#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:43:33 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715625.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_7715625
loop_
_publ_author_name
'Ikeshita, Masahiro'
'Ma, Shing Cho'
'Muller, Gilles'
'Naota, Takeshi'
_publ_section_title
;
 Linker-dependent control of the chiroptical properties of
 polymethylene-vaulted
 trans-bis[(β-iminomethyl)naphthoxy]platinum(II) complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7775
_journal_page_last               7787
_journal_paper_doi               10.1039/d4dt00273c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H30 N2 O2 Pt'
_chemical_formula_sum            'C30 H30 N2 O2 Pt'
_chemical_formula_weight         645.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.215(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   23.5014(9)
_cell_length_b                   9.8169(2)
_cell_length_c                   23.2015(8)
_cell_measurement_reflns_used    29393
_cell_measurement_temperature    113
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      2.10
_cell_volume                     4881.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31497
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.624
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.756
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.66
_refine_diff_density_min         -1.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0546P)²+4.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9270
_reflns_number_total             10738
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt00273c2.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
'Adding full bibliography for 7715625--7715636.cif.'
_cod_database_code               7715625
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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 0.86271(2) 0.62678(2) 0.55800(2) 0.02476(6) Uani 1 1 d . . . . .
Pt2 Pt 0.35688(2) 0.59029(2) 0.31316(2) 0.02431(6) Uani 1 1 d . . . . .
O1 O 0.77033(15) 0.6582(3) 0.52023(15) 0.0311(7) Uani 1 1 d . . . . .
O2 O 0.95583(15) 0.6115(4) 0.60035(15) 0.0352(8) Uani 1 1 d . . . . .
O3 O 0.26660(15) 0.6437(3) 0.27314(16) 0.0321(7) Uani 1 1 d . . . . .
O4 O 0.44557(15) 0.5303(3) 0.34413(15) 0.0320(7) Uani 1 1 d . . . . .
N1 N 0.87259(18) 0.7377(5) 0.48993(16) 0.0362(10) Uani 1 1 d . . . . .
N2 N 0.85238(16) 0.4881(4) 0.61707(17) 0.0249(8) Uani 1 1 d . . . . .
N3 N 0.33519(18) 0.4130(3) 0.34353(17) 0.0261(8) Uani 1 1 d . . . . .
N4 N 0.37895(18) 0.7799(4) 0.29713(16) 0.0293(8) Uani 1 1 d . . . . .
C1 C 0.7697(2) 0.8473(5) 0.4524(2) 0.0332(11) Uani 1 1 d . . . . .
C2 C 0.7353(3) 0.9531(5) 0.4138(2) 0.0377(12) Uani 1 1 d . . . . .
H2 H 0.7534 1.0050 0.3911 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6753(3) 0.9857(5) 0.4071(2) 0.0392(13) Uani 1 1 d . . . . .
C4 C 0.6388(3) 1.0914(5) 0.3662(2) 0.0475(16) Uani 1 1 d . . . . .
H4 H 0.6558 1.1434 0.3426 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5800(3) 1.1186(5) 0.3607(2) 0.0531(18) Uani 1 1 d . . . . .
H5 H 0.5565 1.1893 0.3334 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5538(3) 1.0424(5) 0.3953(2) 0.0459(14) Uani 1 1 d . . . . .
H6 H 0.5130 1.0633 0.3916 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5867(3) 0.9379(5) 0.4343(2) 0.0401(13) Uani 1 1 d . . . . .
H7 H 0.5683 0.8865 0.4569 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6484(2) 0.9067(5) 0.4409(2) 0.0324(11) Uani 1 1 d . . . . .
C9 C 0.6829(2) 0.7981(5) 0.4795(2) 0.0298(10) Uani 1 1 d . . . . .
H9 H 0.6646 0.7455 0.5018 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7428(2) 0.7660(4) 0.48564(19) 0.0305(10) Uani 1 1 d . . . . .
C11 C 0.8300(2) 0.8194(5) 0.4526(2) 0.0392(12) Uani 1 1 d . . . . .
H11 H 0.8397 0.8662 0.4220 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9610(2) 0.4930(4) 0.69474(19) 0.0246(9) Uani 1 1 d . . . . .
C13 C 0.9876(2) 0.5729(4) 0.66016(19) 0.0258(9) Uani 1 1 d . . . . .
C14 C 1.0504(2) 0.6045(4) 0.6889(2) 0.0256(9) Uani 1 1 d . . . . .
H14 H 1.0683 0.6580 0.6666 0.031 Uiso 1 1 calc R U . . .
C15 C 1.0885(2) 0.5595(4) 0.7505(2) 0.0247(9) Uani 1 1 d . . . . .
C16 C 1.1534(2) 0.5894(5) 0.7802(2) 0.0310(10) Uani 1 1 d . . . . .
H16 H 1.1717 0.6455 0.7589 0.037 Uiso 1 1 calc R U . . .
C17 C 1.1901(2) 0.5387(5) 0.8387(2) 0.0340(11) Uani 1 1 d . . . . .
H17 H 1.2333 0.5599 0.8577 0.041 Uiso 1 1 calc R U . . .
C18 C 1.1640(2) 0.4554(5) 0.8709(2) 0.0369(11) Uani 1 1 d . . . . .
H18 H 1.1899 0.4196 0.9112 0.044 Uiso 1 1 calc R U . . .
C19 C 1.1016(2) 0.4254(5) 0.8447(2) 0.0356(11) Uani 1 1 d . . . . .
H19 H 1.0843 0.3700 0.8670 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0627(2) 0.4772(5) 0.7838(2) 0.0293(10) Uani 1 1 d . . . . .
C21 C 0.9991(2) 0.4460(5) 0.7548(2) 0.0287(9) Uani 1 1 d . . . . .
H21 H 0.9813 0.3909 0.7768 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8961(2) 0.4469(5) 0.6681(2) 0.0268(9) Uani 1 1 d . . . . .
H22 H 0.8855 0.3793 0.6912 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9266(2) 0.7075(7) 0.4747(2) 0.0465(15) Uani 1 1 d . . . . .
H23A H 0.9649 0.7051 0.5145 0.056 Uiso 1 1 calc R U . . .
H23B H 0.9313 0.7821 0.4483 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9206(3) 0.5750(6) 0.4405(4) 0.073(2) Uani 1 1 d . . . . .
H24A H 0.8882 0.5923 0.3975 0.087 Uiso 1 1 calc R U . . .
H24B H 0.9603 0.5659 0.4356 0.087 Uiso 1 1 calc R U . . .
C25 C 0.9069(4) 0.4347(9) 0.4562(4) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.9333 0.3710 0.4447 0.096 Uiso 1 1 calc R U . . .
H25B H 0.9214 0.4299 0.5027 0.096 Uiso 1 1 calc R U . . .
C26 C 0.8466(4) 0.3849(7) 0.4298(3) 0.083(3) Uani 1 1 d . . . . .
H26A H 0.8374 0.3516 0.3866 0.099 Uiso 1 1 calc R U . . .
H26B H 0.8173 0.4600 0.4262 0.099 Uiso 1 1 calc R U . . .
C27 C 0.8362(5) 0.2733(10) 0.4668(5) 0.132(5) Uani 1 1 d . . . . .
H27A H 0.8013 0.2198 0.4360 0.158 Uiso 1 1 calc R U . . .
H27B H 0.8736 0.2147 0.4791 0.158 Uiso 1 1 calc R U . . .
C28 C 0.8246(6) 0.2803(13) 0.5176(7) 0.211(9) Uani 1 1 d . . . . .
H28A H 0.8636 0.3209 0.5488 0.254 Uiso 1 1 calc R U . . .
H28B H 0.8267 0.1833 0.5299 0.254 Uiso 1 1 calc R U . . .
C29 C 0.7828(3) 0.3286(8) 0.5366(3) 0.0616(18) Uani 1 1 d . . . . .
H29A H 0.7588 0.2481 0.5395 0.074 Uiso 1 1 calc R U . . .
H29B H 0.7539 0.3830 0.5006 0.074 Uiso 1 1 calc R U . . .
C30 C 0.7929(2) 0.4119(4) 0.5942(2) 0.0279(10) Uani 1 1 d . . . . .
H30A H 0.7579 0.4770 0.5841 0.033 Uiso 1 1 calc R U . . .
H30B H 0.7929 0.3510 0.6282 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2244(2) 0.4185(4) 0.2732(2) 0.0256(9) Uani 1 1 d . . . . .
C32 C 0.2213(2) 0.5529(4) 0.2479(2) 0.0274(9) Uani 1 1 d . . . . .
C33 C 0.1677(2) 0.5904(4) 0.1964(2) 0.0275(10) Uani 1 1 d . . . . .
H33 H 0.1666 0.6766 0.1773 0.033 Uiso 1 1 calc R U . . .
C34 C 0.11491(19) 0.5059(4) 0.1712(2) 0.0247(9) Uani 1 1 d . . . . .
C35 C 0.0588(2) 0.5451(5) 0.1189(2) 0.0329(10) Uani 1 1 d . . . . .
H35 H 0.0573 0.6297 0.0984 0.039 Uiso 1 1 calc R U . . .
C36 C 0.0075(2) 0.4627(5) 0.0978(2) 0.0363(11) Uani 1 1 d . . . . .
H36 H -0.0294 0.4909 0.0631 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0086(2) 0.3356(5) 0.1272(2) 0.0347(11) Uani 1 1 d . . . . .
H37 H -0.0277 0.2802 0.1126 0.042 Uiso 1 1 calc R U . . .
C38 C 0.0616(2) 0.2921(5) 0.1764(2) 0.0333(10) Uani 1 1 d . . . . .
H38 H 0.0622 0.2058 0.1951 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1157(2) 0.3754(4) 0.1994(2) 0.0291(10) Uani 1 1 d . . . . .
C40 C 0.1718(2) 0.3352(5) 0.2498(2) 0.0279(9) Uani 1 1 d . . . . .
H40 H 0.1738 0.2481 0.2684 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2796(2) 0.3640(4) 0.3246(2) 0.0268(9) Uani 1 1 d . . . . .
H41 H 0.2741 0.2858 0.3459 0.032 Uiso 1 1 calc R U . . .
C42 C 0.4812(2) 0.7223(4) 0.30037(19) 0.0272(9) Uani 1 1 d . . . . .
C43 C 0.4892(2) 0.5901(4) 0.3299(2) 0.0273(10) Uani 1 1 d . . . . .
C44 C 0.5452(2) 0.5243(5) 0.3459(2) 0.0291(10) Uani 1 1 d . . . . .
H44 H 0.5515 0.4387 0.3667 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5935(2) 0.5795(5) 0.3324(2) 0.0332(11) Uani 1 1 d . . . . .
C46 C 0.6535(2) 0.5131(6) 0.3512(2) 0.0401(12) Uani 1 1 d . . . . .
H46 H 0.6613 0.4297 0.3739 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6985(2) 0.5695(7) 0.3365(2) 0.0447(14) Uani 1 1 d . . . . .
H47 H 0.7373 0.5238 0.3487 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6893(2) 0.6933(6) 0.3038(2) 0.0418(12) Uani 1 1 d . . . . .
H48 H 0.7219 0.7309 0.2946 0.050 Uiso 1 1 calc R U . . .
C49 C 0.6332(2) 0.7603(6) 0.2850(2) 0.0401(12) Uani 1 1 d . . . . .
H49 H 0.6268 0.8435 0.2622 0.048 Uiso 1 1 calc R U . . .
C50 C 0.5848(2) 0.7053(5) 0.29960(19) 0.0284(10) Uani 1 1 d . . . . .
C51 C 0.5288(2) 0.7748(5) 0.28626(19) 0.0321(10) Uani 1 1 d . . . . .
H51 H 0.5232 0.8617 0.2667 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4299(2) 0.8106(4) 0.29217(19) 0.0269(9) Uani 1 1 d . . . . .
H52 H 0.4340 0.9026 0.2818 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3846(2) 0.3446(4) 0.3986(2) 0.0280(10) Uani 1 1 d . . . . .
H53A H 0.4154 0.3032 0.3848 0.034 Uiso 1 1 calc R U . . .
H53B H 0.3655 0.2702 0.4133 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4189(2) 0.4422(5) 0.4541(2) 0.0280(9) Uani 1 1 d . . . . .
H54A H 0.4480 0.4987 0.4433 0.034 Uiso 1 1 calc R U . . .
H54B H 0.4443 0.3869 0.4916 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3770(2) 0.5384(5) 0.4728(2) 0.0302(10) Uani 1 1 d . . . . .
H55A H 0.3395 0.5624 0.4345 0.036 Uiso 1 1 calc R U . . .
H55B H 0.3630 0.4900 0.5021 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4109(2) 0.6687(5) 0.5044(2) 0.0301(10) Uani 1 1 d . . . . .
H56A H 0.4529 0.6445 0.5364 0.036 Uiso 1 1 calc R U . . .
H56B H 0.3877 0.7120 0.5268 0.036 Uiso 1 1 calc R U . . .
C57 C 0.4181(2) 0.7729(5) 0.4583(2) 0.0294(10) Uani 1 1 d . . . . .
H57A H 0.4498 0.8412 0.4827 0.035 Uiso 1 1 calc R U . . .
H57B H 0.4334 0.7254 0.4297 0.035 Uiso 1 1 calc R U . . .
C58 C 0.3572(2) 0.8461(5) 0.4186(2) 0.0317(10) Uani 1 1 d . . . . .
H58A H 0.3430 0.8963 0.4474 0.038 Uiso 1 1 calc R U . . .
H58B H 0.3250 0.7770 0.3961 0.038 Uiso 1 1 calc R U . . .
C59 C 0.3617(2) 0.9466(5) 0.3699(2) 0.0332(11) Uani 1 1 d . . . . .
H59A H 0.3367 1.0283 0.3692 0.040 Uiso 1 1 calc R U . . .
H59B H 0.4057 0.9760 0.3846 0.040 Uiso 1 1 calc R U . . .
C60 C 0.3400(2) 0.8935(4) 0.3020(2) 0.0330(11) Uani 1 1 d . . . . .
H60A H 0.2962 0.8624 0.2869 0.040 Uiso 1 1 calc R U . . .
H60B H 0.3414 0.9689 0.2743 0.040 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(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
O1 Pt1 O2 174.64(14) . . ?
O1 Pt1 N1 91.53(15) . . ?
O2 Pt1 N1 88.33(14) . . ?
O1 Pt1 N2 89.44(14) . . ?
O2 Pt1 N2 91.60(14) . . ?
N1 Pt1 N2 170.27(16) . . ?
O4 Pt2 O3 174.05(13) . . ?
O4 Pt2 N4 91.69(14) . . ?
O3 Pt2 N4 88.66(14) . . ?
O4 Pt2 N3 89.76(14) . . ?
O3 Pt2 N3 90.93(14) . . ?
N4 Pt2 N3 170.00(15) . . ?
C10 O1 Pt1 124.1(3) . . ?
C13 O2 Pt1 124.4(3) . . ?
C32 O3 Pt2 122.2(3) . . ?
C43 O4 Pt2 125.1(3) . . ?
C11 N1 C23 117.8(4) . . ?
C11 N1 Pt1 123.6(3) . . ?
C23 N1 Pt1 117.8(3) . . ?
C22 N2 C30 117.2(4) . . ?
C22 N2 Pt1 124.7(3) . . ?
C30 N2 Pt1 117.2(3) . . ?
C41 N3 C53 116.7(4) . . ?
C41 N3 Pt2 124.7(3) . . ?
C53 N3 Pt2 117.9(3) . . ?
C52 N4 C60 117.4(4) . . ?
C52 N4 Pt2 123.7(3) . . ?
C60 N4 Pt2 118.1(3) . . ?
C2 C1 C10 119.7(5) . . ?
C2 C1 C11 117.0(5) . . ?
C10 C1 C11 123.1(4) . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C8 118.2(4) . . ?
C2 C3 C4 123.0(5) . . ?
C8 C3 C4 118.7(5) . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C3 119.5(5) . . ?
C9 C8 C7 121.5(5) . . ?
C3 C8 C7 119.1(4) . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
O1 C10 C9 117.8(4) . . ?
O1 C10 C1 124.0(4) . . ?
C9 C10 C1 118.2(4) . . ?
N1 C11 C1 127.4(4) . . ?
N1 C11 H11 116.3 . . ?
C1 C11 H11 116.3 . . ?
C21 C12 C13 119.6(4) . . ?
C21 C12 C22 116.9(4) . . ?
C13 C12 C22 123.4(4) . . ?
O2 C13 C14 118.0(4) . . ?
O2 C13 C12 123.4(4) . . ?
C14 C13 C12 118.4(4) . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C20 119.7(4) . . ?
C14 C15 C16 122.3(4) . . ?
C20 C15 C16 117.9(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C15 118.3(4) . . ?
C21 C20 C19 121.6(4) . . ?
C15 C20 C19 120.0(4) . . ?
C12 C21 C20 122.1(4) . . ?
C12 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N2 C22 C12 126.8(4) . . ?
N2 C22 H22 116.6 . . ?
C12 C22 H22 116.6 . . ?
N1 C23 C24 113.3(4) . . ?
N1 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N1 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 130.9(7) . . ?
C25 C24 H24A 104.5 . . ?
C23 C24 H24A 104.5 . . ?
C25 C24 H24B 104.5 . . ?
C23 C24 H24B 104.5 . . ?
H24A C24 H24B 105.7 . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25A 107.3 . . ?
C24 C25 H25A 107.3 . . ?
C26 C25 H25B 107.3 . . ?
C24 C25 H25B 107.3 . . ?
H25A C25 H25B 106.9 . . ?
C25 C26 C27 113.0(7) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 129.0(10) . . ?
C28 C27 H27A 105.0 . . ?
C26 C27 H27A 105.0 . . ?
C28 C27 H27B 105.0 . . ?
C26 C27 H27B 105.0 . . ?
H27A C27 H27B 105.9 . . ?
C27 C28 C29 140.8(16) . . ?
C27 C28 H28A 101.8 . . ?
C29 C28 H28A 101.8 . . ?
C27 C28 H28B 101.8 . . ?
C29 C28 H28B 101.8 . . ?
H28A C28 H28B 104.7 . . ?
C28 C29 C30 128.9(7) . . ?
C28 C29 H29A 105.1 . . ?
C30 C29 H29A 105.1 . . ?
C28 C29 H29B 105.1 . . ?
C30 C29 H29B 105.1 . . ?
H29A C29 H29B 105.9 . . ?
N2 C30 C29 112.1(4) . . ?
N2 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N2 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C40 C31 C32 119.5(4) . . ?
C40 C31 C41 116.9(4) . . ?
C32 C31 C41 123.5(4) . . ?
O3 C32 C33 118.9(4) . . ?
O3 C32 C31 122.8(4) . . ?
C33 C32 C31 118.3(4) . . ?
C32 C33 C34 122.5(4) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 122.9(4) . . ?
C33 C34 C39 119.6(4) . . ?
C35 C34 C39 117.5(4) . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.3(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 122.7(4) . . ?
C40 C39 C34 117.3(4) . . ?
C38 C39 C34 120.0(4) . . ?
C31 C40 C39 122.4(4) . . ?
C31 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
N3 C41 C31 125.4(4) . . ?
N3 C41 H41 117.3 . . ?
C31 C41 H41 117.3 . . ?
C51 C42 C52 117.4(4) . . ?
C51 C42 C43 119.0(4) . . ?
C52 C42 C43 123.1(4) . . ?
O4 C43 C44 118.3(4) . . ?
O4 C43 C42 123.3(4) . . ?
C44 C43 C42 118.4(4) . . ?
C43 C44 C45 122.1(4) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C50 120.1(4) . . ?
C44 C45 C46 122.4(5) . . ?
C50 C45 C46 117.5(5) . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 121.9(5) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C45 117.3(4) . . ?
C51 C50 C49 122.3(5) . . ?
C45 C50 C49 120.3(5) . . ?
C42 C51 C50 122.8(4) . . ?
C42 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
N4 C52 C42 127.6(4) . . ?
N4 C52 H52 116.2 . . ?
C42 C52 H52 116.2 . . ?
N3 C53 C54 113.2(3) . . ?
N3 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
N3 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 116.0(4) . . ?
C53 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C56 C55 C54 112.3(4) . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C57 114.1(4) . . ?
C55 C56 H56A 108.7 . . ?
C57 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
C57 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C56 112.8(4) . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 C59 114.4(4) . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C59 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C60 C59 C58 116.3(4) . . ?
C60 C59 H59A 108.2 . . ?
C58 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C58 C59 H59B 108.2 . . ?
H59A C59 H59B 107.4 . . ?
N4 C60 C59 112.3(4) . . ?
N4 C60 H60A 109.1 . . ?
C59 C60 H60A 109.1 . . ?
N4 C60 H60B 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.004(3) . ?
Pt1 O2 2.003(3) . ?
Pt1 N1 2.009(4) . ?
Pt1 N2 2.016(3) . ?
Pt2 O4 1.995(3) . ?
Pt2 O3 2.006(3) . ?
Pt2 N4 2.008(4) . ?
Pt2 N3 2.020(4) . ?
O1 C10 1.326(5) . ?
O2 C13 1.333(5) . ?
O3 C32 1.327(5) . ?
O4 C43 1.337(5) . ?
N1 C11 1.297(6) . ?
N1 C23 1.479(7) . ?
N2 C22 1.274(6) . ?
N2 C30 1.479(5) . ?
N3 C41 1.289(6) . ?
N3 C53 1.488(5) . ?
N4 C52 1.284(6) . ?
N4 C60 1.476(6) . ?
C1 C2 1.394(7) . ?
C1 C10 1.425(7) . ?
C1 C11 1.442(7) . ?
C2 C3 1.391(8) . ?
C2 H2 0.9500 . ?
C3 C8 1.421(7) . ?
C3 C4 1.430(7) . ?
C4 C5 1.360(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.428(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(6) . ?
C9 C10 1.391(7) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C12 C21 1.389(6) . ?
C12 C13 1.435(6) . ?
C12 C22 1.463(6) . ?
C13 C14 1.382(6) . ?
C14 C15 1.411(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.415(6) . ?
C15 C16 1.425(6) . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.500(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.492(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.383(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.473(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.316(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.317(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.500(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C40 1.393(6) . ?
C31 C32 1.432(6) . ?
C31 C41 1.457(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.405(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.430(6) . ?
C34 C39 1.436(6) . ?
C35 C36 1.366(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.417(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.418(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C51 1.388(6) . ?
C42 C52 1.433(6) . ?
C42 C43 1.442(6) . ?
C43 C44 1.374(6) . ?
C44 C45 1.403(7) . ?
C44 H44 0.9500 . ?
C45 C50 1.421(7) . ?
C45 C46 1.448(7) . ?
C46 C47 1.355(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.422(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.542(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.548(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.526(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.538(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.528(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.537(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.535(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
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
C10 C1 C2 C3 1.5(7) . . . . ?
C11 C1 C2 C3 176.8(4) . . . . ?
C1 C2 C3 C8 -0.5(7) . . . . ?
C1 C2 C3 C4 -178.1(4) . . . . ?
C2 C3 C4 C5 179.2(5) . . . . ?
C8 C3 C4 C5 1.6(7) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
C2 C3 C8 C9 -0.4(6) . . . . ?
C4 C3 C8 C9 177.4(4) . . . . ?
C2 C3 C8 C7 -179.6(4) . . . . ?
C4 C3 C8 C7 -1.8(6) . . . . ?
C6 C7 C8 C9 -178.6(4) . . . . ?
C6 C7 C8 C3 0.6(7) . . . . ?
C3 C8 C9 C10 0.2(6) . . . . ?
C7 C8 C9 C10 179.3(4) . . . . ?
Pt1 O1 C10 C9 -159.8(3) . . . . ?
Pt1 O1 C10 C1 23.0(6) . . . . ?
C8 C9 C10 O1 -176.6(4) . . . . ?
C8 C9 C10 C1 0.9(6) . . . . ?
C2 C1 C10 O1 175.6(4) . . . . ?
C11 C1 C10 O1 0.6(7) . . . . ?
C2 C1 C10 C9 -1.7(6) . . . . ?
C11 C1 C10 C9 -176.7(4) . . . . ?
C23 N1 C11 C1 170.0(5) . . . . ?
Pt1 N1 C11 C1 0.4(7) . . . . ?
C2 C1 C11 N1 171.3(5) . . . . ?
C10 C1 C11 N1 -13.6(8) . . . . ?
Pt1 O2 C13 C14 -161.2(3) . . . . ?
Pt1 O2 C13 C12 23.0(6) . . . . ?
C21 C12 C13 O2 173.7(4) . . . . ?
C22 C12 C13 O2 -0.7(7) . . . . ?
C21 C12 C13 C14 -2.1(6) . . . . ?
C22 C12 C13 C14 -176.6(4) . . . . ?
O2 C13 C14 C15 -175.6(4) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 C20 1.4(7) . . . . ?
C13 C14 C15 C16 178.8(4) . . . . ?
C14 C15 C16 C17 -176.6(4) . . . . ?
C20 C15 C16 C17 0.9(7) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C19 -1.0(8) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C14 C15 C20 C21 -1.7(6) . . . . ?
C16 C15 C20 C21 -179.2(4) . . . . ?
C14 C15 C20 C19 176.6(4) . . . . ?
C16 C15 C20 C19 -0.9(6) . . . . ?
C18 C19 C20 C21 178.3(5) . . . . ?
C18 C19 C20 C15 0.1(7) . . . . ?
C13 C12 C21 C20 1.8(7) . . . . ?
C22 C12 C21 C20 176.6(4) . . . . ?
C15 C20 C21 C12 0.1(7) . . . . ?
C19 C20 C21 C12 -178.2(4) . . . . ?
C30 N2 C22 C12 170.6(4) . . . . ?
Pt1 N2 C22 C12 1.7(6) . . . . ?
C21 C12 C22 N2 172.5(4) . . . . ?
C13 C12 C22 N2 -12.9(7) . . . . ?
C11 N1 C23 C24 -98.4(6) . . . . ?
Pt1 N1 C23 C24 71.8(5) . . . . ?
N1 C23 C24 C25 -52.5(10) . . . . ?
C23 C24 C25 C26 96.1(11) . . . . ?
C24 C25 C26 C27 -157.5(7) . . . . ?
C25 C26 C27 C28 81.3(15) . . . . ?
C26 C27 C28 C29 61(2) . . . . ?
C27 C28 C29 C30 -131.3(13) . . . . ?
C22 N2 C30 C29 -108.0(5) . . . . ?
Pt1 N2 C30 C29 61.8(5) . . . . ?
C28 C29 C30 N2 24.3(13) . . . . ?
Pt2 O3 C32 C33 -147.8(3) . . . . ?
Pt2 O3 C32 C31 34.6(6) . . . . ?
C40 C31 C32 O3 171.2(4) . . . . ?
C41 C31 C32 O3 -6.4(7) . . . . ?
C40 C31 C32 C33 -6.5(7) . . . . ?
C41 C31 C32 C33 176.0(4) . . . . ?
O3 C32 C33 C34 -172.9(4) . . . . ?
C31 C32 C33 C34 4.9(7) . . . . ?
C32 C33 C34 C35 178.5(4) . . . . ?
C32 C33 C34 C39 0.2(7) . . . . ?
C33 C34 C35 C36 -176.7(5) . . . . ?
C39 C34 C35 C36 1.7(7) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C35 C36 C37 C38 -1.3(7) . . . . ?
C36 C37 C38 C39 1.5(7) . . . . ?
C37 C38 C39 C40 -179.5(4) . . . . ?
C37 C38 C39 C34 0.0(7) . . . . ?
C33 C34 C39 C40 -3.6(6) . . . . ?
C35 C34 C39 C40 178.0(4) . . . . ?
C33 C34 C39 C38 176.9(4) . . . . ?
C35 C34 C39 C38 -1.6(6) . . . . ?
C32 C31 C40 C39 3.2(7) . . . . ?
C41 C31 C40 C39 -179.1(4) . . . . ?
C38 C39 C40 C31 -178.6(4) . . . . ?
C34 C39 C40 C31 1.9(6) . . . . ?
C53 N3 C41 C31 177.8(4) . . . . ?
Pt2 N3 C41 C31 7.7(6) . . . . ?
C40 C31 C41 N3 165.4(4) . . . . ?
C32 C31 C41 N3 -17.0(7) . . . . ?
Pt2 O4 C43 C44 -169.2(3) . . . . ?
Pt2 O4 C43 C42 12.9(6) . . . . ?
C51 C42 C43 O4 -178.7(4) . . . . ?
C52 C42 C43 O4 9.6(7) . . . . ?
C51 C42 C43 C44 3.3(6) . . . . ?
C52 C42 C43 C44 -168.3(4) . . . . ?
O4 C43 C44 C45 179.7(4) . . . . ?
C42 C43 C44 C45 -2.2(6) . . . . ?
C43 C44 C45 C50 -1.9(7) . . . . ?
C43 C44 C45 C46 177.7(4) . . . . ?
C44 C45 C46 C47 179.2(5) . . . . ?
C50 C45 C46 C47 -1.2(7) . . . . ?
C45 C46 C47 C48 0.9(8) . . . . ?
C46 C47 C48 C49 -0.8(8) . . . . ?
C47 C48 C49 C50 1.0(7) . . . . ?
C44 C45 C50 C51 4.9(6) . . . . ?
C46 C45 C50 C51 -174.7(4) . . . . ?
C44 C45 C50 C49 -179.0(4) . . . . ?
C46 C45 C50 C49 1.4(6) . . . . ?
C48 C49 C50 C51 174.6(4) . . . . ?
C48 C49 C50 C45 -1.4(7) . . . . ?
C52 C42 C51 C50 171.9(4) . . . . ?
C43 C42 C51 C50 -0.2(6) . . . . ?
C45 C50 C51 C42 -3.9(6) . . . . ?
C49 C50 C51 C42 -179.9(4) . . . . ?
C60 N4 C52 C42 165.4(4) . . . . ?
Pt2 N4 C52 C42 -4.0(6) . . . . ?
C51 C42 C52 N4 173.5(4) . . . . ?
C43 C42 C52 N4 -14.7(7) . . . . ?
C41 N3 C53 C54 -123.2(4) . . . . ?
Pt2 N3 C53 C54 47.6(5) . . . . ?
N3 C53 C54 C55 46.4(5) . . . . ?
C53 C54 C55 C56 -153.9(4) . . . . ?
C54 C55 C56 C57 75.7(5) . . . . ?
C55 C56 C57 C58 74.2(5) . . . . ?
C56 C57 C58 C59 -177.5(4) . . . . ?
C57 C58 C59 C60 97.7(5) . . . . ?
C52 N4 C60 C59 -83.6(5) . . . . ?
Pt2 N4 C60 C59 86.4(4) . . . . ?
C58 C59 C60 N4 -64.0(6) . . . . ?
