 C31 C41 C44 -65.6(4) . .
C32 C31 C41 C43 -110.9(3) . .
C30 C31 C41 C43 70.2(4) . .
C32 C31 C41 C43A 69.8(4) . .
C30 C31 C41 C43A -109.1(3) . .
C32 C31 C41 C42A -179.0(3) . .
C30 C31 C41 C42A 2.1(4) . .
C32 C31 C41 C42 1.2(3) . .
C30 C31 C41 C42 -177.6(2) . .
C57 N5 C49 C50 61.6(3) . .
C53 N5 C49 C50 -177.0(2) . .
C61 N5 C49 C50 -57.1(3) . .
N5 C49 C50 C51 -174.6(2) . .
C49 C50 C51 C52 64.7(3) . .
C57 N5 C53 C54 -57.5(3) . .
C61 N5 C53 C54 61.2(3) . .
C49 N5 C53 C54 -178.9(2) . .
N5 C53 C54 C55 -167.6(2) . .
C53 C54 C55 C56 -179.5(3) . .
C53 N5 C57 C58 -64.2(3) . .
C61 N5 C57 C58 175.1(3) . .
C49 N5 C57 C58 54.4(3) . .
N5 C57 C58 C59A -140.7(19) . .
N5 C57 C58 C59B -168.2(3) . .
C57 C58 C59A C60A -53(5) . .
C57 C58 C59B C60B 124.9(8) . .
C57 N5 C61 C62B -159.4(6) . .
C53 N5 C61 C62B 79.3(6) . .
C49 N5 C61 C62B -38.2(7) . .
C57 N5 C61 C62A 163.5(2) . .
C53 N5 C61 C62A 42.2(3) . .
C49 N5 C61 C62A -75.3(3) . .
N5 C61 C62A C63A -162.8(7) . .
C61 C62A C63A C64 -156.0(7) . .
N5 C61 C62B C63B -139.7(7) . .
C61 C62B C63B C64 123.1(9) . .
C69 N6 C65 C66 63.0(3) . .
C73 N6 C65 C66 -176.9(2) . .
C77 N6 C65 C66 -55.7(3) . .
N6 C65 C66 C67 -167.7(2) . .
C65 C66 C67 C68 68.7(3) . .
C73 N6 C69 C70 -62.9(3) . .
C65 N6 C69 C70 54.3(3) . .
C77 N6 C69 C70 175.6(2) . .
N6 C69 C70 C71 173.0(2) . .
C69 C70 C71 C72 171.5(2) . .
C69 N6 C73 C74 -56.6(3) . .
C65 N6 C73 C74 -176.9(2) . .
C77 N6 C73 C74 62.2(3) . .
N6 C73 C74 C75 177.9(2) . .
C73 C74 C75 C76 73.2(3) . .
C69 N6 C77 C78 177.6(2) . .
C73 N6 C77 C78 56.6(3) . .
C65 N6 C77 C78 -61.2(3) . .
N6 C77 C78 C79 172.4(2) . .
C77 C78 C79 C80 176.6(2) . .
