# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2034335'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H30 N2 O2 Pt'
_chemical_formula_moiety         'C30 H30 N2 O2 Pt'
_chemical_formula_weight         645.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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
#------------------------------------------------------------------------------
_cell_length_a                   23.5014(9)
_cell_length_b                   9.8169(2)
_cell_length_c                   23.2015(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.215(4)
_cell_angle_gamma                90.0000
_cell_volume                     4881.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29393
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      29.32
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544.00
_exptl_absorpt_coefficient_mu    5.756
_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_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_T_max  0.750

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            31497
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10738
_reflns_number_gt                9270
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0826
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10738
_refine_ls_number_parameters     631
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0546P)²+4.4439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.66
_refine_diff_density_min         -1.91
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PILATUS710
_database_code_depnum_ccdc_archive 'CCDC 2034337'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H38 N2 O2 Pt'
_chemical_formula_moiety         'C34 H38 N2 O2 Pt'
_chemical_formula_weight         701.78
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.2992(17)
_cell_length_b                   14.0011(17)
_cell_length_c                   17.392(2)
_cell_angle_alpha                98.406(3)
_cell_angle_beta                 90.129(3)
_cell_angle_gamma                97.707(3)
_cell_volume                     3173.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5763
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400.00
_exptl_absorpt_coefficient_mu    4.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.801

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            59424
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14560
_reflns_number_gt                11106
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1059
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14560
_refine_ls_number_parameters     703
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0372P)²+16.6566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         2.80
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.35484(2) 0.66669(2) 1.02748(2) 0.02324(7) Uani 1 1 d . . . . .
PT2 Pt 0.19015(2) 0.45069(2) 0.34054(2) 0.02556(7) Uani 1 1 d . . . . .
O1 O 0.3383(3) 0.5773(3) 0.9267(3) 0.0313(10) Uani 1 1 d . . . . .
O2 O 0.3704(3) 0.7512(3) 1.1296(2) 0.0290(10) Uani 1 1 d . . . . .
O4 O 0.1688(4) 0.3272(3) 0.2655(3) 0.0340(11) Uani 1 1 d . . . . .
O6 O 0.2071(4) 0.5771(3) 0.4118(3) 0.0415(12) Uani 1 1 d . . . . .
N3 N 0.2077(4) 0.6869(4) 1.0282(3) 0.0251(11) Uani 1 1 d . . . . .
N7 N 0.2570(4) 0.5268(4) 0.2608(3) 0.0286(12) Uani 1 1 d . . . . .
N8 N 0.5035(4) 0.6529(4) 1.0236(3) 0.0239(11) Uani 1 1 d . . . . .
N14 N 0.1294(4) 0.3758(4) 0.4234(3) 0.0261(11) Uani 1 1 d . . . . .
C5 C 0.1397(5) 0.6371(5) 0.9798(4) 0.0294(14) Uani 1 1 d . . . . .
H5 H 0.073906 0.651916 0.986268 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2495(4) 0.5406(4) 0.8945(4) 0.0256(14) Uani 1 1 d . . . . .
C10 C 0.1076(5) 0.4173(5) 0.4915(4) 0.0281(14) Uani 1 1 d . . . . .
H10 H 0.073747 0.376201 0.523328 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2551(5) 0.4694(5) 0.8252(4) 0.0270(13) Uani 1 1 d . . . . .
H11 H 0.318255 0.455261 0.807729 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2506(5) 0.4960(5) 0.1865(4) 0.0301(14) Uani 1 1 d . . . . .
H13 H 0.284136 0.536889 0.154368 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5459(5) 0.6080(4) 0.9506(4) 0.0269(13) Uani 1 1 d . . . . .
H15A H 0.504706 0.546355 0.931770 0.032 Uiso 1 1 calc R U . . .
H15B H 0.614094 0.594900 0.960747 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5677(5) 0.6884(4) 1.0797(4) 0.0267(13) Uani 1 1 d . . . . .
H16 H 0.633809 0.674534 1.072390 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1286(4) 0.5185(5) 0.5249(4) 0.0267(13) Uani 1 1 d . . . . .
C18 C 0.4544(5) 0.7786(5) 1.1710(5) 0.0354(17) Uani 1 1 d . . . . .
C19 C 0.1740(5) 0.7683(5) 1.0822(4) 0.0300(14) Uani 1 1 d . . . . .
H19A H 0.189056 0.760045 1.135200 0.036 Uiso 1 1 calc R U . . .
H19B H 0.101098 0.765710 1.076559 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1790(5) 0.5918(5) 0.4844(4) 0.0317(15) Uani 1 1 d . . . . .
C21 C 0.2290(5) 0.8845(5) 0.9823(4) 0.0289(14) Uani 1 1 d . . . . .
H21A H 0.262172 0.834329 0.952067 0.035 Uiso 1 1 calc R U . . .
H21B H 0.160434 0.879789 0.961643 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1668(5) 0.4215(5) 0.7842(4) 0.0280(14) Uani 1 1 d . . . . .
C23 C 0.2253(5) 0.8679(5) 1.0673(4) 0.0282(14) Uani 1 1 d . . . . .
H23A H 0.190035 0.917442 1.096284 0.034 Uiso 1 1 calc R U . . .
H23B H 0.294281 0.877323 1.087992 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1855(5) 0.3927(5) 0.0678(4) 0.0276(14) Uani 1 1 d . . . . .
H24 H 0.207885 0.445365 0.042424 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3207(5) 0.6208(5) 0.2838(4) 0.0345(15) Uani 1 1 d . . . . .
H25A H 0.278981 0.666762 0.310000 0.041 Uiso 1 1 calc R U . . .
H25B H 0.346262 0.645585 0.237337 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1960(5) 0.4037(5) 0.1484(4) 0.0286(14) Uani 1 1 d . . . . .
C27 C 0.5493(5) 0.7469(4) 1.1522(4) 0.0249(13) Uani 1 1 d . . . . .
C28 C 0.2073(6) 0.2241(5) 0.4027(4) 0.0355(16) Uani 1 1 d . . . . .
H28A H 0.244228 0.243558 0.358194 0.043 Uiso 1 1 calc R U . . .
H28B H 0.190872 0.153673 0.393422 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3724(6) 0.2032(6) 0.4699(5) 0.0468(19) Uani 1 1 d . . . . .
H29A H 0.409155 0.221708 0.519213 0.056 Uiso 1 1 calc R U . . .
H29B H 0.351946 0.133266 0.463594 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1618(5) 0.3258(5) 0.1892(4) 0.0311(15) Uani 1 1 d . . . . .
C31 C 0.2765(6) 0.2527(5) 0.4747(4) 0.0396(17) Uani 1 1 d . . . . .
H31A H 0.296047 0.322747 0.482501 0.048 Uiso 1 1 calc R U . . .
H31B H 0.238746 0.236138 0.519705 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1540(5) 0.5610(4) 0.9168(4) 0.0289(14) Uani 1 1 d . . . . .
C33 C 0.0671(5) 0.5120(5) 0.8769(4) 0.0327(15) Uani 1 1 d . . . . .
H33 H 0.004149 0.526301 0.894656 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4769(5) 0.5370(6) 0.3094(4) 0.0381(16) Uani 1 1 d . . . . .
H34A H 0.507062 0.549352 0.260516 0.046 Uiso 1 1 calc R U . . .
H34B H 0.434987 0.474001 0.300670 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5487(5) 0.6751(5) 0.8879(4) 0.0286(14) Uani 1 1 d . . . . .
H35A H 0.576637 0.643183 0.841055 0.034 Uiso 1 1 calc R U . . .
H35B H 0.479733 0.684125 0.875632 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2865(5) 0.9845(5) 0.9747(4) 0.0299(14) Uani 1 1 d . . . . .
H36A H 0.249678 1.033903 1.002054 0.036 Uiso 1 1 calc R U . . .
H36B H 0.352280 0.990674 1.000597 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1425(5) 0.3053(5) 0.0240(4) 0.0277(14) Uani 1 1 d . . . . .
C38 C 0.2007(6) 0.6867(5) 0.5243(4) 0.0373(16) Uani 1 1 d . . . . .
H38 H 0.234765 0.734768 0.498605 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1352(5) 0.2924(5) -0.0587(4) 0.0303(14) Uani 1 1 d . . . . .
H39 H 0.156620 0.344748 -0.084726 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6282(5) 0.8444(5) 1.2713(4) 0.0303(14) Uani 1 1 d . . . . .
C41 C 0.1209(5) 0.6383(5) 0.6408(4) 0.0305(14) Uani 1 1 d . . . . .
C42 C 0.1729(5) 0.7124(5) 0.6019(4) 0.0358(16) Uani 1 1 d . . . . .
C43 C 0.5338(5) 0.8780(5) 1.2911(4) 0.0332(15) Uani 1 1 d . . . . .
C44 C 0.4113(5) 0.6158(5) 0.3377(4) 0.0363(16) Uani 1 1 d . . . . .
H44A H 0.453894 0.678455 0.344439 0.044 Uiso 1 1 calc R U . . .
H44B H 0.385618 0.604975 0.388318 0.044 Uiso 1 1 calc R U . . .
C45 C 0.1141(6) 0.7574(6) 0.7564(4) 0.0437(18) Uani 1 1 d . . . . .
H45 H 0.096001 0.773124 0.807833 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1706(5) 0.3512(5) 0.7166(4) 0.0310(14) Uani 1 1 d . . . . .
H46 H 0.233130 0.337843 0.697223 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6105(5) 0.7742(4) 0.9112(4) 0.0267(13) Uani 1 1 d . . . . .
H47A H 0.677233 0.765278 0.929236 0.032 Uiso 1 1 calc R U . . .
H47B H 0.578012 0.809316 0.954276 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1002(5) 0.5430(5) 0.6006(4) 0.0322(15) Uani 1 1 d . . . . .
H48 H 0.066140 0.494713 0.626046 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4501(5) 0.8444(5) 1.2392(4) 0.0299(14) Uani 1 1 d . . . . .
H49 H 0.388740 0.867435 1.251152 0.036 Uiso 1 1 calc R U . . .
C50 C 0.4670(5) 0.9271(5) 0.8733(4) 0.0313(14) Uani 1 1 d . . . . .
H50A H 0.505675 0.991534 0.884920 0.038 Uiso 1 1 calc R U . . .
H50B H 0.459693 0.899458 0.921306 0.038 Uiso 1 1 calc R U . . .
C51 C 0.6135(6) 0.9770(5) 1.4065(4) 0.0416(17) Uani 1 1 d . . . . .
H51 H 0.608911 1.020570 1.451721 0.050 Uiso 1 1 calc R U . . .
C52 C 0.1652(6) 0.8306(6) 0.7167(5) 0.0450(19) Uani 1 1 d . . . . .
H52 H 0.178544 0.894513 0.741707 0.054 Uiso 1 1 calc R U . . .
C53 C -0.0191(5) 0.3906(5) 0.7708(5) 0.0427(18) Uani 1 1 d . . . . .
H53 H -0.082414 0.404194 0.788223 0.051 Uiso 1 1 calc R U . . .
C54 C 0.0916(5) 0.6645(6) 0.7195(4) 0.0370(16) Uani 1 1 d . . . . .
H54 H 0.056807 0.617350 0.745709 0.044 Uiso 1 1 calc R U . . .
C55 C 0.3625(5) 0.9353(5) 0.8410(4) 0.0322(15) Uani 1 1 d . . . . .
H55A H 0.322822 0.871106 0.833577 0.039 Uiso 1 1 calc R U . . .
H55B H 0.370496 0.956165 0.790283 0.039 Uiso 1 1 calc R U . . .
C56 C 0.5294(6) 0.9459(5) 1.3581(4) 0.0390(17) Uani 1 1 d . . . . .
H56 H 0.468945 0.970581 1.370186 0.047 Uiso 1 1 calc R U . . .
C57 C 0.0705(5) 0.4415(5) 0.8106(4) 0.0329(15) Uani 1 1 d . . . . .
C58 C 0.1084(5) 0.2249(5) 0.0629(4) 0.0270(13) Uani 1 1 d . . . . .
C59 C 0.0976(5) 0.2047(5) -0.1003(4) 0.0346(16) Uani 1 1 d . . . . .
H59 H 0.093752 0.197419 -0.154320 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7064(6) 0.9423(5) 1.3870(5) 0.0431(18) Uani 1 1 d . . . . .
H60 H 0.763091 0.963543 1.419507 0.052 Uiso 1 1 calc R U . . .
C61 C 0.5237(5) 0.8633(5) 0.8154(4) 0.0313(14) Uani 1 1 d . . . . .
H61A H 0.538665 0.896597 0.770743 0.038 Uiso 1 1 calc R U . . .
H61B H 0.478982 0.803545 0.797438 0.038 Uiso 1 1 calc R U . . .
C62 C 0.0683(5) 0.1340(5) 0.0177(4) 0.0372(16) Uani 1 1 d . . . . .
H62 H 0.044760 0.080896 0.042306 0.045 Uiso 1 1 calc R U . . .
C63 C 0.6231(5) 0.8363(5) 0.8453(4) 0.0284(14) Uani 1 1 d . . . . .
H63A H 0.668132 0.895803 0.863388 0.034 Uiso 1 1 calc R U . . .
H63B H 0.655502 0.800949 0.802211 0.034 Uiso 1 1 calc R U . . .
C64 C 0.6327(5) 0.7787(5) 1.2016(4) 0.0297(14) Uani 1 1 d . . . . .
H64 H 0.694048 0.756202 1.188523 0.036 Uiso 1 1 calc R U . . .
C65 C 0.3031(6) 1.0056(5) 0.8918(4) 0.0344(15) Uani 1 1 d . . . . .
H65A H 0.338883 1.071076 0.893985 0.041 Uiso 1 1 calc R U . . .
H65B H 0.237373 1.004218 0.867093 0.041 Uiso 1 1 calc R U . . .
C66 C 0.0644(5) 0.1253(5) -0.0614(4) 0.0329(15) Uani 1 1 d . . . . .
H66 H 0.039373 0.065551 -0.090255 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1173(5) 0.2374(5) 0.1452(4) 0.0311(15) Uani 1 1 d . . . . .
H67 H 0.092927 0.185597 0.171026 0.037 Uiso 1 1 calc R U . . .
C68 C 0.7140(6) 0.8775(5) 1.3205(4) 0.0365(16) Uani 1 1 d . . . . .
H68 H 0.775733 0.855456 1.308043 0.044 Uiso 1 1 calc R U . . .
C69 C 0.5605(6) 0.5357(6) 0.3693(5) 0.0428(18) Uani 1 1 d . . . . .
H69A H 0.606621 0.595980 0.372272 0.051 Uiso 1 1 calc R U . . .
H69B H 0.529746 0.534469 0.419771 0.051 Uiso 1 1 calc R U . . .
C70 C 0.0835(6) 0.3033(5) 0.6799(4) 0.0419(18) Uani 1 1 d . . . . .
H70 H 0.087461 0.257263 0.636038 0.050 Uiso 1 1 calc R U . . .
C71 C -0.0127(6) 0.3226(5) 0.7075(5) 0.0437(19) Uani 1 1 d . . . . .
H71 H -0.071451 0.288759 0.682425 0.052 Uiso 1 1 calc R U . . .
C72 C 0.1948(6) 0.8077(6) 0.6420(5) 0.0426(18) Uani 1 1 d . . . . .
H72 H 0.230084 0.856011 0.617237 0.051 Uiso 1 1 calc R U . . .
C73 C 0.5610(6) 0.3506(5) 0.3473(4) 0.0372(16) Uani 1 1 d . . . . .
H73A H 0.517837 0.340678 0.300992 0.045 Uiso 1 1 calc R U . . .
H73B H 0.607961 0.302799 0.339751 0.045 Uiso 1 1 calc R U . . .
C74 C 0.4961(6) 0.3308(6) 0.4146(5) 0.0467(19) Uani 1 1 d . . . . .
H74A H 0.444361 0.373875 0.419543 0.056 Uiso 1 1 calc R U . . .
H74B H 0.537527 0.344958 0.461871 0.056 Uiso 1 1 calc R U . . .
C75 C 0.4447(7) 0.2251(6) 0.4057(5) 0.053(2) Uani 1 1 d . . . . .
H75A H 0.407673 0.209900 0.356381 0.064 Uiso 1 1 calc R U . . .
H75B H 0.496863 0.182633 0.404090 0.064 Uiso 1 1 calc R U . . .
C76 C 0.1089(5) 0.2688(4) 0.4080(4) 0.0302(14) Uani 1 1 d . . . . .
H76A H 0.070247 0.248757 0.359630 0.036 Uiso 1 1 calc R U . . .
H76B H 0.068461 0.245135 0.449415 0.036 Uiso 1 1 calc R U . . .
C77 C 0.6219(6) 0.4513(6) 0.3539(5) 0.047(2) Uani 1 1 d . . . . .
H77A H 0.658238 0.456244 0.306068 0.056 Uiso 1 1 calc R U . . .
H77B H 0.672062 0.457871 0.395613 0.056 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.978(4) . ?
PT1 O1 1.992(4) . ?
PT1 N8 2.012(5) . ?
PT1 N3 2.014(5) . ?
PT2 O6 1.992(5) . ?
PT2 O4 1.994(5) . ?
PT2 N7 2.008(5) . ?
PT2 N14 2.012(5) . ?
O1 C9 1.313(7) . ?
O2 C18 1.310(8) . ?
O4 C30 1.327(8) . ?
O6 C20 1.312(8) . ?
N3 C5 1.292(8) . ?
N3 C19 1.485(8) . ?
N7 C13 1.300(8) . ?
N7 C25 1.468(9) . ?
N8 C16 1.292(8) . ?
N8 C15 1.480(8) . ?
N14 C10 1.293(8) . ?
N14 C76 1.471(8) . ?
C5 C32 1.443(9) . ?
C5 H5 0.9300 . ?
C9 C32 1.384(9) . ?
C9 C11 1.456(9) . ?
C10 C17 1.441(9) . ?
C10 H10 0.9300 . ?
C11 C22 1.408(9) . ?
C11 H11 0.9300 . ?
C13 C26 1.460(10) . ?
C13 H13 0.9300 . ?
C15 C35 1.538(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C27 1.439(9) . ?
C16 H16 0.9300 . ?
C17 C48 1.378(9) . ?
C17 C20 1.424(9) . ?
C18 C49 1.397(10) . ?
C18 C27 1.417(9) . ?
C19 C23 1.526(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C38 1.399(10) . ?
C21 C36 1.526(9) . ?
C21 C23 1.530(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C57 1.411(10) . ?
C22 C46 1.425(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C37 1.394(10) . ?
C24 C26 1.391(9) . ?
C24 H24 0.9300 . ?
C25 C44 1.540(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.413(9) . ?
C27 C64 1.385(9) . ?
C28 C76 1.522(10) . ?
C28 C31 1.526(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C75 1.515(11) . ?
C29 C31 1.527(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C67 1.413(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.390(9) . ?
C33 C57 1.408(10) . ?
C33 H33 0.9300 . ?
C34 C44 1.523(10) . ?
C34 C69 1.525(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C47 1.515(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C65 1.524(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C58 1.421(9) . ?
C37 C39 1.425(9) . ?
C38 C42 1.407(10) . ?
C38 H38 0.9300 . ?
C39 C59 1.362(10) . ?
C39 H39 0.9300 . ?
C40 C68 1.410(10) . ?
C40 C64 1.417(10) . ?
C40 C43 1.425(10) . ?
C41 C48 1.404(10) . ?
C41 C42 1.424(10) . ?
C41 C54 1.434(10) . ?
C42 C72 1.406(10) . ?
C43 C56 1.398(10) . ?
C43 C49 1.416(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C54 1.357(11) . ?
C45 C52 1.417(12) . ?
C45 H45 0.9300 . ?
C46 C70 1.365(10) . ?
C46 H46 0.9300 . ?
C47 C63 1.533(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C61 1.518(9) . ?
C50 C55 1.523(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C56 1.381(11) . ?
C51 C60 1.412(11) . ?
C51 H51 0.9300 . ?
C52 C72 1.363(11) . ?
C52 H52 0.9300 . ?
C53 C71 1.356(11) . ?
C53 C57 1.425(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C65 1.527(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56 0.9300 . ?
C58 C67 1.419(9) . ?
C58 C62 1.430(10) . ?
C59 C66 1.407(9) . ?
C59 H59 0.9300 . ?
C60 C68 1.374(10) . ?
C60 H60 0.9300 . ?
C61 C63 1.533(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C66 1.364(10) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C77 1.517(11) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.413(11) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.493(10) . ?
C73 C77 1.517(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.530(12) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?

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
O2 PT1 O1 177.91(18) . . ?
O2 PT1 N8 92.8(2) . . ?
O1 PT1 N8 87.2(2) . . ?
O2 PT1 N3 87.3(2) . . ?
O1 PT1 N3 92.8(2) . . ?
N8 PT1 N3 176.8(2) . . ?
O6 PT2 O4 177.00(19) . . ?
O6 PT2 N7 85.9(2) . . ?
O4 PT2 N7 92.7(2) . . ?
O6 PT2 N14 93.0(2) . . ?
O4 PT2 N14 88.6(2) . . ?
N7 PT2 N14 177.3(2) . . ?
C9 O1 PT1 123.2(4) . . ?
C18 O2 PT1 126.7(4) . . ?
C30 O4 PT2 122.7(4) . . ?
C20 O6 PT2 126.8(4) . . ?
C5 N3 C19 116.2(5) . . ?
C5 N3 PT1 123.7(4) . . ?
C19 N3 PT1 119.9(4) . . ?
C13 N7 C25 115.3(5) . . ?
C13 N7 PT2 123.4(5) . . ?
C25 N7 PT2 121.2(4) . . ?
C16 N8 C15 116.5(5) . . ?
C16 N8 PT1 123.8(4) . . ?
C15 N8 PT1 119.5(4) . . ?
C10 N14 C76 117.0(5) . . ?
C10 N14 PT2 123.0(4) . . ?
C76 N14 PT2 120.1(4) . . ?
N3 C5 C32 127.6(6) . . ?
N3 C5 H5 116.2 . . ?
C32 C5 H5 116.2 . . ?
O1 C9 C32 129.1(6) . . ?
O1 C9 C11 113.8(5) . . ?
C32 C9 C11 117.1(6) . . ?
N14 C10 C17 128.9(6) . . ?
N14 C10 H10 115.6 . . ?
C17 C10 H10 115.6 . . ?
C22 C11 C9 121.3(6) . . ?
C22 C11 H11 119.4 . . ?
C9 C11 H11 119.4 . . ?
N7 C13 C26 126.6(6) . . ?
N7 C13 H13 116.7 . . ?
C26 C13 H13 116.7 . . ?
N8 C15 C35 111.2(5) . . ?
N8 C15 H15A 109.4 . . ?
C35 C15 H15A 109.4 . . ?
N8 C15 H15B 109.4 . . ?
C35 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N8 C16 C27 127.8(6) . . ?
N8 C16 H16 116.1 . . ?
C27 C16 H16 116.1 . . ?
C48 C17 C20 119.7(6) . . ?
C48 C17 C10 117.0(6) . . ?
C20 C17 C10 123.3(6) . . ?
O2 C18 C49 117.4(6) . . ?
O2 C18 C27 125.2(7) . . ?
C49 C18 C27 117.4(6) . . ?
N3 C19 C23 112.6(5) . . ?
N3 C19 H19A 109.1 . . ?
C23 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C23 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O6 C20 C38 117.1(6) . . ?
O6 C20 C17 124.8(6) . . ?
C38 C20 C17 118.2(6) . . ?
C36 C21 C23 111.0(5) . . ?
C36 C21 H21A 109.4 . . ?
C23 C21 H21A 109.4 . . ?
C36 C21 H21B 109.4 . . ?
C23 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C11 C22 C57 119.9(6) . . ?
C11 C22 C46 122.2(6) . . ?
C57 C22 C46 117.9(6) . . ?
C21 C23 C19 116.0(5) . . ?
C21 C23 H23A 108.3 . . ?
C19 C23 H23A 108.3 . . ?
C21 C23 H23B 108.3 . . ?
C19 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C37 C24 C26 122.1(6) . . ?
C37 C24 H24 118.9 . . ?
C26 C24 H24 118.9 . . ?
N7 C25 C44 114.0(5) . . ?
N7 C25 H25A 108.8 . . ?
C44 C25 H25A 108.8 . . ?
N7 C25 H25B 108.8 . . ?
C44 C25 H25B 108.8 . . ?
H25A C25 H25B 107.6 . . ?
C24 C26 C30 120.7(6) . . ?
C24 C26 C13 116.5(6) . . ?
C30 C26 C13 122.6(6) . . ?
C64 C27 C18 120.2(6) . . ?
C64 C27 C16 116.3(6) . . ?
C18 C27 C16 123.4(6) . . ?
C76 C28 C31 114.4(6) . . ?
C76 C28 H28A 108.7 . . ?
C31 C28 H28A 108.7 . . ?
C76 C28 H28B 108.7 . . ?
C31 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C75 C29 C31 116.7(6) . . ?
C75 C29 H29A 108.1 . . ?
C31 C29 H29A 108.1 . . ?
C75 C29 H29B 108.1 . . ?
C31 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
O4 C30 C26 126.1(6) . . ?
O4 C30 C67 116.4(6) . . ?
C26 C30 C67 117.5(6) . . ?
C29 C31 C28 113.7(6) . . ?
C29 C31 H31A 108.8 . . ?
C28 C31 H31A 108.8 . . ?
C29 C31 H31B 108.8 . . ?
C28 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C9 C32 C33 121.2(6) . . ?
C9 C32 C5 121.9(6) . . ?
C33 C32 C5 116.8(6) . . ?
C32 C33 C57 122.7(6) . . ?
C32 C33 H33 118.6 . . ?
C57 C33 H33 118.6 . . ?
C44 C34 C69 110.4(6) . . ?
C44 C34 H34A 109.6 . . ?
C69 C34 H34A 109.6 . . ?
C44 C34 H34B 109.6 . . ?
C69 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C47 C35 C15 114.1(5) . . ?
C47 C35 H35A 108.7 . . ?
C15 C35 H35A 108.7 . . ?
C47 C35 H35B 108.7 . . ?
C15 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C65 C36 C21 115.6(6) . . ?
C65 C36 H36A 108.4 . . ?
C21 C36 H36A 108.4 . . ?
C65 C36 H36B 108.4 . . ?
C21 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
C24 C37 C58 118.9(6) . . ?
C24 C37 C39 122.4(6) . . ?
C58 C37 C39 118.7(6) . . ?
C20 C38 C42 122.6(7) . . ?
C20 C38 H38 118.7 . . ?
C42 C38 H38 118.7 . . ?
C59 C39 C37 121.2(6) . . ?
C59 C39 H39 119.4 . . ?
C37 C39 H39 119.4 . . ?
C68 C40 C64 122.0(6) . . ?
C68 C40 C43 119.7(7) . . ?
C64 C40 C43 118.3(6) . . ?
C48 C41 C42 118.8(6) . . ?
C48 C41 C54 122.8(6) . . ?
C42 C41 C54 118.3(6) . . ?
C72 C42 C38 122.6(7) . . ?
C72 C42 C41 119.1(7) . . ?
C38 C42 C41 118.3(7) . . ?
C56 C43 C49 123.3(7) . . ?
C56 C43 C40 118.8(7) . . ?
C49 C43 C40 117.8(6) . . ?
C34 C44 C25 115.2(6) . . ?
C34 C44 H44A 108.5 . . ?
C25 C44 H44A 108.5 . . ?
C34 C44 H44B 108.5 . . ?
C25 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C54 C45 C52 120.2(7) . . ?
C54 C45 H45 119.9 . . ?
C52 C45 H45 119.9 . . ?
C70 C46 C22 120.8(7) . . ?
C70 C46 H46 119.6 . . ?
C22 C46 H46 119.6 . . ?
C35 C47 C63 113.7(5) . . ?
C35 C47 H47A 108.8 . . ?
C63 C47 H47A 108.8 . . ?
C35 C47 H47B 108.8 . . ?
C63 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C17 C48 C41 122.4(6) . . ?
C17 C48 H48 118.8 . . ?
C41 C48 H48 118.8 . . ?
C18 C49 C43 123.8(6) . . ?
C18 C49 H49 118.1 . . ?
C43 C49 H49 118.1 . . ?
C61 C50 C55 110.8(5) . . ?
C61 C50 H50A 109.5 . . ?
C55 C50 H50A 109.5 . . ?
C61 C50 H50B 109.5 . . ?
C55 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C56 C51 C60 119.7(7) . . ?
C56 C51 H51 120.2 . . ?
C60 C51 H51 120.2 . . ?
C72 C52 C45 120.3(7) . . ?
C72 C52 H52 119.8 . . ?
C45 C52 H52 119.8 . . ?
C71 C53 C57 120.5(7) . . ?
C71 C53 H53 119.7 . . ?
C57 C53 H53 119.7 . . ?
C45 C54 C41 120.8(7) . . ?
C45 C54 H54 119.6 . . ?
C41 C54 H54 119.6 . . ?
C50 C55 C65 114.8(6) . . ?
C50 C55 H55A 108.6 . . ?
C65 C55 H55A 108.6 . . ?
C50 C55 H55B 108.6 . . ?
C65 C55 H55B 108.6 . . ?
H55A C55 H55B 107.5 . . ?
C51 C56 C43 121.1(7) . . ?
C51 C56 H56 119.5 . . ?
C43 C56 H56 119.5 . . ?
C33 C57 C22 117.7(6) . . ?
C33 C57 C53 122.3(7) . . ?
C22 C57 C53 120.0(7) . . ?
C67 C58 C37 118.6(6) . . ?
C67 C58 C62 122.5(6) . . ?
C37 C58 C62 118.9(6) . . ?
C39 C59 C66 119.8(6) . . ?
C39 C59 H59 120.1 . . ?
C66 C59 H59 120.1 . . ?
C68 C60 C51 120.7(7) . . ?
C68 C60 H60 119.6 . . ?
C51 C60 H60 119.6 . . ?
C50 C61 C63 116.1(5) . . ?
C50 C61 H61A 108.3 . . ?
C63 C61 H61A 108.3 . . ?
C50 C61 H61B 108.3 . . ?
C63 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C66 C62 C58 120.0(6) . . ?
C66 C62 H62 120.0 . . ?
C58 C62 H62 120.0 . . ?
C61 C63 C47 114.5(5) . . ?
C61 C63 H63A 108.6 . . ?
C47 C63 H63A 108.6 . . ?
C61 C63 H63B 108.6 . . ?
C47 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C27 C64 C40 122.5(6) . . ?
C27 C64 H64 118.7 . . ?
C40 C64 H64 118.7 . . ?
C36 C65 C55 115.2(5) . . ?
C36 C65 H65A 108.5 . . ?
C55 C65 H65A 108.5 . . ?
C36 C65 H65B 108.5 . . ?
C55 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C62 C66 C59 121.5(7) . . ?
C62 C66 H66 119.3 . . ?
C59 C66 H66 119.3 . . ?
C30 C67 C58 122.2(6) . . ?
C30 C67 H67 118.9 . . ?
C58 C67 H67 118.9 . . ?
C60 C68 C40 120.0(7) . . ?
C60 C68 H68 120.0 . . ?
C40 C68 H68 120.0 . . ?
C77 C69 C34 115.8(7) . . ?
C77 C69 H69A 108.3 . . ?
C34 C69 H69A 108.3 . . ?
C77 C69 H69B 108.3 . . ?
C34 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C46 C70 C71 120.9(7) . . ?
C46 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C53 C71 C70 119.9(7) . . ?
C53 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C52 C72 C42 121.2(7) . . ?
C52 C72 H72 119.4 . . ?
C42 C72 H72 119.4 . . ?
C74 C73 C77 116.2(6) . . ?
C74 C73 H73A 108.2 . . ?
C77 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
C77 C73 H73B 108.2 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 112.4(7) . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C29 C75 C74 114.4(7) . . ?
C29 C75 H75A 108.7 . . ?
C74 C75 H75A 108.7 . . ?
C29 C75 H75B 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
N14 C76 C28 111.0(5) . . ?
N14 C76 H76A 109.4 . . ?
C28 C76 H76A 109.4 . . ?
N14 C76 H76B 109.4 . . ?
C28 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C73 C77 C69 115.4(6) . . ?
C73 C77 H77A 108.4 . . ?
C69 C77 H77A 108.4 . . ?
C73 C77 H77B 108.4 . . ?
C69 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?

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
C19 N3 C5 C32 173.6(6) . . . . ?
PT1 N3 C5 C32 -1.3(9) . . . . ?
PT1 O1 C9 C32 6.8(8) . . . . ?
PT1 O1 C9 C11 -174.0(4) . . . . ?
C76 N14 C10 C17 173.3(6) . . . . ?
PT2 N14 C10 C17 -6.1(9) . . . . ?
O1 C9 C11 C22 178.9(5) . . . . ?
C32 C9 C11 C22 -1.8(8) . . . . ?
C25 N7 C13 C26 177.4(6) . . . . ?
PT2 N7 C13 C26 -0.2(9) . . . . ?
C16 N8 C15 C35 -104.2(6) . . . . ?
PT1 N8 C15 C35 70.2(6) . . . . ?
C15 N8 C16 C27 170.9(6) . . . . ?
PT1 N8 C16 C27 -3.2(9) . . . . ?
N14 C10 C17 C48 -177.6(6) . . . . ?
N14 C10 C17 C20 0.4(10) . . . . ?
PT1 O2 C18 C49 175.5(4) . . . . ?
PT1 O2 C18 C27 -4.3(9) . . . . ?
C5 N3 C19 C23 -113.8(6) . . . . ?
PT1 N3 C19 C23 61.3(6) . . . . ?
PT2 O6 C20 C38 178.5(5) . . . . ?
PT2 O6 C20 C17 -1.5(9) . . . . ?
C48 C17 C20 O6 -178.2(6) . . . . ?
C10 C17 C20 O6 3.8(10) . . . . ?
C48 C17 C20 C38 1.7(9) . . . . ?
C10 C17 C20 C38 -176.2(6) . . . . ?
C9 C11 C22 C57 -0.7(9) . . . . ?
C9 C11 C22 C46 -179.6(5) . . . . ?
C36 C21 C23 C19 -177.2(5) . . . . ?
N3 C19 C23 C21 46.0(7) . . . . ?
C13 N7 C25 C44 -119.6(6) . . . . ?
PT2 N7 C25 C44 58.1(7) . . . . ?
C37 C24 C26 C30 -0.8(9) . . . . ?
C37 C24 C26 C13 174.6(6) . . . . ?
N7 C13 C26 C24 169.8(6) . . . . ?
N7 C13 C26 C30 -14.9(10) . . . . ?
O2 C18 C27 C64 -178.3(6) . . . . ?
C49 C18 C27 C64 1.9(9) . . . . ?
O2 C18 C27 C16 7.2(10) . . . . ?
C49 C18 C27 C16 -172.6(6) . . . . ?
N8 C16 C27 C64 -177.8(6) . . . . ?
N8 C16 C27 C18 -3.1(10) . . . . ?
PT2 O4 C30 C26 19.4(9) . . . . ?
PT2 O4 C30 C67 -161.6(4) . . . . ?
C24 C26 C30 O4 179.2(6) . . . . ?
C13 C26 C30 O4 4.0(10) . . . . ?
C24 C26 C30 C67 0.2(9) . . . . ?
C13 C26 C30 C67 -175.0(6) . . . . ?
C75 C29 C31 C28 62.0(10) . . . . ?
C76 C28 C31 C29 177.1(6) . . . . ?
O1 C9 C32 C33 -177.7(6) . . . . ?
C11 C9 C32 C33 3.2(9) . . . . ?
O1 C9 C32 C5 5.4(10) . . . . ?
C11 C9 C32 C5 -173.8(5) . . . . ?
N3 C5 C32 C9 -8.5(10) . . . . ?
N3 C5 C32 C33 174.4(6) . . . . ?
C9 C32 C33 C57 -2.1(10) . . . . ?
C5 C32 C33 C57 175.0(6) . . . . ?
N8 C15 C35 C47 58.6(7) . . . . ?
C23 C21 C36 C65 174.9(5) . . . . ?
C26 C24 C37 C58 -0.1(9) . . . . ?
C26 C24 C37 C39 -177.4(6) . . . . ?
O6 C20 C38 C42 178.8(6) . . . . ?
C17 C20 C38 C42 -1.2(10) . . . . ?
C24 C37 C39 C59 176.6(6) . . . . ?
C58 C37 C39 C59 -0.7(9) . . . . ?
C20 C38 C42 C72 179.9(7) . . . . ?
C20 C38 C42 C41 0.1(10) . . . . ?
C48 C41 C42 C72 -179.3(6) . . . . ?
C54 C41 C42 C72 0.8(9) . . . . ?
C48 C41 C42 C38 0.5(9) . . . . ?
C54 C41 C42 C38 -179.4(6) . . . . ?
C68 C40 C43 C56 2.1(9) . . . . ?
C64 C40 C43 C56 -177.3(6) . . . . ?
C68 C40 C43 C49 178.7(6) . . . . ?
C64 C40 C43 C49 -0.7(9) . . . . ?
C69 C34 C44 C25 -177.0(6) . . . . ?
N7 C25 C44 C34 50.9(8) . . . . ?
C11 C22 C46 C70 177.4(6) . . . . ?
C57 C22 C46 C70 -1.5(9) . . . . ?
C15 C35 C47 C63 173.4(5) . . . . ?
C20 C17 C48 C41 -1.2(9) . . . . ?
C10 C17 C48 C41 176.9(6) . . . . ?
C42 C41 C48 C17 0.1(9) . . . . ?
C54 C41 C48 C17 180.0(6) . . . . ?
O2 C18 C49 C43 177.9(6) . . . . ?
C27 C18 C49 C43 -2.3(9) . . . . ?
C56 C43 C49 C18 178.2(6) . . . . ?
C40 C43 C49 C18 1.7(9) . . . . ?
C54 C45 C52 C72 -2.0(12) . . . . ?
C52 C45 C54 C41 1.4(11) . . . . ?
C48 C41 C54 C45 179.3(7) . . . . ?
C42 C41 C54 C45 -0.8(10) . . . . ?
C61 C50 C55 C65 -174.6(6) . . . . ?
C60 C51 C56 C43 2.1(11) . . . . ?
C49 C43 C56 C51 -179.4(6) . . . . ?
C40 C43 C56 C51 -3.0(10) . . . . ?
C32 C33 C57 C22 -0.6(10) . . . . ?
C32 C33 C57 C53 179.1(6) . . . . ?
C11 C22 C57 C33 1.9(9) . . . . ?
C46 C22 C57 C33 -179.2(6) . . . . ?
C11 C22 C57 C53 -177.8(6) . . . . ?
C46 C22 C57 C53 1.1(9) . . . . ?
C71 C53 C57 C33 -179.4(7) . . . . ?
C71 C53 C57 C22 0.3(11) . . . . ?
C24 C37 C58 C67 1.5(9) . . . . ?
C39 C37 C58 C67 178.9(5) . . . . ?
C24 C37 C58 C62 -177.3(6) . . . . ?
C39 C37 C58 C62 0.1(9) . . . . ?
C37 C39 C59 C66 0.4(10) . . . . ?
C56 C51 C60 C68 -0.4(11) . . . . ?
C55 C50 C61 C63 -171.0(6) . . . . ?
C67 C58 C62 C66 -177.9(6) . . . . ?
C37 C58 C62 C66 0.9(9) . . . . ?
C50 C61 C63 C47 63.7(8) . . . . ?
C35 C47 C63 C61 63.2(7) . . . . ?
C18 C27 C64 C40 -1.1(9) . . . . ?
C16 C27 C64 C40 173.8(6) . . . . ?
C68 C40 C64 C27 -179.0(6) . . . . ?
C43 C40 C64 C27 0.4(9) . . . . ?
C21 C36 C65 C55 -59.4(8) . . . . ?
C50 C55 C65 C36 -56.6(8) . . . . ?
C58 C62 C66 C59 -1.2(10) . . . . ?
C39 C59 C66 C62 0.6(10) . . . . ?
O4 C30 C67 C58 -177.8(6) . . . . ?
C26 C30 C67 C58 1.3(9) . . . . ?
C37 C58 C67 C30 -2.2(9) . . . . ?
C62 C58 C67 C30 176.6(6) . . . . ?
C51 C60 C68 C40 -0.5(11) . . . . ?
C64 C40 C68 C60 179.0(6) . . . . ?
C43 C40 C68 C60 -0.4(10) . . . . ?
C44 C34 C69 C77 171.5(6) . . . . ?
C22 C46 C70 C71 0.5(10) . . . . ?
C57 C53 C71 C70 -1.3(12) . . . . ?
C46 C70 C71 C53 0.9(12) . . . . ?
C45 C52 C72 C42 2.0(12) . . . . ?
C38 C42 C72 C52 178.8(7) . . . . ?
C41 C42 C72 C52 -1.4(11) . . . . ?
C77 C73 C74 C75 -175.1(7) . . . . ?
C31 C29 C75 C74 66.5(10) . . . . ?
C73 C74 C75 C29 -176.0(7) . . . . ?
C10 N14 C76 C28 -109.5(6) . . . . ?
PT2 N14 C76 C28 69.8(6) . . . . ?
C31 C28 C76 N14 57.4(7) . . . . ?
C74 C73 C77 C69 -55.6(9) . . . . ?
C34 C69 C77 C73 -57.9(9) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PILATUS737
_database_code_depnum_ccdc_archive 'CCDC 2034336'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H34 N2 O2 Pt'
_chemical_formula_moiety         'C32 H34 N2 O2 Pt'
_chemical_formula_weight         673.72
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
_space_group_IT_number           43
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,+Z
3 1/4-X,1/4+Y,1/4+Z
4 1/4+X,1/4-Y,1/4+Z
5 +X,1/2+Y,1/2+Z
6 -X,1/2-Y,1/2+Z
7 1/4-X,3/4+Y,3/4+Z
8 1/4+X,3/4-Y,3/4+Z
9 1/2+X,+Y,1/2+Z
10 1/2-X,-Y,1/2+Z
11 3/4-X,1/4+Y,3/4+Z
12 3/4+X,1/4-Y,3/4+Z
13 1/2+X,1/2+Y,+Z
14 1/2-X,1/2-Y,+Z
15 3/4-X,3/4+Y,1/4+Z
16 3/4+X,3/4-Y,1/4+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.504(3)
_cell_length_b                   44.633(6)
_cell_length_c                   10.4221(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     10468(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6392
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5344.00
_exptl_absorpt_coefficient_mu    5.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.764

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            17210
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         3.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5822
_reflns_number_gt                4938
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.961

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0764
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5822
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(11)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.61263(2) 0.67133(2) 0.53445(7) 0.01712(11) Uani 1 1 d . . . . .
O1 O 0.6161(4) 0.62682(18) 0.5111(7) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.6089(3) 0.71494(18) 0.5664(5) 0.0213(19) Uani 1 1 d . . . . .
N3 N 0.6745(4) 0.6691(2) 0.6742(7) 0.021(2) Uani 1 1 d . . . . .
N4 N 0.5543(4) 0.6736(2) 0.3878(7) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.6272(5) 0.6081(2) 0.6048(8) 0.016(2) Uani 1 1 d . . . . .
C6 C 0.5242(5) 0.6973(3) 0.3606(9) 0.020(2) Uani 1 1 d . . . . .
H6 H 0.496660 0.695291 0.294575 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5517(5) 0.6484(2) 0.2971(10) 0.022(2) Uani 1 1 d . . . . .
H8A H 0.519370 0.651612 0.237075 0.027 Uiso 1 1 calc R U . . .
H8B H 0.543608 0.630037 0.343785 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6612(5) 0.6156(2) 0.7170(9) 0.017(2) Uani 1 1 d . . . . .
C10 C 0.6717(5) 0.5934(3) 0.8087(9) 0.025(3) Uani 1 1 d . . . . .
H10 H 0.693775 0.598392 0.881062 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7779(5) 0.6858(2) 0.5064(9) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.752882 0.668797 0.486287 0.029 Uiso 1 1 calc R U . . .
H11B H 0.811508 0.678673 0.556083 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6098(5) 0.6450(3) 0.2228(9) 0.025(2) Uani 1 1 d . . . . .
H12A H 0.604401 0.629619 0.157910 0.030 Uiso 1 1 calc R U . . .
H12B H 0.640230 0.637970 0.281514 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7102(5) 0.6961(3) 0.7035(10) 0.024(2) Uani 1 1 d . . . . .
H13A H 0.739141 0.691195 0.769121 0.029 Uiso 1 1 calc R U . . .
H13B H 0.684185 0.711488 0.737743 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5721(4) 0.7347(2) 0.5138(9) 0.019(2) Uani 1 1 d . . . . .
C15 C 0.6876(5) 0.6447(2) 0.7352(9) 0.020(2) Uani 1 1 d . . . . .
H15 H 0.717082 0.646193 0.797427 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6507(4) 0.5642(2) 0.7969(11) 0.020(2) Uani 1 1 d . . . . .
C17 C 0.7540(5) 0.7017(2) 0.2730(11) 0.027(2) Uani 1 1 d . . . . .
H17A H 0.767182 0.715614 0.207629 0.032 Uiso 1 1 calc R U . . .
H17B H 0.716771 0.709060 0.307821 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6620(6) 0.5420(3) 0.8927(9) 0.026(3) Uani 1 1 d . . . . .
H18 H 0.684218 0.547010 0.964877 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7437(5) 0.6706(3) 0.2116(10) 0.028(3) Uani 1 1 d . . . . .
H19A H 0.780690 0.663771 0.173954 0.033 Uiso 1 1 calc R U . . .
H19B H 0.732871 0.656520 0.278594 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4588(5) 0.8012(2) 0.3463(9) 0.020(2) Uani 1 1 d . . . . .
H20 H 0.428768 0.795673 0.289776 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5758(4) 0.7644(2) 0.5482(10) 0.023(2) Uani 1 1 d . . . . .
H21 H 0.603745 0.770046 0.609357 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7425(6) 0.7085(3) 0.5863(10) 0.028(3) Uani 1 1 d . . . . .
H22A H 0.769590 0.724040 0.614931 0.033 Uiso 1 1 calc R U . . .
H22B H 0.713416 0.717908 0.530724 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4906(5) 0.7484(2) 0.3681(9) 0.021(2) Uani 1 1 d . . . . .
H23 H 0.462238 0.742853 0.307761 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6177(5) 0.5564(2) 0.6861(9) 0.018(2) Uani 1 1 d . . . . .
C25 C 0.6079(5) 0.5786(3) 0.5914(10) 0.023(2) Uani 1 1 d . . . . .
H25 H 0.587592 0.573268 0.517074 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5456(4) 0.8177(2) 0.5224(10) 0.021(2) Uani 1 1 d . . . . .
H26 H 0.573892 0.823868 0.581825 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4944(4) 0.7783(2) 0.4036(9) 0.017(2) Uani 1 1 d . . . . .
C28 C 0.8006(5) 0.7001(3) 0.3806(10) 0.031(3) Uani 1 1 d . . . . .
H28A H 0.814323 0.720280 0.398987 0.037 Uiso 1 1 calc R U . . .
H28B H 0.834435 0.688701 0.350097 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6954(5) 0.6702(3) 0.1084(9) 0.027(3) Uani 1 1 d . . . . .
H29A H 0.703238 0.686399 0.048552 0.033 Uiso 1 1 calc R U . . .
H29B H 0.698476 0.651558 0.061225 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6403(6) 0.5136(3) 0.8791(10) 0.031(3) Uani 1 1 d . . . . .
H30 H 0.647221 0.499310 0.942419 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5108(5) 0.8387(3) 0.4625(10) 0.025(3) Uani 1 1 d . . . . .
H31 H 0.515719 0.858906 0.482104 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5952(5) 0.5266(3) 0.6745(10) 0.026(3) Uani 1 1 d . . . . .
H32 H 0.572425 0.521336 0.603556 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5391(5) 0.7866(2) 0.4952(8) 0.020(2) Uani 1 1 d . . . . .
C34 C 0.4675(5) 0.8301(3) 0.3714(9) 0.026(3) Uani 1 1 d . . . . .
H34 H 0.445094 0.844549 0.329129 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6319(5) 0.6734(3) 0.1577(10) 0.025(2) Uani 1 1 d . . . . .
H35A H 0.605905 0.678204 0.086324 0.030 Uiso 1 1 calc R U . . .
H35B H 0.630135 0.689887 0.218238 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6069(5) 0.5058(3) 0.7673(11) 0.032(3) Uani 1 1 d . . . . .
H36 H 0.593002 0.486338 0.757499 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5274(5) 0.7263(2) 0.4187(8) 0.017(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.977(8) . ?
PT1 O1 2.003(8) . ?
PT1 N3 2.017(9) . ?
PT1 N4 2.018(8) . ?
O1 C5 1.309(12) . ?
O2 C14 1.326(12) . ?
N3 C15 1.292(13) . ?
N3 C13 1.482(14) . ?
N4 C6 1.287(14) . ?
N4 C8 1.471(13) . ?
C5 C25 1.394(15) . ?
C5 C9 1.436(13) . ?
C6 C37 1.431(15) . ?
C6 H6 0.9300 . ?
C8 C12 1.526(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.396(14) . ?
C9 C15 1.444(15) . ?
C10 C16 1.394(15) . ?
C10 H10 0.9300 . ?
C11 C22 1.533(16) . ?
C11 C28 1.544(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C35 1.524(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C22 1.526(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C21 1.379(15) . ?
C14 C37 1.461(14) . ?
C15 H15 0.9300 . ?
C16 C24 1.415(14) . ?
C16 C18 1.427(15) . ?
C17 C28 1.537(15) . ?
C17 C19 1.544(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C30 1.369(17) . ?
C18 H18 0.9300 . ?
C19 C29 1.528(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C34 1.331(16) . ?
C20 C27 1.426(14) . ?
C20 H20 0.9300 . ?
C21 C33 1.402(14) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C27 1.390(15) . ?
C23 C37 1.391(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.415(14) . ?
C24 C32 1.430(16) . ?
C25 H25 0.9300 . ?
C26 C31 1.373(15) . ?
C26 C33 1.424(14) . ?
C26 H26 0.9300 . ?
C27 C33 1.435(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C35 1.526(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C36 1.429(16) . ?
C30 H30 0.9300 . ?
C31 C34 1.415(16) . ?
C31 H31 0.9300 . ?
C32 C36 1.365(15) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36 0.9300 . ?

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
O2 PT1 O1 177.3(3) . . ?
O2 PT1 N3 87.5(3) . . ?
O1 PT1 N3 90.6(3) . . ?
O2 PT1 N4 92.9(3) . . ?
O1 PT1 N4 89.0(4) . . ?
N3 PT1 N4 177.0(4) . . ?
C5 O1 PT1 123.3(7) . . ?
C14 O2 PT1 127.6(6) . . ?
C15 N3 C13 117.3(9) . . ?
C15 N3 PT1 123.7(8) . . ?
C13 N3 PT1 118.8(7) . . ?
C6 N4 C8 117.8(9) . . ?
C6 N4 PT1 123.4(7) . . ?
C8 N4 PT1 118.3(7) . . ?
O1 C5 C25 117.9(9) . . ?
O1 C5 C9 124.1(9) . . ?
C25 C5 C9 117.8(9) . . ?
N4 C6 C37 128.5(10) . . ?
N4 C6 H6 115.7 . . ?
C37 C6 H6 115.7 . . ?
N4 C8 C12 111.7(9) . . ?
N4 C8 H8A 109.3 . . ?
C12 C8 H8A 109.3 . . ?
N4 C8 H8B 109.3 . . ?
C12 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C5 118.9(9) . . ?
C10 C9 C15 118.6(9) . . ?
C5 C9 C15 122.4(9) . . ?
C9 C10 C16 123.1(9) . . ?
C9 C10 H10 118.5 . . ?
C16 C10 H10 118.5 . . ?
C22 C11 C28 111.1(9) . . ?
C22 C11 H11A 109.4 . . ?
C28 C11 H11A 109.4 . . ?
C22 C11 H11B 109.4 . . ?
C28 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C8 C12 C35 115.0(10) . . ?
C8 C12 H12A 108.5 . . ?
C35 C12 H12A 108.5 . . ?
C8 C12 H12B 108.5 . . ?
C35 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N3 C13 C22 112.9(8) . . ?
N3 C13 H13A 109.0 . . ?
C22 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C22 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O2 C14 C21 119.7(9) . . ?
O2 C14 C37 122.7(9) . . ?
C21 C14 C37 117.6(9) . . ?
N3 C15 C9 126.8(10) . . ?
N3 C15 H15 116.6 . . ?
C9 C15 H15 116.6 . . ?
C10 C16 C24 118.6(9) . . ?
C10 C16 C18 121.7(10) . . ?
C24 C16 C18 119.7(10) . . ?
C28 C17 C19 111.4(9) . . ?
C28 C17 H17A 109.4 . . ?
C19 C17 H17A 109.4 . . ?
C28 C17 H17B 109.4 . . ?
C19 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C30 C18 C16 120.4(10) . . ?
C30 C18 H18 119.8 . . ?
C16 C18 H18 119.8 . . ?
C29 C19 C17 114.1(10) . . ?
C29 C19 H19A 108.7 . . ?
C17 C19 H19A 108.7 . . ?
C29 C19 H19B 108.7 . . ?
C17 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C34 C20 C27 121.9(10) . . ?
C34 C20 H20 119.1 . . ?
C27 C20 H20 119.1 . . ?
C14 C21 C33 122.9(10) . . ?
C14 C21 H21 118.6 . . ?
C33 C21 H21 118.6 . . ?
C13 C22 C11 116.3(9) . . ?
C13 C22 H22A 108.2 . . ?
C11 C22 H22A 108.2 . . ?
C13 C22 H22B 108.2 . . ?
C11 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C27 C23 C37 123.0(10) . . ?
C27 C23 H23 118.5 . . ?
C37 C23 H23 118.5 . . ?
C16 C24 C25 118.7(10) . . ?
C16 C24 C32 118.8(9) . . ?
C25 C24 C32 122.5(9) . . ?
C5 C25 C24 122.8(9) . . ?
C5 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C31 C26 C33 121.2(10) . . ?
C31 C26 H26 119.4 . . ?
C33 C26 H26 119.4 . . ?
C23 C27 C20 122.8(9) . . ?
C23 C27 C33 117.8(9) . . ?
C20 C27 C33 119.3(9) . . ?
C17 C28 C11 114.3(9) . . ?
C17 C28 H28A 108.7 . . ?
C11 C28 H28A 108.7 . . ?
C17 C28 H28B 108.7 . . ?
C11 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C35 C29 C19 115.3(8) . . ?
C35 C29 H29A 108.4 . . ?
C19 C29 H29A 108.4 . . ?
C35 C29 H29B 108.4 . . ?
C19 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C18 C30 C36 119.8(10) . . ?
C18 C30 H30 120.1 . . ?
C36 C30 H30 120.1 . . ?
C26 C31 C34 120.8(10) . . ?
C26 C31 H31 119.6 . . ?
C34 C31 H31 119.6 . . ?
C36 C32 C24 120.3(11) . . ?
C36 C32 H32 119.9 . . ?
C24 C32 H32 119.9 . . ?
C21 C33 C26 123.3(10) . . ?
C21 C33 C27 119.6(10) . . ?
C26 C33 C27 117.0(9) . . ?
C20 C34 C31 119.8(11) . . ?
C20 C34 H34 120.1 . . ?
C31 C34 H34 120.1 . . ?
C29 C35 C12 112.2(10) . . ?
C29 C35 H35A 109.2 . . ?
C12 C35 H35A 109.2 . . ?
C29 C35 H35B 109.2 . . ?
C12 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C32 C36 C30 121.0(11) . . ?
C32 C36 H36 119.5 . . ?
C30 C36 H36 119.5 . . ?
C23 C37 C6 116.8(9) . . ?
C23 C37 C14 119.1(9) . . ?
C6 C37 C14 123.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
PT1 O1 C5 C25 157.0(8) . . . . ?
PT1 O1 C5 C9 -27.0(14) . . . . ?
C8 N4 C6 C37 -167.4(10) . . . . ?
PT1 N4 C6 C37 4.2(15) . . . . ?
C6 N4 C8 C12 107.6(11) . . . . ?
PT1 N4 C8 C12 -64.4(10) . . . . ?
O1 C5 C9 C10 -177.9(10) . . . . ?
C25 C5 C9 C10 -1.9(15) . . . . ?
O1 C5 C9 C15 -1.3(16) . . . . ?
C25 C5 C9 C15 174.7(10) . . . . ?
C5 C9 C10 C16 0.0(16) . . . . ?
C15 C9 C10 C16 -176.8(9) . . . . ?
N4 C8 C12 C35 -51.9(12) . . . . ?
C15 N3 C13 C22 120.2(11) . . . . ?
PT1 N3 C13 C22 -55.7(11) . . . . ?
PT1 O2 C14 C21 179.7(7) . . . . ?
PT1 O2 C14 C37 -0.7(12) . . . . ?
C13 N3 C15 C9 -176.2(9) . . . . ?
PT1 N3 C15 C9 -0.6(15) . . . . ?
C10 C9 C15 N3 -166.8(10) . . . . ?
C5 C9 C15 N3 16.6(17) . . . . ?
C9 C10 C16 C24 0.7(15) . . . . ?
C9 C10 C16 C18 -179.7(10) . . . . ?
C10 C16 C18 C30 179.4(10) . . . . ?
C24 C16 C18 C30 -1.1(16) . . . . ?
C28 C17 C19 C29 177.1(9) . . . . ?
O2 C14 C21 C33 178.9(9) . . . . ?
C37 C14 C21 C33 -0.7(15) . . . . ?
N3 C13 C22 C11 -49.1(13) . . . . ?
C28 C11 C22 C13 171.5(9) . . . . ?
C10 C16 C24 C25 0.5(14) . . . . ?
C18 C16 C24 C25 -179.1(10) . . . . ?
C10 C16 C24 C32 -178.9(9) . . . . ?
C18 C16 C24 C32 1.5(15) . . . . ?
O1 C5 C25 C24 179.5(10) . . . . ?
C9 C5 C25 C24 3.3(16) . . . . ?
C16 C24 C25 C5 -2.6(16) . . . . ?
C32 C24 C25 C5 176.8(10) . . . . ?
C37 C23 C27 C20 176.4(9) . . . . ?
C37 C23 C27 C33 1.1(15) . . . . ?
C34 C20 C27 C23 -172.6(11) . . . . ?
C34 C20 C27 C33 2.7(15) . . . . ?
C19 C17 C28 C11 -75.1(13) . . . . ?
C22 C11 C28 C17 -80.8(12) . . . . ?
C17 C19 C29 C35 -71.9(13) . . . . ?
C16 C18 C30 C36 1.0(17) . . . . ?
C33 C26 C31 C34 -0.2(15) . . . . ?
C16 C24 C32 C36 -1.9(16) . . . . ?
C25 C24 C32 C36 178.7(11) . . . . ?
C14 C21 C33 C26 -174.9(10) . . . . ?
C14 C21 C33 C27 1.9(15) . . . . ?
C31 C26 C33 C21 176.3(10) . . . . ?
C31 C26 C33 C27 -0.6(14) . . . . ?
C23 C27 C33 C21 -2.1(13) . . . . ?
C20 C27 C33 C21 -177.6(9) . . . . ?
C23 C27 C33 C26 174.9(9) . . . . ?
C20 C27 C33 C26 -0.6(13) . . . . ?
C27 C20 C34 C31 -3.5(16) . . . . ?
C26 C31 C34 C20 2.3(16) . . . . ?
C19 C29 C35 C12 -73.7(12) . . . . ?
C8 C12 C35 C29 168.5(9) . . . . ?
C24 C32 C36 C30 1.9(17) . . . . ?
C18 C30 C36 C32 -1.4(18) . . . . ?
C27 C23 C37 C6 -171.6(10) . . . . ?
C27 C23 C37 C14 0.2(15) . . . . ?
N4 C6 C37 C23 178.3(10) . . . . ?
N4 C6 C37 C14 6.9(17) . . . . ?
O2 C14 C37 C23 -180.0(9) . . . . ?
C21 C14 C37 C23 -0.4(14) . . . . ?
O2 C14 C37 C6 -8.8(14) . . . . ?
C21 C14 C37 C6 170.8(10) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2034341'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H30 N2 O2 Pt'
_chemical_formula_moiety         'C30 H30 N2 O2 Pt'
_chemical_formula_weight         645.67
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
_space_group_IT_number           18
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,+Z
3 1/2+X,1/2-Y,-Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.0467
_cell_length_b                   17.1602
_cell_length_c                   13.0717
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3823.7962
_cell_formula_units_Z            6
_cell_measurement_reflns_used    50033
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      29.58
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908.00
_exptl_absorpt_coefficient_mu    5.512
_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_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_T_max  0.332

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            69614
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8767
_reflns_number_gt                8615
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0570
_refine_ls_number_restraints     55
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8767
_refine_ls_number_parameters     474
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0299P)²+7.2674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.81
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3746 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(3)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.39482(2) 0.78997(2) 0.29861(2) 0.02774(6) Uani 1 1 d . . . . .
Pt2 Pt 0.5000 0.5000 0.83459(2) 0.01738(6) Uani 1 2 d S T P . .
O1 O 0.3569(3) 0.9005(3) 0.3073(4) 0.0428(12) Uani 1 1 d . . . . .
O2 O 0.4409(2) 0.6826(2) 0.2918(3) 0.0318(9) Uani 1 1 d . . . . .
O3 O 0.4894(2) 0.3838(2) 0.8285(3) 0.0241(8) Uani 1 1 d . . . . .
N1 N 0.3918(3) 0.7935(3) 0.1451(3) 0.0276(10) Uani 1 1 d . . . . .
N2 N 0.3818(4) 0.7802(3) 0.4506(4) 0.0431(14) Uani 1 1 d . . . . .
N3 N 0.6175(2) 0.4927(3) 0.8466(3) 0.0192(8) Uani 1 1 d . . . . .
C1 C 0.3866(3) 0.9349(3) 0.1322(4) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.3724(4) 0.9528(4) 0.2382(5) 0.0289(13) Uani 1 1 d . . . . .
C3 C 0.3739(3) 1.0311(4) 0.2668(5) 0.0288(12) Uani 1 1 d . . . . .
H3 H 0.3645 1.0441 0.3364 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3889(3) 1.0915(3) 0.1966(5) 0.0291(11) Uani 1 1 d . . . . .
C5 C 0.3981(4) 1.1706(4) 0.2287(5) 0.0361(14) Uani 1 1 d . . . . .
H5 H 0.3944 1.1837 0.2991 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4122(4) 1.2272(4) 0.1578(7) 0.0417(16) Uani 1 1 d . . . . .
H6 H 0.4180 1.2797 0.1798 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4183(4) 1.2102(5) 0.0545(7) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.4266 1.2512 0.0069 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4125(5) 1.1349(4) 0.0200(6) 0.0467(18) Uani 1 1 d . . . . .
H8 H 0.4176 1.1235 -0.0508 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3987(4) 1.0738(4) 0.0922(5) 0.0304(12) Uani 1 1 d . . . . .
C10 C 0.3961(4) 0.9952(4) 0.0621(4) 0.0312(11) Uani 1 1 d . . . . .
H10 H 0.4010 0.9829 -0.0084 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3866(4) 0.8565(4) 0.0923(5) 0.0317(13) Uani 1 1 d . . . . .
H11 H 0.3825 0.8509 0.0202 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4755(3) 0.6757(4) 0.4721(4) 0.0280(12) Uani 1 1 d . . . . .
C13 C 0.4843(3) 0.6538(3) 0.3665(4) 0.0238(11) Uani 1 1 d . . . . .
C14 C 0.5383(3) 0.5963(3) 0.3434(4) 0.0263(11) Uani 1 1 d . . . . .
H14 H 0.5445 0.5807 0.2742 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5844(3) 0.5603(3) 0.4190(4) 0.0246(11) Uani 1 1 d . . . . .
C16 C 0.6423(3) 0.5028(4) 0.3947(5) 0.0346(12) Uani 1 1 d . . . . .
H16 H 0.6496 0.4872 0.3256 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6873(4) 0.4701(4) 0.4699(6) 0.0409(15) Uani 1 1 d . . . . .
H17 H 0.7259 0.4325 0.4524 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6770(4) 0.4918(5) 0.5744(5) 0.0412(15) Uani 1 1 d . . . . .
H18 H 0.7094 0.4697 0.6259 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6210(4) 0.5436(4) 0.5995(5) 0.0373(15) Uani 1 1 d . . . . .
H19 H 0.6124 0.5557 0.6695 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5740(3) 0.5808(4) 0.5231(4) 0.0274(11) Uani 1 1 d . . . . .
C21 C 0.5181(3) 0.6366(4) 0.5459(4) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.5086 0.6487 0.6158 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4184(4) 0.7312(4) 0.5065(5) 0.0394(16) Uani 1 1 d . . . . .
H22 H 0.4068 0.7316 0.5776 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3866(4) 0.7195(3) 0.0879(4) 0.0354(14) Uani 1 1 d D U . . .
H23A H 0.4268 0.6829 0.1139 0.043 Uiso 1 1 calc R U . . .
H23B H 0.3978 0.7294 0.0147 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3057(5) 0.6823(5) 0.0981(7) 0.074(3) Uani 1 1 d D U . . .
H24A H 0.3105 0.6313 0.0633 0.089 Uiso 1 1 calc R U . . .
H24B H 0.2711 0.7143 0.0541 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2570(7) 0.6657(6) 0.1938(8) 0.087(3) Uani 1 1 d D U . . .
H25A H 0.2235 0.6197 0.1801 0.104 Uiso 1 1 calc R U . . .
H25B H 0.2932 0.6516 0.2500 0.104 Uiso 1 1 calc R U . . .
C26 C 0.2050(7) 0.7313(10) 0.2302(8) 0.164(8) Uani 1 1 d D U . . .
H26A H 0.1593 0.7354 0.1838 0.197 Uiso 1 1 calc R U . . .
H26B H 0.2346 0.7808 0.2255 0.197 Uiso 1 1 calc R U . . .
C27 C 0.1750(7) 0.7217(11) 0.3403(7) 0.152(7) Uani 1 1 d D U . . .
H27A H 0.1348 0.7627 0.3504 0.182 Uiso 1 1 calc R U . . .
H27B H 0.1468 0.6713 0.3421 0.182 Uiso 1 1 calc R U . . .
C28 C 0.2265(6) 0.7234(8) 0.4353(10) 0.124(5) Uani 1 1 d D U . . .
H28A H 0.1995 0.6984 0.4938 0.149 Uiso 1 1 calc R U . . .
H28B H 0.2767 0.6960 0.4228 0.149 Uiso 1 1 calc R U . . .
C29 C 0.2403(6) 0.8087(8) 0.4559(10) 0.121(5) Uani 1 1 d D U . . .
H29A H 0.1993 0.8278 0.5033 0.145 Uiso 1 1 calc R U . . .
H29B H 0.2349 0.8378 0.3909 0.145 Uiso 1 1 calc R U . . .
C30 C 0.3198(5) 0.8259(5) 0.5014(6) 0.067(3) Uani 1 1 d D U . . .
H30A H 0.3313 0.8821 0.4942 0.081 Uiso 1 1 calc R U . . .
H30B H 0.3191 0.8133 0.5753 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6287(3) 0.3525(3) 0.8171(4) 0.0200(10) Uani 1 1 d . . . . .
C32 C 0.5465(3) 0.3329(3) 0.8159(4) 0.0206(10) Uani 1 1 d . . . . .
C33 C 0.5262(3) 0.2556(3) 0.8012(5) 0.0258(11) Uani 1 1 d . . . . .
H33 H 0.4721 0.2424 0.7989 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5814(3) 0.1960(3) 0.7896(4) 0.0250(11) Uani 1 1 d . . . . .
C35 C 0.5600(4) 0.1168(4) 0.7741(5) 0.0339(14) Uani 1 1 d . . . . .
H35 H 0.5061 0.1031 0.7702 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6160(4) 0.0601(4) 0.7649(5) 0.0389(15) Uani 1 1 d . . . . .
H36 H 0.6006 0.0075 0.7544 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6969(4) 0.0792(4) 0.7709(5) 0.0378(15) Uani 1 1 d . . . . .
H37 H 0.7356 0.0395 0.7655 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7187(4) 0.1547(4) 0.7845(5) 0.0347(13) Uani 1 1 d . . . . .
H38 H 0.7730 0.1671 0.7877 0.042 Uiso 1 1 calc R U . . .
C39 C 0.6630(3) 0.2152(3) 0.7941(4) 0.0249(10) Uani 1 1 d . . . . .
C40 C 0.6844(3) 0.2936(3) 0.8070(4) 0.0240(10) Uani 1 1 d . . . . .
H40 H 0.7384 0.3069 0.8088 0.029 Uiso 1 1 calc R U . . .
C41 C 0.6583(3) 0.4302(3) 0.8373(4) 0.0228(10) Uani 1 1 d . . . . .
H41 H 0.7135 0.4353 0.8444 0.027 Uiso 1 1 calc R U . . .
C42 C 0.6625(3) 0.5616(3) 0.8851(5) 0.0251(11) Uani 1 1 d . . . . .
H42A H 0.6367 0.6100 0.8613 0.030 Uiso 1 1 calc R U . . .
H42B H 0.7162 0.5605 0.8564 0.030 Uiso 1 1 calc R U . . .
C43 C 0.6672(4) 0.5624(4) 1.0017(5) 0.0335(13) Uani 1 1 d . . . . .
H43A H 0.6932 0.5137 1.0241 0.040 Uiso 1 1 calc R U . . .
H43B H 0.7013 0.6063 1.0225 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5909(4) 0.5696(4) 1.0580(5) 0.0333(14) Uani 1 1 d . . . . .
H44A H 0.5566 0.6052 1.0187 0.040 Uiso 1 1 calc R U . . .
H44B H 0.6016 0.5949 1.1247 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5447(4) 0.4939(4) 1.0787(4) 0.0305(12) Uani 1 1 d . . . . .
H45A H 0.5584 0.4549 1.0257 0.037 Uiso 1 1 calc R U . . .
H45B H 0.5608 0.4725 1.1459 0.037 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.007(4) . ?
Pt1 O2 2.006(4) . ?
Pt1 N1 2.008(4) . ?
Pt1 N2 2.006(5) . ?
Pt2 O3 2.004(4) 2_665 ?
Pt2 O3 2.004(4) . ?
Pt2 N3 2.014(4) . ?
Pt2 N3 2.014(4) 2_665 ?
O1 C2 1.299(8) . ?
O2 C13 1.322(7) . ?
O3 C32 1.318(6) . ?
N1 C11 1.286(8) . ?
N1 C23 1.477(7) . ?
N2 C22 1.278(9) . ?
N2 C30 1.474(8) . ?
N3 C41 1.284(7) . ?
N3 C42 1.496(7) . ?
C1 C10 1.391(9) . ?
C1 C2 1.440(8) . ?
C1 C11 1.444(8) . ?
C2 C3 1.396(8) . ?
C3 C4 1.408(9) . ?
C3 H3 0.9500 . ?
C4 C9 1.409(9) . ?
C4 C5 1.430(8) . ?
C5 C6 1.364(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C21 1.382(8) . ?
C12 C22 1.434(8) . ?
C12 C13 1.438(8) . ?
C13 C14 1.382(8) . ?
C14 C15 1.406(8) . ?
C14 H14 0.9500 . ?
C15 C20 1.416(8) . ?
C15 C16 1.431(8) . ?
C16 C17 1.367(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.426(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.345(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.431(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.525(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.536(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.520(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.507(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.509(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C40 1.393(7) . ?
C31 C32 1.441(7) . ?
C31 C41 1.450(7) . ?
C32 C33 1.383(7) . ?
C33 C34 1.398(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.421(8) . ?
C34 C39 1.431(8) . ?
C35 C36 1.369(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.420(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.359(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.526(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.499(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.544(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C45 1.539(13) 2_665 ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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 175.7(2) . . ?
O1 Pt1 N1 91.1(2) . . ?
O2 Pt1 N1 89.61(19) . . ?
O1 Pt1 N2 89.3(2) . . ?
O2 Pt1 N2 90.6(2) . . ?
N1 Pt1 N2 171.6(2) . . ?
O3 Pt2 O3 175.5(2) 2_665 . ?
O3 Pt2 N3 88.57(16) 2_665 . ?
O3 Pt2 N3 91.78(16) . . ?
O3 Pt2 N3 91.78(16) 2_665 2_665 ?
O3 Pt2 N3 88.57(16) . 2_665 ?
N3 Pt2 N3 171.1(2) . 2_665 ?
C2 O1 Pt1 123.2(4) . . ?
C13 O2 Pt1 122.0(4) . . ?
C32 O3 Pt2 126.7(3) . . ?
C11 N1 C23 116.5(4) . . ?
C11 N1 Pt1 124.3(4) . . ?
C23 N1 Pt1 118.8(4) . . ?
C22 N2 C30 116.3(6) . . ?
C22 N2 Pt1 124.6(4) . . ?
C30 N2 Pt1 118.8(5) . . ?
C41 N3 C42 114.6(4) . . ?
C41 N3 Pt2 125.6(3) . . ?
C42 N3 Pt2 119.1(3) . . ?
C10 C1 C2 119.7(5) . . ?
C10 C1 C11 117.1(5) . . ?
C2 C1 C11 123.1(5) . . ?
O1 C2 C3 118.8(5) . . ?
O1 C2 C1 123.8(6) . . ?
C3 C2 C1 117.4(6) . . ?
C2 C3 C4 122.5(6) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C9 119.7(5) . . ?
C3 C4 C5 121.9(6) . . ?
C9 C4 C5 118.4(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.7(7) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.9(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.1(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C4 118.3(6) . . ?
C10 C9 C8 121.6(6) . . ?
C4 C9 C8 120.1(6) . . ?
C1 C10 C9 122.2(5) . . ?
C1 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N1 C11 C1 126.2(5) . . ?
N1 C11 H11 116.9 . . ?
C1 C11 H11 116.9 . . ?
C21 C12 C22 117.4(5) . . ?
C21 C12 C13 119.2(5) . . ?
C22 C12 C13 123.1(6) . . ?
O2 C13 C14 118.5(5) . . ?
O2 C13 C12 123.6(5) . . ?
C14 C13 C12 117.8(5) . . ?
C13 C14 C15 122.2(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C20 119.7(5) . . ?
C14 C15 C16 122.2(5) . . ?
C20 C15 C16 118.1(5) . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.5(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C15 117.8(5) . . ?
C21 C20 C19 122.9(6) . . ?
C15 C20 C19 119.3(6) . . ?
C20 C21 C12 123.2(5) . . ?
C20 C21 H21 118.4 . . ?
C12 C21 H21 118.4 . . ?
N2 C22 C12 126.1(6) . . ?
N2 C22 H22 117.0 . . ?
C12 C22 H22 117.0 . . ?
N1 C23 C24 111.7(5) . . ?
N1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 129.9(8) . . ?
C23 C24 H24A 104.8 . . ?
C25 C24 H24A 104.8 . . ?
C23 C24 H24B 104.8 . . ?
C25 C24 H24B 104.8 . . ?
H24A C24 H24B 105.8 . . ?
C26 C25 C24 116.0(8) . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 114.2(10) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 124.8(11) . . ?
C28 C27 H27A 106.1 . . ?
C26 C27 H27A 106.1 . . ?
C28 C27 H27B 106.1 . . ?
C26 C27 H27B 106.1 . . ?
H27A C27 H27B 106.3 . . ?
C29 C28 C27 104.7(11) . . ?
C29 C28 H28A 110.8 . . ?
C27 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C28 C29 C30 113.7(9) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N2 C30 C29 111.2(7) . . ?
N2 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N2 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C40 C31 C32 119.5(5) . . ?
C40 C31 C41 116.6(5) . . ?
C32 C31 C41 123.7(5) . . ?
O3 C32 C33 117.9(5) . . ?
O3 C32 C31 124.2(5) . . ?
C33 C32 C31 117.9(5) . . ?
C32 C33 C34 123.3(5) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C33 C34 C35 122.9(5) . . ?
C33 C34 C39 118.8(5) . . ?
C35 C34 C39 118.4(5) . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.6(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 122.0(6) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 122.8(5) . . ?
C40 C39 C34 118.6(5) . . ?
C38 C39 C34 118.7(5) . . ?
C31 C40 C39 122.0(5) . . ?
C31 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
N3 C41 C31 126.7(4) . . ?
N3 C41 H41 116.6 . . ?
C31 C41 H41 116.6 . . ?
N3 C42 C43 111.7(4) . . ?
N3 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
N3 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 116.4(5) . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C45 117.3(5) . . ?
C43 C44 H44A 108.0 . . ?
C45 C44 H44A 108.0 . . ?
C43 C44 H44B 108.0 . . ?
C45 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
C45 C45 C44 113.0(7) 2_665 . ?
C45 C45 H45A 109.0 2_665 . ?
C44 C45 H45A 109.0 . . ?
C45 C45 H45B 109.0 2_665 . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C2 C3 -153.4(5) . . . . ?
Pt1 O1 C2 C1 28.0(9) . . . . ?
C10 C1 C2 O1 174.6(6) . . . . ?
C11 C1 C2 O1 -1.4(10) . . . . ?
C10 C1 C2 C3 -4.0(9) . . . . ?
C11 C1 C2 C3 -180.0(6) . . . . ?
O1 C2 C3 C4 -179.0(5) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C9 3.5(9) . . . . ?
C2 C3 C4 C5 -173.6(6) . . . . ?
C3 C4 C5 C6 -179.7(6) . . . . ?
C9 C4 C5 C6 3.2(9) . . . . ?
C4 C5 C6 C7 -0.3(10) . . . . ?
C5 C6 C7 C8 -1.9(11) . . . . ?
C6 C7 C8 C9 1.0(12) . . . . ?
C3 C4 C9 C10 -2.4(9) . . . . ?
C5 C4 C9 C10 174.8(6) . . . . ?
C3 C4 C9 C8 178.8(6) . . . . ?
C5 C4 C9 C8 -4.0(9) . . . . ?
C7 C8 C9 C10 -176.8(7) . . . . ?
C7 C8 C9 C4 1.9(11) . . . . ?
C2 C1 C10 C9 5.3(9) . . . . ?
C11 C1 C10 C9 -178.6(6) . . . . ?
C4 C9 C10 C1 -2.0(9) . . . . ?
C8 C9 C10 C1 176.8(6) . . . . ?
C23 N1 C11 C1 177.0(6) . . . . ?
Pt1 N1 C11 C1 3.6(9) . . . . ?
C10 C1 C11 N1 167.6(6) . . . . ?
C2 C1 C11 N1 -16.3(10) . . . . ?
Pt1 O2 C13 C14 -154.6(4) . . . . ?
Pt1 O2 C13 C12 29.1(7) . . . . ?
C21 C12 C13 O2 173.5(6) . . . . ?
C22 C12 C13 O2 0.0(9) . . . . ?
C21 C12 C13 C14 -2.9(8) . . . . ?
C22 C12 C13 C14 -176.4(6) . . . . ?
O2 C13 C14 C15 -177.2(5) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C13 C14 C15 C20 2.2(9) . . . . ?
C13 C14 C15 C16 -177.7(6) . . . . ?
C14 C15 C16 C17 178.6(6) . . . . ?
C20 C15 C16 C17 -1.4(9) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C16 C17 C18 C19 1.6(11) . . . . ?
C17 C18 C19 C20 -3.3(11) . . . . ?
C14 C15 C20 C21 -0.2(8) . . . . ?
C16 C15 C20 C21 179.7(6) . . . . ?
C14 C15 C20 C19 179.8(5) . . . . ?
C16 C15 C20 C19 -0.3(8) . . . . ?
C18 C19 C20 C21 -177.3(6) . . . . ?
C18 C19 C20 C15 2.7(9) . . . . ?
C15 C20 C21 C12 -3.5(9) . . . . ?
C19 C20 C21 C12 176.5(6) . . . . ?
C22 C12 C21 C20 178.9(6) . . . . ?
C13 C12 C21 C20 5.1(9) . . . . ?
C30 N2 C22 C12 173.8(7) . . . . ?
Pt1 N2 C22 C12 0.9(11) . . . . ?
C21 C12 C22 N2 169.5(7) . . . . ?
C13 C12 C22 N2 -16.9(11) . . . . ?
C11 N1 C23 C24 -102.0(8) . . . . ?
Pt1 N1 C23 C24 71.8(7) . . . . ?
N1 C23 C24 C25 -50.0(13) . . . . ?
C23 C24 C25 C26 87.1(16) . . . . ?
C24 C25 C26 C27 -163.9(12) . . . . ?
C25 C26 C27 C28 66(2) . . . . ?
C26 C27 C28 C29 80.2(18) . . . . ?
C27 C28 C29 C30 -146.9(9) . . . . ?
C22 N2 C30 C29 -116.7(10) . . . . ?
Pt1 N2 C30 C29 56.7(10) . . . . ?
C28 C29 C30 N2 42.5(14) . . . . ?
Pt2 O3 C32 C33 -172.2(4) . . . . ?
Pt2 O3 C32 C31 8.2(7) . . . . ?
C40 C31 C32 O3 177.5(5) . . . . ?
C41 C31 C32 O3 3.1(8) . . . . ?
C40 C31 C32 C33 -2.1(7) . . . . ?
C41 C31 C32 C33 -176.5(5) . . . . ?
O3 C32 C33 C34 -178.3(5) . . . . ?
C31 C32 C33 C34 1.3(9) . . . . ?
C32 C33 C34 C35 -179.8(6) . . . . ?
C32 C33 C34 C39 0.7(9) . . . . ?
C33 C34 C35 C36 -178.9(6) . . . . ?
C39 C34 C35 C36 0.7(9) . . . . ?
C34 C35 C36 C37 0.2(10) . . . . ?
C35 C36 C37 C38 -0.9(10) . . . . ?
C36 C37 C38 C39 0.7(10) . . . . ?
C37 C38 C39 C40 -179.2(6) . . . . ?
C37 C38 C39 C34 0.2(9) . . . . ?
C33 C34 C39 C40 -1.9(8) . . . . ?
C35 C34 C39 C40 178.5(5) . . . . ?
C33 C34 C39 C38 178.7(6) . . . . ?
C35 C34 C39 C38 -0.9(8) . . . . ?
C32 C31 C40 C39 0.9(8) . . . . ?
C41 C31 C40 C39 175.7(5) . . . . ?
C38 C39 C40 C31 -179.5(5) . . . . ?
C34 C39 C40 C31 1.1(8) . . . . ?
C42 N3 C41 C31 169.9(5) . . . . ?
Pt2 N3 C41 C31 -0.4(8) . . . . ?
C40 C31 C41 N3 178.1(5) . . . . ?
C32 C31 C41 N3 -7.4(9) . . . . ?
C41 N3 C42 C43 -84.5(6) . . . . ?
Pt2 N3 C42 C43 86.4(5) . . . . ?
N3 C42 C43 C44 -63.0(7) . . . . ?
C42 C43 C44 C45 85.4(7) . . . . ?
C43 C44 C45 C45 -147.7(5) . . . 2_665 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2034342'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32.33 H34.67 Cl0.67 N2 O2 Pt'
_chemical_formula_moiety         'C32.33 H34.67 Cl0.67 N2 O2 Pt'
_chemical_formula_weight         702.12
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.07120(16)
_cell_length_b                   17.85690(17)
_cell_length_c                   26.8416(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     8182.36(13)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    81043
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      29.49
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4176.48
_exptl_absorpt_coefficient_mu    5.223
_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_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_T_max  0.593

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            148976
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             18755
_reflns_number_gt                18248
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0358
_refine_ls_wR_factor_gt          0.0356
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18755
_refine_ls_number_parameters     1027
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0174P)²+6.1668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 8153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0170(10)

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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.64423(2) 0.30667(2) 0.14797(2) 0.01305(3) Uani 1 1 d . . . . .
Pt2 Pt 0.85041(2) 0.67946(2) 0.15094(2) 0.01245(3) Uani 1 1 d . . . . .
Pt3 Pt 0.75781(2) 0.98308(2) 0.40822(2) 0.01313(3) Uani 1 1 d . . . . .
Cl9 Cl 0.69307(6) 0.54795(6) 0.26602(4) 0.0341(2) Uani 1 1 d . . . . .
Cl16 Cl 0.80613(6) 0.42563(6) 0.26199(4) 0.0336(2) Uani 1 1 d . . . . .
O3 O 0.81277(15) 0.78517(14) 0.14907(10) 0.0190(5) Uani 1 1 d . . . . .
O4 O 0.74166(14) 0.87175(13) 0.41018(10) 0.0196(5) Uani 1 1 d . . . . .
O5 O 0.69376(15) 0.20634(14) 0.14031(9) 0.0198(5) Uani 1 1 d . . . . .
O6 O 0.77209(13) 1.09329(13) 0.40128(10) 0.0179(5) Uani 1 1 d . . . . .
O8 O 0.88298(16) 0.57130(14) 0.15242(10) 0.0202(5) Uani 1 1 d . . . . .
O10 O 0.60161(16) 0.41081(14) 0.15346(10) 0.0216(6) Uani 1 1 d . . . . .
N7 N 0.85285(17) 0.68011(15) 0.22606(10) 0.0149(5) Uani 1 1 d . . . . .
N11 N 0.64076(16) 0.99356(15) 0.41774(10) 0.0152(6) Uani 1 1 d . . . . .
N12 N 0.63573(17) 0.31010(17) 0.07315(10) 0.0166(6) Uani 1 1 d . . . . .
N13 N 0.87567(15) 0.97219(16) 0.40354(11) 0.0151(6) Uani 1 1 d . . . . .
N20 N 0.85269(18) 0.68064(16) 0.07613(10) 0.0155(6) Uani 1 1 d . . . . .
N114 N 0.64511(18) 0.29951(15) 0.22286(10) 0.0155(6) Uani 1 1 d . . . . .
C14 C 0.9050(2) 0.6998(2) 0.39476(12) 0.0167(7) Uani 1 1 d . . . . .
C15 C 0.7306(2) 0.83212(19) 0.27179(13) 0.0175(7) Uani 1 1 d . . . . .
H15 H 0.7325 0.8158 0.3055 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7345(2) 0.17168(19) 0.17515(12) 0.0155(7) Uani 1 1 d . . . . .
C18 C 0.6404(2) 0.9850(2) 0.19752(14) 0.0224(7) Uani 1 1 d . . . . .
H18 H 0.6376 1.0013 0.1639 0.027 Uiso 1 1 calc R U . . .
C19 C 0.71725(19) 1.1453(2) 0.40017(13) 0.0149(7) Uani 1 1 d . . . . .
C21 C 1.0058(2) 0.7671(2) 0.07661(13) 0.0180(7) Uani 1 1 d . . . . .
H21A H 0.9988 0.7212 0.0967 0.022 Uiso 1 1 calc R U . . .
H21B H 1.0595 0.7661 0.0627 0.022 Uiso 1 1 calc R U . . .
C22 C 0.7695(2) 0.74520(19) 0.39981(13) 0.0174(7) Uani 1 1 d . . . . .
H22 H 0.7150 0.7348 0.4003 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8224(2) 0.0671(2) 0.19459(13) 0.0168(7) Uani 1 1 d . . . . .
C24 C 0.4224(2) 0.1991(2) 0.18604(15) 0.0237(8) Uani 1 1 d . . . . .
H24A H 0.3691 0.1946 0.2003 0.028 Uiso 1 1 calc R U . . .
H24B H 0.4261 0.2483 0.1692 0.028 Uiso 1 1 calc R U . . .
C25 C 0.5719(2) 1.3949(2) 0.39117(15) 0.0249(9) Uani 1 1 d . . . . .
H25 H 0.5343 1.4341 0.3903 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7261(2) 0.8790(2) 0.17347(13) 0.0182(7) Uani 1 1 d . . . . .
H26 H 0.7240 0.8952 0.1398 0.022 Uiso 1 1 calc R U . . .
C27 C 0.9296(2) 0.7750(2) 0.39750(13) 0.0179(7) Uani 1 1 d . . . . .
H27 H 0.9842 0.7855 0.3969 0.022 Uiso 1 1 calc R U . . .
C28 C 0.8169(2) 0.72831(19) 0.25294(13) 0.0157(7) Uani 1 1 d . . . . .
H28 H 0.8207 0.7219 0.2880 0.019 Uiso 1 1 calc R U . . .
C29 C 0.77035(19) 0.81620(19) 0.18501(12) 0.0154(7) Uani 1 1 d . . . . .
C30 C 0.8707(2) 0.00631(19) 0.17999(14) 0.0181(7) Uani 1 1 d . . . . .
H30 H 0.8812 -0.0016 0.1456 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7948(2) 0.81970(19) 0.40397(13) 0.0160(7) Uani 1 1 d . . . . .
C32 C 0.4884(2) 0.2172(2) 0.07686(15) 0.0240(8) Uani 1 1 d . . . . .
H32A H 0.4337 0.2158 0.0646 0.029 Uiso 1 1 calc R U . . .
H32B H 0.4942 0.2630 0.0972 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8431(2) 0.0277(2) 0.28148(13) 0.0209(7) Uani 1 1 d . . . . .
H33 H 0.8341 0.0346 0.3161 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7276(2) 0.1875(2) 0.22732(12) 0.0165(7) Uani 1 1 d . . . . .
C35 C 0.5483(2) 1.3228(2) 0.39491(14) 0.0219(8) Uani 1 1 d . . . . .
H35 H 0.4939 1.3119 0.3963 0.026 Uiso 1 1 calc R U . . .
C36 C 1.0753(2) 0.7784(2) 0.18553(14) 0.0205(8) Uani 1 1 d . . . . .
H36A H 1.0695 0.7299 0.1682 0.025 Uiso 1 1 calc R U . . .
H36B H 1.1285 0.7801 0.2002 0.025 Uiso 1 1 calc R U . . .
C37 C 0.8227(2) 0.6853(2) 0.39492(12) 0.0163(7) Uani 1 1 d . . . . .
C38 C 0.9983(2) 0.8349(2) 0.11090(13) 0.0187(7) Uani 1 1 d . . . . .
H38A H 0.9490 0.8308 0.1301 0.022 Uiso 1 1 calc R U . . .
H38B H 0.9952 0.8809 0.0904 0.022 Uiso 1 1 calc R U . . .
C39 C 0.85399(19) 0.39136(18) 0.09226(13) 0.0173(7) Uani 1 1 d . . . . .
C40 C 0.7640(2) 0.1398(2) 0.26158(13) 0.0180(7) Uani 1 1 d . . . . .
H40 H 0.7574 0.1492 0.2962 0.022 Uiso 1 1 calc R U . . .
C41 C 0.6395(2) 0.5804(2) 0.04920(14) 0.0200(7) Uani 1 1 d . . . . .
C42 C 0.6815(2) 0.2480(2) 0.24730(13) 0.0174(7) Uani 1 1 d . . . . .
H42 H 0.6775 0.2502 0.2826 0.021 Uiso 1 1 calc R U . . .
C43 C 0.6034(2) 1.2628(2) 0.39677(13) 0.0177(7) Uani 1 1 d . . . . .
C44 C 0.6158(2) 0.4627(2) 0.11965(13) 0.0172(7) Uani 1 1 d . . . . .
C45 C 0.62994(19) 0.59650(19) 0.10097(14) 0.0191(7) Uani 1 1 d . . . . .
C46 C 0.5015(2) 0.1493(2) 0.11052(15) 0.0266(9) Uani 1 1 d . . . . .
H46A H 0.5072 0.1041 0.0895 0.032 Uiso 1 1 calc R U . . .
H46B H 0.5511 0.1562 0.1291 0.032 Uiso 1 1 calc R U . . .
C47 C 1.0674(2) 0.8421(2) 0.14735(15) 0.0210(7) Uani 1 1 d . . . . .
H47A H 1.1165 0.8448 0.1278 0.025 Uiso 1 1 calc R U . . .
H47B H 1.0620 0.8899 0.1656 0.025 Uiso 1 1 calc R U . . .
C48 C 0.5953(2) 0.3510(2) 0.25249(13) 0.0174(7) Uani 1 1 d . . . . .
H48A H 0.6067 0.4032 0.2424 0.021 Uiso 1 1 calc R U . . .
H48B H 0.6091 0.3458 0.2882 0.021 Uiso 1 1 calc R U . . .
C49 C 0.7400(2) 1.22029(19) 0.39631(13) 0.0190(7) Uani 1 1 d . . . . .
H49 H 0.7942 1.2319 0.3948 0.023 Uiso 1 1 calc R U . . .
C50 C 0.6033(2) 1.0554(2) 0.41215(13) 0.0170(7) Uani 1 1 d . . . . .
H50 H 0.5478 1.0521 0.4143 0.020 Uiso 1 1 calc R U . . .
C51 C 0.87751(19) 0.83430(19) 0.40107(13) 0.0153(7) Uani 1 1 d . . . . .
C52 C 0.8877(2) -0.0307(2) 0.26570(14) 0.0223(8) Uani 1 1 d . . . . .
H52 H 0.9092 -0.0647 0.2893 0.027 Uiso 1 1 calc R U . . .
C53 C 0.63447(19) 1.12925(18) 0.40302(13) 0.0152(6) Uani 1 1 d . . . . .
C54 C 0.6050(2) 1.0010(2) 0.28392(16) 0.0269(9) Uani 1 1 d . . . . .
H54 H 0.5783 1.0292 0.3087 0.032 Uiso 1 1 calc R U . . .
C55 C 1.0194(2) 0.7178(2) 0.26474(14) 0.0203(8) Uani 1 1 d . . . . .
H55A H 0.9877 0.7309 0.2944 0.024 Uiso 1 1 calc R U . . .
H55B H 1.0744 0.7124 0.2758 0.024 Uiso 1 1 calc R U . . .
C56 C 0.86678(19) 0.5232(2) 0.11664(13) 0.0153(7) Uani 1 1 d . . . . .
C57 C 0.5806(2) 1.1876(2) 0.40093(13) 0.0186(7) Uani 1 1 d . . . . .
H57 H 0.5264 1.1761 0.4024 0.022 Uiso 1 1 calc R U . . .
C58 C 0.8512(2) 0.5526(2) 0.38500(13) 0.0231(8) Uani 1 1 d . . . . .
H58 H 0.8332 0.5026 0.3812 0.028 Uiso 1 1 calc R U . . .
C59 C 0.6852(2) 1.2791(2) 0.39458(14) 0.0180(7) Uani 1 1 d . . . . .
C60 C 0.6844(2) 0.9197(2) 0.20954(14) 0.0186(7) Uani 1 1 d . . . . .
C61 C 0.6146(2) 0.9087(2) 0.49006(14) 0.0214(8) Uani 1 1 d . . . . .
H61A H 0.5846 0.8632 0.4991 0.026 Uiso 1 1 calc R U . . .
H61B H 0.6709 0.8957 0.4917 0.026 Uiso 1 1 calc R U . . .
C62 C 0.7078(2) 1.3562(2) 0.39032(15) 0.0252(9) Uani 1 1 d . . . . .
H62 H 0.7618 1.3689 0.3887 0.030 Uiso 1 1 calc R U . . .
C63 C 0.9206(2) 1.0273(2) 0.50296(14) 0.0234(8) Uani 1 1 d . . . . .
H63A H 0.8909 0.9811 0.4951 0.028 Uiso 1 1 calc R U . . .
H63B H 0.9742 1.0127 0.5129 0.028 Uiso 1 1 calc R U . . .
C64 C 0.6528(2) 1.4117(2) 0.38861(15) 0.0259(8) Uani 1 1 d . . . . .
H64 H 0.6692 1.4624 0.3857 0.031 Uiso 1 1 calc R U . . .
C65 C 0.6315(2) 0.3714(2) 0.04777(13) 0.0192(8) Uani 1 1 d . . . . .
H65 H 0.6296 0.3666 0.0125 0.023 Uiso 1 1 calc R U . . .
C66 C 0.4351(2) 0.1367(2) 0.14766(17) 0.0278(8) Uani 1 1 d . . . . .
H66A H 0.4454 0.0895 0.1658 0.033 Uiso 1 1 calc R U . . .
H66B H 0.3858 0.1299 0.1287 0.033 Uiso 1 1 calc R U . . .
C67 C 0.7979(2) 0.6093(2) 0.38946(14) 0.0211(8) Uani 1 1 d . . . . .
H67 H 0.7435 0.5980 0.3889 0.025 Uiso 1 1 calc R U . . .
C68 C 0.9911(2) 0.6418(2) 0.24475(14) 0.0184(7) Uani 1 1 d . . . . .
H68A H 1.0027 0.6394 0.2087 0.022 Uiso 1 1 calc R U . . .
H68B H 1.0216 0.6017 0.2613 0.022 Uiso 1 1 calc R U . . .
C69 C 0.5982(2) 0.9688(2) 0.52941(14) 0.0234(8) Uani 1 1 d . . . . .
H69A H 0.5453 0.9894 0.5229 0.028 Uiso 1 1 calc R U . . .
H69B H 0.5963 0.9438 0.5623 0.028 Uiso 1 1 calc R U . . .
C70 C 0.9323(2) 0.5669(2) 0.38596(15) 0.0254(9) Uani 1 1 d . . . . .
H70 H 0.9685 0.5267 0.3833 0.030 Uiso 1 1 calc R U . . .
C71 C 0.9589(2) 0.6388(2) 0.39065(14) 0.0210(8) Uani 1 1 d . . . . .
H71 H 1.0136 0.6483 0.3912 0.025 Uiso 1 1 calc R U . . .
C72 C 0.5947(2) 0.9287(2) 0.43589(14) 0.0196(8) Uani 1 1 d . . . . .
H72A H 0.6053 0.8849 0.4143 0.023 Uiso 1 1 calc R U . . .
H72B H 0.5382 0.9405 0.4334 0.023 Uiso 1 1 calc R U . . .
C73 C 0.4782(2) 0.2608(2) 0.26539(15) 0.0251(8) Uani 1 1 d . . . . .
H73A H 0.4230 0.2667 0.2759 0.030 Uiso 1 1 calc R U . . .
H73B H 0.5090 0.2474 0.2954 0.030 Uiso 1 1 calc R U . . .
C74 C 0.7713(2) 0.79124(19) 0.23593(13) 0.0157(7) Uani 1 1 d . . . . .
C75 C 0.6293(2) 0.2394(2) 0.04395(13) 0.0190(8) Uani 1 1 d . . . . .
H75A H 0.6515 0.1973 0.0633 0.023 Uiso 1 1 calc R U . . .
H75B H 0.6593 0.2440 0.0125 0.023 Uiso 1 1 calc R U . . .
C76 C 0.6368(2) 0.6719(2) 0.11707(15) 0.0230(8) Uani 1 1 d . . . . .
H76 H 0.6315 0.6835 0.1515 0.028 Uiso 1 1 calc R U . . .
C77 C 0.9023(2) -0.0410(2) 0.21444(14) 0.0220(8) Uani 1 1 d . . . . .
H77 H 0.9345 -0.0813 0.2038 0.026 Uiso 1 1 calc R U . . .
C78 C 0.9040(2) 0.6257(2) 0.25227(13) 0.0178(7) Uani 1 1 d . . . . .
H78A H 0.8923 0.5746 0.2400 0.021 Uiso 1 1 calc R U . . .
H78B H 0.8920 0.6269 0.2883 0.021 Uiso 1 1 calc R U . . .
C79 C 0.8616(2) 0.75329(19) 0.04853(13) 0.0172(7) Uani 1 1 d . . . . .
H79A H 0.8440 0.7952 0.0700 0.021 Uiso 1 1 calc R U . . .
H79B H 0.8283 0.7526 0.0183 0.021 Uiso 1 1 calc R U . . .
C80 C 1.0149(2) 0.7830(2) 0.22741(14) 0.0187(7) Uani 1 1 d . . . . .
H80A H 0.9618 0.7839 0.2125 0.022 Uiso 1 1 calc R U . . .
H80B H 1.0223 0.8306 0.2456 0.022 Uiso 1 1 calc R U . . .
C81 C 0.6515(2) 0.6409(2) 0.01547(15) 0.0255(8) Uani 1 1 d . . . . .
H81 H 0.6562 0.6309 -0.0192 0.031 Uiso 1 1 calc R U . . .
C82 C 0.6508(2) 0.7283(2) 0.08351(16) 0.0261(8) Uani 1 1 d . . . . .
H82 H 0.6568 0.7783 0.0950 0.031 Uiso 1 1 calc R U . . .
C83 C 0.7937(2) 1.0831(2) 0.53742(15) 0.0233(8) Uani 1 1 d . . . . .
H83A H 0.7759 1.1206 0.5621 0.028 Uiso 1 1 calc R U . . .
H83B H 0.7868 1.1051 0.5039 0.028 Uiso 1 1 calc R U . . .
C84 C 0.5076(2) 0.3363(2) 0.24614(14) 0.0201(8) Uani 1 1 d . . . . .
H84A H 0.4784 0.3764 0.2636 0.024 Uiso 1 1 calc R U . . .
H84B H 0.4947 0.3399 0.2103 0.024 Uiso 1 1 calc R U . . .
C85 C 0.8529(2) 0.3133(2) 0.10401(14) 0.0220(7) Uani 1 1 d . . . . .
H85 H 0.8617 0.2976 0.1374 0.026 Uiso 1 1 calc R U . . .
C86 C 0.6459(2) 0.9382(2) 0.29693(14) 0.0227(7) Uani 1 1 d . . . . .
H86 H 0.6468 0.9224 0.3307 0.027 Uiso 1 1 calc R U . . .
C87 C 0.6023(2) 1.0242(2) 0.23362(15) 0.0261(8) Uani 1 1 d . . . . .
H87 H 0.5736 1.0678 0.2249 0.031 Uiso 1 1 calc R U . . .
C88 C 0.74831(19) 0.4885(2) 0.22666(14) 0.0219(7) Uani 1 1 d . . . . .
H88A H 0.7827 0.5192 0.2051 0.026 Uiso 1 1 calc R U . . .
H88B H 0.7124 0.4597 0.2049 0.026 Uiso 1 1 calc R U . . .
C89 C 0.8686(2) 0.4469(2) 0.12818(14) 0.0191(8) Uani 1 1 d . . . . .
H89 H 0.8800 0.4321 0.1614 0.023 Uiso 1 1 calc R U . . .
C90 C 0.8390(2) 0.4127(2) 0.04194(14) 0.0194(8) Uani 1 1 d . . . . .
C91 C 0.9474(2) 0.7655(2) 0.03354(13) 0.0188(7) Uani 1 1 d . . . . .
H91A H 0.9629 0.7250 0.0103 0.023 Uiso 1 1 calc R U . . .
H91B H 0.9512 0.8134 0.0152 0.023 Uiso 1 1 calc R U . . .
C92 C 0.92799(19) 1.0386(2) 0.40625(15) 0.0198(7) Uani 1 1 d . . . . .
H92A H 0.9128 1.0747 0.3799 0.024 Uiso 1 1 calc R U . . .
H92B H 0.9826 1.0227 0.3997 0.024 Uiso 1 1 calc R U . . .
C93 C 0.6565(2) 0.7128(2) 0.03211(16) 0.0285(9) Uani 1 1 d . . . . .
H93 H 0.6637 0.7526 0.0091 0.034 Uiso 1 1 calc R U . . .
C94 C 0.8811(2) 1.0680(2) 0.54579(15) 0.0269(9) Uani 1 1 d . . . . .
H94A H 0.9081 1.1164 0.5512 0.032 Uiso 1 1 calc R U . . .
H94B H 0.8873 1.0378 0.5765 0.032 Uiso 1 1 calc R U . . .
C95 C 0.6872(2) 0.8960(2) 0.26018(13) 0.0175(7) Uani 1 1 d . . . . .
C96 C 0.8248(2) 0.3565(2) 0.00571(14) 0.0229(8) Uani 1 1 d . . . . .
H96 H 0.8147 0.3706 -0.0278 0.028 Uiso 1 1 calc R U . . .
C97 C 0.8394(2) 0.2610(2) 0.06815(15) 0.0225(8) Uani 1 1 d . . . . .
H97 H 0.8395 0.2095 0.0768 0.027 Uiso 1 1 calc R U . . .
C98 C 0.6159(2) 0.5374(2) 0.13446(14) 0.0200(8) Uani 1 1 d . . . . .
H98 H 0.6061 0.5489 0.1684 0.024 Uiso 1 1 calc R U . . .
C99 C 0.4829(2) 0.1957(2) 0.22839(15) 0.0250(8) Uani 1 1 d . . . . .
H99A H 0.4757 0.1482 0.2468 0.030 Uiso 1 1 calc R U . . .
H99B H 0.5361 0.1948 0.2136 0.030 Uiso 1 1 calc R U . . .
C100 C 0.91097(19) 0.90851(19) 0.40191(13) 0.0158(7) Uani 1 1 d . . . . .
H100 H 0.9666 0.9107 0.4011 0.019 Uiso 1 1 calc R U . . .
C101 C 0.8384(2) 0.4893(2) 0.03026(13) 0.0188(7) Uani 1 1 d . . . . .
H101 H 0.8295 0.5040 -0.0033 0.023 Uiso 1 1 calc R U . . .
C102 C 0.6384(2) 0.5052(2) 0.03406(14) 0.0209(8) Uani 1 1 d . . . . .
H102 H 0.6440 0.4940 -0.0004 0.025 Uiso 1 1 calc R U . . .
C103 C 0.8502(2) 0.62126(19) 0.04874(13) 0.0173(7) Uani 1 1 d . . . . .
H103 H 0.8481 0.6287 0.0137 0.021 Uiso 1 1 calc R U . . .
C104 C 0.8098(2) 0.0786(2) 0.24669(13) 0.0160(7) Uani 1 1 d . . . . .
C105 C 0.8254(2) 0.2821(2) 0.01842(15) 0.0245(8) Uani 1 1 d . . . . .
H105 H 0.8163 0.2449 -0.0062 0.029 Uiso 1 1 calc R U . . .
C106 C 0.7418(2) 1.0142(2) 0.54162(14) 0.0217(7) Uani 1 1 d . . . . .
H10A H 0.7481 0.9917 0.5751 0.026 Uiso 1 1 calc R U . . .
H10B H 0.7582 0.9766 0.5166 0.026 Uiso 1 1 calc R U . . .
C107 C 0.5426(2) 0.2235(2) 0.03212(14) 0.0256(8) Uani 1 1 d . . . . .
H10C H 0.5228 0.2640 0.0103 0.031 Uiso 1 1 calc R U . . .
H10D H 0.5395 0.1762 0.0130 0.031 Uiso 1 1 calc R U . . .
C108 C 0.6295(2) 0.4465(2) 0.06768(13) 0.0169(7) Uani 1 1 d . . . . .
C109 C 0.8503(2) 0.54450(19) 0.06605(12) 0.0160(7) Uani 1 1 d . . . . .
C110 C 0.6553(2) 1.0345(2) 0.53324(13) 0.0223(8) Uani 1 1 d . . . . .
H11A H 0.6381 1.0671 0.5610 0.027 Uiso 1 1 calc R U . . .
H11B H 0.6514 1.0643 0.5022 0.027 Uiso 1 1 calc R U . . .
C111 C 0.9245(2) 1.0773(2) 0.45629(14) 0.0212(8) Uani 1 1 d . . . . .
H11C H 0.8780 1.1105 0.4564 0.025 Uiso 1 1 calc R U . . .
H11D H 0.9712 1.1098 0.4593 0.025 Uiso 1 1 calc R U . . .
C112 C 0.7842(2) 0.1138(2) 0.16035(12) 0.0161(7) Uani 1 1 d . . . . .
H112 H 0.7925 0.1057 0.1258 0.019 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O5 1.992(2) . ?
Pt1 O10 2.002(3) . ?
Pt1 N12 2.015(3) . ?
Pt1 N114 2.014(3) . ?
Pt2 O3 1.995(2) . ?
Pt2 N20 2.009(3) . ?
Pt2 O8 2.010(3) . ?
Pt2 N7 2.017(3) . ?
Pt3 O6 1.992(2) . ?
Pt3 O4 2.008(2) . ?
Pt3 N11 2.023(3) . ?
Pt3 N13 2.025(3) . ?
Cl9 C88 1.770(4) . ?
Cl16 C88 1.770(4) . ?
O3 C29 1.327(4) . ?
O4 C31 1.310(4) . ?
O5 C17 1.320(4) . ?
O6 C19 1.319(4) . ?
O8 C56 1.318(4) . ?
O10 C44 1.320(4) . ?
N7 C28 1.280(4) . ?
N7 C78 1.484(4) . ?
N11 C50 1.286(4) . ?
N11 C72 1.482(4) . ?
N12 C65 1.291(5) . ?
N12 C75 1.491(4) . ?
N13 C100 1.288(4) . ?
N13 C92 1.487(4) . ?
N20 C103 1.291(4) . ?
N20 C79 1.502(4) . ?
N114 C42 1.290(5) . ?
N114 C48 1.483(4) . ?
C14 C27 1.409(5) . ?
C14 C37 1.428(5) . ?
C14 C71 1.431(5) . ?
C15 C74 1.394(5) . ?
C15 C95 1.396(5) . ?
C15 H15 0.9500 . ?
C17 C112 1.395(5) . ?
C17 C34 1.433(4) . ?
C18 C87 1.361(5) . ?
C18 C60 1.424(5) . ?
C18 H18 0.9500 . ?
C19 C49 1.397(5) . ?
C19 C53 1.444(5) . ?
C21 C38 1.526(5) . ?
C21 C91 1.527(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C31 1.403(5) . ?
C22 C37 1.410(5) . ?
C22 H22 0.9500 . ?
C23 C112 1.402(5) . ?
C23 C30 1.418(5) . ?
C23 C104 1.430(5) . ?
C24 C66 1.533(5) . ?
C24 C99 1.538(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C35 1.353(6) . ?
C25 C64 1.415(6) . ?
C25 H25 0.9500 . ?
C26 C29 1.387(5) . ?
C26 C60 1.405(5) . ?
C26 H26 0.9500 . ?
C27 C51 1.386(5) . ?
C27 H27 0.9500 . ?
C28 C74 1.441(5) . ?
C28 H28 0.9500 . ?
C29 C74 1.438(5) . ?
C30 C77 1.363(5) . ?
C30 H30 0.9500 . ?
C31 C51 1.437(5) . ?
C32 C107 1.520(5) . ?
C32 C46 1.529(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C52 1.360(5) . ?
C33 C104 1.421(5) . ?
C33 H33 0.9500 . ?
C34 C40 1.399(5) . ?
C34 C42 1.440(5) . ?
C35 C43 1.426(5) . ?
C35 H35 0.9500 . ?
C36 C80 1.528(5) . ?
C36 C47 1.536(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C67 1.430(5) . ?
C38 C47 1.538(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C89 1.405(5) . ?
C39 C90 1.426(5) . ?
C39 C85 1.430(5) . ?
C40 C104 1.403(5) . ?
C40 H40 0.9500 . ?
C41 C102 1.403(5) . ?
C41 C81 1.424(5) . ?
C41 C45 1.428(5) . ?
C42 H42 0.9500 . ?
C43 C57 1.403(5) . ?
C43 C59 1.428(5) . ?
C44 C98 1.391(5) . ?
C44 C108 1.444(5) . ?
C45 C98 1.407(5) . ?
C45 C76 1.420(5) . ?
C46 C66 1.527(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C84 1.530(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C59 1.407(5) . ?
C49 H49 0.9500 . ?
C50 C53 1.443(5) . ?
C50 H50 0.9500 . ?
C51 C100 1.443(5) . ?
C52 C77 1.410(5) . ?
C52 H52 0.9500 . ?
C53 C57 1.391(5) . ?
C54 C86 1.367(5) . ?
C54 C87 1.413(6) . ?
C54 H54 0.9500 . ?
C55 C80 1.537(5) . ?
C55 C68 1.538(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C89 1.398(5) . ?
C56 C109 1.438(5) . ?
C57 H57 0.9500 . ?
C58 C67 1.366(5) . ?
C58 C70 1.408(6) . ?
C58 H58 0.9500 . ?
C59 C62 1.434(5) . ?
C60 C95 1.424(5) . ?
C61 C69 1.532(5) . ?
C61 C72 1.535(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.366(5) . ?
C62 H62 0.9500 . ?
C63 C94 1.518(5) . ?
C63 C111 1.540(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 0.9500 . ?
C65 C108 1.444(5) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67 0.9500 . ?
C68 C78 1.528(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C110 1.529(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.368(6) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C84 1.527(5) . ?
C73 C99 1.532(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C75 C107 1.540(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C82 1.372(5) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C91 1.534(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C93 1.363(6) . ?
C81 H81 0.9500 . ?
C82 C93 1.410(6) . ?
C82 H82 0.9500 . ?
C83 C106 1.520(5) . ?
C83 C94 1.533(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C97 1.360(5) . ?
C85 H85 0.9500 . ?
C86 C95 1.427(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89 0.9500 . ?
C90 C101 1.403(5) . ?
C90 C96 1.419(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C111 1.512(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C96 C105 1.372(6) . ?
C96 H96 0.9500 . ?
C97 C105 1.407(6) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H100 0.9500 . ?
C101 C109 1.392(5) . ?
C101 H101 0.9500 . ?
C102 C108 1.392(5) . ?
C102 H102 0.9500 . ?
C103 C109 1.447(5) . ?
C103 H103 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.538(5) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H112 0.9500 . ?

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
O5 Pt1 O10 175.75(11) . . ?
O5 Pt1 N12 87.42(11) . . ?
O10 Pt1 N12 91.08(12) . . ?
O5 Pt1 N114 92.46(11) . . ?
O10 Pt1 N114 89.33(11) . . ?
N12 Pt1 N114 175.85(12) . . ?
O3 Pt2 N20 88.34(11) . . ?
O3 Pt2 O8 177.24(11) . . ?
N20 Pt2 O8 91.41(11) . . ?
O3 Pt2 N7 91.51(11) . . ?
N20 Pt2 N7 177.53(12) . . ?
O8 Pt2 N7 88.86(11) . . ?
O6 Pt3 O4 176.05(11) . . ?
O6 Pt3 N11 92.37(10) . . ?
O4 Pt3 N11 87.29(10) . . ?
O6 Pt3 N13 88.14(11) . . ?
O4 Pt3 N13 92.46(11) . . ?
N11 Pt3 N13 176.29(12) . . ?
C29 O3 Pt2 123.5(2) . . ?
C31 O4 Pt3 127.2(2) . . ?
C17 O5 Pt1 124.9(2) . . ?
C19 O6 Pt3 127.7(2) . . ?
C56 O8 Pt2 123.6(2) . . ?
C44 O10 Pt1 122.4(2) . . ?
C28 N7 C78 117.1(3) . . ?
C28 N7 Pt2 123.9(2) . . ?
C78 N7 Pt2 118.8(2) . . ?
C50 N11 C72 116.5(3) . . ?
C50 N11 Pt3 123.8(2) . . ?
C72 N11 Pt3 119.5(2) . . ?
C65 N12 C75 115.9(3) . . ?
C65 N12 Pt1 123.8(3) . . ?
C75 N12 Pt1 120.2(2) . . ?
C100 N13 C92 115.2(3) . . ?
C100 N13 Pt3 123.5(2) . . ?
C92 N13 Pt3 121.1(2) . . ?
C103 N20 C79 115.6(3) . . ?
C103 N20 Pt2 124.1(2) . . ?
C79 N20 Pt2 120.3(2) . . ?
C42 N114 C48 116.5(3) . . ?
C42 N114 Pt1 123.8(2) . . ?
C48 N114 Pt1 119.4(2) . . ?
C27 C14 C37 117.8(3) . . ?
C27 C14 C71 122.5(3) . . ?
C37 C14 C71 119.6(3) . . ?
C74 C15 C95 122.6(3) . . ?
C74 C15 H15 118.7 . . ?
C95 C15 H15 118.7 . . ?
O5 C17 C112 117.8(3) . . ?
O5 C17 C34 123.8(3) . . ?
C112 C17 C34 118.3(3) . . ?
C87 C18 C60 120.8(4) . . ?
C87 C18 H18 119.6 . . ?
C60 C18 H18 119.6 . . ?
O6 C19 C49 118.6(3) . . ?
O6 C19 C53 123.6(3) . . ?
C49 C19 C53 117.8(3) . . ?
C38 C21 C91 114.7(3) . . ?
C38 C21 H21A 108.6 . . ?
C91 C21 H21A 108.6 . . ?
C38 C21 H21B 108.6 . . ?
C91 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C31 C22 C37 121.9(3) . . ?
C31 C22 H22 119.0 . . ?
C37 C22 H22 119.0 . . ?
C112 C23 C30 123.0(3) . . ?
C112 C23 C104 119.1(3) . . ?
C30 C23 C104 117.9(3) . . ?
C66 C24 C99 111.9(3) . . ?
C66 C24 H24A 109.2 . . ?
C99 C24 H24A 109.2 . . ?
C66 C24 H24B 109.2 . . ?
C99 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C35 C25 C64 119.8(4) . . ?
C35 C25 H25 120.1 . . ?
C64 C25 H25 120.1 . . ?
C29 C26 C60 122.7(3) . . ?
C29 C26 H26 118.6 . . ?
C60 C26 H26 118.6 . . ?
C51 C27 C14 122.6(3) . . ?
C51 C27 H27 118.7 . . ?
C14 C27 H27 118.7 . . ?
N7 C28 C74 127.2(3) . . ?
N7 C28 H28 116.4 . . ?
C74 C28 H28 116.4 . . ?
O3 C29 C26 118.2(3) . . ?
O3 C29 C74 123.7(3) . . ?
C26 C29 C74 118.0(3) . . ?
C77 C30 C23 121.1(3) . . ?
C77 C30 H30 119.5 . . ?
C23 C30 H30 119.5 . . ?
O4 C31 C22 118.0(3) . . ?
O4 C31 C51 124.0(3) . . ?
C22 C31 C51 118.0(3) . . ?
C107 C32 C46 115.9(3) . . ?
C107 C32 H32A 108.3 . . ?
C46 C32 H32A 108.3 . . ?
C107 C32 H32B 108.3 . . ?
C46 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C52 C33 C104 120.6(3) . . ?
C52 C33 H33 119.7 . . ?
C104 C33 H33 119.7 . . ?
C40 C34 C17 119.1(3) . . ?
C40 C34 C42 117.0(3) . . ?
C17 C34 C42 123.8(3) . . ?
C25 C35 C43 121.4(3) . . ?
C25 C35 H35 119.3 . . ?
C43 C35 H35 119.3 . . ?
C80 C36 C47 113.1(3) . . ?
C80 C36 H36A 109.0 . . ?
C47 C36 H36A 109.0 . . ?
C80 C36 H36B 109.0 . . ?
C47 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C22 C37 C14 119.7(3) . . ?
C22 C37 C67 122.6(3) . . ?
C14 C37 C67 117.6(3) . . ?
C21 C38 C47 112.7(3) . . ?
C21 C38 H38A 109.1 . . ?
C47 C38 H38A 109.1 . . ?
C21 C38 H38B 109.1 . . ?
C47 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C89 C39 C90 119.5(3) . . ?
C89 C39 C85 122.6(3) . . ?
C90 C39 C85 117.8(3) . . ?
C34 C40 C104 122.3(3) . . ?
C34 C40 H40 118.8 . . ?
C104 C40 H40 118.8 . . ?
C102 C41 C81 122.9(3) . . ?
C102 C41 C45 118.2(3) . . ?
C81 C41 C45 118.9(3) . . ?
N114 C42 C34 127.5(3) . . ?
N114 C42 H42 116.2 . . ?
C34 C42 H42 116.2 . . ?
C57 C43 C59 118.0(3) . . ?
C57 C43 C35 122.6(3) . . ?
C59 C43 C35 119.4(3) . . ?
O10 C44 C98 118.5(3) . . ?
O10 C44 C108 123.6(3) . . ?
C98 C44 C108 117.9(3) . . ?
C98 C45 C76 122.1(4) . . ?
C98 C45 C41 119.3(3) . . ?
C76 C45 C41 118.5(3) . . ?
C66 C46 C32 113.2(3) . . ?
C66 C46 H46A 108.9 . . ?
C32 C46 H46A 108.9 . . ?
C66 C46 H46B 108.9 . . ?
C32 C46 H46B 108.9 . . ?
H46A C46 H46B 107.8 . . ?
C36 C47 C38 115.5(3) . . ?
C36 C47 H47A 108.4 . . ?
C38 C47 H47A 108.4 . . ?
C36 C47 H47B 108.4 . . ?
C38 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
N114 C48 C84 113.3(3) . . ?
N114 C48 H48A 108.9 . . ?
C84 C48 H48A 108.9 . . ?
N114 C48 H48B 108.9 . . ?
C84 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C19 C49 C59 122.2(3) . . ?
C19 C49 H49 118.9 . . ?
C59 C49 H49 118.9 . . ?
N11 C50 C53 128.4(3) . . ?
N11 C50 H50 115.8 . . ?
C53 C50 H50 115.8 . . ?
C27 C51 C31 119.7(3) . . ?
C27 C51 C100 116.6(3) . . ?
C31 C51 C100 123.7(3) . . ?
C33 C52 C77 120.1(3) . . ?
C33 C52 H52 119.9 . . ?
C77 C52 H52 119.9 . . ?
C57 C53 C50 116.6(3) . . ?
C57 C53 C19 119.7(3) . . ?
C50 C53 C19 123.5(3) . . ?
C86 C54 C87 120.1(4) . . ?
C86 C54 H54 120.0 . . ?
C87 C54 H54 120.0 . . ?
C80 C55 C68 115.1(3) . . ?
C80 C55 H55A 108.5 . . ?
C68 C55 H55A 108.5 . . ?
C80 C55 H55B 108.5 . . ?
C68 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
O8 C56 C89 118.0(3) . . ?
O8 C56 C109 123.9(3) . . ?
C89 C56 C109 118.1(3) . . ?
C53 C57 C43 122.5(3) . . ?
C53 C57 H57 118.7 . . ?
C43 C57 H57 118.7 . . ?
C67 C58 C70 121.3(4) . . ?
C67 C58 H58 119.4 . . ?
C70 C58 H58 119.4 . . ?
C49 C59 C43 119.7(3) . . ?
C49 C59 C62 122.8(3) . . ?
C43 C59 C62 117.5(3) . . ?
C26 C60 C95 119.2(3) . . ?
C26 C60 C18 122.3(3) . . ?
C95 C60 C18 118.5(3) . . ?
C69 C61 C72 116.7(3) . . ?
C69 C61 H61A 108.1 . . ?
C72 C61 H61A 108.1 . . ?
C69 C61 H61B 108.1 . . ?
C72 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C64 C62 C59 121.0(4) . . ?
C64 C62 H62 119.5 . . ?
C59 C62 H62 119.5 . . ?
C94 C63 C111 111.0(3) . . ?
C94 C63 H63A 109.4 . . ?
C111 C63 H63A 109.4 . . ?
C94 C63 H63B 109.4 . . ?
C111 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C62 C64 C25 121.0(4) . . ?
C62 C64 H64 119.5 . . ?
C25 C64 H64 119.5 . . ?
N12 C65 C108 126.4(3) . . ?
N12 C65 H65 116.8 . . ?
C108 C65 H65 116.8 . . ?
C46 C66 C24 115.9(3) . . ?
C46 C66 H66A 108.3 . . ?
C24 C66 H66A 108.3 . . ?
C46 C66 H66B 108.3 . . ?
C24 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C58 C67 C37 121.0(3) . . ?
C58 C67 H67 119.5 . . ?
C37 C67 H67 119.5 . . ?
C78 C68 C55 115.2(3) . . ?
C78 C68 H68A 108.5 . . ?
C55 C68 H68A 108.5 . . ?
C78 C68 H68B 108.5 . . ?
C55 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C110 C69 C61 117.9(3) . . ?
C110 C69 H69A 107.8 . . ?
C61 C69 H69A 107.8 . . ?
C110 C69 H69B 107.8 . . ?
C61 C69 H69B 107.8 . . ?
H69A C69 H69B 107.2 . . ?
C71 C70 C58 119.9(4) . . ?
C71 C70 H70 120.1 . . ?
C58 C70 H70 120.1 . . ?
C70 C71 C14 120.6(4) . . ?
C70 C71 H71 119.7 . . ?
C14 C71 H71 119.7 . . ?
N11 C72 C61 112.1(3) . . ?
N11 C72 H72A 109.2 . . ?
C61 C72 H72A 109.2 . . ?
N11 C72 H72B 109.2 . . ?
C61 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C84 C73 C99 115.7(3) . . ?
C84 C73 H73A 108.4 . . ?
C99 C73 H73A 108.4 . . ?
C84 C73 H73B 108.4 . . ?
C99 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
C15 C74 C29 119.2(3) . . ?
C15 C74 C28 117.3(3) . . ?
C29 C74 C28 123.3(3) . . ?
N12 C75 C107 109.6(3) . . ?
N12 C75 H75A 109.7 . . ?
C107 C75 H75A 109.7 . . ?
N12 C75 H75B 109.7 . . ?
C107 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C82 C76 C45 120.7(4) . . ?
C82 C76 H76 119.7 . . ?
C45 C76 H76 119.7 . . ?
C30 C77 C52 120.8(4) . . ?
C30 C77 H77 119.6 . . ?
C52 C77 H77 119.6 . . ?
N7 C78 C68 112.7(3) . . ?
N7 C78 H78A 109.0 . . ?
C68 C78 H78A 109.0 . . ?
N7 C78 H78B 109.0 . . ?
C68 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
N20 C79 C91 110.4(3) . . ?
N20 C79 H79A 109.6 . . ?
C91 C79 H79A 109.6 . . ?
N20 C79 H79B 109.6 . . ?
C91 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C36 C80 C55 113.9(3) . . ?
C36 C80 H80A 108.8 . . ?
C55 C80 H80A 108.8 . . ?
C36 C80 H80B 108.8 . . ?
C55 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C93 C81 C41 121.0(4) . . ?
C93 C81 H81 119.5 . . ?
C41 C81 H81 119.5 . . ?
C76 C82 C93 120.7(4) . . ?
C76 C82 H82 119.6 . . ?
C93 C82 H82 119.6 . . ?
C106 C83 C94 114.5(3) . . ?
C106 C83 H83A 108.6 . . ?
C94 C83 H83A 108.6 . . ?
C106 C83 H83B 108.6 . . ?
C94 C83 H83B 108.6 . . ?
H83A C83 H83B 107.6 . . ?
C73 C84 C48 115.7(3) . . ?
C73 C84 H84A 108.3 . . ?
C48 C84 H84A 108.3 . . ?
C73 C84 H84B 108.3 . . ?
C48 C84 H84B 108.3 . . ?
H84A C84 H84B 107.4 . . ?
C97 C85 C39 121.0(3) . . ?
C97 C85 H85 119.5 . . ?
C39 C85 H85 119.5 . . ?
C54 C86 C95 120.6(4) . . ?
C54 C86 H86 119.7 . . ?
C95 C86 H86 119.7 . . ?
C18 C87 C54 120.9(4) . . ?
C18 C87 H87 119.5 . . ?
C54 C87 H87 119.5 . . ?
Cl9 C88 Cl16 111.0(2) . . ?
Cl9 C88 H88A 109.4 . . ?
Cl16 C88 H88A 109.4 . . ?
Cl9 C88 H88B 109.4 . . ?
Cl16 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C56 C89 C39 122.2(3) . . ?
C56 C89 H89 118.9 . . ?
C39 C89 H89 118.9 . . ?
C101 C90 C96 122.4(4) . . ?
C101 C90 C39 118.3(3) . . ?
C96 C90 C39 119.4(3) . . ?
C21 C91 C79 115.3(3) . . ?
C21 C91 H91A 108.4 . . ?
C79 C91 H91A 108.4 . . ?
C21 C91 H91B 108.4 . . ?
C79 C91 H91B 108.4 . . ?
H91A C91 H91B 107.5 . . ?
N13 C92 C111 112.6(3) . . ?
N13 C92 H92A 109.1 . . ?
C111 C92 H92A 109.1 . . ?
N13 C92 H92B 109.1 . . ?
C111 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C81 C93 C82 120.1(4) . . ?
C81 C93 H93 120.0 . . ?
C82 C93 H93 120.0 . . ?
C63 C94 C83 113.9(3) . . ?
C63 C94 H94A 108.8 . . ?
C83 C94 H94A 108.8 . . ?
C63 C94 H94B 108.8 . . ?
C83 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
C15 C95 C60 118.3(3) . . ?
C15 C95 C86 122.6(3) . . ?
C60 C95 C86 119.1(3) . . ?
C105 C96 C90 120.9(4) . . ?
C105 C96 H96 119.5 . . ?
C90 C96 H96 119.5 . . ?
C85 C97 C105 121.2(3) . . ?
C85 C97 H97 119.4 . . ?
C105 C97 H97 119.4 . . ?
C44 C98 C45 122.5(3) . . ?
C44 C98 H98 118.8 . . ?
C45 C98 H98 118.8 . . ?
C73 C99 C24 114.4(3) . . ?
C73 C99 H99A 108.7 . . ?
C24 C99 H99A 108.7 . . ?
C73 C99 H99B 108.7 . . ?
C24 C99 H99B 108.7 . . ?
H99A C99 H99B 107.6 . . ?
N13 C100 C51 128.8(3) . . ?
N13 C100 H100 115.6 . . ?
C51 C100 H100 115.6 . . ?
C109 C101 C90 122.3(3) . . ?
C109 C101 H101 118.8 . . ?
C90 C101 H101 118.8 . . ?
C108 C102 C41 122.3(3) . . ?
C108 C102 H102 118.8 . . ?
C41 C102 H102 118.8 . . ?
N20 C103 C109 126.5(3) . . ?
N20 C103 H103 116.7 . . ?
C109 C103 H103 116.7 . . ?
C40 C104 C33 122.3(3) . . ?
C40 C104 C23 118.3(3) . . ?
C33 C104 C23 119.4(3) . . ?
C96 C105 C97 119.7(4) . . ?
C96 C105 H105 120.2 . . ?
C97 C105 H105 120.2 . . ?
C83 C106 C110 111.0(3) . . ?
C83 C106 H10A 109.4 . . ?
C110 C106 H10A 109.4 . . ?
C83 C106 H10B 109.4 . . ?
C110 C106 H10B 109.4 . . ?
H10A C106 H10B 108.0 . . ?
C32 C107 C75 115.8(3) . . ?
C32 C107 H10C 108.3 . . ?
C75 C107 H10C 108.3 . . ?
C32 C107 H10D 108.3 . . ?
C75 C107 H10D 108.3 . . ?
H10C C107 H10D 107.4 . . ?
C102 C108 C65 117.2(3) . . ?
C102 C108 C44 119.5(3) . . ?
C65 C108 C44 123.2(3) . . ?
C101 C109 C56 119.6(3) . . ?
C101 C109 C103 116.7(3) . . ?
C56 C109 C103 123.6(3) . . ?
C69 C110 C106 116.1(3) . . ?
C69 C110 H11A 108.3 . . ?
C106 C110 H11A 108.3 . . ?
C69 C110 H11B 108.3 . . ?
C106 C110 H11B 108.3 . . ?
H11A C110 H11B 107.4 . . ?
C92 C111 C63 117.3(3) . . ?
C92 C111 H11C 108.0 . . ?
C63 C111 H11C 108.0 . . ?
C92 C111 H11D 108.0 . . ?
C63 C111 H11D 108.0 . . ?
H11C C111 H11D 107.2 . . ?
C17 C112 C23 122.5(3) . . ?
C17 C112 H112 118.8 . . ?
C23 C112 H112 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O5 C17 C112 -161.3(2) . . . . ?
Pt1 O5 C17 C34 22.0(5) . . . . ?
Pt3 O6 C19 C49 178.4(2) . . . . ?
Pt3 O6 C19 C53 -1.3(5) . . . . ?
C37 C14 C27 C51 1.0(5) . . . . ?
C71 C14 C27 C51 179.4(3) . . . . ?
C78 N7 C28 C74 172.7(3) . . . . ?
Pt2 N7 C28 C74 -2.3(5) . . . . ?
Pt2 O3 C29 C26 -158.9(3) . . . . ?
Pt2 O3 C29 C74 25.1(4) . . . . ?
C60 C26 C29 O3 -174.6(3) . . . . ?
C60 C26 C29 C74 1.6(5) . . . . ?
C112 C23 C30 C77 -175.3(3) . . . . ?
C104 C23 C30 C77 1.8(5) . . . . ?
Pt3 O4 C31 C22 -171.2(2) . . . . ?
Pt3 O4 C31 C51 8.7(5) . . . . ?
C37 C22 C31 O4 -177.6(3) . . . . ?
C37 C22 C31 C51 2.5(5) . . . . ?
O5 C17 C34 C40 169.9(3) . . . . ?
C112 C17 C34 C40 -6.7(5) . . . . ?
O5 C17 C34 C42 -6.6(6) . . . . ?
C112 C17 C34 C42 176.7(3) . . . . ?
C64 C25 C35 C43 0.6(6) . . . . ?
C31 C22 C37 C14 0.8(5) . . . . ?
C31 C22 C37 C67 -178.5(3) . . . . ?
C27 C14 C37 C22 -2.6(5) . . . . ?
C71 C14 C37 C22 178.9(3) . . . . ?
C27 C14 C37 C67 176.7(3) . . . . ?
C71 C14 C37 C67 -1.7(5) . . . . ?
C91 C21 C38 C47 -169.1(3) . . . . ?
C17 C34 C40 C104 2.7(5) . . . . ?
C42 C34 C40 C104 179.5(3) . . . . ?
C48 N114 C42 C34 174.1(3) . . . . ?
Pt1 N114 C42 C34 0.3(5) . . . . ?
C40 C34 C42 N114 177.8(4) . . . . ?
C17 C34 C42 N114 -5.6(6) . . . . ?
C25 C35 C43 C57 179.6(4) . . . . ?
C25 C35 C43 C59 -0.1(6) . . . . ?
Pt1 O10 C44 C98 -152.0(3) . . . . ?
Pt1 O10 C44 C108 29.6(5) . . . . ?
C102 C41 C45 C98 -3.2(5) . . . . ?
C81 C41 C45 C98 178.3(3) . . . . ?
C102 C41 C45 C76 175.4(3) . . . . ?
C81 C41 C45 C76 -3.1(5) . . . . ?
C107 C32 C46 C66 -167.4(3) . . . . ?
C80 C36 C47 C38 -75.0(4) . . . . ?
C21 C38 C47 C36 -64.6(4) . . . . ?
C42 N114 C48 C84 -106.2(4) . . . . ?
Pt1 N114 C48 C84 67.8(3) . . . . ?
O6 C19 C49 C59 179.6(3) . . . . ?
C53 C19 C49 C59 -0.7(5) . . . . ?
C72 N11 C50 C53 169.1(3) . . . . ?
Pt3 N11 C50 C53 -6.2(5) . . . . ?
C14 C27 C51 C31 2.3(5) . . . . ?
C14 C27 C51 C100 -178.0(3) . . . . ?
O4 C31 C51 C27 176.1(3) . . . . ?
C22 C31 C51 C27 -4.1(5) . . . . ?
O4 C31 C51 C100 -3.6(6) . . . . ?
C22 C31 C51 C100 176.3(3) . . . . ?
C104 C33 C52 C77 0.7(6) . . . . ?
N11 C50 C53 C57 -176.8(4) . . . . ?
N11 C50 C53 C19 -2.0(6) . . . . ?
O6 C19 C53 C57 -179.2(3) . . . . ?
C49 C19 C53 C57 1.2(5) . . . . ?
O6 C19 C53 C50 6.2(5) . . . . ?
C49 C19 C53 C50 -173.5(3) . . . . ?
Pt2 O8 C56 C89 -159.2(3) . . . . ?
Pt2 O8 C56 C109 23.3(5) . . . . ?
C50 C53 C57 C43 174.2(3) . . . . ?
C19 C53 C57 C43 -0.9(5) . . . . ?
C59 C43 C57 C53 0.1(5) . . . . ?
C35 C43 C57 C53 -179.6(3) . . . . ?
C19 C49 C59 C43 0.0(6) . . . . ?
C19 C49 C59 C62 -179.6(4) . . . . ?
C57 C43 C59 C49 0.4(5) . . . . ?
C35 C43 C59 C49 -179.9(3) . . . . ?
C57 C43 C59 C62 180.0(3) . . . . ?
C35 C43 C59 C62 -0.3(5) . . . . ?
C29 C26 C60 C95 0.1(5) . . . . ?
C29 C26 C60 C18 178.7(3) . . . . ?
C87 C18 C60 C26 -178.2(4) . . . . ?
C87 C18 C60 C95 0.4(5) . . . . ?
C49 C59 C62 C64 179.8(4) . . . . ?
C43 C59 C62 C64 0.2(6) . . . . ?
C59 C62 C64 C25 0.2(6) . . . . ?
C35 C25 C64 C62 -0.6(6) . . . . ?
C75 N12 C65 C108 174.3(3) . . . . ?
Pt1 N12 C65 C108 -2.2(5) . . . . ?
C32 C46 C66 C24 -63.3(5) . . . . ?
C99 C24 C66 C46 -78.0(4) . . . . ?
C70 C58 C67 C37 0.4(6) . . . . ?
C22 C37 C67 C58 -179.8(3) . . . . ?
C14 C37 C67 C58 0.9(5) . . . . ?
C80 C55 C68 C78 -89.9(4) . . . . ?
C72 C61 C69 C110 -76.4(4) . . . . ?
C67 C58 C70 C71 -1.0(6) . . . . ?
C58 C70 C71 C14 0.2(6) . . . . ?
C27 C14 C71 C70 -177.2(4) . . . . ?
C37 C14 C71 C70 1.2(5) . . . . ?
C50 N11 C72 C61 -107.8(4) . . . . ?
Pt3 N11 C72 C61 67.7(3) . . . . ?
C69 C61 C72 N11 61.6(4) . . . . ?
C95 C15 C74 C29 1.3(5) . . . . ?
C95 C15 C74 C28 177.2(3) . . . . ?
O3 C29 C74 C15 173.7(3) . . . . ?
C26 C29 C74 C15 -2.3(5) . . . . ?
O3 C29 C74 C28 -1.9(5) . . . . ?
C26 C29 C74 C28 -177.9(3) . . . . ?
N7 C28 C74 C15 173.6(3) . . . . ?
N7 C28 C74 C29 -10.7(6) . . . . ?
C65 N12 C75 C107 -79.6(4) . . . . ?
Pt1 N12 C75 C107 97.1(3) . . . . ?
C98 C45 C76 C82 179.7(3) . . . . ?
C41 C45 C76 C82 1.2(5) . . . . ?
C23 C30 C77 C52 0.0(6) . . . . ?
C33 C52 C77 C30 -1.4(6) . . . . ?
C28 N7 C78 C68 -106.9(4) . . . . ?
Pt2 N7 C78 C68 68.4(3) . . . . ?
C55 C68 C78 N7 61.9(4) . . . . ?
C103 N20 C79 C91 -79.6(4) . . . . ?
Pt2 N20 C79 C91 97.6(3) . . . . ?
C47 C36 C80 C55 177.4(3) . . . . ?
C68 C55 C80 C36 -71.5(4) . . . . ?
C102 C41 C81 C93 -176.4(4) . . . . ?
C45 C41 C81 C93 2.1(6) . . . . ?
C45 C76 C82 C93 1.9(6) . . . . ?
C99 C73 C84 C48 -87.4(4) . . . . ?
N114 C48 C84 C73 65.1(4) . . . . ?
C89 C39 C85 C97 -179.3(3) . . . . ?
C90 C39 C85 C97 1.2(5) . . . . ?
C87 C54 C86 C95 0.9(6) . . . . ?
C60 C18 C87 C54 -0.4(6) . . . . ?
C86 C54 C87 C18 -0.3(6) . . . . ?
O8 C56 C89 C39 -178.5(3) . . . . ?
C109 C56 C89 C39 -0.8(5) . . . . ?
C90 C39 C89 C56 1.9(5) . . . . ?
C85 C39 C89 C56 -177.7(3) . . . . ?
C89 C39 C90 C101 -0.9(5) . . . . ?
C85 C39 C90 C101 178.7(3) . . . . ?
C89 C39 C90 C96 179.6(3) . . . . ?
C85 C39 C90 C96 -0.8(5) . . . . ?
C38 C21 C91 C79 -68.3(4) . . . . ?
N20 C79 C91 C21 -58.8(4) . . . . ?
C100 N13 C92 C111 -110.2(4) . . . . ?
Pt3 N13 C92 C111 64.7(4) . . . . ?
C41 C81 C93 C82 0.9(6) . . . . ?
C76 C82 C93 C81 -3.0(6) . . . . ?
C111 C63 C94 C83 67.7(4) . . . . ?
C106 C83 C94 C63 73.2(4) . . . . ?
C74 C15 C95 C60 0.4(5) . . . . ?
C74 C15 C95 C86 -179.6(3) . . . . ?
C26 C60 C95 C15 -1.2(5) . . . . ?
C18 C60 C95 C15 -179.8(3) . . . . ?
C26 C60 C95 C86 178.9(3) . . . . ?
C18 C60 C95 C86 0.2(5) . . . . ?
C54 C86 C95 C15 179.1(4) . . . . ?
C54 C86 C95 C60 -0.9(5) . . . . ?
C101 C90 C96 C105 -179.6(4) . . . . ?
C39 C90 C96 C105 -0.1(6) . . . . ?
C39 C85 C97 C105 -0.6(6) . . . . ?
O10 C44 C98 C45 -179.6(3) . . . . ?
C108 C44 C98 C45 -1.1(5) . . . . ?
C76 C45 C98 C44 -174.3(3) . . . . ?
C41 C45 C98 C44 4.2(5) . . . . ?
C84 C73 C99 C24 -72.7(4) . . . . ?
C66 C24 C99 C73 174.6(3) . . . . ?
C92 N13 C100 C51 177.4(4) . . . . ?
Pt3 N13 C100 C51 2.5(5) . . . . ?
C27 C51 C100 N13 177.8(4) . . . . ?
C31 C51 C100 N13 -2.5(6) . . . . ?
C96 C90 C101 C109 178.3(4) . . . . ?
C39 C90 C101 C109 -1.2(5) . . . . ?
C81 C41 C102 C108 177.6(4) . . . . ?
C45 C41 C102 C108 -0.9(6) . . . . ?
C79 N20 C103 C109 173.0(4) . . . . ?
Pt2 N20 C103 C109 -4.1(5) . . . . ?
C34 C40 C104 C33 -176.4(3) . . . . ?
C34 C40 C104 C23 2.9(5) . . . . ?
C52 C33 C104 C40 -179.5(4) . . . . ?
C52 C33 C104 C23 1.2(5) . . . . ?
C112 C23 C104 C40 -4.5(5) . . . . ?
C30 C23 C104 C40 178.3(3) . . . . ?
C112 C23 C104 C33 174.8(3) . . . . ?
C30 C23 C104 C33 -2.4(5) . . . . ?
C90 C96 C105 C97 0.7(6) . . . . ?
C85 C97 C105 C96 -0.3(6) . . . . ?
C94 C83 C106 C110 179.4(3) . . . . ?
C46 C32 C107 C75 -67.7(5) . . . . ?
N12 C75 C107 C32 -57.6(4) . . . . ?
C41 C102 C108 C65 -178.3(3) . . . . ?
C41 C102 C108 C44 4.0(6) . . . . ?
N12 C65 C108 C102 169.2(4) . . . . ?
N12 C65 C108 C44 -13.2(6) . . . . ?
O10 C44 C108 C102 175.4(3) . . . . ?
C98 C44 C108 C102 -3.0(5) . . . . ?
O10 C44 C108 C65 -2.1(6) . . . . ?
C98 C44 C108 C65 179.4(3) . . . . ?
C90 C101 C109 C56 2.3(5) . . . . ?
C90 C101 C109 C103 178.4(3) . . . . ?
O8 C56 C109 C101 176.2(3) . . . . ?
C89 C56 C109 C101 -1.3(5) . . . . ?
O8 C56 C109 C103 0.4(6) . . . . ?
C89 C56 C109 C103 -177.1(3) . . . . ?
N20 C103 C109 C101 172.9(4) . . . . ?
N20 C103 C109 C56 -11.1(6) . . . . ?
C61 C69 C110 C106 -55.8(5) . . . . ?
C83 C106 C110 C69 171.9(3) . . . . ?
N13 C92 C111 C63 40.3(4) . . . . ?
C94 C63 C111 C92 -153.9(3) . . . . ?
O5 C17 C112 C23 -171.7(3) . . . . ?
C34 C17 C112 C23 5.2(5) . . . . ?
C30 C23 C112 C17 177.5(3) . . . . ?
C104 C23 C112 C17 0.5(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PILATUS740
_database_code_depnum_ccdc_archive 'CCDC 2034343'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H38 N2 O2 Pt'
_chemical_formula_moiety         'C34 H38 N2 O2 Pt'
_chemical_formula_weight         701.78
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.075(3)
_cell_length_b                   10.511(2)
_cell_length_c                   22.225(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2820.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6616
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400.00
_exptl_absorpt_coefficient_mu    4.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  0.779

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            26918
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6425
_reflns_number_gt                5571
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.986

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0644
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6425
_refine_ls_number_parameters     346
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2180 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(9)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.67375(3) 0.58446(3) 0.13439(2) 0.01545(8) Uani 1 1 d . . . . .
O2 O 0.6567(5) 0.5594(5) 0.0463(2) 0.0240(14) Uani 1 1 d . . . . .
O3 O 0.6787(5) 0.6256(4) 0.2214(2) 0.0209(11) Uani 1 1 d . . . . .
N9 N 0.5661(5) 0.4406(5) 0.1462(3) 0.0165(14) Uani 1 1 d . . . . .
N37 N 0.7940(5) 0.7151(5) 0.1227(3) 0.0171(15) Uani 1 1 d . . . . .
C4 C 0.6491(6) 0.6037(8) 0.3238(4) 0.0192(18) Uani 1 1 d . . . . .
H4 H 0.6976 0.6711 0.3302 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6552(7) 0.6180(7) -0.0548(4) 0.0193(19) Uani 1 1 d . . . . .
H5 H 0.6035 0.5542 -0.0621 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5272(6) 0.4070(8) 0.1979(3) 0.0172(15) Uani 1 1 d . . . . .
H6 H 0.4774 0.3396 0.1977 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5247(6) 0.4410(6) 0.3650(4) 0.0203(15) Uani 1 1 d . . . . .
C8 C 0.6693(8) 0.6595(7) -0.1648(4) 0.0222(17) Uani 1 1 d . . . . .
H8 H 0.6223 0.5917 -0.1732 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6271(6) 0.5787(9) 0.4343(3) 0.0200(16) Uani 1 1 d . . . . .
H10 H 0.6777 0.6439 0.4411 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6943(7) 0.6895(7) -0.1032(4) 0.0207(19) Uani 1 1 d . . . . .
C12 C 0.6001(6) 0.5431(7) 0.3739(4) 0.0194(17) Uani 1 1 d . . . . .
C13 C 0.5021(6) 0.4039(8) 0.3060(4) 0.0222(17) Uani 1 1 d . . . . .
H13 H 0.4521 0.3381 0.2996 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7663(7) 0.0936(9) 0.1017(4) 0.0281(19) Uani 1 1 d . . . . .
H14A H 0.7837 0.0368 0.1348 0.034 Uiso 1 1 calc R U . . .
H14B H 0.7343 0.0427 0.0698 0.034 Uiso 1 1 calc R U . . .
C15 C 1.1121(7) 0.3498(8) 0.1556(4) 0.0224(18) Uani 1 1 d . . . . .
H15A H 1.1421 0.2855 0.1823 0.027 Uiso 1 1 calc R U . . .
H15B H 1.1743 0.3934 0.1372 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6904(7) 0.6383(7) 0.0034(3) 0.0167(17) Uani 1 1 d . . . . .
C17 C 0.7663(6) 0.7428(7) 0.0146(3) 0.0171(11) Uani 1 1 d . . . . .
C18 C 1.0479(7) 0.4461(7) 0.1935(4) 0.0215(18) Uani 1 1 d . . . . .
H18A H 1.0986 0.4838 0.2223 0.026 Uiso 1 1 calc R U . . .
H18B H 0.9919 0.4005 0.2162 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7687(7) 0.7936(7) -0.0932(4) 0.0223(18) Uani 1 1 d . . . . .
C20 C 0.6331(7) 0.2773(7) 0.0741(4) 0.0204(18) Uani 1 1 d . . . . .
H20A H 0.6094 0.2248 0.0406 0.024 Uiso 1 1 calc R U . . .
H20B H 0.6923 0.3319 0.0598 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6269(6) 0.5654(7) 0.2656(3) 0.0156(16) Uani 1 1 d . . . . .
C22 C 0.8123(7) 0.8631(7) -0.1425(4) 0.0257(19) Uani 1 1 d . . . . .
H22 H 0.8609 0.9302 -0.1357 0.031 Uiso 1 1 calc R U . . .
C23 C 0.9257(7) 0.6382(7) 0.2024(4) 0.0189(17) Uani 1 1 d . . . . .
H23A H 0.8713 0.5857 0.2228 0.023 Uiso 1 1 calc R U . . .
H23B H 0.9766 0.6699 0.2327 0.023 Uiso 1 1 calc R U . . .
C24 C 0.7124(7) 0.7276(8) -0.2109(4) 0.028(2) Uani 1 1 d . . . . .
H24 H 0.6950 0.7052 -0.2502 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7832(7) 0.8321(9) -0.2001(4) 0.028(2) Uani 1 1 d . . . . .
H25 H 0.8101 0.8797 -0.2322 0.033 Uiso 1 1 calc R U . . .
C26 C 1.0471(6) 0.2825(7) 0.1059(4) 0.0215(18) Uani 1 1 d . . . . .
H26A H 1.0310 0.3431 0.0741 0.026 Uiso 1 1 calc R U . . .
H26B H 1.0929 0.2158 0.0888 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5009(6) 0.4200(9) 0.4732(3) 0.0220(16) Uani 1 1 d . . . . .
H27 H 0.4669 0.3817 0.5061 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9390(7) 0.2245(7) 0.1277(4) 0.0234(18) Uani 1 1 d . . . . .
H28A H 0.8926 0.2917 0.1437 0.028 Uiso 1 1 calc R U . . .
H28B H 0.9551 0.1660 0.1603 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4750(7) 0.3814(7) 0.4156(4) 0.024(2) Uani 1 1 d . . . . .
H29 H 0.4245 0.3158 0.4098 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5789(7) 0.5175(7) 0.4822(4) 0.0221(18) Uani 1 1 d . . . . .
H30 H 0.5982 0.5409 0.5211 0.027 Uiso 1 1 calc R U . . .
C31 C 0.8013(7) 0.8157(8) -0.0339(4) 0.0220(19) Uani 1 1 d . . . . .
H31 H 0.8492 0.8832 -0.0264 0.026 Uiso 1 1 calc R U . . .
C32 C 0.8743(7) 0.1532(8) 0.0787(4) 0.028(2) Uani 1 1 d . . . . .
H32A H 0.9210 0.0866 0.0623 0.033 Uiso 1 1 calc R U . . .
H32B H 0.8571 0.2119 0.0464 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8662(6) 0.7514(8) 0.1741(4) 0.0195(17) Uani 1 1 d . . . . .
H33A H 0.8214 0.7928 0.2046 0.023 Uiso 1 1 calc R U . . .
H33B H 0.9209 0.8123 0.1603 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5361(7) 0.3605(8) 0.0938(4) 0.0237(19) Uani 1 1 d . . . . .
H34A H 0.5137 0.4146 0.0606 0.028 Uiso 1 1 calc R U . . .
H34B H 0.4738 0.3067 0.1043 0.028 Uiso 1 1 calc R U . . .
C35 C 0.6786(8) 0.1913(7) 0.1234(4) 0.0243(19) Uani 1 1 d . . . . .
H35A H 0.6174 0.1454 0.1415 0.029 Uiso 1 1 calc R U . . .
H35B H 0.7115 0.2442 0.1544 0.029 Uiso 1 1 calc R U . . .
C36 C 0.9906(7) 0.5542(7) 0.1586(4) 0.0203(18) Uani 1 1 d . . . . .
H36A H 1.0457 0.6049 0.1378 0.024 Uiso 1 1 calc R U . . .
H36B H 0.9406 0.5186 0.1289 0.024 Uiso 1 1 calc R U . . .
C38 C 0.5517(6) 0.4614(7) 0.2565(4) 0.0156(16) Uani 1 1 d . . . . .
C39 C 0.8178(7) 0.7654(7) 0.0722(3) 0.0171(11) Uani 1 1 d . . . . .
H39 H 0.8755 0.8240 0.0725 0.020 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.983(5) . ?
Pt1 O2 1.987(5) . ?
Pt1 N9 2.011(6) . ?
Pt1 N37 2.015(6) . ?
O2 C16 1.327(9) . ?
O3 C21 1.324(9) . ?
N9 C6 1.292(9) . ?
N9 C34 1.482(10) . ?
N37 C39 1.274(9) . ?
N37 C33 1.487(10) . ?
C4 C21 1.382(11) . ?
C4 C12 1.411(11) . ?
C4 H4 0.9300 . ?
C5 C16 1.379(10) . ?
C5 C11 1.395(11) . ?
C5 H5 0.9300 . ?
C6 C38 1.451(11) . ?
C6 H6 0.9300 . ?
C7 C13 1.393(12) . ?
C7 C29 1.421(11) . ?
C7 C12 1.421(10) . ?
C8 C24 1.354(12) . ?
C8 C11 1.436(11) . ?
C8 H8 0.9300 . ?
C10 C30 1.373(11) . ?
C10 C12 1.431(11) . ?
C10 H10 0.9300 . ?
C11 C19 1.433(11) . ?
C13 C38 1.392(11) . ?
C13 H13 0.9300 . ?
C14 C32 1.535(12) . ?
C14 C35 1.552(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C18 1.529(11) . ?
C15 C26 1.529(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.452(11) . ?
C17 C31 1.388(11) . ?
C17 C39 1.443(10) . ?
C18 C36 1.540(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C31 1.397(12) . ?
C19 C22 1.418(11) . ?
C20 C35 1.523(11) . ?
C20 C34 1.525(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C38 1.436(10) . ?
C22 C25 1.366(12) . ?
C22 H22 0.9300 . ?
C23 C33 1.526(11) . ?
C23 C36 1.529(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.412(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C28 1.520(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.379(11) . ?
C27 C30 1.406(12) . ?
C27 H27 0.9300 . ?
C28 C32 1.534(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C39 H39 0.9300 . ?

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
O3 Pt1 O2 173.5(2) . . ?
O3 Pt1 N9 93.2(2) . . ?
O2 Pt1 N9 87.8(2) . . ?
O3 Pt1 N37 87.4(2) . . ?
O2 Pt1 N37 92.2(2) . . ?
N9 Pt1 N37 174.1(2) . . ?
C16 O2 Pt1 126.4(5) . . ?
C21 O3 Pt1 127.2(5) . . ?
C6 N9 C34 117.1(7) . . ?
C6 N9 Pt1 123.8(5) . . ?
C34 N9 Pt1 118.9(5) . . ?
C39 N37 C33 116.0(6) . . ?
C39 N37 Pt1 124.0(6) . . ?
C33 N37 Pt1 119.9(5) . . ?
C21 C4 C12 121.8(7) . . ?
C21 C4 H4 119.1 . . ?
C12 C4 H4 119.1 . . ?
C16 C5 C11 122.4(7) . . ?
C16 C5 H5 118.8 . . ?
C11 C5 H5 118.8 . . ?
N9 C6 C38 128.1(7) . . ?
N9 C6 H6 116.0 . . ?
C38 C6 H6 116.0 . . ?
C13 C7 C29 122.6(7) . . ?
C13 C7 C12 117.9(7) . . ?
C29 C7 C12 119.5(8) . . ?
C24 C8 C11 121.6(8) . . ?
C24 C8 H8 119.2 . . ?
C11 C8 H8 119.2 . . ?
C30 C10 C12 120.5(8) . . ?
C30 C10 H10 119.7 . . ?
C12 C10 H10 119.7 . . ?
C5 C11 C19 120.3(8) . . ?
C5 C11 C8 123.0(8) . . ?
C19 C11 C8 116.6(8) . . ?
C4 C12 C7 119.9(8) . . ?
C4 C12 C10 121.7(7) . . ?
C7 C12 C10 118.3(7) . . ?
C38 C13 C7 122.6(7) . . ?
C38 C13 H13 118.7 . . ?
C7 C13 H13 118.7 . . ?
C32 C14 C35 114.4(7) . . ?
C32 C14 H14A 108.7 . . ?
C35 C14 H14A 108.7 . . ?
C32 C14 H14B 108.7 . . ?
C35 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C18 C15 C26 116.4(7) . . ?
C18 C15 H15A 108.2 . . ?
C26 C15 H15A 108.2 . . ?
C18 C15 H15B 108.2 . . ?
C26 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
O2 C16 C5 118.9(7) . . ?
O2 C16 C17 122.9(7) . . ?
C5 C16 C17 118.2(7) . . ?
C31 C17 C39 117.8(7) . . ?
C31 C17 C16 118.5(7) . . ?
C39 C17 C16 123.3(7) . . ?
C15 C18 C36 116.0(7) . . ?
C15 C18 H18A 108.3 . . ?
C36 C18 H18A 108.3 . . ?
C15 C18 H18B 108.3 . . ?
C36 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C31 C19 C22 122.7(8) . . ?
C31 C19 C11 116.8(7) . . ?
C22 C19 C11 120.4(8) . . ?
C35 C20 C34 114.2(7) . . ?
C35 C20 H20A 108.7 . . ?
C34 C20 H20A 108.7 . . ?
C35 C20 H20B 108.7 . . ?
C34 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O3 C21 C4 117.6(7) . . ?
O3 C21 C38 124.0(7) . . ?
C4 C21 C38 118.4(7) . . ?
C25 C22 C19 120.4(8) . . ?
C25 C22 H22 119.8 . . ?
C19 C22 H22 119.8 . . ?
C33 C23 C36 115.4(7) . . ?
C33 C23 H23A 108.4 . . ?
C36 C23 H23A 108.4 . . ?
C33 C23 H23B 108.4 . . ?
C36 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C8 C24 C25 121.0(8) . . ?
C8 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C22 C25 C24 120.0(8) . . ?
C22 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C28 C26 C15 113.3(7) . . ?
C28 C26 H26A 108.9 . . ?
C15 C26 H26A 108.9 . . ?
C28 C26 H26B 108.9 . . ?
C15 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C29 C27 C30 119.9(8) . . ?
C29 C27 H27 120.1 . . ?
C30 C27 H27 120.1 . . ?
C26 C28 C32 114.0(7) . . ?
C26 C28 H28A 108.7 . . ?
C32 C28 H28A 108.7 . . ?
C26 C28 H28B 108.7 . . ?
C32 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C27 C29 C7 120.6(8) . . ?
C27 C29 H29 119.7 . . ?
C7 C29 H29 119.7 . . ?
C10 C30 C27 121.0(8) . . ?
C10 C30 H30 119.5 . . ?
C27 C30 H30 119.5 . . ?
C17 C31 C19 123.7(8) . . ?
C17 C31 H31 118.1 . . ?
C19 C31 H31 118.1 . . ?
C28 C32 C14 113.3(7) . . ?
C28 C32 H32A 108.9 . . ?
C14 C32 H32A 108.9 . . ?
C28 C32 H32B 108.9 . . ?
C14 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N37 C33 C23 113.1(6) . . ?
N37 C33 H33A 109.0 . . ?
C23 C33 H33A 109.0 . . ?
N37 C33 H33B 109.0 . . ?
C23 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N9 C34 C20 111.3(7) . . ?
N9 C34 H34A 109.4 . . ?
C20 C34 H34A 109.4 . . ?
N9 C34 H34B 109.4 . . ?
C20 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C20 C35 C14 114.6(7) . . ?
C20 C35 H35A 108.6 . . ?
C14 C35 H35A 108.6 . . ?
C20 C35 H35B 108.6 . . ?
C14 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C23 C36 C18 109.6(6) . . ?
C23 C36 H36A 109.8 . . ?
C18 C36 H36A 109.8 . . ?
C23 C36 H36B 109.8 . . ?
C18 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C13 C38 C21 119.4(7) . . ?
C13 C38 C6 116.8(7) . . ?
C21 C38 C6 123.7(7) . . ?
N37 C39 C17 128.0(8) . . ?
N37 C39 H39 116.0 . . ?
C17 C39 H39 116.0 . . ?

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
C34 N9 C6 C38 174.0(7) . . . . ?
Pt1 N9 C6 C38 -0.6(11) . . . . ?
C16 C5 C11 C19 -3.8(12) . . . . ?
C16 C5 C11 C8 172.0(8) . . . . ?
C24 C8 C11 C5 -177.1(8) . . . . ?
C24 C8 C11 C19 -1.1(13) . . . . ?
C21 C4 C12 C7 -0.9(11) . . . . ?
C21 C4 C12 C10 177.0(7) . . . . ?
C13 C7 C12 C4 0.3(11) . . . . ?
C29 C7 C12 C4 -179.4(7) . . . . ?
C13 C7 C12 C10 -177.6(7) . . . . ?
C29 C7 C12 C10 2.7(11) . . . . ?
C30 C10 C12 C4 -179.4(7) . . . . ?
C30 C10 C12 C7 -1.6(11) . . . . ?
C29 C7 C13 C38 -179.3(7) . . . . ?
C12 C7 C13 C38 1.0(11) . . . . ?
Pt1 O2 C16 C5 -168.7(6) . . . . ?
Pt1 O2 C16 C17 13.7(11) . . . . ?
C11 C5 C16 O2 -174.3(7) . . . . ?
C11 C5 C16 C17 3.4(12) . . . . ?
O2 C16 C17 C31 176.5(7) . . . . ?
C5 C16 C17 C31 -1.1(11) . . . . ?
O2 C16 C17 C39 4.3(12) . . . . ?
C5 C16 C17 C39 -173.3(7) . . . . ?
C26 C15 C18 C36 -56.2(10) . . . . ?
C5 C11 C19 C31 1.8(11) . . . . ?
C8 C11 C19 C31 -174.3(8) . . . . ?
C5 C11 C19 C22 177.3(8) . . . . ?
C8 C11 C19 C22 1.2(12) . . . . ?
Pt1 O3 C21 C4 174.8(5) . . . . ?
Pt1 O3 C21 C38 -3.7(10) . . . . ?
C12 C4 C21 O3 -178.4(7) . . . . ?
C12 C4 C21 C38 0.2(11) . . . . ?
C31 C19 C22 C25 175.6(8) . . . . ?
C11 C19 C22 C25 0.4(12) . . . . ?
C11 C8 C24 C25 -0.5(13) . . . . ?
C19 C22 C25 C24 -2.1(12) . . . . ?
C8 C24 C25 C22 2.2(13) . . . . ?
C18 C15 C26 C28 -50.6(9) . . . . ?
C15 C26 C28 C32 -178.3(7) . . . . ?
C30 C27 C29 C7 -1.3(12) . . . . ?
C13 C7 C29 C27 179.0(8) . . . . ?
C12 C7 C29 C27 -1.3(11) . . . . ?
C12 C10 C30 C27 -1.0(12) . . . . ?
C29 C27 C30 C10 2.5(12) . . . . ?
C39 C17 C31 C19 171.9(7) . . . . ?
C16 C17 C31 C19 -0.8(12) . . . . ?
C22 C19 C31 C17 -175.0(8) . . . . ?
C11 C19 C31 C17 0.4(12) . . . . ?
C26 C28 C32 C14 179.2(7) . . . . ?
C35 C14 C32 C28 64.6(9) . . . . ?
C39 N37 C33 C23 -119.6(7) . . . . ?
Pt1 N37 C33 C23 56.5(8) . . . . ?
C36 C23 C33 N37 52.5(9) . . . . ?
C6 N9 C34 C20 -104.9(8) . . . . ?
Pt1 N9 C34 C20 70.0(8) . . . . ?
C35 C20 C34 N9 56.8(9) . . . . ?
C34 C20 C35 C14 172.1(6) . . . . ?
C32 C14 C35 C20 65.2(9) . . . . ?
C33 C23 C36 C18 178.9(7) . . . . ?
C15 C18 C36 C23 177.3(7) . . . . ?
C7 C13 C38 C21 -1.6(11) . . . . ?
C7 C13 C38 C6 175.4(7) . . . . ?
O3 C21 C38 C13 179.5(7) . . . . ?
C4 C21 C38 C13 1.1(11) . . . . ?
O3 C21 C38 C6 2.6(12) . . . . ?
C4 C21 C38 C6 -175.8(7) . . . . ?
N9 C6 C38 C13 -177.3(8) . . . . ?
N9 C6 C38 C21 -0.3(13) . . . . ?
C33 N37 C39 C17 176.5(7) . . . . ?
Pt1 N37 C39 C17 0.6(11) . . . . ?
C31 C17 C39 N37 175.6(7) . . . . ?
C16 C17 C39 N37 -12.1(12) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2034340'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H50 N2 O2 Pt'
_chemical_formula_moiety         'C40 H50 N2 O2 Pt'
_chemical_formula_weight         785.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
_space_group_IT_number           13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,-Y,1/2+Z
3 -X,-Y,-Z
4 -1/2-X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.7659
_cell_length_b                   16.6732
_cell_length_c                   42.0401
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.2310
_cell_angle_gamma                90.0000
_cell_volume                     8895.3058
_cell_formula_units_Z            10
_cell_measurement_reflns_used    94439
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.52
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3980.00
_exptl_absorpt_coefficient_mu    3.963
_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_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_T_max  0.453

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            160793
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             20405
_reflns_number_gt                17773
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1307
_refine_ls_number_restraints     144
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20405
_refine_ls_number_parameters     1014
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0506P)²+132.7620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         7.35
_refine_diff_density_min         -6.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.56705(2) 0.16964(2) 0.51344(2) 0.02759(7) Uani 1 1 d . . . . .
Pt2 Pt 0.65945(3) 0.43179(2) 0.63626(2) 0.04236(9) Uani 1 1 d . . . . .
Pt3 Pt 0.7500 0.99646(2) 0.7500 0.02338(8) Uani 1 2 d S T P . .
O1 O 0.7001(4) 0.1170(3) 0.53339(11) 0.0376(11) Uani 1 1 d . . . . .
O2 O 0.4338(4) 0.2193(3) 0.49570(13) 0.0446(13) Uani 1 1 d . . . . .
O3 O 0.5177(5) 0.4435(3) 0.61211(12) 0.0475(14) Uani 1 1 d . . . . .
O4 O 0.8036(5) 0.4156(3) 0.65812(14) 0.0496(14) Uani 1 1 d . . . . .
O5 O 0.8878(3) 0.9957(3) 0.77726(11) 0.0325(10) Uani 1 1 d . . . . .
N1 N 0.5829(5) 0.2620(3) 0.54474(14) 0.0347(12) Uani 1 1 d . . . . .
N2 N 0.5532(5) 0.0791(3) 0.48140(13) 0.0324(12) Uani 1 1 d . . . . .
N3 N 0.7085(6) 0.5386(4) 0.62084(14) 0.0484(18) Uani 1 1 d . . . . .
N4 N 0.6068(6) 0.3280(3) 0.65337(14) 0.0431(15) Uani 1 1 d . . . . .
N5 N 0.6704(4) 0.9992(3) 0.78886(13) 0.0287(11) Uani 1 1 d . . . . .
C1 C 0.7463(6) 0.2142(4) 0.57582(17) 0.0338(14) Uani 1 1 d . . . . .
C2 C 0.7605(5) 0.1408(4) 0.55879(15) 0.0302(13) Uani 1 1 d . . . . .
C3 C 0.8442(5) 0.0909(4) 0.57026(15) 0.0304(13) Uani 1 1 d . . . . .
H3 H 0.8540 0.0417 0.5596 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9139(5) 0.1114(4) 0.59708(15) 0.0279(13) Uani 1 1 d . . . . .
C5 C 1.0004(5) 0.0618(4) 0.60898(16) 0.0312(13) Uani 1 1 d . . . . .
H5 H 1.0128 0.0134 0.5981 0.037 Uiso 1 1 calc R U . . .
C6 C 1.0657(6) 0.0821(5) 0.6356(2) 0.0465(19) Uani 1 1 d . . . . .
H6 H 1.1216 0.0471 0.6432 0.056 Uiso 1 1 calc R U . . .
C7 C 1.0511(8) 0.1543(7) 0.6518(3) 0.077(4) Uani 1 1 d . . . . .
H7 H 1.0974 0.1681 0.6702 0.092 Uiso 1 1 calc R U . . .
C8 C 0.9712(8) 0.2039(7) 0.6412(3) 0.079(4) Uani 1 1 d . . . . .
H8 H 0.9626 0.2527 0.6523 0.095 Uiso 1 1 calc R U . . .
C9 C 0.8991(6) 0.1845(5) 0.6137(2) 0.0456(19) Uani 1 1 d . . . . .
C10 C 0.8149(6) 0.2336(5) 0.6023(2) 0.0472(19) Uani 1 1 d . . . . .
H10 H 0.8044 0.2823 0.6133 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6598(6) 0.2688(4) 0.56731(17) 0.0360(15) Uani 1 1 d . . . . .
H11 H 0.6594 0.3160 0.5800 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3811(6) 0.1206(4) 0.45433(17) 0.0355(15) Uani 1 1 d . . . . .
C13 C 0.3666(6) 0.1931(4) 0.47113(19) 0.0397(16) Uani 1 1 d . . . . .
C14 C 0.2802(6) 0.2407(4) 0.46213(19) 0.0417(17) Uani 1 1 d . . . . .
H14 H 0.2733 0.2905 0.4726 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2012(6) 0.2170(4) 0.4375(2) 0.0413(17) Uani 1 1 d . . . . .
C16 C 0.1094(6) 0.2623(5) 0.4287(2) 0.0488(19) Uani 1 1 d . . . . .
H16 H 0.1006 0.3122 0.4390 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0331(7) 0.2367(5) 0.4058(2) 0.053(2) Uani 1 1 d . . . . .
H17 H -0.0284 0.2682 0.4006 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0453(7) 0.1624(5) 0.3896(2) 0.052(2) Uani 1 1 d . . . . .
H18 H -0.0081 0.1444 0.3738 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1335(6) 0.1175(5) 0.3970(2) 0.0443(18) Uani 1 1 d . . . . .
H19 H 0.1418 0.0684 0.3860 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2136(6) 0.1435(4) 0.42101(19) 0.0386(16) Uani 1 1 d . . . . .
C21 C 0.3049(6) 0.0976(5) 0.43005(18) 0.0409(17) Uani 1 1 d . . . . .
H21 H 0.3145 0.0489 0.4190 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4729(6) 0.0697(4) 0.46020(17) 0.0350(15) Uani 1 1 d . . . . .
H22 H 0.4743 0.0238 0.4469 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6406(8) 0.0240(6) 0.4782(2) 0.0603(11) Uani 1 1 d . U . . .
H23A H 0.6135 -0.0273 0.4687 0.072 Uiso 1 1 calc R U . . .
H23B H 0.6786 0.0125 0.4995 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7146(8) 0.0626(6) 0.4569(3) 0.0621(10) Uani 1 1 d . U . . .
H24A H 0.7291 0.1183 0.4644 0.075 Uiso 1 1 calc R U . . .
H24B H 0.6790 0.0654 0.4349 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8220(8) 0.0176(6) 0.4563(3) 0.0640(10) Uani 1 1 d . U . . .
H25A H 0.8266 -0.0247 0.4729 0.077 Uiso 1 1 calc R U . . .
H25B H 0.8219 -0.0094 0.4353 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9162(8) 0.0675(6) 0.4616(3) 0.0653(9) Uani 1 1 d . U . . .
H26A H 0.9100 0.1102 0.4451 0.078 Uiso 1 1 calc R U . . .
H26B H 0.9773 0.0339 0.4575 0.078 Uiso 1 1 calc R U . . .
C27 C 0.9414(8) 0.1064(6) 0.4931(3) 0.0667(9) Uani 1 1 d . U . . .
H27A H 0.8787 0.1377 0.4974 0.080 Uiso 1 1 calc R U . . .
H27B H 0.9503 0.0633 0.5093 0.080 Uiso 1 1 calc R U . . .
C28 C 1.0327(9) 0.1595(6) 0.4988(3) 0.0683(9) Uani 1 1 d . U . . .
H28A H 1.0243 0.2024 0.4824 0.082 Uiso 1 1 calc R U . . .
H28B H 1.0956 0.1281 0.4947 0.082 Uiso 1 1 calc R U . . .
C29 C 1.0564(9) 0.1989(7) 0.5303(3) 0.0703(9) Uani 1 1 d . U . . .
H29A H 0.9932 0.2298 0.5345 0.084 Uiso 1 1 calc R U . . .
H29B H 1.0657 0.1560 0.5466 0.084 Uiso 1 1 calc R U . . .
C30 C 1.1458(9) 0.2519(7) 0.5358(3) 0.0724(9) Uani 1 1 d . U . . .
H30A H 1.1450 0.2870 0.5168 0.087 Uiso 1 1 calc R U . . .
H30B H 1.2099 0.2182 0.5363 0.087 Uiso 1 1 calc R U . . .
C31 C 1.1599(8) 0.3050(7) 0.5646(3) 0.0743(9) Uani 1 1 d D U . . .
H31A H 1.2164 0.3441 0.5616 0.089 Uiso 1 1 calc R U . . .
H31B H 1.1849 0.2715 0.5834 0.089 Uiso 1 1 calc R U . . .
C32 C 1.0628(8) 0.3518(6) 0.5725(2) 0.0760(9) Uani 1 1 d D U . . .
H32A H 1.0807 0.3860 0.5916 0.091 Uiso 1 1 calc R U . . .
H32B H 1.0059 0.3144 0.5770 0.091 Uiso 1 1 calc R U . . .
C33 C 1.0269(9) 0.4039(6) 0.5430(2) 0.0772(9) Uani 1 1 d D U . . .
H33A H 1.0855 0.4348 0.5354 0.093 Uiso 1 1 calc R U . . .
H33B H 0.9899 0.3726 0.5252 0.093 Uiso 1 1 calc R U . . .
C34 C 0.9515(7) 0.4569(7) 0.5602(3) 0.0773(9) Uani 1 1 d D U . . .
H34A H 0.9449 0.4371 0.5821 0.093 Uiso 1 1 calc R U . . .
H34B H 0.9753 0.5135 0.5613 0.093 Uiso 1 1 calc R U . . .
C35 C 0.8483(7) 0.4478(6) 0.5387(3) 0.0750(9) Uani 1 1 d D U . . .
H35A H 0.8112 0.4006 0.5463 0.090 Uiso 1 1 calc R U . . .
H35B H 0.8662 0.4348 0.5169 0.090 Uiso 1 1 calc R U . . .
C36 C 0.7693(6) 0.5179(5) 0.5355(3) 0.0709(9) Uani 1 1 d D U . . .
H36A H 0.7869 0.5584 0.5524 0.085 Uiso 1 1 calc R U . . .
H36B H 0.7680 0.5441 0.5143 0.085 Uiso 1 1 calc R U . . .
C37 C 0.6635(7) 0.4771(5) 0.5393(2) 0.0659(10) Uani 1 1 d D U . . .
H37A H 0.6687 0.4484 0.5600 0.079 Uiso 1 1 calc R U . . .
H37B H 0.6080 0.5184 0.5395 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6326(6) 0.4174(5) 0.5121(2) 0.0623(10) Uani 1 1 d D U . . .
H38A H 0.6838 0.3726 0.5136 0.075 Uiso 1 1 calc R U . . .
H38B H 0.6367 0.4446 0.4913 0.075 Uiso 1 1 calc R U . . .
C39 C 0.5211(6) 0.3833(5) 0.5129(2) 0.0599(10) Uani 1 1 d D U . . .
H39A H 0.4711 0.4287 0.5127 0.072 Uiso 1 1 calc R U . . .
H39B H 0.5024 0.3521 0.4930 0.072 Uiso 1 1 calc R U . . .
C40 C 0.5060(8) 0.3295(5) 0.5416(2) 0.0584(11) Uani 1 1 d D U . . .
H40A H 0.5144 0.3621 0.5614 0.070 Uiso 1 1 calc R U . . .
H40B H 0.4335 0.3075 0.5391 0.070 Uiso 1 1 calc R U . . .
C41 C 0.5366(7) 0.5814(4) 0.59446(15) 0.0399(17) Uani 1 1 d . . . . .
C42 C 0.4758(7) 0.5100(4) 0.59913(15) 0.0415(18) Uani 1 1 d . . . . .
C43 C 0.3694(7) 0.5096(5) 0.58832(17) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.3300 0.4623 0.5911 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3169(8) 0.5760(5) 0.57336(17) 0.049(2) Uani 1 1 d . . . . .
C45 C 0.2076(8) 0.5767(6) 0.56314(19) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.1664 0.5309 0.5668 0.071 Uiso 1 1 calc R U . . .
C46 C 0.1601(9) 0.6419(6) 0.5482(2) 0.063(3) Uani 1 1 d . . . . .
H46 H 0.0866 0.6409 0.5415 0.076 Uiso 1 1 calc R U . . .
C47 C 0.2200(9) 0.7112(6) 0.5426(2) 0.067(3) Uani 1 1 d . . . . .
H47 H 0.1866 0.7564 0.5322 0.081 Uiso 1 1 calc R U . . .
C48 C 0.3254(9) 0.7130(5) 0.55225(19) 0.057(2) Uani 1 1 d . . . . .
H48 H 0.3649 0.7594 0.5482 0.069 Uiso 1 1 calc R U . . .
C49 C 0.3769(8) 0.6468(5) 0.56822(17) 0.048(2) Uani 1 1 d . . . . .
C50 C 0.4846(8) 0.6462(5) 0.57859(17) 0.047(2) Uani 1 1 d . . . . .
H50 H 0.5248 0.6924 0.5746 0.057 Uiso 1 1 calc R U . . .
C51 C 0.6459(8) 0.5881(4) 0.60413(16) 0.047(2) Uani 1 1 d . . . . .
H51 H 0.6782 0.6357 0.5975 0.056 Uiso 1 1 calc R U . . .
C52 C 0.7691(7) 0.2946(4) 0.68759(18) 0.0454(19) Uani 1 1 d . . . . .
C53 C 0.8343(8) 0.3608(4) 0.67977(19) 0.048(2) Uani 1 1 d . . . . .
C54 C 0.9344(7) 0.3666(4) 0.69581(18) 0.0453(19) Uani 1 1 d . . . . .
H54 H 0.9782 0.4097 0.6906 0.054 Uiso 1 1 calc R U . . .
C55 C 0.9746(7) 0.3115(4) 0.71953(17) 0.0449(19) Uani 1 1 d . . . . .
C56 C 1.0755(8) 0.3191(5) 0.73661(18) 0.048(2) Uani 1 1 d . . . . .
H56 H 1.1194 0.3627 0.7321 0.058 Uiso 1 1 calc R U . . .
C57 C 1.1110(8) 0.2647(5) 0.7596(2) 0.053(2) Uani 1 1 d . . . . .
H57 H 1.1797 0.2703 0.7706 0.063 Uiso 1 1 calc R U . . .
C58 C 1.0464(8) 0.2002(5) 0.7670(2) 0.052(2) Uani 1 1 d . . . . .
H58 H 1.0711 0.1634 0.7834 0.063 Uiso 1 1 calc R U . . .
C59 C 0.9497(8) 0.1903(5) 0.75108(18) 0.0466(19) Uani 1 1 d . . . . .
H59 H 0.9078 0.1459 0.7560 0.056 Uiso 1 1 calc R U . . .
C60 C 0.9097(7) 0.2453(4) 0.72691(17) 0.0431(18) Uani 1 1 d . . . . .
C61 C 0.8094(8) 0.2395(4) 0.71047(19) 0.047(2) Uani 1 1 d . . . . .
H61 H 0.7663 0.1955 0.7151 0.056 Uiso 1 1 calc R U . . .
C62 C 0.6625(7) 0.2827(4) 0.67362(18) 0.0446(19) Uani 1 1 d . . . . .
H62 H 0.6287 0.2356 0.6801 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8183(8) 0.5664(5) 0.62964(19) 0.055(2) Uani 1 1 d . . . . .
H63A H 0.8349 0.6092 0.6147 0.066 Uiso 1 1 calc R U . . .
H63B H 0.8673 0.5212 0.6273 0.066 Uiso 1 1 calc R U . . .
C64 C 0.8358(8) 0.5984(5) 0.6640(2) 0.057(2) Uani 1 1 d . . . . .
H64A H 0.9087 0.6191 0.6679 0.069 Uiso 1 1 calc R U . . .
H64B H 0.8293 0.5531 0.6789 0.069 Uiso 1 1 calc R U . . .
C65 C 0.7602(9) 0.6644(5) 0.6717(2) 0.061(3) Uani 1 1 d . . . . .
H65A H 0.6871 0.6452 0.6662 0.073 Uiso 1 1 calc R U . . .
H65B H 0.7701 0.6746 0.6950 0.073 Uiso 1 1 calc R U . . .
C66 C 0.7735(9) 0.7437(5) 0.6543(2) 0.063(3) Uani 1 1 d . . . . .
H66A H 0.8458 0.7639 0.6603 0.075 Uiso 1 1 calc R U . . .
H66B H 0.7655 0.7335 0.6309 0.075 Uiso 1 1 calc R U . . .
C67 C 0.6964(9) 0.8072(6) 0.6615(3) 0.069(3) Uani 1 1 d . . . . .
H67A H 0.7199 0.8601 0.6542 0.083 Uiso 1 1 calc R U . . .
H67B H 0.6924 0.8100 0.6848 0.083 Uiso 1 1 calc R U . . .
C68 C 0.5873(10) 0.7869(6) 0.6441(3) 0.078(3) Uani 1 1 d . . . . .
H68A H 0.5928 0.7832 0.6208 0.093 Uiso 1 1 calc R U . . .
H68B H 0.5651 0.7337 0.6514 0.093 Uiso 1 1 calc R U . . .
C69 C 0.5081(9) 0.8451(6) 0.6495(3) 0.078(3) Uani 1 1 d . . . . .
H69A H 0.5286 0.8968 0.6404 0.094 Uiso 1 1 calc R U . . .
H69B H 0.5097 0.8528 0.6729 0.094 Uiso 1 1 calc R U . . .
C70 C 0.3955(8) 0.8276(6) 0.6363(3) 0.063(2) Uani 1 1 d . . . . .
H70A H 0.3913 0.8261 0.6127 0.075 Uiso 1 1 calc R U . . .
H70B H 0.3503 0.8722 0.6422 0.075 Uiso 1 1 calc R U . . .
C71 C 0.3515(9) 0.7485(6) 0.6481(3) 0.069(3) Uani 1 1 d . . . . .
H71A H 0.3872 0.7033 0.6385 0.083 Uiso 1 1 calc R U . . .
H71B H 0.3688 0.7452 0.6716 0.083 Uiso 1 1 calc R U . . .
C72 C 0.2377(10) 0.7390(8) 0.6406(3) 0.090(4) Uani 1 1 d . . . . .
H72A H 0.2186 0.7536 0.6179 0.108 Uiso 1 1 calc R U . . .
H72B H 0.2018 0.7774 0.6537 0.108 Uiso 1 1 calc R U . . .
C73 C 0.1938(12) 0.6515(8) 0.6463(4) 0.101(5) Uani 1 1 d . . . . .
H73A H 0.1176 0.6502 0.6387 0.121 Uiso 1 1 calc R U . . .
H73B H 0.2297 0.6129 0.6332 0.121 Uiso 1 1 calc R U . . .
C74 C 0.2081(13) 0.6265(8) 0.6788(3) 0.098(4) Uani 1 1 d . . . . .
H74A H 0.1649 0.6601 0.6917 0.117 Uiso 1 1 calc R U . . .
H74B H 0.2830 0.6325 0.6874 0.117 Uiso 1 1 calc R U . . .
C75 C 0.1738(10) 0.5358(7) 0.6807(3) 0.083(4) Uani 1 1 d . . . . .
H75A H 0.1753 0.5198 0.7034 0.100 Uiso 1 1 calc R U . . .
H75B H 0.1006 0.5297 0.6705 0.100 Uiso 1 1 calc R U . . .
C76 C 0.2449(9) 0.4815(6) 0.6643(3) 0.064(3) Uani 1 1 d . . . . .
H76A H 0.3186 0.4992 0.6699 0.076 Uiso 1 1 calc R U . . .
H76B H 0.2282 0.4875 0.6409 0.076 Uiso 1 1 calc R U . . .
C77 C 0.2371(8) 0.3930(6) 0.6728(2) 0.060(2) Uani 1 1 d . . . . .
H77A H 0.1633 0.3753 0.6674 0.072 Uiso 1 1 calc R U . . .
H77B H 0.2547 0.3868 0.6962 0.072 Uiso 1 1 calc R U . . .
C78 C 0.3086(8) 0.3384(5) 0.6559(2) 0.055(2) Uani 1 1 d . . . . .
H78A H 0.2941 0.2820 0.6613 0.066 Uiso 1 1 calc R U . . .
H78B H 0.2915 0.3446 0.6324 0.066 Uiso 1 1 calc R U . . .
C79 C 0.4251(7) 0.3552(5) 0.66448(18) 0.0465(19) Uani 1 1 d . . . . .
H79A H 0.4388 0.4126 0.6605 0.056 Uiso 1 1 calc R U . . .
H79B H 0.4435 0.3449 0.6876 0.056 Uiso 1 1 calc R U . . .
C80 C 0.4947(7) 0.3050(4) 0.64577(18) 0.0446(19) Uani 1 1 d . . . . .
H80A H 0.4859 0.2476 0.6510 0.054 Uiso 1 1 calc R U . . .
H80B H 0.4736 0.3122 0.6226 0.054 Uiso 1 1 calc R U . . .
C81 C 0.8216(5) 1.0389(4) 0.82667(14) 0.0261(12) Uani 1 1 d . . . . .
C82 C 0.9045(5) 1.0243(4) 0.80676(15) 0.0277(13) Uani 1 1 d . . . . .
C83 C 1.0067(5) 1.0398(4) 0.81899(15) 0.0286(13) Uani 1 1 d . . . . .
H83 H 1.0614 1.0297 0.8059 0.034 Uiso 1 1 calc R U . . .
C84 C 1.0337(5) 1.0698(4) 0.84989(15) 0.0270(12) Uani 1 1 d . . . . .
C85 C 1.1395(5) 1.0892(4) 0.86199(17) 0.0352(15) Uani 1 1 d . . . . .
H85 H 1.1947 1.0809 0.8489 0.042 Uiso 1 1 calc R U . . .
C86 C 1.1625(6) 1.1193(4) 0.89204(17) 0.0368(15) Uani 1 1 d . . . . .
H86 H 1.2333 1.1323 0.8995 0.044 Uiso 1 1 calc R U . . .
C87 C 1.0823(6) 1.1315(4) 0.91218(16) 0.0357(15) Uani 1 1 d . . . . .
H87 H 1.0993 1.1525 0.9331 0.043 Uiso 1 1 calc R U . . .
C88 C 0.9807(5) 1.1132(4) 0.90160(15) 0.0315(14) Uani 1 1 d . . . . .
H88 H 0.9275 1.1204 0.9155 0.038 Uiso 1 1 calc R U . . .
C89 C 0.9525(5) 1.0835(4) 0.87001(14) 0.0260(12) Uani 1 1 d . . . . .
C90 C 0.8470(5) 1.0670(4) 0.85755(14) 0.0261(12) Uani 1 1 d . . . . .
H90 H 0.7922 1.0754 0.8708 0.031 Uiso 1 1 calc R U . . .
C91 C 0.7122(5) 1.0210(4) 0.81684(15) 0.0299(13) Uani 1 1 d . . . . .
H91 H 0.6655 1.0258 0.8329 0.036 Uiso 1 1 calc R U . . .
C92 C 0.5560(5) 0.9801(5) 0.78646(17) 0.0383(16) Uani 1 1 d . . . . .
H92A H 0.5228 0.9970 0.7651 0.046 Uiso 1 1 calc R U . . .
H92B H 0.5234 1.0117 0.8027 0.046 Uiso 1 1 calc R U . . .
C93 C 0.5329(7) 0.8932(5) 0.7911(2) 0.0476(19) Uani 1 1 d . . . . .
H93A H 0.5697 0.8758 0.8119 0.057 Uiso 1 1 calc R U . . .
H93B H 0.4563 0.8870 0.7923 0.057 Uiso 1 1 calc R U . . .
C94 C 0.5635(7) 0.8399(6) 0.7662(2) 0.051(2) Uani 1 1 d . . . . .
H94A H 0.6414 0.8368 0.7679 0.062 Uiso 1 1 calc R U . . .
H94B H 0.5388 0.8630 0.7450 0.062 Uiso 1 1 calc R U . . .
C95 C 0.5172(8) 0.7521(5) 0.7683(2) 0.055(2) Uani 1 1 d . . . . .
H95A H 0.5401 0.7303 0.7898 0.067 Uiso 1 1 calc R U . . .
H95B H 0.4393 0.7558 0.7661 0.067 Uiso 1 1 calc R U . . .
C96 C 0.5477(9) 0.6941(6) 0.7441(2) 0.065(3) Uani 1 1 d . . . . .
H96A H 0.6255 0.6896 0.7465 0.078 Uiso 1 1 calc R U . . .
H96B H 0.5260 0.7162 0.7226 0.078 Uiso 1 1 calc R U . . .
C97 C 0.5009(9) 0.6097(6) 0.7460(2) 0.067(3) Uani 1 1 d . . . . .
H97A H 0.5238 0.5871 0.7674 0.080 Uiso 1 1 calc R U . . .
H97B H 0.4232 0.6142 0.7439 0.080 Uiso 1 1 calc R U . . .
C98 C 0.5312(12) 0.5517(7) 0.7209(3) 0.089(4) Uani 1 1 d . . . . .
H98A H 0.5082 0.5748 0.6996 0.107 Uiso 1 1 calc R U . . .
H98B H 0.4907 0.5016 0.7228 0.107 Uiso 1 1 calc R U . . .
C99 C 0.6472(11) 0.5294(7) 0.7216(3) 0.082(4) Uani 1 1 d . . . . .
H99A H 0.6893 0.5791 0.7250 0.099 Uiso 1 1 calc R U . . .
H99B H 0.6589 0.5080 0.7003 0.099 Uiso 1 1 calc R U . . .
C100 C 0.6899(10) 0.4686(6) 0.7468(3) 0.086(4) Uani 1 1 d . . . . .
H10A H 0.6600 0.4803 0.7671 0.103 Uiso 1 1 calc R U . . .
H10B H 0.6660 0.4143 0.7397 0.103 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.964(5) . ?
Pt1 O1 2.012(5) . ?
Pt1 N2 2.018(5) . ?
Pt1 N1 2.021(6) . ?
Pt2 O3 1.986(6) . ?
Pt2 O4 1.984(6) . ?
Pt2 N4 2.017(6) . ?
Pt2 N3 2.018(6) . ?
Pt3 O5 1.992(4) 4_757 ?
Pt3 O5 1.992(4) . ?
Pt3 N5 2.016(5) . ?
Pt3 N5 2.016(5) 4_757 ?
O1 C2 1.309(8) . ?
O2 C13 1.342(9) . ?
O3 C42 1.322(9) . ?
O4 C53 1.319(9) . ?
O5 C82 1.324(8) . ?
N1 C11 1.295(9) . ?
N1 C40 1.490(10) . ?
N2 C22 1.294(9) . ?
N2 C23 1.463(10) . ?
N3 C51 1.301(11) . ?
N3 C63 1.484(11) . ?
N4 C62 1.292(10) . ?
N4 C80 1.482(11) . ?
N5 C91 1.290(8) . ?
N5 C92 1.487(8) . ?
C1 C10 1.380(10) . ?
C1 C2 1.440(9) . ?
C1 C11 1.445(9) . ?
C2 C3 1.398(9) . ?
C3 C4 1.401(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(9) . ?
C4 C9 1.427(9) . ?
C5 C6 1.362(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.349(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.436(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C21 1.386(10) . ?
C12 C13 1.422(10) . ?
C12 C22 1.446(10) . ?
C13 C14 1.377(10) . ?
C14 C15 1.420(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(11) . ?
C15 C20 1.426(11) . ?
C16 C17 1.361(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.514(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.566(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.459(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.478(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.462(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.479(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.442(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.495(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.533(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.543(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.543(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.523(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.540(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.536(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.534(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.536(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.534(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C50 1.399(11) . ?
C41 C51 1.415(12) . ?
C41 C42 1.446(10) . ?
C42 C43 1.385(12) . ?
C43 C44 1.407(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.415(14) . ?
C44 C49 1.435(11) . ?
C45 C46 1.364(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.419(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.417(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(13) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C61 1.389(11) . ?
C52 C62 1.435(13) . ?
C52 C53 1.442(11) . ?
C53 C54 1.383(13) . ?
C54 C55 1.411(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.411(13) . ?
C55 C60 1.434(11) . ?
C56 C57 1.365(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.412(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.349(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(12) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.532(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.523(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.529(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.499(15) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.539(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.437(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.512(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.537(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.461(16) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.590(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.422(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.578(17) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.500(14) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.524(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.520(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.518(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.505(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C90 1.385(9) . ?
C81 C82 1.439(9) . ?
C81 C91 1.445(9) . ?
C82 C83 1.374(9) . ?
C83 C84 1.400(9) . ?
C83 H83 0.9500 . ?
C84 C89 1.426(9) . ?
C84 C85 1.428(9) . ?
C85 C86 1.362(10) . ?
C85 H85 0.9500 . ?
C86 C87 1.412(10) . ?
C86 H86 0.9500 . ?
C87 C88 1.359(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.427(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.418(9) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 C93 1.496(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.459(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.586(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.482(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.534(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.513(15) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.523(18) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.523(17) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C100 1.53(3) 4_757 ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?

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
O2 Pt1 O1 177.3(2) . . ?
O2 Pt1 N2 93.0(2) . . ?
O1 Pt1 N2 87.8(2) . . ?
O2 Pt1 N1 87.0(2) . . ?
O1 Pt1 N1 92.3(2) . . ?
N2 Pt1 N1 178.5(2) . . ?
O3 Pt2 O4 176.3(2) . . ?
O3 Pt2 N4 86.9(3) . . ?
O4 Pt2 N4 92.6(3) . . ?
O3 Pt2 N3 92.7(3) . . ?
O4 Pt2 N3 88.0(3) . . ?
N4 Pt2 N3 177.1(3) . . ?
O5 Pt3 O5 179.2(3) 4_757 . ?
O5 Pt3 N5 88.6(2) 4_757 . ?
O5 Pt3 N5 91.4(2) . . ?
O5 Pt3 N5 91.4(2) 4_757 4_757 ?
O5 Pt3 N5 88.6(2) . 4_757 ?
N5 Pt3 N5 177.4(3) . 4_757 ?
C2 O1 Pt1 127.2(4) . . ?
C13 O2 Pt1 127.6(5) . . ?
C42 O3 Pt2 126.7(5) . . ?
C53 O4 Pt2 127.3(5) . . ?
C82 O5 Pt3 125.4(4) . . ?
C11 N1 C40 116.0(6) . . ?
C11 N1 Pt1 124.0(5) . . ?
C40 N1 Pt1 120.0(5) . . ?
C22 N2 C23 114.6(6) . . ?
C22 N2 Pt1 123.8(5) . . ?
C23 N2 Pt1 121.2(5) . . ?
C51 N3 C63 116.4(6) . . ?
C51 N3 Pt2 122.6(6) . . ?
C63 N3 Pt2 120.9(5) . . ?
C62 N4 C80 116.1(6) . . ?
C62 N4 Pt2 123.7(6) . . ?
C80 N4 Pt2 119.8(5) . . ?
C91 N5 C92 115.3(6) . . ?
C91 N5 Pt3 123.4(5) . . ?
C92 N5 Pt3 121.2(4) . . ?
C10 C1 C2 119.9(6) . . ?
C10 C1 C11 117.0(6) . . ?
C2 C1 C11 123.1(6) . . ?
O1 C2 C3 117.5(6) . . ?
O1 C2 C1 124.6(6) . . ?
C3 C2 C1 117.9(6) . . ?
C4 C3 C2 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 122.7(6) . . ?
C3 C4 C9 119.7(6) . . ?
C5 C4 C9 117.5(6) . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 120.6(8) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.0(8) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.5(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C4 118.2(7) . . ?
C10 C9 C8 123.2(7) . . ?
C4 C9 C8 118.6(7) . . ?
C1 C10 C9 122.5(7) . . ?
C1 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N1 C11 C1 128.6(6) . . ?
N1 C11 H11 115.7 . . ?
C1 C11 H11 115.7 . . ?
C21 C12 C13 118.8(7) . . ?
C21 C12 C22 117.0(7) . . ?
C13 C12 C22 124.2(6) . . ?
O2 C13 C14 116.8(7) . . ?
O2 C13 C12 123.5(6) . . ?
C14 C13 C12 119.8(7) . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 123.2(7) . . ?
C16 C15 C20 117.8(7) . . ?
C14 C15 C20 119.0(7) . . ?
C17 C16 C15 121.9(8) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 122.3(7) . . ?
C21 C20 C15 117.8(7) . . ?
C19 C20 C15 119.8(7) . . ?
C12 C21 C20 122.8(7) . . ?
C12 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N2 C22 C12 127.8(6) . . ?
N2 C22 H22 116.1 . . ?
C12 C22 H22 116.1 . . ?
N2 C23 C24 108.5(8) . . ?
N2 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
N2 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 C25 114.1(8) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 115.6(8) . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 118.7(9) . . ?
C25 C26 H26A 107.6 . . ?
C27 C26 H26A 107.6 . . ?
C25 C26 H26B 107.6 . . ?
C27 C26 H26B 107.6 . . ?
H26A C26 H26B 107.1 . . ?
C28 C27 C26 120.3(10) . . ?
C28 C27 H27A 107.2 . . ?
C26 C27 H27A 107.2 . . ?
C28 C27 H27B 107.2 . . ?
C26 C27 H27B 107.2 . . ?
H27A C27 H27B 106.9 . . ?
C27 C28 C29 119.9(10) . . ?
C27 C28 H28A 107.3 . . ?
C29 C28 H28A 107.3 . . ?
C27 C28 H28B 107.3 . . ?
C29 C28 H28B 107.3 . . ?
H28A C28 H28B 106.9 . . ?
C30 C29 C28 119.9(10) . . ?
C30 C29 H29A 107.4 . . ?
C28 C29 H29A 107.4 . . ?
C30 C29 H29B 107.4 . . ?
C28 C29 H29B 107.4 . . ?
H29A C29 H29B 106.9 . . ?
C29 C30 C31 121.1(10) . . ?
C29 C30 H30A 107.0 . . ?
C31 C30 H30A 107.0 . . ?
C29 C30 H30B 107.0 . . ?
C31 C30 H30B 107.0 . . ?
H30A C30 H30B 106.8 . . ?
C30 C31 C32 116.7(9) . . ?
C30 C31 H31A 108.1 . . ?
C32 C31 H31A 108.1 . . ?
C30 C31 H31B 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 106.8(8) . . ?
C31 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C34 C33 C32 95.3(7) . . ?
C34 C33 H33A 112.7 . . ?
C32 C33 H33A 112.7 . . ?
C34 C33 H33B 112.7 . . ?
C32 C33 H33B 112.7 . . ?
H33A C33 H33B 110.2 . . ?
C35 C34 C33 102.0(8) . . ?
C35 C34 H34A 111.4 . . ?
C33 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
C33 C34 H34B 111.4 . . ?
H34A C34 H34B 109.2 . . ?
C34 C35 C36 119.5(8) . . ?
C34 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
C34 C35 H35B 107.5 . . ?
C36 C35 H35B 107.5 . . ?
H35A C35 H35B 107.0 . . ?
C37 C36 C35 103.3(8) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C38 C37 C36 111.6(7) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 112.8(7) . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 115.5(8) . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
N1 C40 C39 112.0(7) . . ?
N1 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
N1 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C50 C41 C51 118.6(7) . . ?
C50 C41 C42 117.9(8) . . ?
C51 C41 C42 123.5(7) . . ?
O3 C42 C43 118.0(7) . . ?
O3 C42 C41 123.2(8) . . ?
C43 C42 C41 118.7(7) . . ?
C42 C43 C44 123.0(7) . . ?
C42 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C43 C44 C45 123.2(8) . . ?
C43 C44 C49 118.6(9) . . ?
C45 C44 C49 118.2(8) . . ?
C46 C45 C44 121.4(9) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.2(10) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.1(9) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 121.1(9) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 122.9(8) . . ?
C50 C49 C44 118.1(8) . . ?
C48 C49 C44 119.0(9) . . ?
C49 C50 C41 123.6(7) . . ?
C49 C50 H50 118.2 . . ?
C41 C50 H50 118.2 . . ?
N3 C51 C41 129.4(7) . . ?
N3 C51 H51 115.3 . . ?
C41 C51 H51 115.3 . . ?
C61 C52 C62 117.1(7) . . ?
C61 C52 C53 119.0(8) . . ?
C62 C52 C53 123.9(7) . . ?
O4 C53 C54 118.6(7) . . ?
O4 C53 C52 123.5(8) . . ?
C54 C53 C52 118.0(7) . . ?
C53 C54 C55 123.0(7) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 H54 118.5 . . ?
C56 C55 C54 122.9(7) . . ?
C56 C55 C60 118.4(7) . . ?
C54 C55 C60 118.7(8) . . ?
C57 C56 C55 121.0(8) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C58 120.4(9) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 120.5(8) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.9(8) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C61 C60 C59 123.3(7) . . ?
C61 C60 C55 118.0(7) . . ?
C59 C60 C55 118.7(8) . . ?
C60 C61 C52 123.3(7) . . ?
C60 C61 H61 118.3 . . ?
C52 C61 H61 118.3 . . ?
N4 C62 C52 128.2(7) . . ?
N4 C62 H62 115.9 . . ?
C52 C62 H62 115.9 . . ?
N3 C63 C64 112.3(8) . . ?
N3 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
N3 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C65 115.0(7) . . ?
C63 C64 H64A 108.5 . . ?
C65 C64 H64A 108.5 . . ?
C63 C64 H64B 108.5 . . ?
C65 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C66 C65 C64 114.6(9) . . ?
C66 C65 H65A 108.6 . . ?
C64 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
C64 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C67 C66 C65 113.8(9) . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 C68 109.2(8) . . ?
C66 C67 H67A 109.8 . . ?
C68 C67 H67A 109.8 . . ?
C66 C67 H67B 109.8 . . ?
C68 C67 H67B 109.8 . . ?
H67A C67 H67B 108.3 . . ?
C69 C68 C67 113.1(9) . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C68 C69 C70 117.9(10) . . ?
C68 C69 H69A 107.8 . . ?
C70 C69 H69A 107.8 . . ?
C68 C69 H69B 107.8 . . ?
C70 C69 H69B 107.8 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 C71 114.4(9) . . ?
C69 C70 H70A 108.7 . . ?
C71 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
C71 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C72 C71 C70 114.4(9) . . ?
C72 C71 H71A 108.7 . . ?
C70 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 C73 115.1(10) . . ?
C71 C72 H72A 108.5 . . ?
C73 C72 H72A 108.5 . . ?
C71 C72 H72B 108.5 . . ?
C73 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C74 C73 C72 113.8(12) . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 C75 108.8(13) . . ?
C73 C74 H74A 109.9 . . ?
C75 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
C75 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C76 C75 C74 111.7(9) . . ?
C76 C75 H75A 109.3 . . ?
C74 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 C77 114.8(8) . . ?
C75 C76 H76A 108.6 . . ?
C77 C76 H76A 108.6 . . ?
C75 C76 H76B 108.6 . . ?
C77 C76 H76B 108.6 . . ?
H76A C76 H76B 107.5 . . ?
C76 C77 C78 114.4(8) . . ?
C76 C77 H77A 108.7 . . ?
C78 C77 H77A 108.7 . . ?
C76 C77 H77B 108.7 . . ?
C78 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C79 C78 C77 113.5(8) . . ?
C79 C78 H78A 108.9 . . ?
C77 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C77 C78 H78B 108.9 . . ?
H78A C78 H78B 107.7 . . ?
C80 C79 C78 113.0(7) . . ?
C80 C79 H79A 109.0 . . ?
C78 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
N4 C80 C79 110.8(6) . . ?
N4 C80 H80A 109.5 . . ?
C79 C80 H80A 109.5 . . ?
N4 C80 H80B 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C90 C81 C82 119.4(6) . . ?
C90 C81 C91 117.3(6) . . ?
C82 C81 C91 123.2(6) . . ?
O5 C82 C83 117.9(6) . . ?
O5 C82 C81 123.5(6) . . ?
C83 C82 C81 118.6(6) . . ?
C82 C83 C84 122.9(6) . . ?
C82 C83 H83 118.5 . . ?
C84 C83 H83 118.5 . . ?
C83 C84 C89 119.0(6) . . ?
C83 C84 C85 122.7(6) . . ?
C89 C84 C85 118.3(6) . . ?
C86 C85 C84 120.9(7) . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C85 C86 C87 120.8(7) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C88 C87 C86 120.0(6) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 121.2(7) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C90 C89 C88 123.0(6) . . ?
C90 C89 C84 118.2(5) . . ?
C88 C89 C84 118.8(6) . . ?
C81 C90 C89 121.9(6) . . ?
C81 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
N5 C91 C81 127.6(6) . . ?
N5 C91 H91 116.2 . . ?
C81 C91 H91 116.2 . . ?
N5 C92 C93 113.9(6) . . ?
N5 C92 H92A 108.8 . . ?
C93 C92 H92A 108.8 . . ?
N5 C92 H92B 108.8 . . ?
C93 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
C94 C93 C92 115.1(7) . . ?
C94 C93 H93A 108.5 . . ?
C92 C93 H93A 108.5 . . ?
C94 C93 H93B 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C93 C94 C95 113.1(7) . . ?
C93 C94 H94A 109.0 . . ?
C95 C94 H94A 109.0 . . ?
C93 C94 H94B 109.0 . . ?
C95 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C96 C95 C94 115.9(8) . . ?
C96 C95 H95A 108.3 . . ?
C94 C95 H95A 108.3 . . ?
C96 C95 H95B 108.3 . . ?
C94 C95 H95B 108.3 . . ?
H95A C95 H95B 107.4 . . ?
C95 C96 C97 115.5(9) . . ?
C95 C96 H96A 108.4 . . ?
C97 C96 H96A 108.4 . . ?
C95 C96 H96B 108.4 . . ?
C97 C96 H96B 108.4 . . ?
H96A C96 H96B 107.5 . . ?
C98 C97 C96 115.0(9) . . ?
C98 C97 H97A 108.5 . . ?
C96 C97 H97A 108.5 . . ?
C98 C97 H97B 108.5 . . ?
C96 C97 H97B 108.5 . . ?
H97A C97 H97B 107.5 . . ?
C97 C98 C99 117.5(10) . . ?
C97 C98 H98A 107.9 . . ?
C99 C98 H98A 107.9 . . ?
C97 C98 H98B 107.9 . . ?
C99 C98 H98B 107.9 . . ?
H98A C98 H98B 107.2 . . ?
C98 C99 C100 116.8(10) . . ?
C98 C99 H99A 108.1 . . ?
C100 C99 H99A 108.1 . . ?
C98 C99 H99B 108.1 . . ?
C100 C99 H99B 108.1 . . ?
H99A C99 H99B 107.3 . . ?
C100 C100 C99 113.5(9) 4_757 . ?
C100 C100 H10A 108.9 4_757 . ?
C99 C100 H10A 108.9 . . ?
C100 C100 H10B 108.9 4_757 . ?
C99 C100 H10B 108.9 . . ?
H10A C100 H10B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C2 C3 174.2(5) . . . . ?
Pt1 O1 C2 C1 -5.3(10) . . . . ?
C10 C1 C2 O1 -179.8(7) . . . . ?
C11 C1 C2 O1 2.7(11) . . . . ?
C10 C1 C2 C3 0.7(10) . . . . ?
C11 C1 C2 C3 -176.8(7) . . . . ?
O1 C2 C3 C4 179.3(6) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C2 C3 C4 C5 -179.3(6) . . . . ?
C2 C3 C4 C9 1.0(10) . . . . ?
C3 C4 C5 C6 -178.4(7) . . . . ?
C9 C4 C5 C6 1.3(11) . . . . ?
C4 C5 C6 C7 -1.5(13) . . . . ?
C5 C6 C7 C8 0.6(18) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C3 C4 C9 C10 -0.3(11) . . . . ?
C5 C4 C9 C10 180.0(7) . . . . ?
C3 C4 C9 C8 179.6(9) . . . . ?
C5 C4 C9 C8 -0.1(12) . . . . ?
C7 C8 C9 C10 179.1(12) . . . . ?
C7 C8 C9 C4 -0.8(18) . . . . ?
C2 C1 C10 C9 0.0(13) . . . . ?
C11 C1 C10 C9 177.6(8) . . . . ?
C4 C9 C10 C1 -0.2(13) . . . . ?
C8 C9 C10 C1 180.0(10) . . . . ?
C40 N1 C11 C1 -179.1(7) . . . . ?
Pt1 N1 C11 C1 -2.1(11) . . . . ?
C10 C1 C11 N1 -176.2(8) . . . . ?
C2 C1 C11 N1 1.4(13) . . . . ?
Pt1 O2 C13 C14 -177.1(5) . . . . ?
Pt1 O2 C13 C12 2.4(11) . . . . ?
C21 C12 C13 O2 177.6(7) . . . . ?
C22 C12 C13 O2 -4.4(12) . . . . ?
C21 C12 C13 C14 -2.9(11) . . . . ?
C22 C12 C13 C14 175.0(7) . . . . ?
O2 C13 C14 C15 -176.8(7) . . . . ?
C12 C13 C14 C15 3.7(12) . . . . ?
C13 C14 C15 C16 177.0(8) . . . . ?
C13 C14 C15 C20 -2.2(12) . . . . ?
C14 C15 C16 C17 -177.5(8) . . . . ?
C20 C15 C16 C17 1.7(12) . . . . ?
C15 C16 C17 C18 -0.9(13) . . . . ?
C16 C17 C18 C19 -0.3(13) . . . . ?
C17 C18 C19 C20 0.7(13) . . . . ?
C18 C19 C20 C21 178.1(8) . . . . ?
C18 C19 C20 C15 0.1(12) . . . . ?
C16 C15 C20 C21 -179.4(7) . . . . ?
C14 C15 C20 C21 -0.1(11) . . . . ?
C16 C15 C20 C19 -1.3(11) . . . . ?
C14 C15 C20 C19 177.9(7) . . . . ?
C13 C12 C21 C20 0.7(12) . . . . ?
C22 C12 C21 C20 -177.4(7) . . . . ?
C19 C20 C21 C12 -177.2(8) . . . . ?
C15 C20 C21 C12 0.8(12) . . . . ?
C23 N2 C22 C12 -171.2(8) . . . . ?
Pt1 N2 C22 C12 2.0(11) . . . . ?
C21 C12 C22 N2 -180.0(7) . . . . ?
C13 C12 C22 N2 2.1(12) . . . . ?
C22 N2 C23 C24 90.8(9) . . . . ?
Pt1 N2 C23 C24 -82.7(8) . . . . ?
N2 C23 C24 C25 169.5(8) . . . . ?
C23 C24 C25 C26 -130.5(10) . . . . ?
C24 C25 C26 C27 65.5(13) . . . . ?
C25 C26 C27 C28 -177.5(9) . . . . ?
C26 C27 C28 C29 179.3(10) . . . . ?
C27 C28 C29 C30 -179.4(10) . . . . ?
C28 C29 C30 C31 167.6(10) . . . . ?
C29 C30 C31 C32 -46.1(16) . . . . ?
C30 C31 C32 C33 -58.6(14) . . . . ?
C31 C32 C33 C34 -166.7(9) . . . . ?
C32 C33 C34 C35 -125.4(10) . . . . ?
C33 C34 C35 C36 -148.7(10) . . . . ?
C34 C35 C36 C37 -133.5(11) . . . . ?
C35 C36 C37 C38 -63.9(11) . . . . ?
C36 C37 C38 C39 -172.9(8) . . . . ?
C37 C38 C39 C40 -66.7(10) . . . . ?
C11 N1 C40 C39 104.6(8) . . . . ?
Pt1 N1 C40 C39 -72.5(9) . . . . ?
C38 C39 C40 N1 -54.8(10) . . . . ?
Pt2 O3 C42 C43 -168.5(5) . . . . ?
Pt2 O3 C42 C41 14.3(10) . . . . ?
C50 C41 C42 O3 176.0(6) . . . . ?
C51 C41 C42 O3 -1.9(11) . . . . ?
C50 C41 C42 C43 -1.3(10) . . . . ?
C51 C41 C42 C43 -179.2(7) . . . . ?
O3 C42 C43 C44 -178.3(7) . . . . ?
C41 C42 C43 C44 -0.9(11) . . . . ?
C42 C43 C44 C45 -178.1(8) . . . . ?
C42 C43 C44 C49 1.8(12) . . . . ?
C43 C44 C45 C46 -178.7(8) . . . . ?
C49 C44 C45 C46 1.4(13) . . . . ?
C44 C45 C46 C47 -0.3(15) . . . . ?
C45 C46 C47 C48 -0.1(15) . . . . ?
C46 C47 C48 C49 -0.7(15) . . . . ?
C47 C48 C49 C50 -179.8(8) . . . . ?
C47 C48 C49 C44 1.9(13) . . . . ?
C43 C44 C49 C50 -0.5(11) . . . . ?
C45 C44 C49 C50 179.4(7) . . . . ?
C43 C44 C49 C48 178.0(7) . . . . ?
C45 C44 C49 C48 -2.1(11) . . . . ?
C48 C49 C50 C41 179.8(7) . . . . ?
C44 C49 C50 C41 -1.8(11) . . . . ?
C51 C41 C50 C49 -179.3(7) . . . . ?
C42 C41 C50 C49 2.7(11) . . . . ?
C63 N3 C51 C41 -174.5(7) . . . . ?
Pt2 N3 C51 C41 2.4(11) . . . . ?
C50 C41 C51 N3 175.0(8) . . . . ?
C42 C41 C51 N3 -7.1(12) . . . . ?
Pt2 O4 C53 C54 -170.3(6) . . . . ?
Pt2 O4 C53 C52 10.0(11) . . . . ?
C61 C52 C53 O4 179.1(8) . . . . ?
C62 C52 C53 O4 -2.4(13) . . . . ?
C61 C52 C53 C54 -0.6(11) . . . . ?
C62 C52 C53 C54 177.8(7) . . . . ?
O4 C53 C54 C55 179.5(7) . . . . ?
C52 C53 C54 C55 -0.7(12) . . . . ?
C53 C54 C55 C56 -177.8(8) . . . . ?
C53 C54 C55 C60 1.4(12) . . . . ?
C54 C55 C56 C57 179.5(8) . . . . ?
C60 C55 C56 C57 0.2(11) . . . . ?
C55 C56 C57 C58 -1.0(12) . . . . ?
C56 C57 C58 C59 1.6(12) . . . . ?
C57 C58 C59 C60 -1.4(12) . . . . ?
C58 C59 C60 C61 -177.8(8) . . . . ?
C58 C59 C60 C55 0.6(11) . . . . ?
C56 C55 C60 C61 178.5(7) . . . . ?
C54 C55 C60 C61 -0.8(11) . . . . ?
C56 C55 C60 C59 0.0(11) . . . . ?
C54 C55 C60 C59 -179.3(7) . . . . ?
C59 C60 C61 C52 177.9(7) . . . . ?
C55 C60 C61 C52 -0.5(11) . . . . ?
C62 C52 C61 C60 -177.3(7) . . . . ?
C53 C52 C61 C60 1.3(12) . . . . ?
C80 N4 C62 C52 -173.6(7) . . . . ?
Pt2 N4 C62 C52 -0.7(11) . . . . ?
C61 C52 C62 N4 176.0(8) . . . . ?
C53 C52 C62 N4 -2.5(13) . . . . ?
C51 N3 C63 C64 99.5(8) . . . . ?
Pt2 N3 C63 C64 -77.5(8) . . . . ?
N3 C63 C64 C65 -54.7(9) . . . . ?
C63 C64 C65 C66 -67.6(9) . . . . ?
C64 C65 C66 C67 178.4(7) . . . . ?
C65 C66 C67 C68 -74.0(10) . . . . ?
C66 C67 C68 C69 -179.7(10) . . . . ?
C67 C68 C69 C70 -174.3(10) . . . . ?
C68 C69 C70 C71 57.4(15) . . . . ?
C69 C70 C71 C72 168.6(11) . . . . ?
C70 C71 C72 C73 168.4(11) . . . . ?
C71 C72 C73 C74 63.5(19) . . . . ?
C72 C73 C74 C75 -173.5(11) . . . . ?
C73 C74 C75 C76 65.8(16) . . . . ?
C74 C75 C76 C77 163.7(11) . . . . ?
C75 C76 C77 C78 179.4(10) . . . . ?
C76 C77 C78 C79 63.3(11) . . . . ?
C77 C78 C79 C80 -175.8(7) . . . . ?
C62 N4 C80 C79 99.5(8) . . . . ?
Pt2 N4 C80 C79 -73.6(7) . . . . ?
C78 C79 C80 N4 175.8(6) . . . . ?
Pt3 O5 C82 C83 -162.2(5) . . . . ?
Pt3 O5 C82 C81 18.7(8) . . . . ?
C90 C81 C82 O5 178.3(6) . . . . ?
C91 C81 C82 O5 2.3(9) . . . . ?
C90 C81 C82 C83 -0.8(9) . . . . ?
C91 C81 C82 C83 -176.8(6) . . . . ?
O5 C82 C83 C84 -179.7(6) . . . . ?
C81 C82 C83 C84 -0.6(9) . . . . ?
C82 C83 C84 C89 1.4(10) . . . . ?
C82 C83 C84 C85 -177.2(6) . . . . ?
C83 C84 C85 C86 179.0(7) . . . . ?
C89 C84 C85 C86 0.4(10) . . . . ?
C84 C85 C86 C87 0.7(11) . . . . ?
C85 C86 C87 C88 -0.2(11) . . . . ?
C86 C87 C88 C89 -1.5(10) . . . . ?
C87 C88 C89 C90 -177.2(6) . . . . ?
C87 C88 C89 C84 2.6(9) . . . . ?
C83 C84 C89 C90 -0.8(9) . . . . ?
C85 C84 C89 C90 177.8(6) . . . . ?
C83 C84 C89 C88 179.3(6) . . . . ?
C85 C84 C89 C88 -2.1(9) . . . . ?
C82 C81 C90 C89 1.4(9) . . . . ?
C91 C81 C90 C89 177.6(6) . . . . ?
C88 C89 C90 C81 179.3(6) . . . . ?
C84 C89 C90 C81 -0.5(9) . . . . ?
C92 N5 C91 C81 176.4(6) . . . . ?
Pt3 N5 C91 C81 -6.8(10) . . . . ?
C90 C81 C91 N5 175.3(6) . . . . ?
C82 C81 C91 N5 -8.6(10) . . . . ?
C91 N5 C92 C93 -93.3(8) . . . . ?
Pt3 N5 C92 C93 89.8(7) . . . . ?
N5 C92 C93 C94 -66.5(9) . . . . ?
C92 C93 C94 C95 -168.4(7) . . . . ?
C93 C94 C95 C96 -178.4(8) . . . . ?
C94 C95 C96 C97 -179.0(9) . . . . ?
C95 C96 C97 C98 179.0(10) . . . . ?
C96 C97 C98 C99 64.0(15) . . . . ?
C97 C98 C99 C100 77.7(13) . . . . ?
C98 C99 C100 C100 -162.0(10) . . . 4_757 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.941 0.750 202 51 ' '
2 0.179 0.917 0.613 11 0 ' '
3 0.320 0.917 0.887 10 0 ' '
4 0.750 0.059 0.250 202 51 ' '
5 0.679 0.083 0.113 10 0 ' '
6 0.821 0.083 0.387 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2034338'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H42 N2 O2 Pt'
_chemical_formula_moiety         'C36 H42 N2 O2 Pt'
_chemical_formula_weight         729.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
_space_group_IT_number           88
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
#------------------------------------------------------------------------------
_cell_length_a                   25.9465(5)
_cell_length_b                   25.9465(5)
_cell_length_c                   18.3068(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     12324.5(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    35337
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      26.23
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5856.00
_exptl_absorpt_coefficient_mu    4.570
_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_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.796

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            116433
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7071
_reflns_number_gt                5611
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1883
_refine_ls_number_restraints     82
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7071
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0702P)²+257.1528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.54769(2) 0.88535(2) 0.45263(2) 0.04956(16) Uani 1 1 d . . . . .
O1 O 0.5791(5) 0.9247(4) 0.5343(5) 0.091(3) Uani 1 1 d . . . . .
O2 O 0.5143(4) 0.8413(4) 0.3746(6) 0.088(3) Uani 1 1 d . . . . .
N1 N 0.5682(5) 0.8164(4) 0.4996(7) 0.078(3) Uani 1 1 d . . . . .
N2 N 0.5322(5) 0.9504(4) 0.4050(6) 0.075(3) Uani 1 1 d . . . . .
C1 C 0.5921(5) 0.8546(5) 0.6212(9) 0.077(4) Uani 1 1 d . . . . .
C2 C 0.5870(5) 0.9039(5) 0.6017(6) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.6021(5) 0.9463(7) 0.6551(8) 0.086(4) Uani 1 1 d . . . . .
H3 H 0.6014 0.9815 0.6409 0.103 Uiso 1 1 calc R U . . .
C4 C 0.6169(5) 0.9321(6) 0.7252(6) 0.064(3) Uani 1 1 d . . . . .
C5 C 0.6331(6) 0.9660(5) 0.7817(7) 0.073(4) Uani 1 1 d . . . . .
H5 H 0.6344 1.0021 0.7727 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6468(6) 0.9476(5) 0.8488(7) 0.074(4) Uani 1 1 d . . . . .
H6 H 0.6575 0.9708 0.8860 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6452(5) 0.8950(5) 0.8628(7) 0.071(3) Uani 1 1 d . . . . .
H7 H 0.6541 0.8826 0.9099 0.085 Uiso 1 1 calc R U . . .
C8 C 0.6310(6) 0.8608(6) 0.8092(8) 0.075(4) Uani 1 1 d . . . . .
H8 H 0.6312 0.8248 0.8190 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6163(5) 0.8786(6) 0.7412(8) 0.076(4) Uani 1 1 d . . . . .
C10 C 0.6040(5) 0.8415(7) 0.6877(8) 0.081(4) Uani 1 1 d . . . . .
H10 H 0.6045 0.8061 0.7005 0.097 Uiso 1 1 calc R U . . .
C11 C 0.5823(5) 0.8131(6) 0.5676(9) 0.083(4) Uani 1 1 d . . . . .
H11 H 0.5870 0.7791 0.5854 0.099 Uiso 1 1 calc R U . . .
C12 C 0.4847(5) 0.9117(6) 0.3036(7) 0.072(3) Uani 1 1 d . . . . .
C13 C 0.4891(5) 0.8606(8) 0.3167(7) 0.089(6) Uani 1 1 d . . . . .
C14 C 0.4651(5) 0.8227(6) 0.2702(7) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.4685 0.7871 0.2817 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4366(4) 0.8374(5) 0.2077(6) 0.059(3) Uani 1 1 d . . . . .
C16 C 0.4125(5) 0.8045(5) 0.1574(7) 0.063(3) Uani 1 1 d . . . . .
H16 H 0.4124 0.7685 0.1665 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3898(5) 0.8225(5) 0.0970(8) 0.073(3) Uani 1 1 d . . . . .
H17 H 0.3739 0.7989 0.0643 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3887(5) 0.8761(6) 0.0803(7) 0.071(3) Uani 1 1 d . . . . .
H18 H 0.3734 0.8884 0.0365 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4104(5) 0.9090(5) 0.1291(7) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.4083 0.9450 0.1201 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4356(5) 0.8919(4) 0.1920(6) 0.058(3) Uani 1 1 d . . . . .
C21 C 0.4587(5) 0.9264(6) 0.2394(7) 0.076(4) Uani 1 1 d . . . . .
H21 H 0.4569 0.9621 0.2280 0.091 Uiso 1 1 calc R U . . .
C22 C 0.5069(6) 0.9553(6) 0.3455(8) 0.076(4) Uani 1 1 d . . . . .
H22 H 0.5019 0.9891 0.3269 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5673(6) 0.7698(7) 0.4593(11) 0.111(3) Uani 1 1 d D U . . .
H23A H 0.5421 0.7725 0.4189 0.133 Uiso 1 1 calc R U . . .
H23B H 0.5566 0.7410 0.4914 0.133 Uiso 1 1 calc R U . . .
C24 C 0.6213(6) 0.7588(7) 0.4280(10) 0.113(2) Uani 1 1 d D U . . .
H24A H 0.6475 0.7684 0.4649 0.136 Uiso 1 1 calc R U . . .
H24B H 0.6246 0.7214 0.4186 0.136 Uiso 1 1 calc R U . . .
C25 C 0.6325(7) 0.7881(7) 0.3570(9) 0.115(2) Uani 1 1 d D U . . .
H25A H 0.6381 0.8250 0.3681 0.138 Uiso 1 1 calc R U . . .
H25B H 0.6025 0.7854 0.3239 0.138 Uiso 1 1 calc R U . . .
C26 C 0.6806(5) 0.7658(7) 0.3192(10) 0.115(2) Uani 1 1 d D U . . .
H26A H 0.6768 0.7279 0.3160 0.138 Uiso 1 1 calc R U . . .
H26B H 0.6821 0.7794 0.2687 0.138 Uiso 1 1 calc R U . . .
C27 C 0.7317(7) 0.7781(7) 0.3577(11) 0.114(2) Uani 1 1 d D U . . .
H27A H 0.7302 0.7635 0.4076 0.137 Uiso 1 1 calc R U . . .
H27B H 0.7596 0.7600 0.3313 0.137 Uiso 1 1 calc R U . . .
C28 C 0.7456(8) 0.8322(7) 0.3634(11) 0.113(2) Uani 1 1 d . U . . .
H28A H 0.7697 0.8350 0.4051 0.136 Uiso 1 1 calc R U . . .
H28B H 0.7139 0.8508 0.3779 0.136 Uiso 1 1 calc R U . . .
C29 C 0.7689(8) 0.8622(7) 0.3023(11) 0.1112(19) Uani 1 1 d . U . . .
H29A H 0.8052 0.8511 0.2968 0.133 Uiso 1 1 calc R U . . .
H29B H 0.7507 0.8528 0.2567 0.133 Uiso 1 1 calc R U . . .
C30 C 0.7683(8) 0.9162(7) 0.3087(11) 0.1093(19) Uani 1 1 d . U . . .
H30A H 0.7928 0.9302 0.2721 0.131 Uiso 1 1 calc R U . . .
H30B H 0.7823 0.9250 0.3574 0.131 Uiso 1 1 calc R U . . .
C31 C 0.7196(8) 0.9440(7) 0.3000(11) 0.1073(19) Uani 1 1 d . U . . .
H31A H 0.6935 0.9258 0.3297 0.129 Uiso 1 1 calc R U . . .
H31B H 0.7091 0.9403 0.2483 0.129 Uiso 1 1 calc R U . . .
C32 C 0.7161(7) 1.0008(7) 0.3191(11) 0.1056(19) Uani 1 1 d . U . . .
H32A H 0.7205 1.0042 0.3726 0.127 Uiso 1 1 calc R U . . .
H32B H 0.7456 1.0186 0.2958 0.127 Uiso 1 1 calc R U . . .
C33 C 0.6692(7) 1.0282(7) 0.2987(10) 0.1032(19) Uani 1 1 d . U . . .
H33A H 0.6681 1.0295 0.2447 0.124 Uiso 1 1 calc R U . . .
H33B H 0.6729 1.0642 0.3160 0.124 Uiso 1 1 calc R U . . .
C34 C 0.6162(7) 1.0089(7) 0.3247(10) 0.101(2) Uani 1 1 d . U . . .
H34A H 0.5891 1.0332 0.3084 0.121 Uiso 1 1 calc R U . . .
H34B H 0.6090 0.9748 0.3027 0.121 Uiso 1 1 calc R U . . .
C35 C 0.6151(7) 1.0049(6) 0.3997(10) 0.098(2) Uani 1 1 d . U . . .
H35A H 0.6317 1.0356 0.4216 0.117 Uiso 1 1 calc R U . . .
H35B H 0.6346 0.9741 0.4151 0.117 Uiso 1 1 calc R U . . .
C36 C 0.5552(7) 1.0006(6) 0.4293(10) 0.095(2) Uani 1 1 d . U . . .
H36A H 0.5547 1.0026 0.4833 0.114 Uiso 1 1 calc R U . . .
H36B H 0.5346 1.0296 0.4098 0.114 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.943(10) . ?
Pt1 O1 1.985(10) . ?
Pt1 O2 2.025(10) . ?
Pt1 N1 2.054(11) . ?
O1 C2 1.362(14) . ?
O2 C13 1.342(15) . ?
N1 C11 1.300(18) . ?
N1 C23 1.42(2) . ?
N2 C22 1.277(16) . ?
N2 C36 1.500(18) . ?
C1 C10 1.30(2) . ?
C1 C2 1.334(18) . ?
C1 C11 1.48(2) . ?
C2 C3 1.52(2) . ?
C3 C4 1.388(18) . ?
C3 H3 0.9500 . ?
C4 C9 1.42(2) . ?
C4 C5 1.422(19) . ?
C5 C6 1.366(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(19) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.35(2) . ?
C12 C21 1.407(19) . ?
C12 C22 1.48(2) . ?
C13 C14 1.44(2) . ?
C14 C15 1.414(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(17) . ?
C15 C20 1.444(16) . ?
C16 C17 1.338(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.423(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.357(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.541(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.533(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.539(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.535(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.45(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.49(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.41(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.46(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.52(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.46(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.54(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.38(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.65(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
N2 Pt1 O1 88.7(5) . . ?
N2 Pt1 O2 94.9(5) . . ?
O1 Pt1 O2 175.9(4) . . ?
N2 Pt1 N1 176.6(5) . . ?
O1 Pt1 N1 91.5(5) . . ?
O2 Pt1 N1 85.1(5) . . ?
C2 O1 Pt1 122.7(9) . . ?
C13 O2 Pt1 123.7(11) . . ?
C11 N1 C23 116.6(14) . . ?
C11 N1 Pt1 122.0(11) . . ?
C23 N1 Pt1 121.4(12) . . ?
C22 N2 C36 111.9(12) . . ?
C22 N2 Pt1 125.1(10) . . ?
C36 N2 Pt1 122.5(10) . . ?
C10 C1 C2 121.6(16) . . ?
C10 C1 C11 118.3(14) . . ?
C2 C1 C11 120.1(13) . . ?
C1 C2 O1 129.6(13) . . ?
C1 C2 C3 119.7(12) . . ?
O1 C2 C3 109.5(12) . . ?
C4 C3 C2 118.1(14) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C9 116.6(14) . . ?
C3 C4 C5 126.1(14) . . ?
C9 C4 C5 117.3(11) . . ?
C6 C5 C4 121.0(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.2(13) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.8(13) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.1(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 117.5(15) . . ?
C8 C9 C4 120.6(12) . . ?
C10 C9 C4 121.8(15) . . ?
C1 C10 C9 121.8(17) . . ?
C1 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N1 C11 C1 129.6(14) . . ?
N1 C11 H11 115.2 . . ?
C1 C11 H11 115.2 . . ?
C13 C12 C21 117.0(14) . . ?
C13 C12 C22 128.5(14) . . ?
C21 C12 C22 114.3(14) . . ?
O2 C13 C12 123.2(16) . . ?
O2 C13 C14 114.9(17) . . ?
C12 C13 C14 121.9(12) . . ?
C15 C14 C13 121.2(13) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 126.8(12) . . ?
C16 C15 C20 117.3(11) . . ?
C14 C15 C20 115.7(12) . . ?
C17 C16 C15 121.8(12) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 121.8(12) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 117.7(12) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 122.5(12) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 121.0(12) . . ?
C21 C20 C15 120.2(12) . . ?
C19 C20 C15 118.8(11) . . ?
C20 C21 C12 123.8(15) . . ?
C20 C21 H21 118.1 . . ?
C12 C21 H21 118.1 . . ?
N2 C22 C12 124.5(13) . . ?
N2 C22 H22 117.8 . . ?
C12 C22 H22 117.8 . . ?
N1 C23 C24 109.7(14) . . ?
N1 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 113.3(14) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 110.3(14) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 114.6(15) . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 116.6(17) . . ?
C28 C27 H27A 108.1 . . ?
C26 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C26 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 C29 123.5(18) . . ?
C27 C28 H28A 106.5 . . ?
C29 C28 H28A 106.5 . . ?
C27 C28 H28B 106.5 . . ?
C29 C28 H28B 106.5 . . ?
H28A C28 H28B 106.5 . . ?
C30 C29 C28 117.0(17) . . ?
C30 C29 H29A 108.0 . . ?
C28 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
C28 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 119.4(18) . . ?
C29 C30 H30A 107.5 . . ?
C31 C30 H30A 107.5 . . ?
C29 C30 H30B 107.5 . . ?
C31 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C30 C31 C32 120.3(17) . . ?
C30 C31 H31A 107.2 . . ?
C32 C31 H31A 107.2 . . ?
C30 C31 H31B 107.2 . . ?
C32 C31 H31B 107.2 . . ?
H31A C31 H31B 106.9 . . ?
C33 C32 C31 117.7(16) . . ?
C33 C32 H32A 107.9 . . ?
C31 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C32 C33 C34 120.5(17) . . ?
C32 C33 H33A 107.2 . . ?
C34 C33 H33A 107.2 . . ?
C32 C33 H33B 107.2 . . ?
C34 C33 H33B 107.2 . . ?
H33A C33 H33B 106.8 . . ?
C35 C34 C33 110.6(16) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 110.7(16) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N2 C36 C35 109.7(12) . . ?
N2 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
N2 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?

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 O1 174.0(14) . . . . ?
C11 C1 C2 O1 -8(2) . . . . ?
C10 C1 C2 C3 8(2) . . . . ?
C11 C1 C2 C3 -174.2(12) . . . . ?
Pt1 O1 C2 C1 23(2) . . . . ?
Pt1 O1 C2 C3 -169.5(9) . . . . ?
C1 C2 C3 C4 -5.0(19) . . . . ?
O1 C2 C3 C4 -173.6(12) . . . . ?
C2 C3 C4 C9 -0.5(18) . . . . ?
C2 C3 C4 C5 178.7(12) . . . . ?
C3 C4 C5 C6 -180.0(14) . . . . ?
C9 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 C10 177.6(12) . . . . ?
C7 C8 C9 C4 2(2) . . . . ?
C3 C4 C9 C8 179.2(12) . . . . ?
C5 C4 C9 C8 -0.1(18) . . . . ?
C3 C4 C9 C10 3.4(18) . . . . ?
C5 C4 C9 C10 -175.9(12) . . . . ?
C2 C1 C10 C9 -5(2) . . . . ?
C11 C1 C10 C9 177.0(12) . . . . ?
C8 C9 C10 C1 -176.8(13) . . . . ?
C4 C9 C10 C1 -1(2) . . . . ?
C23 N1 C11 C1 173.2(15) . . . . ?
Pt1 N1 C11 C1 -7(2) . . . . ?
C10 C1 C11 N1 177.3(15) . . . . ?
C2 C1 C11 N1 -1(2) . . . . ?
Pt1 O2 C13 C12 2.2(18) . . . . ?
Pt1 O2 C13 C14 -175.9(8) . . . . ?
C21 C12 C13 O2 177.8(12) . . . . ?
C22 C12 C13 O2 2(2) . . . . ?
C21 C12 C13 C14 -4.2(19) . . . . ?
C22 C12 C13 C14 -179.9(13) . . . . ?
O2 C13 C14 C15 179.2(11) . . . . ?
C12 C13 C14 C15 1.0(19) . . . . ?
C13 C14 C15 C16 178.4(12) . . . . ?
C13 C14 C15 C20 3.2(17) . . . . ?
C14 C15 C16 C17 -174.8(13) . . . . ?
C20 C15 C16 C17 0.3(18) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C18 C19 C20 C21 177.9(12) . . . . ?
C18 C19 C20 C15 -3.1(18) . . . . ?
C16 C15 C20 C21 -179.9(11) . . . . ?
C14 C15 C20 C21 -4.3(17) . . . . ?
C16 C15 C20 C19 1.1(16) . . . . ?
C14 C15 C20 C19 176.8(11) . . . . ?
C19 C20 C21 C12 -179.9(12) . . . . ?
C15 C20 C21 C12 1(2) . . . . ?
C13 C12 C21 C20 3(2) . . . . ?
C22 C12 C21 C20 179.4(12) . . . . ?
C36 N2 C22 C12 172.7(13) . . . . ?
Pt1 N2 C22 C12 1(2) . . . . ?
C13 C12 C22 N2 -4(2) . . . . ?
C21 C12 C22 N2 -179.6(14) . . . . ?
C11 N1 C23 C24 -85.7(19) . . . . ?
Pt1 N1 C23 C24 94.6(15) . . . . ?
N1 C23 C24 C25 -82(2) . . . . ?
C23 C24 C25 C26 -166.2(15) . . . . ?
C24 C25 C26 C27 -72(2) . . . . ?
C25 C26 C27 C28 -62(2) . . . . ?
C26 C27 C28 C29 -80(3) . . . . ?
C27 C28 C29 C30 164.2(19) . . . . ?
C28 C29 C30 C31 -72(3) . . . . ?
C29 C30 C31 C32 169.6(19) . . . . ?
C30 C31 C32 C33 170.6(19) . . . . ?
C31 C32 C33 C34 56(3) . . . . ?
C32 C33 C34 C35 56(2) . . . . ?
C33 C34 C35 C36 163.9(13) . . . . ?
C22 N2 C36 C35 -94.7(16) . . . . ?
Pt1 N2 C36 C35 77.7(16) . . . . ?
C34 C35 C36 N2 67.1(18) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2034339'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H46 N2 O2 Pt'
_chemical_formula_moiety         'C38 H46 N2 O2 Pt'
_chemical_formula_weight         757.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   60.9119
_cell_length_b                   14.2042
_cell_length_c                   24.0607
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.2220
_cell_angle_gamma                90.0000
_cell_volume                     20784.5263
_cell_formula_units_Z            24
_cell_measurement_reflns_used    66633
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      23.54
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9168.00
_exptl_absorpt_coefficient_mu    4.068
_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_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_T_max  0.666

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            195348
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             23855
_reflns_number_gt                11711
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2311
_refine_ls_wR_factor_gt          0.1942
_refine_ls_number_restraints     584
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         23855
_refine_ls_number_parameters     1162
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1005P)²+123.2095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         3.98
_refine_diff_density_min         -2.01
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.53623(2) 0.65387(3) 0.52366(2) 0.07282(15) Uani 1 1 d . . . . .
PT2 Pt 0.70529(2) 0.59571(3) 0.48058(2) 0.08839(18) Uani 1 1 d . . . . .
PT3 Pt 0.64112(2) 0.19651(4) 0.52789(3) 0.1149(2) Uani 1 1 d . . . . .
O1 O 0.68574(14) 0.6428(5) 0.5380(4) 0.107(3) Uani 1 1 d . . . . .
O2 O 0.52063(13) 0.6345(8) 0.5919(3) 0.128(4) Uani 1 1 d . . . . .
O3 O 0.72523(15) 0.5519(5) 0.4235(4) 0.113(3) Uani 1 1 d . . . . .
O5 O 0.55275(15) 0.6720(10) 0.4576(4) 0.164(5) Uani 1 1 d . . . . .
O6 O 0.66098(15) 0.1880(8) 0.4651(5) 0.145(4) Uani 1 1 d . . . . .
O34 O 0.62178(17) 0.1987(6) 0.5878(5) 0.133(3) Uani 1 1 d . U . . .
N4 N 0.62361(19) 0.2954(8) 0.4841(5) 0.115(3) Uani 1 1 d . . . . .
N8 N 0.56383(14) 0.6708(6) 0.5724(4) 0.087(3) Uani 1 1 d . . . . .
N23 N 0.71418(16) 0.7289(7) 0.4715(4) 0.097(3) Uani 1 1 d . . . . .
N26 N 0.6590(2) 0.1023(8) 0.5735(5) 0.121(4) Uani 1 1 d . . . . .
N30 N 0.50862(14) 0.6347(8) 0.4753(3) 0.095(3) Uani 1 1 d . . . . .
N37 N 0.69580(19) 0.4619(6) 0.4913(4) 0.110(3) Uani 1 1 d . . . . .
C7 C 0.8114(2) 0.6878(11) 0.3090(5) 0.112(4) Uani 1 1 d D . . . .
H7 H 0.823913 0.717823 0.295253 0.135 Uiso 1 1 calc R U . . .
C9 C 0.7635(2) 0.7421(9) 0.3931(5) 0.112(4) Uani 1 1 d D . . . .
H9 H 0.765469 0.807595 0.399554 0.135 Uiso 1 1 calc R U . . .
C10 C 0.57394(18) 0.6478(11) 0.4528(5) 0.111(4) Uani 1 1 d D . . . .
C11 C 0.7114(2) 0.3476(10) 0.3579(5) 0.120(3) Uani 1 1 d D U . . .
H11A H 0.723739 0.390868 0.351591 0.144 Uiso 1 1 calc R U . . .
H11B H 0.717565 0.289295 0.375041 0.144 Uiso 1 1 calc R U . . .
C12 C 0.80736(19) 0.5941(10) 0.2965(5) 0.099(4) Uani 1 1 d D . . . .
H12 H 0.817021 0.561486 0.273546 0.119 Uiso 1 1 calc R U . . .
C13 C 0.6315(3) 0.2698(14) 0.3298(7) 0.212(5) Uani 1 1 d D U . . .
H13A H 0.647181 0.287770 0.334815 0.254 Uiso 1 1 calc R U . . .
H13B H 0.623245 0.322372 0.311473 0.254 Uiso 1 1 calc R U . . .
C14 C 0.64293(18) 0.5962(8) 0.6330(4) 0.087(3) Uani 1 1 d D . . . .
C15 C 0.49135(17) 0.6233(11) 0.6508(5) 0.111(4) Uani 1 1 d D . . . .
H15 H 0.501553 0.629463 0.681979 0.133 Uiso 1 1 calc R U . . .
C16 C 0.62997(17) 0.6468(10) 0.6694(5) 0.102(4) Uani 1 1 d D . . . .
H16 H 0.631546 0.713138 0.672861 0.122 Uiso 1 1 calc R U . . .
C17 C 0.77477(18) 0.5957(8) 0.3498(4) 0.092(3) Uani 1 1 d D . . . .
C18 C 0.67192(19) 0.5923(8) 0.5654(5) 0.089(3) Uani 1 1 d D . . . .
C19 C 0.77889(18) 0.6926(9) 0.3622(5) 0.097(4) Uani 1 1 d D . . . .
C20 C 0.58317(17) 0.6573(8) 0.5540(5) 0.082(3) Uani 1 1 d . . . . .
H20 H 0.595132 0.660536 0.581019 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7310(2) 0.7541(8) 0.4437(5) 0.101(4) Uani 1 1 d . . . . .
H21 H 0.733919 0.819723 0.442755 0.121 Uiso 1 1 calc R U . . .
C22 C 0.43911(19) 0.6006(11) 0.7216(6) 0.118(5) Uani 1 1 d D . . . .
H22 H 0.434077 0.603350 0.758238 0.141 Uiso 1 1 calc R U . . .
C24 C 0.75687(18) 0.5504(8) 0.3723(5) 0.094(3) Uani 1 1 d D . . . .
H24 H 0.754758 0.485018 0.365726 0.112 Uiso 1 1 calc R U . . .
C25 C 0.49926(16) 0.6262(8) 0.5971(4) 0.082(3) Uani 1 1 d D . . . .
C27 C 0.78971(18) 0.5469(10) 0.3165(5) 0.102(4) Uani 1 1 d D . . . .
H27 H 0.787483 0.482109 0.308066 0.122 Uiso 1 1 calc R U . . .
C28 C 0.6898(3) 0.4097(11) 0.2728(7) 0.146(4) Uani 1 1 d D U . . .
H28A H 0.681869 0.388561 0.237949 0.175 Uiso 1 1 calc R U . . .
H28B H 0.678665 0.437112 0.296681 0.175 Uiso 1 1 calc R U . . .
C29 C 0.46922(16) 0.6118(8) 0.6602(4) 0.083(3) Uani 1 1 d D . . . .
C31 C 0.4610(2) 0.6139(12) 0.7136(5) 0.125(5) Uani 1 1 d D . . . .
H31 H 0.470919 0.624697 0.744955 0.150 Uiso 1 1 calc R U . . .
C32 C 0.7104(2) 0.0948(8) 0.4092(7) 0.111(4) Uani 1 1 d D . . . .
C33 C 0.6891(2) 0.1363(9) 0.4129(7) 0.126(5) Uani 1 1 d D . . . .
H33 H 0.681640 0.161879 0.380658 0.151 Uiso 1 1 calc R U . . .
C35 C 0.5682(2) 0.3777(9) 0.6148(6) 0.120(3) Uani 1 1 d D U . . .
C36 C 0.65852(18) 0.6422(8) 0.6004(5) 0.093(3) Uani 1 1 d D . . . .
H36 H 0.659860 0.708712 0.602434 0.112 Uiso 1 1 calc R U . . .
C38 C 0.7975(2) 0.7381(10) 0.3412(6) 0.121(5) Uani 1 1 d D . . . .
H38 H 0.800378 0.802520 0.349318 0.145 Uiso 1 1 calc R U . . .
C39 C 0.7418(2) 0.5996(8) 0.4045(5) 0.100(4) Uani 1 1 d D . . . .
C40 C 0.7204(3) 0.0919(9) 0.3580(7) 0.124(5) Uani 1 1 d D . . . .
H40 H 0.713145 0.119606 0.326097 0.149 Uiso 1 1 calc R U . . .
C41 C 0.74543(17) 0.6958(7) 0.4145(5) 0.086(3) Uani 1 1 d D . . . .
C42 C 0.60396(19) 0.6200(14) 0.3923(5) 0.142(6) Uani 1 1 d D . . . .
C43 C 0.6995(3) 0.3237(11) 0.3022(6) 0.137(3) Uani 1 1 d D U . . .
H43A H 0.710051 0.293232 0.277915 0.165 Uiso 1 1 calc R U . . .
H43B H 0.687658 0.278003 0.308467 0.165 Uiso 1 1 calc R U . . .
C44 C 0.5625(2) 0.6988(11) 0.6299(6) 0.128(4) Uani 1 1 d D U . . .
H44A H 0.577603 0.702596 0.647190 0.153 Uiso 1 1 calc R U . . .
H44B H 0.554660 0.648860 0.649613 0.153 Uiso 1 1 calc R U . . .
C45 C 0.58872(15) 0.6384(7) 0.4990(4) 0.078(3) Uani 1 1 d D . . . .
C46 C 0.64058(18) 0.4990(9) 0.6293(4) 0.096(4) Uani 1 1 d D . . . .
C47 C 0.61865(18) 0.6075(9) 0.4375(5) 0.096(3) Uani 1 1 d D . . . .
C48 C 0.7407(3) 0.0492(11) 0.3535(9) 0.151(6) Uani 1 1 d D . . . .
H48 H 0.746827 0.043389 0.318290 0.181 Uiso 1 1 calc R U . . .
C49 C 0.61041(17) 0.6200(9) 0.4901(5) 0.096(3) Uani 1 1 d D . . . .
H49 H 0.620431 0.615461 0.521724 0.115 Uiso 1 1 calc R U . . .
C50 C 0.7009(2) 0.8087(9) 0.4933(5) 0.112(3) Uani 1 1 d D U . . .
H50A H 0.709683 0.867366 0.492847 0.135 Uiso 1 1 calc R U . . .
H50B H 0.697564 0.795495 0.532280 0.135 Uiso 1 1 calc R U . . .
C51 C 0.5745(2) 0.3048(9) 0.6531(6) 0.130(3) Uani 1 1 d D U . . .
C52 C 0.6793(2) 0.1392(9) 0.4646(7) 0.118(5) Uani 1 1 d D . . . .
C53 C 0.5816(2) 0.6386(19) 0.3998(6) 0.206(12) Uani 1 1 d D . . . .
H53 H 0.571632 0.645003 0.368240 0.248 Uiso 1 1 calc R U . . .
C54 C 0.5798(2) 0.3858(9) 0.5669(6) 0.113(3) Uani 1 1 d D U . . .
H54 H 0.575579 0.433368 0.540618 0.136 Uiso 1 1 calc R U . . .
C55 C 0.45399(15) 0.5934(10) 0.6157(4) 0.102(4) Uani 1 1 d D . . . .
C56 C 0.5508(2) 0.4379(10) 0.6258(7) 0.128(3) Uani 1 1 d D U . . .
H56 H 0.546091 0.484913 0.599718 0.154 Uiso 1 1 calc R U . . .
C57 C 0.5103(4) 0.9322(16) 0.3360(10) 0.216(5) Uani 1 1 d D U . . .
H57A H 0.509765 0.933651 0.377000 0.259 Uiso 1 1 calc R U . . .
H57B H 0.495037 0.936272 0.319508 0.259 Uiso 1 1 calc R U . . .
C58 C 0.48437(15) 0.6131(9) 0.5505(5) 0.087(3) Uani 1 1 d D . . . .
C59 C 0.6126(2) 0.5013(12) 0.6945(5) 0.128(6) Uani 1 1 d D . . . .
H59 H 0.601770 0.470430 0.714799 0.154 Uiso 1 1 calc R U . . .
C60 C 0.6957(2) 0.3942(10) 0.3980(5) 0.120(3) Uani 1 1 d D U . . .
H60A H 0.693038 0.460701 0.387280 0.144 Uiso 1 1 calc R U . . .
H60B H 0.681377 0.360887 0.396285 0.144 Uiso 1 1 calc R U . . .
C61 C 0.5632(3) 0.2936(11) 0.7029(7) 0.142(3) Uani 1 1 d D U . . .
H61 H 0.566921 0.243691 0.727952 0.170 Uiso 1 1 calc R U . . .
C62 C 0.4244(2) 0.5835(17) 0.6779(6) 0.181(10) Uani 1 1 d D . . . .
H62 H 0.409171 0.577217 0.683560 0.218 Uiso 1 1 calc R U . . .
C63 C 0.6859(3) 0.8518(12) 0.3975(6) 0.150(4) Uani 1 1 d D U . . .
H63A H 0.697831 0.899066 0.400364 0.180 Uiso 1 1 calc R U . . .
H63B H 0.691347 0.795992 0.377860 0.180 Uiso 1 1 calc R U . . .
C64 C 0.6490(2) 0.5801(10) 0.3755(6) 0.122(5) Uani 1 1 d D . . . .
H64 H 0.663816 0.563337 0.370547 0.146 Uiso 1 1 calc R U . . .
C65 C 0.62545(19) 0.4482(10) 0.6609(5) 0.112(4) Uani 1 1 d D . . . .
H65 H 0.624248 0.381585 0.658925 0.134 Uiso 1 1 calc R U . . .
C66 C 0.66948(19) 0.4949(8) 0.5610(5) 0.095(3) Uani 1 1 d D . . . .
C67 C 0.6890(2) 0.0950(8) 0.5120(7) 0.110(5) Uani 1 1 d D . . . .
C68 C 0.46249(16) 0.5949(12) 0.5627(4) 0.123(5) Uani 1 1 d D . . . .
H68 H 0.452433 0.582403 0.531997 0.148 Uiso 1 1 calc R U . . .
C69 C 0.6779(3) 0.0746(10) 0.5602(7) 0.118(5) Uani 1 1 d . . . . .
H69 H 0.685555 0.034650 0.586415 0.142 Uiso 1 1 calc R U . . .
C70 C 0.6316(3) -0.0039(12) 0.6089(8) 0.179(5) Uani 1 1 d D U . . .
H70A H 0.624863 -0.027272 0.642765 0.215 Uiso 1 1 calc R U . . .
H70B H 0.620098 0.029324 0.585562 0.215 Uiso 1 1 calc R U . . .
C71 C 0.6535(2) 0.4493(9) 0.5927(5) 0.106(4) Uani 1 1 d D . . . .
H71 H 0.651474 0.383272 0.588910 0.127 Uiso 1 1 calc R U . . .
C72 C 0.6503(3) 0.0624(13) 0.6246(8) 0.174(5) Uani 1 1 d D U . . .
H72A H 0.645064 0.113813 0.648227 0.209 Uiso 1 1 calc R U . . .
H72B H 0.662117 0.027998 0.646006 0.209 Uiso 1 1 calc R U . . .
C73 C 0.5596(3) 0.8738(11) 0.6074(8) 0.158(4) Uani 1 1 d D U . . .
H73A H 0.557305 0.862231 0.566891 0.190 Uiso 1 1 calc R U . . .
H73B H 0.575623 0.880874 0.616184 0.190 Uiso 1 1 calc R U . . .
C74 C 0.5103(3) 0.7483(13) 0.3984(6) 0.161(4) Uani 1 1 d D U . . .
H74A H 0.522993 0.780416 0.417787 0.193 Uiso 1 1 calc R U . . .
H74B H 0.496627 0.780254 0.408281 0.193 Uiso 1 1 calc R U . . .
C75 C 0.7052(3) 0.4857(12) 0.2586(8) 0.166(4) Uani 1 1 d D U . . .
H75A H 0.718898 0.455984 0.247158 0.199 Uiso 1 1 calc R U . . .
H75B H 0.708912 0.522309 0.292874 0.199 Uiso 1 1 calc R U . . .
C76 C 0.60401(19) 0.2564(8) 0.5951(5) 0.124(3) Uani 1 1 d D U . . .
C77 C 0.49023(17) 0.6195(11) 0.4946(5) 0.110(4) Uani 1 1 d . . . . .
H77 H 0.478447 0.611055 0.467465 0.132 Uiso 1 1 calc R U . . .
C78 C 0.6794(2) 0.8223(11) 0.4580(6) 0.135(4) Uani 1 1 d D U . . .
H78A H 0.670404 0.872123 0.474353 0.162 Uiso 1 1 calc R U . . .
H78B H 0.670825 0.763120 0.456476 0.162 Uiso 1 1 calc R U . . .
C79 C 0.5920(2) 0.2433(9) 0.6435(5) 0.127(3) Uani 1 1 d D U . . .
H79 H 0.595712 0.193934 0.668873 0.152 Uiso 1 1 calc R U . . .
C80 C 0.64127(18) 0.5920(10) 0.4286(6) 0.114(4) Uani 1 1 d D . . . .
H80 H 0.651493 0.589648 0.459908 0.137 Uiso 1 1 calc R U . . .
C81 C 0.7520(3) 0.0146(12) 0.4018(10) 0.156(7) Uani 1 1 d D . . . .
H81 H 0.766377 -0.010125 0.399682 0.187 Uiso 1 1 calc R U . . .
C82 C 0.7062(2) 0.3890(9) 0.4560(5) 0.118(3) Uani 1 1 d D U . . .
H82A H 0.703995 0.325581 0.471812 0.142 Uiso 1 1 calc R U . . .
H82B H 0.722173 0.400810 0.455218 0.142 Uiso 1 1 calc R U . . .
C83 C 0.6821(4) 0.8423(15) 0.2721(9) 0.197(5) Uani 1 1 d D U . . .
H83A H 0.692908 0.804096 0.294497 0.236 Uiso 1 1 calc R U . . .
H83B H 0.689607 0.874826 0.242190 0.236 Uiso 1 1 calc R U . . .
C84 C 0.6077(3) 0.3409(12) 0.5044(7) 0.133(5) Uani 1 1 d . . . . .
H84 H 0.601863 0.391131 0.482074 0.159 Uiso 1 1 calc R U . . .
C85 C 0.5466(3) 0.3569(10) 0.7144(7) 0.147(3) Uani 1 1 d D U . . .
H85 H 0.539270 0.352415 0.748184 0.176 Uiso 1 1 calc R U . . .
C86 C 0.5974(2) 0.3270(8) 0.5558(5) 0.114(3) Uani 1 1 d D U . . .
C87 C 0.5406(3) 0.4279(11) 0.6751(7) 0.141(3) Uani 1 1 d D U . . .
H87 H 0.529206 0.470417 0.683145 0.169 Uiso 1 1 calc R U . . .
C88 C 0.5510(2) 0.7920(11) 0.6392(7) 0.144(4) Uani 1 1 d D U . . .
H88A H 0.535152 0.784448 0.628622 0.172 Uiso 1 1 calc R U . . .
H88B H 0.552361 0.807131 0.679388 0.172 Uiso 1 1 calc R U . . .
C89 C 0.7095(2) 0.0565(9) 0.5079(7) 0.114(4) Uani 1 1 d D . . . .
H89 H 0.716397 0.028191 0.540188 0.137 Uiso 1 1 calc R U . . .
C90 C 0.6406(3) -0.0848(11) 0.5770(9) 0.185(5) Uani 1 1 d D U . . .
H90A H 0.650903 -0.121232 0.602084 0.222 Uiso 1 1 calc R U . . .
H90B H 0.649072 -0.059763 0.546284 0.222 Uiso 1 1 calc R U . . .
C91 C 0.5098(3) 0.6452(13) 0.4144(6) 0.146(4) Uani 1 1 d D U . . .
H91A H 0.496883 0.614556 0.395308 0.175 Uiso 1 1 calc R U . . .
H91B H 0.523205 0.613583 0.402259 0.175 Uiso 1 1 calc R U . . .
C92 C 0.7422(3) 0.0161(11) 0.4529(9) 0.141(6) Uani 1 1 d D . . . .
H92 H 0.749844 -0.010546 0.484609 0.169 Uiso 1 1 calc R U . . .
C93 C 0.61500(18) 0.5996(11) 0.6999(5) 0.106(4) Uani 1 1 d D . . . .
H93 H 0.606265 0.633383 0.724662 0.127 Uiso 1 1 calc R U . . .
C94 C 0.6744(4) 0.7087(15) 0.2102(9) 0.210(5) Uani 1 1 d D U . . .
H94A H 0.686078 0.740556 0.190358 0.252 Uiso 1 1 calc R U . . .
H94B H 0.663391 0.683853 0.181941 0.252 Uiso 1 1 calc R U . . .
C95 C 0.43218(19) 0.5755(19) 0.6249(6) 0.202(11) Uani 1 1 d D . . . .
H95 H 0.422392 0.557557 0.594585 0.243 Uiso 1 1 calc R U . . .
C96 C 0.6296(3) 0.3224(14) 0.4288(8) 0.187(6) Uani 1 1 d D U . . .
H96A H 0.645717 0.330571 0.428618 0.225 Uiso 1 1 calc R U . . .
H96B H 0.622552 0.383165 0.418381 0.225 Uiso 1 1 calc R U . . .
C97 C 0.6288(4) 0.1791(15) 0.2949(9) 0.230(5) Uani 1 1 d D U . . .
H97A H 0.635080 0.125265 0.316609 0.276 Uiso 1 1 calc R U . . .
H97B H 0.637124 0.185473 0.260833 0.276 Uiso 1 1 calc R U . . .
C98 C 0.6709(4) 0.9094(14) 0.3070(7) 0.180(4) Uani 1 1 d D U . . .
H98A H 0.656217 0.921252 0.288430 0.216 Uiso 1 1 calc R U . . .
H98B H 0.679118 0.969388 0.305757 0.216 Uiso 1 1 calc R U . . .
C99 C 0.6054(4) -0.1080(15) 0.5106(8) 0.207(5) Uani 1 1 d D U . . .
H99A H 0.591376 -0.143470 0.510871 0.248 Uiso 1 1 calc R U . . .
H99B H 0.602441 -0.042381 0.521912 0.248 Uiso 1 1 calc R U . . .
C100 C 0.6044(4) 0.1596(16) 0.2784(10) 0.248(6) Uani 1 1 d D U . . .
H10A H 0.595649 0.151732 0.311508 0.297 Uiso 1 1 calc R U . . .
H10B H 0.597890 0.210033 0.254392 0.297 Uiso 1 1 calc R U . . .
C101 C 0.6972(3) 0.5546(14) 0.2130(8) 0.181(4) Uani 1 1 d D U . . .
H10C H 0.709682 0.585062 0.195306 0.218 Uiso 1 1 calc R U . . .
H10D H 0.687576 0.523373 0.184067 0.218 Uiso 1 1 calc R U . . .
C102 C 0.6630(4) 0.7817(16) 0.2484(10) 0.208(5) Uani 1 1 d D U . . .
H10E H 0.652091 0.820432 0.226448 0.250 Uiso 1 1 calc R U . . .
H10F H 0.655486 0.749439 0.278487 0.250 Uiso 1 1 calc R U . . .
C103 C 0.7210(3) 0.0567(9) 0.4585(8) 0.129(6) Uani 1 1 d D . . . .
C104 C 0.6673(3) 0.8903(14) 0.3664(7) 0.172(4) Uani 1 1 d D U . . .
H10G H 0.663056 0.949880 0.384228 0.206 Uiso 1 1 calc R U . . .
H10H H 0.654828 0.846036 0.368373 0.206 Uiso 1 1 calc R U . . .
C105 C 0.6343(2) 0.5936(17) 0.3303(7) 0.174(9) Uani 1 1 d D . . . .
H105 H 0.639145 0.590487 0.293581 0.209 Uiso 1 1 calc R U . . .
C106 C 0.6221(3) 0.2463(14) 0.3863(7) 0.194(5) Uani 1 1 d D U . . .
H10I H 0.605840 0.244296 0.382346 0.233 Uiso 1 1 calc R U . . .
H10J H 0.627441 0.183747 0.399252 0.233 Uiso 1 1 calc R U . . .
C107 C 0.5125(3) 0.7498(14) 0.3344(6) 0.174(4) Uani 1 1 d D U . . .
H10K H 0.522925 0.700311 0.323715 0.209 Uiso 1 1 calc R U . . .
H10L H 0.498054 0.737171 0.315034 0.209 Uiso 1 1 calc R U . . .
C108 C 0.6123(2) 0.612(2) 0.3389(6) 0.251(16) Uani 1 1 d D . . . .
H108 H 0.602352 0.618685 0.307326 0.302 Uiso 1 1 calc R U . . .
C109 C 0.6133(4) -0.1085(16) 0.4542(9) 0.220(5) Uani 1 1 d D U . . .
H10M H 0.619735 -0.170973 0.446533 0.264 Uiso 1 1 calc R U . . .
H10N H 0.625099 -0.060864 0.451696 0.264 Uiso 1 1 calc R U . . .
C110 C 0.6848(4) 0.6233(15) 0.2463(9) 0.201(5) Uani 1 1 d D U . . .
H11C H 0.694770 0.649201 0.276369 0.241 Uiso 1 1 calc R U . . .
H11D H 0.672784 0.589451 0.264096 0.241 Uiso 1 1 calc R U . . .
C111 C 0.5948(4) -0.0872(19) 0.4100(8) 0.244(5) Uani 1 1 d D U . . .
H11E H 0.583065 -0.134887 0.412650 0.292 Uiso 1 1 calc R U . . .
H11F H 0.588427 -0.024869 0.417805 0.292 Uiso 1 1 calc R U . . .
C112 C 0.5207(4) 0.8444(14) 0.3182(9) 0.197(4) Uani 1 1 d D U . . .
H11G H 0.536390 0.847737 0.331535 0.236 Uiso 1 1 calc R U . . .
H11H H 0.520415 0.845636 0.277058 0.236 Uiso 1 1 calc R U . . .
C113 C 0.6065(5) 0.0666(15) 0.2463(10) 0.266(6) Uani 1 1 d D U . . .
H11I H 0.598262 0.079767 0.210575 0.320 Uiso 1 1 calc R U . . .
H11J H 0.622185 0.066372 0.237300 0.320 Uiso 1 1 calc R U . . .
C114 C 0.5206(5) 1.1025(18) 0.3488(11) 0.243(5) Uani 1 1 d D U . . .
H11K H 0.504702 1.116819 0.346106 0.291 Uiso 1 1 calc R U . . .
H11L H 0.528103 1.154440 0.329973 0.291 Uiso 1 1 calc R U . . .
C115 C 0.6812(2) 0.4358(9) 0.5235(5) 0.107(4) Uani 1 1 d . . . . .
H115 H 0.677487 0.370759 0.523047 0.128 Uiso 1 1 calc R U . . .
C116 C 0.6222(3) -0.1523(14) 0.5523(9) 0.200(5) Uani 1 1 d D U . . .
H11M H 0.629286 -0.205501 0.533753 0.240 Uiso 1 1 calc R U . . .
H11N H 0.614194 -0.178559 0.583474 0.240 Uiso 1 1 calc R U . . .
C117 C 0.5478(3) 0.9632(13) 0.6230(10) 0.184(4) Uani 1 1 d D U . . .
H11O H 0.531724 0.953908 0.616479 0.221 Uiso 1 1 calc R U . . .
H11P H 0.550807 0.975935 0.663134 0.221 Uiso 1 1 calc R U . . .
C118 C 0.5547(4) 1.0453(16) 0.5905(10) 0.206(5) Uani 1 1 d D U . . .
H11Q H 0.548723 1.102640 0.607661 0.247 Uiso 1 1 calc R U . . .
H11R H 0.570892 1.049550 0.594541 0.247 Uiso 1 1 calc R U . . .
C119 C 0.5482(4) 1.0474(15) 0.5307(10) 0.221(5) Uani 1 1 d D U . . .
H11S H 0.533626 1.017031 0.523811 0.265 Uiso 1 1 calc R U . . .
H11T H 0.559049 1.012898 0.509441 0.265 Uiso 1 1 calc R U . . .
C120 C 0.6026(4) -0.087(2) 0.3518(9) 0.262(5) Uani 1 1 d D U . . .
H12A H 0.606477 -0.153071 0.342750 0.315 Uiso 1 1 calc R U . . .
H12B H 0.616357 -0.050310 0.352333 0.315 Uiso 1 1 calc R U . . .
C121 C 0.6018(5) -0.0381(14) 0.2557(10) 0.270(6) Uani 1 1 d D U . . .
H12C H 0.594562 -0.065365 0.221506 0.325 Uiso 1 1 calc R U . . .
H12D H 0.615797 -0.072143 0.263814 0.325 Uiso 1 1 calc R U . . .
C122 C 0.5873(4) -0.0498(18) 0.3029(10) 0.266(6) Uani 1 1 d D U . . .
H12E H 0.575397 -0.095296 0.293267 0.319 Uiso 1 1 calc R U . . .
H12F H 0.580692 0.011114 0.312781 0.319 Uiso 1 1 calc R U . . .
C124 C 0.5484(5) 1.1357(18) 0.4496(11) 0.241(5) Uani 1 1 d D U . . .
H12G H 0.559959 1.087842 0.444609 0.289 Uiso 1 1 calc R U . . .
H12H H 0.553928 1.195424 0.434440 0.289 Uiso 1 1 calc R U . . .
C125 C 0.5471(5) 1.1500(15) 0.5126(11) 0.238(5) Uani 1 1 d D U . . .
H12I H 0.559660 1.186912 0.528742 0.286 Uiso 1 1 calc R U . . .
H12J H 0.533115 1.180263 0.521925 0.286 Uiso 1 1 calc R U . . .
C126 C 0.5283(5) 1.1062(18) 0.4113(11) 0.237(5) Uani 1 1 d D U . . .
H12K H 0.516269 1.142246 0.427344 0.284 Uiso 1 1 calc R U . . .
H12L H 0.525953 1.040377 0.423127 0.284 Uiso 1 1 calc R U . . .
C127 C 0.5240(4) 1.0151(17) 0.3160(11) 0.233(5) Uani 1 1 d D U . . .
H12M H 0.539727 0.997835 0.319087 0.280 Uiso 1 1 calc R U . . .
H12N H 0.519876 1.027643 0.276300 0.280 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O5 1.945(9) . ?
PT1 O2 1.963(8) . ?
PT1 N30 2.008(9) . ?
PT1 N8 2.009(9) . ?
PT2 O3 1.983(7) . ?
PT2 N23 1.983(10) . ?
PT2 O1 1.990(7) . ?
PT2 N37 2.008(9) . ?
PT3 O34 1.913(11) . ?
PT3 O6 1.992(10) . ?
PT3 N26 2.013(11) . ?
PT3 N4 2.024(11) . ?
O1 C18 1.311(12) . ?
O2 C25 1.320(12) . ?
O3 C39 1.319(13) . ?
O5 C10 1.347(14) . ?
O6 C52 1.312(16) . ?
O34 C76 1.376(13) . ?
N4 C84 1.286(19) . ?
N4 C96 1.450(19) . ?
N8 C20 1.296(12) . ?
N8 C44 1.447(16) . ?
N23 C21 1.304(13) . ?
N23 C50 1.501(14) . ?
N26 C69 1.275(18) . ?
N26 C72 1.48(2) . ?
N30 C77 1.255(13) . ?
N30 C91 1.479(16) . ?
N37 C115 1.270(14) . ?
N37 C82 1.500(15) . ?
C7 C38 1.377(13) . ?
C7 C12 1.383(13) . ?
C7 H7 0.9500 . ?
C9 C41 1.405(12) . ?
C9 C19 1.416(12) . ?
C9 H9 0.9500 . ?
C10 C53 1.387(13) . ?
C10 C45 1.397(12) . ?
C11 C43 1.523(14) . ?
C11 C60 1.547(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C27 1.376(13) . ?
C12 H12 0.9500 . ?
C13 C106 1.541(5) . ?
C13 C97 1.541(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C46 1.391(12) . ?
C14 C16 1.409(12) . ?
C14 C36 1.424(12) . ?
C15 C29 1.389(12) . ?
C15 C25 1.406(12) . ?
C15 H15 0.9500 . ?
C16 C93 1.377(13) . ?
C16 H16 0.9500 . ?
C17 C24 1.400(12) . ?
C17 C27 1.426(12) . ?
C17 C19 1.427(13) . ?
C18 C66 1.396(12) . ?
C18 C36 1.397(12) . ?
C19 C38 1.423(13) . ?
C20 C45 1.411(14) . ?
C20 H20 0.9500 . ?
C21 C41 1.423(14) . ?
C21 H21 0.9500 . ?
C22 C62 1.364(14) . ?
C22 C31 1.374(13) . ?
C22 H22 0.9500 . ?
C24 C39 1.419(12) . ?
C24 H24 0.9500 . ?
C25 C58 1.413(12) . ?
C27 H27 0.9500 . ?
C28 C75 1.482(15) . ?
C28 C43 1.518(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C55 1.402(12) . ?
C29 C31 1.403(12) . ?
C31 H31 0.9500 . ?
C32 C40 1.402(14) . ?
C32 C103 1.426(14) . ?
C32 C33 1.433(14) . ?
C33 C52 1.412(14) . ?
C33 H33 0.9500 . ?
C35 C54 1.391(14) . ?
C35 C56 1.398(14) . ?
C35 C51 1.424(14) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C39 C41 1.404(13) . ?
C40 C48 1.385(15) . ?
C40 H40 0.9500 . ?
C42 C47 1.381(13) . ?
C42 C108 1.410(14) . ?
C42 C53 1.410(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C88 1.520(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C49 1.375(12) . ?
C46 C71 1.403(13) . ?
C46 C65 1.423(12) . ?
C47 C49 1.399(12) . ?
C47 C80 1.423(12) . ?
C48 C81 1.406(16) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C78 1.533(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C79 1.408(13) . ?
C51 C61 1.423(14) . ?
C52 C67 1.405(14) . ?
C53 H53 0.9500 . ?
C54 C86 1.397(13) . ?
C54 H54 0.9500 . ?
C55 C95 1.382(13) . ?
C55 C68 1.403(12) . ?
C56 C87 1.376(14) . ?
C56 H56 0.9500 . ?
C57 C112 1.475(17) . ?
C57 C127 1.535(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C68 1.405(12) . ?
C58 C77 1.415(15) . ?
C59 C65 1.381(14) . ?
C59 C93 1.409(14) . ?
C59 H59 0.9500 . ?
C60 C82 1.504(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C85 1.393(15) . ?
C61 H61 0.9500 . ?
C62 C95 1.390(14) . ?
C62 H62 0.9500 . ?
C63 C104 1.430(15) . ?
C63 C78 1.587(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C105 1.382(14) . ?
C64 C80 1.396(13) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C71 1.427(12) . ?
C66 C115 1.447(16) . ?
C67 C89 1.372(14) . ?
C67 C69 1.40(2) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C90 1.504(16) . ?
C70 C72 1.512(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C88 1.502(15) . ?
C73 C117 1.519(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C91 1.515(16) . ?
C74 C107 1.553(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C101 1.529(16) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C79 1.421(5) . ?
C76 C86 1.422(5) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C92 1.393(16) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C98 1.464(16) . ?
C83 C102 1.532(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C86 1.429(19) . ?
C84 H84 0.9500 . ?
C85 C87 1.414(15) . ?
C85 H85 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C103 1.415(14) . ?
C89 H89 0.9500 . ?
C90 C116 1.570(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C103 1.426(15) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C102 1.573(16) . ?
C94 C110 1.603(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95 0.9500 . ?
C96 C106 1.540(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C100 1.543(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C104 1.481(15) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C109 1.469(16) . ?
C99 C116 1.526(16) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C113 1.539(5) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C110 1.497(16) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C108 1.390(15) . ?
C105 H105 0.9500 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 C112 1.494(16) . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C108 H108 0.9500 . ?
C109 C111 1.536(17) . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C120 1.503(16) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C121 1.533(5) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C127 1.491(17) . ?
C114 C126 1.550(17) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 H115 0.9500 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.478(17) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 C119 1.471(17) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 C125 1.522(17) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 C122 1.552(17) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.486(17) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C124 C125 1.537(17) . ?
C124 C126 1.548(18) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?

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
O5 PT1 O2 177.8(4) . . ?
O5 PT1 N30 90.0(4) . . ?
O2 PT1 N30 92.1(3) . . ?
O5 PT1 N8 90.4(4) . . ?
O2 PT1 N8 87.5(3) . . ?
N30 PT1 N8 179.1(4) . . ?
O3 PT2 N23 92.4(3) . . ?
O3 PT2 O1 178.5(3) . . ?
N23 PT2 O1 86.2(3) . . ?
O3 PT2 N37 89.0(4) . . ?
N23 PT2 N37 178.5(4) . . ?
O1 PT2 N37 92.4(3) . . ?
O34 PT3 O6 177.4(5) . . ?
O34 PT3 N26 86.4(5) . . ?
O6 PT3 N26 92.2(5) . . ?
O34 PT3 N4 93.0(5) . . ?
O6 PT3 N4 88.4(5) . . ?
N26 PT3 N4 177.7(5) . . ?
C18 O1 PT2 126.2(7) . . ?
C25 O2 PT1 128.1(7) . . ?
C39 O3 PT2 126.1(7) . . ?
C10 O5 PT1 125.4(8) . . ?
C52 O6 PT3 126.2(9) . . ?
C76 O34 PT3 128.9(8) . . ?
C84 N4 C96 116.8(13) . . ?
C84 N4 PT3 122.5(12) . . ?
C96 N4 PT3 120.6(10) . . ?
C20 N8 C44 117.9(10) . . ?
C20 N8 PT1 122.0(8) . . ?
C44 N8 PT1 120.1(7) . . ?
C21 N23 C50 115.1(10) . . ?
C21 N23 PT2 123.0(8) . . ?
C50 N23 PT2 121.7(7) . . ?
C69 N26 C72 117.5(13) . . ?
C69 N26 PT3 122.6(11) . . ?
C72 N26 PT3 119.9(11) . . ?
C77 N30 C91 118.5(10) . . ?
C77 N30 PT1 123.1(8) . . ?
C91 N30 PT1 118.3(8) . . ?
C115 N37 C82 118.5(10) . . ?
C115 N37 PT2 124.9(8) . . ?
C82 N37 PT2 116.6(8) . . ?
C38 C7 C12 121.0(12) . . ?
C38 C7 H7 119.5 . . ?
C12 C7 H7 119.5 . . ?
C41 C9 C19 121.1(11) . . ?
C41 C9 H9 119.5 . . ?
C19 C9 H9 119.5 . . ?
O5 C10 C53 118.5(11) . . ?
O5 C10 C45 122.2(10) . . ?
C53 C10 C45 119.1(11) . . ?
C43 C11 C60 111.4(12) . . ?
C43 C11 H11A 109.3 . . ?
C60 C11 H11A 109.3 . . ?
C43 C11 H11B 109.3 . . ?
C60 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C27 C12 C7 121.7(11) . . ?
C27 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C106 C13 C97 105.5(16) . . ?
C106 C13 H13A 110.6 . . ?
C97 C13 H13A 110.6 . . ?
C106 C13 H13B 110.6 . . ?
C97 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
C46 C14 C16 119.1(10) . . ?
C46 C14 C36 119.3(9) . . ?
C16 C14 C36 121.6(11) . . ?
C29 C15 C25 122.6(10) . . ?
C29 C15 H15 118.7 . . ?
C25 C15 H15 118.7 . . ?
C93 C16 C14 119.6(12) . . ?
C93 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
C24 C17 C27 122.0(11) . . ?
C24 C17 C19 119.6(9) . . ?
C27 C17 C19 118.4(10) . . ?
O1 C18 C66 124.9(9) . . ?
O1 C18 C36 116.0(10) . . ?
C66 C18 C36 119.0(10) . . ?
C9 C19 C38 121.7(12) . . ?
C9 C19 C17 118.3(10) . . ?
C38 C19 C17 119.9(10) . . ?
N8 C20 C45 128.3(10) . . ?
N8 C20 H20 115.9 . . ?
C45 C20 H20 115.9 . . ?
N23 C21 C41 128.3(11) . . ?
N23 C21 H21 115.8 . . ?
C41 C21 H21 115.8 . . ?
C62 C22 C31 121.2(12) . . ?
C62 C22 H22 119.4 . . ?
C31 C22 H22 119.4 . . ?
C17 C24 C39 121.8(11) . . ?
C17 C24 H24 119.1 . . ?
C39 C24 H24 119.1 . . ?
O2 C25 C15 118.7(9) . . ?
O2 C25 C58 122.0(9) . . ?
C15 C25 C58 119.2(9) . . ?
C12 C27 C17 119.7(12) . . ?
C12 C27 H27 120.2 . . ?
C17 C27 H27 120.2 . . ?
C75 C28 C43 117.1(15) . . ?
C75 C28 H28A 108.0 . . ?
C43 C28 H28A 108.0 . . ?
C75 C28 H28B 108.0 . . ?
C43 C28 H28B 108.0 . . ?
H28A C28 H28B 107.3 . . ?
C15 C29 C55 120.3(9) . . ?
C15 C29 C31 122.9(10) . . ?
C55 C29 C31 116.7(9) . . ?
C22 C31 C29 121.5(11) . . ?
C22 C31 H31 119.2 . . ?
C29 C31 H31 119.2 . . ?
C40 C32 C103 121.3(14) . . ?
C40 C32 C33 120.4(15) . . ?
C103 C32 C33 118.3(14) . . ?
C52 C33 C32 120.0(15) . . ?
C52 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C54 C35 C56 122.1(14) . . ?
C54 C35 C51 117.8(13) . . ?
C56 C35 C51 120.0(14) . . ?
C18 C36 C14 122.0(10) . . ?
C18 C36 H36 119.0 . . ?
C14 C36 H36 119.0 . . ?
C7 C38 C19 119.3(13) . . ?
C7 C38 H38 120.3 . . ?
C19 C38 H38 120.3 . . ?
O3 C39 C41 123.9(9) . . ?
O3 C39 C24 117.9(10) . . ?
C41 C39 C24 118.2(10) . . ?
C48 C40 C32 120.9(16) . . ?
C48 C40 H40 119.6 . . ?
C32 C40 H40 119.6 . . ?
C39 C41 C9 120.8(10) . . ?
C39 C41 C21 123.7(9) . . ?
C9 C41 C21 115.4(10) . . ?
C47 C42 C108 117.2(12) . . ?
C47 C42 C53 120.7(11) . . ?
C108 C42 C53 122.2(13) . . ?
C28 C43 C11 112.6(13) . . ?
C28 C43 H43A 109.1 . . ?
C11 C43 H43A 109.1 . . ?
C28 C43 H43B 109.1 . . ?
C11 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N8 C44 C88 115.5(13) . . ?
N8 C44 H44A 108.4 . . ?
C88 C44 H44A 108.4 . . ?
N8 C44 H44B 108.4 . . ?
C88 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C49 C45 C10 118.5(10) . . ?
C49 C45 C20 117.7(10) . . ?
C10 C45 C20 123.4(9) . . ?
C14 C46 C71 118.6(9) . . ?
C14 C46 C65 122.5(10) . . ?
C71 C46 C65 118.9(11) . . ?
C42 C47 C49 116.6(10) . . ?
C42 C47 C80 119.4(11) . . ?
C49 C47 C80 123.7(11) . . ?
C40 C48 C81 119.0(18) . . ?
C40 C48 H48 120.5 . . ?
C81 C48 H48 120.5 . . ?
C45 C49 C47 124.1(11) . . ?
C45 C49 H49 117.9 . . ?
C47 C49 H49 117.9 . . ?
N23 C50 C78 111.3(11) . . ?
N23 C50 H50A 109.4 . . ?
C78 C50 H50A 109.4 . . ?
N23 C50 H50B 109.4 . . ?
C78 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C79 C51 C61 118.5(13) . . ?
C79 C51 C35 121.4(12) . . ?
C61 C51 C35 120.1(13) . . ?
O6 C52 C67 123.4(15) . . ?
O6 C52 C33 115.3(12) . . ?
C67 C52 C33 121.3(15) . . ?
C10 C53 C42 120.9(12) . . ?
C10 C53 H53 119.5 . . ?
C42 C53 H53 119.5 . . ?
C35 C54 C86 122.7(13) . . ?
C35 C54 H54 118.7 . . ?
C86 C54 H54 118.7 . . ?
C95 C55 C29 120.9(10) . . ?
C95 C55 C68 123.7(11) . . ?
C29 C55 C68 115.4(9) . . ?
C87 C56 C35 118.8(15) . . ?
C87 C56 H56 120.6 . . ?
C35 C56 H56 120.6 . . ?
C112 C57 C127 108(2) . . ?
C112 C57 H57A 110.1 . . ?
C127 C57 H57A 110.1 . . ?
C112 C57 H57B 110.1 . . ?
C127 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C68 C58 C25 115.6(10) . . ?
C68 C58 C77 120.2(9) . . ?
C25 C58 C77 124.1(9) . . ?
C65 C59 C93 122.4(12) . . ?
C65 C59 H59 118.8 . . ?
C93 C59 H59 118.8 . . ?
C82 C60 C11 108.3(11) . . ?
C82 C60 H60A 110.0 . . ?
C11 C60 H60A 110.0 . . ?
C82 C60 H60B 110.0 . . ?
C11 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
C85 C61 C51 119.1(15) . . ?
C85 C61 H61 120.5 . . ?
C51 C61 H61 120.5 . . ?
C22 C62 C95 118.7(12) . . ?
C22 C62 H62 120.7 . . ?
C95 C62 H62 120.7 . . ?
C104 C63 C78 110.6(14) . . ?
C104 C63 H63A 109.5 . . ?
C78 C63 H63A 109.5 . . ?
C104 C63 H63B 109.5 . . ?
C78 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C105 C64 C80 117.9(12) . . ?
C105 C64 H64 121.1 . . ?
C80 C64 H64 121.1 . . ?
C59 C65 C46 116.2(12) . . ?
C59 C65 H65 121.9 . . ?
C46 C65 H65 121.9 . . ?
C18 C66 C71 118.8(10) . . ?
C18 C66 C115 124.7(9) . . ?
C71 C66 C115 116.4(11) . . ?
C89 C67 C69 117.3(14) . . ?
C89 C67 C52 117.8(15) . . ?
C69 C67 C52 124.1(14) . . ?
C55 C68 C58 126.6(10) . . ?
C55 C68 H68 116.7 . . ?
C58 C68 H68 116.7 . . ?
N26 C69 C67 128.8(14) . . ?
N26 C69 H69 115.6 . . ?
C67 C69 H69 115.6 . . ?
C90 C70 C72 108.0(16) . . ?
C90 C70 H70A 110.1 . . ?
C72 C70 H70A 110.1 . . ?
C90 C70 H70B 110.1 . . ?
C72 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
C46 C71 C66 122.1(11) . . ?
C46 C71 H71 118.9 . . ?
C66 C71 H71 118.9 . . ?
N26 C72 C70 109.4(17) . . ?
N26 C72 H72A 109.8 . . ?
C70 C72 H72A 109.8 . . ?
N26 C72 H72B 109.8 . . ?
C70 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C88 C73 C117 109.6(15) . . ?
C88 C73 H73A 109.8 . . ?
C117 C73 H73A 109.8 . . ?
C88 C73 H73B 109.8 . . ?
C117 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
C91 C74 C107 105.6(14) . . ?
C91 C74 H74A 110.6 . . ?
C107 C74 H74A 110.6 . . ?
C91 C74 H74B 110.6 . . ?
C107 C74 H74B 110.6 . . ?
H74A C74 H74B 108.8 . . ?
C28 C75 C101 116.9(17) . . ?
C28 C75 H75A 108.1 . . ?
C101 C75 H75A 108.1 . . ?
C28 C75 H75B 108.1 . . ?
C101 C75 H75B 108.1 . . ?
H75A C75 H75B 107.3 . . ?
O34 C76 C79 118.1(10) . . ?
O34 C76 C86 122.1(10) . . ?
C79 C76 C86 119.8(6) . . ?
N30 C77 C58 129.8(10) . . ?
N30 C77 H77 115.1 . . ?
C58 C77 H77 115.1 . . ?
C50 C78 C63 107.0(12) . . ?
C50 C78 H78A 110.3 . . ?
C63 C78 H78A 110.3 . . ?
C50 C78 H78B 110.3 . . ?
C63 C78 H78B 110.3 . . ?
H78A C78 H78B 108.6 . . ?
C51 C79 C76 119.0(9) . . ?
C51 C79 H79 120.5 . . ?
C76 C79 H79 120.5 . . ?
C64 C80 C47 122.2(13) . . ?
C64 C80 H80 118.9 . . ?
C47 C80 H80 118.9 . . ?
C92 C81 C48 120.7(19) . . ?
C92 C81 H81 119.7 . . ?
C48 C81 H81 119.7 . . ?
N37 C82 C60 108.7(11) . . ?
N37 C82 H82A 109.9 . . ?
C60 C82 H82A 109.9 . . ?
N37 C82 H82B 109.9 . . ?
C60 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C98 C83 C102 102.2(19) . . ?
C98 C83 H83A 111.3 . . ?
C102 C83 H83A 111.3 . . ?
C98 C83 H83B 111.3 . . ?
C102 C83 H83B 111.3 . . ?
H83A C83 H83B 109.2 . . ?
N4 C84 C86 129.5(15) . . ?
N4 C84 H84 115.2 . . ?
C86 C84 H84 115.2 . . ?
C61 C85 C87 119.2(16) . . ?
C61 C85 H85 120.4 . . ?
C87 C85 H85 120.4 . . ?
C54 C86 C76 119.2(10) . . ?
C54 C86 C84 117.4(12) . . ?
C76 C86 C84 123.4(12) . . ?
C56 C87 C85 122.7(15) . . ?
C56 C87 H87 118.7 . . ?
C85 C87 H87 118.7 . . ?
C73 C88 C44 114.9(13) . . ?
C73 C88 H88A 108.5 . . ?
C44 C88 H88A 108.5 . . ?
C73 C88 H88B 108.5 . . ?
C44 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C67 C89 C103 123.8(15) . . ?
C67 C89 H89 118.1 . . ?
C103 C89 H89 118.1 . . ?
C70 C90 C116 112.6(17) . . ?
C70 C90 H90A 109.1 . . ?
C116 C90 H90A 109.1 . . ?
C70 C90 H90B 109.1 . . ?
C116 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
N30 C91 C74 110.6(13) . . ?
N30 C91 H91A 109.5 . . ?
C74 C91 H91A 109.5 . . ?
N30 C91 H91B 109.5 . . ?
C74 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C81 C92 C103 121.5(18) . . ?
C81 C92 H92 119.3 . . ?
C103 C92 H92 119.3 . . ?
C16 C93 C59 120.1(12) . . ?
C16 C93 H93 120.0 . . ?
C59 C93 H93 120.0 . . ?
C102 C94 C110 110.8(18) . . ?
C102 C94 H94A 109.5 . . ?
C110 C94 H94A 109.5 . . ?
C102 C94 H94B 109.5 . . ?
C110 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C55 C95 C62 120.7(13) . . ?
C55 C95 H95 119.6 . . ?
C62 C95 H95 119.6 . . ?
N4 C96 C106 110.1(14) . . ?
N4 C96 H96A 109.6 . . ?
C106 C96 H96A 109.6 . . ?
N4 C96 H96B 109.6 . . ?
C106 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C13 C97 C100 111.1(15) . . ?
C13 C97 H97A 109.4 . . ?
C100 C97 H97A 109.4 . . ?
C13 C97 H97B 109.4 . . ?
C100 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C83 C98 C104 122.1(19) . . ?
C83 C98 H98A 106.8 . . ?
C104 C98 H98A 106.8 . . ?
C83 C98 H98B 106.8 . . ?
C104 C98 H98B 106.8 . . ?
H98A C98 H98B 106.7 . . ?
C109 C99 C116 111.2(17) . . ?
C109 C99 H99A 109.4 . . ?
C116 C99 H99A 109.4 . . ?
C109 C99 H99B 109.4 . . ?
C116 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C113 C100 C97 100.2(15) . . ?
C113 C100 H10A 111.7 . . ?
C97 C100 H10A 111.7 . . ?
C113 C100 H10B 111.7 . . ?
C97 C100 H10B 111.7 . . ?
H10A C100 H10B 109.5 . . ?
C110 C101 C75 100.4(15) . . ?
C110 C101 H10C 111.7 . . ?
C75 C101 H10C 111.7 . . ?
C110 C101 H10D 111.7 . . ?
C75 C101 H10D 111.7 . . ?
H10C C101 H10D 109.5 . . ?
C83 C102 C94 103.8(19) . . ?
C83 C102 H10E 111.0 . . ?
C94 C102 H10E 111.0 . . ?
C83 C102 H10F 111.0 . . ?
C94 C102 H10F 111.0 . . ?
H10E C102 H10F 109.0 . . ?
C89 C103 C32 118.5(14) . . ?
C89 C103 C92 124.9(16) . . ?
C32 C103 C92 116.4(16) . . ?
C63 C104 C98 114.9(17) . . ?
C63 C104 H10G 108.5 . . ?
C98 C104 H10G 108.6 . . ?
C63 C104 H10H 108.6 . . ?
C98 C104 H10H 108.6 . . ?
H10G C104 H10H 107.5 . . ?
C64 C105 C108 119.7(14) . . ?
C64 C105 H105 120.2 . . ?
C108 C105 H105 120.2 . . ?
C96 C106 C13 108.9(16) . . ?
C96 C106 H10I 109.9 . . ?
C13 C106 H10I 109.9 . . ?
C96 C106 H10J 109.9 . . ?
C13 C106 H10J 109.9 . . ?
H10I C106 H10J 108.3 . . ?
C112 C107 C74 108.6(17) . . ?
C112 C107 H10K 110.0 . . ?
C74 C107 H10K 110.0 . . ?
C112 C107 H10L 110.0 . . ?
C74 C107 H10L 110.0 . . ?
H10K C107 H10L 108.3 . . ?
C105 C108 C42 123.3(15) . . ?
C105 C108 H108 118.4 . . ?
C42 C108 H108 118.4 . . ?
C99 C109 C111 111.8(16) . . ?
C99 C109 H10M 109.3 . . ?
C111 C109 H10M 109.3 . . ?
C99 C109 H10N 109.3 . . ?
C111 C109 H10N 109.3 . . ?
H10M C109 H10N 107.9 . . ?
C101 C110 C94 113.5(17) . . ?
C101 C110 H11C 108.9 . . ?
C94 C110 H11C 108.9 . . ?
C101 C110 H11D 108.9 . . ?
C94 C110 H11D 108.9 . . ?
H11C C110 H11D 107.7 . . ?
C120 C111 C109 113(2) . . ?
C120 C111 H11E 109.0 . . ?
C109 C111 H11E 109.0 . . ?
C120 C111 H11F 109.0 . . ?
C109 C111 H11F 109.0 . . ?
H11E C111 H11F 107.8 . . ?
C57 C112 C107 122.0(19) . . ?
C57 C112 H11G 106.8 . . ?
C107 C112 H11G 106.8 . . ?
C57 C112 H11H 106.8 . . ?
C107 C112 H11H 106.8 . . ?
H11G C112 H11H 106.7 . . ?
C121 C113 C100 137(2) . . ?
C121 C113 H11I 102.8 . . ?
C100 C113 H11I 102.8 . . ?
C121 C113 H11J 102.8 . . ?
C100 C113 H11J 102.8 . . ?
H11I C113 H11J 105.0 . . ?
C127 C114 C126 120(2) . . ?
C127 C114 H11K 107.3 . . ?
C126 C114 H11K 107.3 . . ?
C127 C114 H11L 107.3 . . ?
C126 C114 H11L 107.3 . . ?
H11K C114 H11L 106.9 . . ?
N37 C115 C66 126.7(11) . . ?
N37 C115 H115 116.6 . . ?
C66 C115 H115 116.6 . . ?
C99 C116 C90 115.9(18) . . ?
C99 C116 H11M 108.3 . . ?
C90 C116 H11M 108.3 . . ?
C99 C116 H11N 108.3 . . ?
C90 C116 H11N 108.3 . . ?
H11M C116 H11N 107.4 . . ?
C118 C117 C73 112.1(18) . . ?
C118 C117 H11O 109.2 . . ?
C73 C117 H11O 109.2 . . ?
C118 C117 H11P 109.2 . . ?
C73 C117 H11P 109.2 . . ?
H11O C117 H11P 107.9 . . ?
C119 C118 C117 118(2) . . ?
C119 C118 H11Q 107.9 . . ?
C117 C118 H11Q 107.9 . . ?
C119 C118 H11R 107.9 . . ?
C117 C118 H11R 107.9 . . ?
H11Q C118 H11R 107.2 . . ?
C118 C119 C125 108(2) . . ?
C118 C119 H11S 110.2 . . ?
C125 C119 H11S 110.2 . . ?
C118 C119 H11T 110.2 . . ?
C125 C119 H11T 110.2 . . ?
H11S C119 H11T 108.5 . . ?
C111 C120 C122 120.0(19) . . ?
C111 C120 H12A 107.3 . . ?
C122 C120 H12A 107.3 . . ?
C111 C120 H12B 107.3 . . ?
C122 C120 H12B 107.3 . . ?
H12A C120 H12B 106.9 . . ?
C122 C121 C113 110.2(16) . . ?
C122 C121 H12C 109.6 . . ?
C113 C121 H12C 109.6 . . ?
C122 C121 H12D 109.6 . . ?
C113 C121 H12D 109.6 . . ?
H12C C121 H12D 108.1 . . ?
C121 C122 C120 105.2(18) . . ?
C121 C122 H12E 110.7 . . ?
C120 C122 H12E 110.7 . . ?
C121 C122 H12F 110.7 . . ?
C120 C122 H12F 110.7 . . ?
H12E C122 H12F 108.8 . . ?
C125 C124 C126 123(3) . . ?
C125 C124 H12G 106.7 . . ?
C126 C124 H12G 106.7 . . ?
C125 C124 H12H 106.7 . . ?
C126 C124 H12H 106.7 . . ?
H12G C124 H12H 106.6 . . ?
C119 C125 C124 99(2) . . ?
C119 C125 H12I 112.0 . . ?
C124 C125 H12I 112.0 . . ?
C119 C125 H12J 112.0 . . ?
C124 C125 H12J 112.0 . . ?
H12I C125 H12J 109.7 . . ?
C124 C126 C114 140(3) . . ?
C124 C126 H12K 101.9 . . ?
C114 C126 H12K 101.9 . . ?
C124 C126 H12L 101.9 . . ?
C114 C126 H12L 101.9 . . ?
H12K C126 H12L 104.7 . . ?
C114 C127 C57 112(2) . . ?
C114 C127 H12M 109.1 . . ?
C57 C127 H12M 109.1 . . ?
C114 C127 H12N 109.1 . . ?
C57 C127 H12N 109.1 . . ?
H12M C127 H12N 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
PT1 O5 C10 C53 161.0(15) . . . . ?
PT1 O5 C10 C45 -24(2) . . . . ?
C38 C7 C12 C27 -1(2) . . . . ?
C46 C14 C16 C93 -1.1(18) . . . . ?
C36 C14 C16 C93 179.6(11) . . . . ?
PT2 O1 C18 C66 3.8(19) . . . . ?
PT2 O1 C18 C36 -174.7(8) . . . . ?
C41 C9 C19 C38 -178.7(12) . . . . ?
C41 C9 C19 C17 4.3(19) . . . . ?
C24 C17 C19 C9 -5.3(18) . . . . ?
C27 C17 C19 C9 177.2(11) . . . . ?
C24 C17 C19 C38 177.6(12) . . . . ?
C27 C17 C19 C38 0.2(18) . . . . ?
C44 N8 C20 C45 -173.7(12) . . . . ?
PT1 N8 C20 C45 6.3(16) . . . . ?
C50 N23 C21 C41 -174.6(13) . . . . ?
PT2 N23 C21 C41 1(2) . . . . ?
C27 C17 C24 C39 -178.8(11) . . . . ?
C19 C17 C24 C39 3.9(18) . . . . ?
PT1 O2 C25 C15 -172.9(10) . . . . ?
PT1 O2 C25 C58 12.0(18) . . . . ?
C29 C15 C25 O2 -178.0(13) . . . . ?
C29 C15 C25 C58 -3(2) . . . . ?
C7 C12 C27 C17 1.6(18) . . . . ?
C24 C17 C27 C12 -178.4(11) . . . . ?
C19 C17 C27 C12 -1.0(17) . . . . ?
C25 C15 C29 C55 6(2) . . . . ?
C25 C15 C29 C31 -176.5(14) . . . . ?
C62 C22 C31 C29 1(3) . . . . ?
C15 C29 C31 C22 -178.8(15) . . . . ?
C55 C29 C31 C22 -1(2) . . . . ?
C40 C32 C33 C52 -179.7(13) . . . . ?
C103 C32 C33 C52 0.4(19) . . . . ?
O1 C18 C36 C14 -179.4(11) . . . . ?
C66 C18 C36 C14 2.0(19) . . . . ?
C46 C14 C36 C18 -1.2(19) . . . . ?
C16 C14 C36 C18 178.0(12) . . . . ?
C12 C7 C38 C19 1(2) . . . . ?
C9 C19 C38 C7 -176.9(13) . . . . ?
C17 C19 C38 C7 0.1(19) . . . . ?
PT2 O3 C39 C41 -12.0(19) . . . . ?
PT2 O3 C39 C24 167.6(9) . . . . ?
C17 C24 C39 O3 179.2(11) . . . . ?
C17 C24 C39 C41 -1.1(19) . . . . ?
C103 C32 C40 C48 2(2) . . . . ?
C33 C32 C40 C48 -177.9(13) . . . . ?
O3 C39 C41 C9 179.6(13) . . . . ?
C24 C39 C41 C9 0.0(19) . . . . ?
O3 C39 C41 C21 -4(2) . . . . ?
C24 C39 C41 C21 176.7(12) . . . . ?
C19 C9 C41 C39 -2(2) . . . . ?
C19 C9 C41 C21 -178.6(12) . . . . ?
N23 C21 C41 C39 10(2) . . . . ?
N23 C21 C41 C9 -173.6(13) . . . . ?
C75 C28 C43 C11 60(2) . . . . ?
C60 C11 C43 C28 59.6(17) . . . . ?
C20 N8 C44 C88 121.1(13) . . . . ?
PT1 N8 C44 C88 -58.9(14) . . . . ?
O5 C10 C45 C49 -175.5(13) . . . . ?
C53 C10 C45 C49 0(2) . . . . ?
O5 C10 C45 C20 -3(2) . . . . ?
C53 C10 C45 C20 172.3(17) . . . . ?
N8 C20 C45 C49 -175.5(11) . . . . ?
N8 C20 C45 C10 12.0(19) . . . . ?
C16 C14 C46 C71 179.6(11) . . . . ?
C36 C14 C46 C71 -1.1(18) . . . . ?
C16 C14 C46 C65 0.3(19) . . . . ?
C36 C14 C46 C65 179.6(12) . . . . ?
C108 C42 C47 C49 177.3(18) . . . . ?
C53 C42 C47 C49 -4(3) . . . . ?
C108 C42 C47 C80 3(3) . . . . ?
C53 C42 C47 C80 -177.8(18) . . . . ?
C32 C40 C48 C81 -5(2) . . . . ?
C10 C45 C49 C47 -1.8(19) . . . . ?
C20 C45 C49 C47 -174.6(11) . . . . ?
C42 C47 C49 C45 4(2) . . . . ?
C80 C47 C49 C45 177.6(12) . . . . ?
C21 N23 C50 C78 103.6(13) . . . . ?
PT2 N23 C50 C78 -72.4(12) . . . . ?
C54 C35 C51 C79 1(2) . . . . ?
C56 C35 C51 C79 -179.6(13) . . . . ?
C54 C35 C51 C61 179.8(13) . . . . ?
C56 C35 C51 C61 -1(2) . . . . ?
PT3 O6 C52 C67 -9(2) . . . . ?
PT3 O6 C52 C33 173.3(10) . . . . ?
C32 C33 C52 O6 172.5(12) . . . . ?
C32 C33 C52 C67 -6(2) . . . . ?
O5 C10 C53 C42 175.5(19) . . . . ?
C45 C10 C53 C42 0(3) . . . . ?
C47 C42 C53 C10 2(3) . . . . ?
C108 C42 C53 C10 -179(2) . . . . ?
C56 C35 C54 C86 179.1(12) . . . . ?
C51 C35 C54 C86 -1(2) . . . . ?
C15 C29 C55 C95 175.6(17) . . . . ?
C31 C29 C55 C95 -2(2) . . . . ?
C15 C29 C55 C68 -5(2) . . . . ?
C31 C29 C55 C68 177.9(14) . . . . ?
C54 C35 C56 C87 -177.5(13) . . . . ?
C51 C35 C56 C87 3(2) . . . . ?
O2 C25 C58 C68 173.2(13) . . . . ?
C15 C25 C58 C68 -1.9(18) . . . . ?
O2 C25 C58 C77 -8(2) . . . . ?
C15 C25 C58 C77 176.5(13) . . . . ?
C43 C11 C60 C82 163.2(12) . . . . ?
C79 C51 C61 C85 176.7(14) . . . . ?
C35 C51 C61 C85 -2(2) . . . . ?
C31 C22 C62 C95 3(3) . . . . ?
C93 C59 C65 C46 -3(2) . . . . ?
C14 C46 C65 C59 1.8(19) . . . . ?
C71 C46 C65 C59 -177.5(12) . . . . ?
O1 C18 C66 C71 -178.9(12) . . . . ?
C36 C18 C66 C71 -0.5(19) . . . . ?
O1 C18 C66 C115 -3(2) . . . . ?
C36 C18 C66 C115 175.5(13) . . . . ?
O6 C52 C67 C89 -171.7(13) . . . . ?
C33 C52 C67 C89 6(2) . . . . ?
O6 C52 C67 C69 19(2) . . . . ?
C33 C52 C67 C69 -163.4(14) . . . . ?
C95 C55 C68 C58 179.6(18) . . . . ?
C29 C55 C68 C58 0(2) . . . . ?
C25 C58 C68 C55 3(2) . . . . ?
C77 C58 C68 C55 -175.0(14) . . . . ?
C72 N26 C69 C67 174.1(15) . . . . ?
PT3 N26 C69 C67 -6(2) . . . . ?
C89 C67 C69 N26 179.4(15) . . . . ?
C52 C67 C69 N26 -11(3) . . . . ?
C14 C46 C71 C66 3(2) . . . . ?
C65 C46 C71 C66 -178.0(12) . . . . ?
C18 C66 C71 C46 -2(2) . . . . ?
C115 C66 C71 C46 -178.2(12) . . . . ?
C69 N26 C72 C70 -109.0(17) . . . . ?
PT3 N26 C72 C70 71.0(16) . . . . ?
C90 C70 C72 N26 64.0(19) . . . . ?
C43 C28 C75 C101 159.6(15) . . . . ?
PT3 O34 C76 C79 179.4(9) . . . . ?
PT3 O34 C76 C86 0(2) . . . . ?
C91 N30 C77 C58 -175.4(14) . . . . ?
PT1 N30 C77 C58 1(2) . . . . ?
C68 C58 C77 N30 -179.7(15) . . . . ?
C25 C58 C77 N30 2(2) . . . . ?
N23 C50 C78 C63 -63.9(14) . . . . ?
C104 C63 C78 C50 -164.3(15) . . . . ?
C61 C51 C79 C76 -177.3(13) . . . . ?
C35 C51 C79 C76 2(2) . . . . ?
O34 C76 C79 C51 176.7(12) . . . . ?
C86 C76 C79 C51 -4(2) . . . . ?
C105 C64 C80 C47 7(2) . . . . ?
C42 C47 C80 C64 -6(2) . . . . ?
C49 C47 C80 C64 -179.8(13) . . . . ?
C40 C48 C81 C92 5(3) . . . . ?
C115 N37 C82 C60 100.5(15) . . . . ?
PT2 N37 C82 C60 -76.5(13) . . . . ?
C11 C60 C82 N37 159.7(11) . . . . ?
C96 N4 C84 C86 176.1(16) . . . . ?
PT3 N4 C84 C86 -8(2) . . . . ?
C51 C61 C85 C87 3(2) . . . . ?
C35 C54 C86 C76 -1(2) . . . . ?
C35 C54 C86 C84 178.6(13) . . . . ?
O34 C76 C86 C54 -177.2(12) . . . . ?
C79 C76 C86 C54 3(2) . . . . ?
O34 C76 C86 C84 4(2) . . . . ?
C79 C76 C86 C84 -175.9(14) . . . . ?
N4 C84 C86 C54 -178.3(15) . . . . ?
N4 C84 C86 C76 1(3) . . . . ?
C35 C56 C87 C85 -2(2) . . . . ?
C61 C85 C87 C56 -1(2) . . . . ?
C117 C73 C88 C44 -176.5(15) . . . . ?
N8 C44 C88 C73 -52.6(18) . . . . ?
C69 C67 C89 C103 168.4(13) . . . . ?
C52 C67 C89 C103 -2(2) . . . . ?
C72 C70 C90 C116 -173.1(16) . . . . ?
C77 N30 C91 C74 98.7(17) . . . . ?
PT1 N30 C91 C74 -77.4(14) . . . . ?
C107 C74 C91 N30 177.7(12) . . . . ?
C48 C81 C92 C103 -3(3) . . . . ?
C14 C16 C93 C59 -0.3(18) . . . . ?
C65 C59 C93 C16 3(2) . . . . ?
C29 C55 C95 C62 6(3) . . . . ?
C68 C55 C95 C62 -174.1(19) . . . . ?
C22 C62 C95 C55 -6(4) . . . . ?
C84 N4 C96 C106 -107.3(18) . . . . ?
PT3 N4 C96 C106 76.5(17) . . . . ?
C106 C13 C97 C100 70(2) . . . . ?
C102 C83 C98 C104 90(3) . . . . ?
C13 C97 C100 C113 -178.5(17) . . . . ?
C28 C75 C101 C110 85(2) . . . . ?
C98 C83 C102 C94 179.7(17) . . . . ?
C110 C94 C102 C83 82(3) . . . . ?
C67 C89 C103 C32 -3(2) . . . . ?
C67 C89 C103 C92 -179.0(13) . . . . ?
C40 C32 C103 C89 -176.1(13) . . . . ?
C33 C32 C103 C89 3.8(19) . . . . ?
C40 C32 C103 C92 0.1(19) . . . . ?
C33 C32 C103 C92 -180.0(13) . . . . ?
C81 C92 C103 C89 176.4(16) . . . . ?
C81 C92 C103 C32 0(2) . . . . ?
C78 C63 C104 C98 -172.9(16) . . . . ?
C83 C98 C104 C63 44(3) . . . . ?
C80 C64 C105 C108 -4(3) . . . . ?
N4 C96 C106 C13 -172.1(14) . . . . ?
C97 C13 C106 C96 164.9(16) . . . . ?
C91 C74 C107 C112 -160.9(16) . . . . ?
C64 C105 C108 C42 2(4) . . . . ?
C47 C42 C108 C105 -1(4) . . . . ?
C53 C42 C108 C105 180(2) . . . . ?
C116 C99 C109 C111 166(2) . . . . ?
C75 C101 C110 C94 178.8(19) . . . . ?
C102 C94 C110 C101 -176(2) . . . . ?
C99 C109 C111 C120 -180(2) . . . . ?
C127 C57 C112 C107 175(2) . . . . ?
C74 C107 C112 C57 -51(3) . . . . ?
C97 C100 C113 C121 107(4) . . . . ?
C82 N37 C115 C66 179.3(13) . . . . ?
PT2 N37 C115 C66 -4(2) . . . . ?
C18 C66 C115 N37 3(2) . . . . ?
C71 C66 C115 N37 179.2(14) . . . . ?
C109 C99 C116 C90 85(2) . . . . ?
C70 C90 C116 C99 61(2) . . . . ?
C88 C73 C117 C118 -176.6(18) . . . . ?
C73 C117 C118 C119 69(3) . . . . ?
C117 C118 C119 C125 154(2) . . . . ?
C109 C111 C120 C122 -169(2) . . . . ?
C100 C113 C121 C122 15(5) . . . . ?
C113 C121 C122 C120 -106(3) . . . . ?
C111 C120 C122 C121 166(3) . . . . ?
C118 C119 C125 C124 161(2) . . . . ?
C126 C124 C125 C119 80(3) . . . . ?
C125 C124 C126 C114 164(3) . . . . ?
C127 C114 C126 C124 93(4) . . . . ?
C126 C114 C127 C57 66(4) . . . . ?
C112 C57 C127 C114 -158(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2034346'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H50 N2 O2 Pt'
_chemical_formula_moiety         'C40 H50 N2 O2 Pt'
_chemical_formula_weight         785.94
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.1109(3)
_cell_length_b                   10.0604(4)
_cell_length_c                   18.7421(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.389(3)
_cell_angle_gamma                90.0000
_cell_volume                     1717.38(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14980
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.20
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796.00
_exptl_absorpt_coefficient_mu    4.106
_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_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.814

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            30832
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7216
_reflns_number_gt                6274
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.821
_reflns_Friedel_fraction_full    0.876

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.1130
_refine_ls_wR_factor_ref         0.3273
_refine_ls_wR_factor_gt          0.3204
_refine_ls_number_restraints     390
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7216
_refine_ls_number_parameters     406
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1845P)²+47.1043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         7.00
_refine_diff_density_min         -3.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2065 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.126(12)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.29781(11) 0.5010(5) 0.06873(5) 0.0460(4) Uani 1 1 d . . . . .
O4 O 0.392(2) 0.4747(19) 0.1667(10) 0.042(6) Uani 1 1 d . . . . .
O17 O 0.206(3) 0.5289(18) -0.0275(11) 0.053(7) Uani 1 1 d . . . . .
N2 N 0.423(2) 0.350(3) 0.0341(14) 0.045(6) Uani 1 1 d . . . . .
N3 N 0.167(4) 0.648(3) 0.1013(15) 0.052(7) Uani 1 1 d . . . . .
C5 C 0.086(5) 0.248(4) 0.443(3) 0.082(6) Uani 1 1 d D U . . .
H5A H 0.030367 0.195103 0.406682 0.099 Uiso 1 1 calc R U . . .
H5B H 0.040207 0.232276 0.489531 0.099 Uiso 1 1 calc R U . . .
C6 C 0.245(4) 0.196(6) 0.447(2) 0.082(6) Uani 1 1 d D U . . .
H6A H 0.244214 0.104234 0.465695 0.098 Uiso 1 1 calc R U . . .
H6B H 0.301632 0.251663 0.481398 0.098 Uiso 1 1 calc R U . . .
C7 C 0.323(6) 0.197(4) 0.375(2) 0.082(6) Uani 1 1 d D U . . .
H7A H 0.428944 0.216263 0.383478 0.099 Uiso 1 1 calc R U . . .
H7B H 0.281032 0.266799 0.343981 0.099 Uiso 1 1 calc R U . . .
C8 C 0.248(3) 0.644(3) 0.2279(14) 0.055(4) Uani 1 1 d D U . . .
C9 C 0.438(3) 0.317(4) -0.0284(18) 0.048(5) Uani 1 1 d . U . . .
H9 H 0.510909 0.252036 -0.037149 0.057 Uiso 1 1 calc R U . . .
C10 C 0.429(3) 0.506(5) 0.2875(12) 0.061(4) Uani 1 1 d D U . . .
H10 H 0.516451 0.455230 0.283652 0.073 Uiso 1 1 calc R U . . .
C11 C 0.355(3) 0.366(3) -0.0911(13) 0.047(4) Uani 1 1 d D U . . .
C12 C 0.387(3) 0.546(3) 0.3555(11) 0.062(4) Uani 1 1 d D U . . .
C13 C 0.238(3) 0.459(3) -0.0885(13) 0.051(5) Uani 1 1 d D U . . .
C14 C 0.220(4) 0.704(3) 0.2959(13) 0.059(5) Uani 1 1 d D U . . .
H14 H 0.151919 0.775075 0.298429 0.071 Uiso 1 1 calc R U . . .
C15 C 0.163(4) 0.690(4) 0.1681(19) 0.054(5) Uani 1 1 d . U . . .
H15 H 0.095454 0.759790 0.177277 0.065 Uiso 1 1 calc R U . . .
C16 C 0.292(4) 0.659(3) 0.3595(12) 0.064(4) Uani 1 1 d D U . . .
C18 C 0.071(4) 0.394(4) 0.424(3) 0.081(6) Uani 1 1 d D U . . .
H18A H 0.129485 0.409013 0.380975 0.097 Uiso 1 1 calc R U . . .
H18B H 0.120282 0.444508 0.463337 0.097 Uiso 1 1 calc R U . . .
C19 C 0.305(6) 0.060(4) 0.339(2) 0.085(6) Uani 1 1 d D U . . .
H19A H 0.201809 0.030357 0.343071 0.102 Uiso 1 1 calc R U . . .
H19B H 0.368308 -0.005730 0.364608 0.102 Uiso 1 1 calc R U . . .
C20 C 0.250(4) 0.715(4) 0.4254(14) 0.071(5) Uani 1 1 d D U . . .
H20 H 0.179266 0.784164 0.426495 0.085 Uiso 1 1 calc R U . . .
C21 C 0.347(5) 0.066(5) 0.259(2) 0.084(6) Uani 1 1 d D U . . .
H21A H 0.454690 0.077140 0.256257 0.100 Uiso 1 1 calc R U . . .
H21B H 0.322148 -0.020812 0.236466 0.100 Uiso 1 1 calc R U . . .
C22 C 0.314(4) 0.665(4) 0.4890(16) 0.075(6) Uani 1 1 d D U . . .
H22 H 0.284721 0.698804 0.533801 0.090 Uiso 1 1 calc R U . . .
C23 C 0.044(5) 0.701(4) 0.050(2) 0.075(10) Uani 1 1 d D U . . .
H23A H 0.008446 0.786990 0.068041 0.090 Uiso 1 1 calc R U . . .
H23B H 0.085687 0.715917 0.002435 0.090 Uiso 1 1 calc R U . . .
C24 C 0.422(4) 0.563(4) 0.4857(15) 0.074(6) Uani 1 1 d D U . . .
H24 H 0.470570 0.534926 0.528465 0.089 Uiso 1 1 calc R U . . .
C25 C -0.097(5) 0.450(5) 0.2721(19) 0.080(6) Uani 1 1 d D U . . .
H25A H -0.114791 0.546278 0.266829 0.096 Uiso 1 1 calc R U . . .
H25B H 0.010525 0.435393 0.273967 0.096 Uiso 1 1 calc R U . . .
C26 C 0.459(3) 0.503(5) 0.4196(13) 0.069(5) Uani 1 1 d D U . . .
H26 H 0.530509 0.434326 0.418392 0.083 Uiso 1 1 calc R U . . .
C27 C -0.079(4) 0.459(5) 0.410(3) 0.082(6) Uani 1 1 d D U . . .
H27A H -0.065723 0.555914 0.404136 0.099 Uiso 1 1 calc R U . . .
H27B H -0.140618 0.445407 0.452653 0.099 Uiso 1 1 calc R U . . .
C28 C -0.156(5) 0.554(4) 0.112(2) 0.081(7) Uani 1 1 d D U . . .
H28A H -0.263923 0.551109 0.105166 0.098 Uiso 1 1 calc R U . . .
H28B H -0.132283 0.617315 0.150681 0.098 Uiso 1 1 calc R U . . .
C29 C 0.273(6) 0.176(5) 0.214(2) 0.083(6) Uani 1 1 d D U . . .
H29A H 0.326811 0.260408 0.222259 0.100 Uiso 1 1 calc R U . . .
H29B H 0.171560 0.188328 0.229770 0.100 Uiso 1 1 calc R U . . .
C30 C -0.162(5) 0.402(6) 0.343(2) 0.081(6) Uani 1 1 d D U . . .
H30A H -0.158546 0.303657 0.344655 0.097 Uiso 1 1 calc R U . . .
H30B H -0.266590 0.428978 0.344203 0.097 Uiso 1 1 calc R U . . .
C31 C 0.269(4) 0.147(6) 0.133(2) 0.080(6) Uani 1 1 d D U . . .
H31A H 0.212626 0.064413 0.124480 0.096 Uiso 1 1 calc R U . . .
H31B H 0.217522 0.220384 0.108210 0.096 Uiso 1 1 calc R U . . .
C32 C -0.100(5) 0.413(4) 0.134(2) 0.081(6) Uani 1 1 d D U . . .
H32A H -0.132391 0.347190 0.097828 0.097 Uiso 1 1 calc R U . . .
H32B H 0.008332 0.412912 0.137021 0.097 Uiso 1 1 calc R U . . .
C33 C -0.087(4) 0.603(5) 0.042(2) 0.081(8) Uani 1 1 d D U . . .
H33A H -0.165093 0.647446 0.013381 0.097 Uiso 1 1 calc R U . . .
H33B H -0.054291 0.524781 0.015306 0.097 Uiso 1 1 calc R U . . .
C34 C -0.163(5) 0.378(5) 0.2065(19) 0.081(6) Uani 1 1 d D U . . .
H34A H -0.149234 0.280753 0.213836 0.098 Uiso 1 1 calc R U . . .
H34B H -0.269459 0.394986 0.204470 0.098 Uiso 1 1 calc R U . . .
C35 C 0.421(4) 0.131(4) 0.103(3) 0.076(7) Uani 1 1 d D U . . .
H35A H 0.409248 0.084188 0.056329 0.092 Uiso 1 1 calc R U . . .
H35B H 0.478762 0.072720 0.134923 0.092 Uiso 1 1 calc R U . . .
C36 C 0.511(4) 0.258(4) 0.090(2) 0.067(7) Uani 1 1 d D U . . .
H36A H 0.608224 0.234895 0.070937 0.081 Uiso 1 1 calc R U . . .
H36B H 0.526864 0.306830 0.135435 0.081 Uiso 1 1 calc R U . . .
C37 C 0.163(3) 0.480(3) -0.1525(11) 0.051(5) Uani 1 1 d D U . . .
H37 H 0.068969 0.520886 -0.150507 0.062 Uiso 1 1 calc R U . . .
C38 C 0.390(4) 0.309(3) -0.1577(13) 0.055(5) Uani 1 1 d D U . . .
H38 H 0.465454 0.243718 -0.159971 0.066 Uiso 1 1 calc R U . . .
C39 C 0.313(4) 0.347(4) -0.2215(12) 0.061(5) Uani 1 1 d D U . . .
C40 C 0.348(3) 0.535(3) 0.2246(13) 0.056(5) Uani 1 1 d D U . . .
C41 C 0.214(4) 0.446(4) -0.2210(12) 0.066(5) Uani 1 1 d D U . . .
C42 C 0.336(5) 0.285(4) -0.2872(14) 0.070(6) Uani 1 1 d D U . . .
H42 H 0.394966 0.207260 -0.288235 0.083 Uiso 1 1 calc R U . . .
C43 C 0.274(5) 0.333(4) -0.3512(15) 0.075(6) Uani 1 1 d D U . . .
H43 H 0.308470 0.301331 -0.395712 0.090 Uiso 1 1 calc R U . . .
C44 C 0.161(5) 0.428(4) -0.3487(15) 0.076(6) Uani 1 1 d D U . . .
H44 H 0.104670 0.450733 -0.390482 0.091 Uiso 1 1 calc R U . . .
C45 C 0.132(4) 0.490(5) -0.2831(13) 0.072(5) Uani 1 1 d D U . . .
H45 H 0.060699 0.558027 -0.279795 0.087 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O17 1.99(2) . ?
PT1 N3 2.01(3) . ?
PT1 N2 2.02(3) . ?
PT1 O4 2.027(19) . ?
O4 C40 1.31(3) . ?
O17 C13 1.38(3) . ?
N2 C9 1.23(4) . ?
N2 C36 1.59(5) . ?
N3 C15 1.32(5) . ?
N3 C23 1.55(5) . ?
C5 C18 1.52(3) . ?
C5 C6 1.54(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.54(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C19 1.54(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C15 1.42(5) . ?
C8 C14 1.43(2) . ?
C8 C40 1.44(2) . ?
C9 C11 1.46(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.40(2) . ?
C10 C40 1.40(2) . ?
C10 H10 0.9500 . ?
C11 C13 1.42(2) . ?
C11 C38 1.42(2) . ?
C12 C26 1.42(2) . ?
C12 C16 1.43(2) . ?
C13 C37 1.38(2) . ?
C14 C16 1.42(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.42(2) . ?
C18 C27 1.54(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C21 1.57(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.41(2) . ?
C20 H20 0.9500 . ?
C21 C29 1.54(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.42(2) . ?
C22 H22 0.9500 . ?
C23 C33 1.55(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.43(2) . ?
C24 H24 0.9500 . ?
C25 C34 1.54(3) . ?
C25 C30 1.54(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26 0.9500 . ?
C27 C30 1.57(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.54(3) . ?
C28 C32 1.55(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.53(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.51(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.53(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.54(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.42(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.42(2) . ?
C38 H38 0.9500 . ?
C39 C41 1.34(4) . ?
C39 C42 1.40(2) . ?
C41 C45 1.44(2) . ?
C42 C43 1.40(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.42(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.41(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

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
O17 PT1 N3 86.0(10) . . ?
O17 PT1 N2 92.6(9) . . ?
N3 PT1 N2 177.8(13) . . ?
O17 PT1 O4 179.4(9) . . ?
N3 PT1 O4 93.7(10) . . ?
N2 PT1 O4 87.8(9) . . ?
C40 O4 PT1 123.8(17) . . ?
C13 O17 PT1 125.8(17) . . ?
C9 N2 C36 114(3) . . ?
C9 N2 PT1 126(2) . . ?
C36 N2 PT1 120(2) . . ?
C15 N3 C23 116(3) . . ?
C15 N3 PT1 124(3) . . ?
C23 N3 PT1 119(2) . . ?
C18 C5 C6 115(4) . . ?
C18 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C18 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 114(4) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C19 109(4) . . ?
C6 C7 H7A 109.8 . . ?
C19 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C19 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C15 C8 C14 117(3) . . ?
C15 C8 C40 123(3) . . ?
C14 C8 C40 119(2) . . ?
N2 C9 C11 128(3) . . ?
N2 C9 H9 116.2 . . ?
C11 C9 H9 116.2 . . ?
C12 C10 C40 124(2) . . ?
C12 C10 H10 118.1 . . ?
C40 C10 H10 118.1 . . ?
C13 C11 C38 119(2) . . ?
C13 C11 C9 124(2) . . ?
C38 C11 C9 117(2) . . ?
C10 C12 C26 124(2) . . ?
C10 C12 C16 117(2) . . ?
C26 C12 C16 118(2) . . ?
C37 C13 O17 122(2) . . ?
C37 C13 C11 115(2) . . ?
O17 C13 C11 123(2) . . ?
C16 C14 C8 122(2) . . ?
C16 C14 H14 119.2 . . ?
C8 C14 H14 119.2 . . ?
N3 C15 C8 128(3) . . ?
N3 C15 H15 116.0 . . ?
C8 C15 H15 116.0 . . ?
C20 C16 C14 118(2) . . ?
C20 C16 C12 123(2) . . ?
C14 C16 C12 119(2) . . ?
C5 C18 C27 122(4) . . ?
C5 C18 H18A 106.9 . . ?
C27 C18 H18A 106.9 . . ?
C5 C18 H18B 106.9 . . ?
C27 C18 H18B 106.9 . . ?
H18A C18 H18B 106.7 . . ?
C7 C19 C21 111(4) . . ?
C7 C19 H19A 109.4 . . ?
C21 C19 H19A 109.4 . . ?
C7 C19 H19B 109.4 . . ?
C21 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C22 C20 C16 119(3) . . ?
C22 C20 H20 120.7 . . ?
C16 C20 H20 120.7 . . ?
C29 C21 C19 116(4) . . ?
C29 C21 H21A 108.2 . . ?
C19 C21 H21A 108.2 . . ?
C29 C21 H21B 108.2 . . ?
C19 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C20 C22 C24 120(3) . . ?
C20 C22 H22 120.2 . . ?
C24 C22 H22 120.2 . . ?
C33 C23 N3 113(3) . . ?
C33 C23 H23A 109.1 . . ?
N3 C23 H23A 109.1 . . ?
C33 C23 H23B 109.1 . . ?
N3 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C22 C24 C26 121(3) . . ?
C22 C24 H24 119.3 . . ?
C26 C24 H24 119.3 . . ?
C34 C25 C30 113(4) . . ?
C34 C25 H25A 109.0 . . ?
C30 C25 H25A 109.0 . . ?
C34 C25 H25B 109.0 . . ?
C30 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C12 C26 C24 119(3) . . ?
C12 C26 H26 120.3 . . ?
C24 C26 H26 120.3 . . ?
C18 C27 C30 113(4) . . ?
C18 C27 H27A 109.0 . . ?
C30 C27 H27A 109.0 . . ?
C18 C27 H27B 109.0 . . ?
C30 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C33 C28 C32 113(4) . . ?
C33 C28 H28A 109.1 . . ?
C32 C28 H28A 109.1 . . ?
C33 C28 H28B 109.1 . . ?
C32 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C21 C29 C31 114(4) . . ?
C21 C29 H29A 108.8 . . ?
C31 C29 H29A 108.8 . . ?
C21 C29 H29B 108.8 . . ?
C31 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C25 C30 C27 113(4) . . ?
C25 C30 H30A 109.0 . . ?
C27 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C27 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C35 C31 C29 113(4) . . ?
C35 C31 H31A 108.9 . . ?
C29 C31 H31A 108.9 . . ?
C35 C31 H31B 108.9 . . ?
C29 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C34 C32 C28 109(4) . . ?
C34 C32 H32A 109.8 . . ?
C28 C32 H32A 109.8 . . ?
C34 C32 H32B 109.8 . . ?
C28 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C28 C33 C23 117(4) . . ?
C28 C33 H33A 108.0 . . ?
C23 C33 H33A 108.0 . . ?
C28 C33 H33B 108.0 . . ?
C23 C33 H33B 108.0 . . ?
H33A C33 H33B 107.3 . . ?
C32 C34 C25 117(4) . . ?
C32 C34 H34A 108.0 . . ?
C25 C34 H34A 108.0 . . ?
C32 C34 H34B 108.0 . . ?
C25 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C31 C35 C36 118(4) . . ?
C31 C35 H35A 107.9 . . ?
C36 C35 H35A 107.9 . . ?
C31 C35 H35B 107.9 . . ?
C36 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 N2 108(3) . . ?
C35 C36 H36A 110.0 . . ?
N2 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
N2 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C13 C37 C41 125(2) . . ?
C13 C37 H37 117.3 . . ?
C41 C37 H37 117.3 . . ?
C11 C38 C39 121(2) . . ?
C11 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C41 C39 C42 117(2) . . ?
C41 C39 C38 121(2) . . ?
C42 C39 C38 122(3) . . ?
O4 C40 C10 116(2) . . ?
O4 C40 C8 127(2) . . ?
C10 C40 C8 116(2) . . ?
C39 C41 C37 115(2) . . ?
C39 C41 C45 124(2) . . ?
C37 C41 C45 119(2) . . ?
C43 C42 C39 122(2) . . ?
C43 C42 H42 118.8 . . ?
C39 C42 H42 118.8 . . ?
C42 C43 C44 119(2) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C41 118(3) . . ?
C44 C45 H45 121.0 . . ?
C41 C45 H45 121.0 . . ?

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
C18 C5 C6 C7 -66(6) . . . . ?
C5 C6 C7 C19 -93(5) . . . . ?
C36 N2 C9 C11 170(3) . . . . ?
PT1 N2 C9 C11 -9(5) . . . . ?
N2 C9 C11 C13 -2(6) . . . . ?
N2 C9 C11 C38 -178(4) . . . . ?
C40 C10 C12 C26 172(4) . . . . ?
C40 C10 C12 C16 -23(6) . . . . ?
PT1 O17 C13 C37 176(2) . . . . ?
PT1 O17 C13 C11 -7(5) . . . . ?
C38 C11 C13 C37 3(5) . . . . ?
C9 C11 C13 C37 -173(3) . . . . ?
C38 C11 C13 O17 -173(3) . . . . ?
C9 C11 C13 O17 11(6) . . . . ?
C15 C8 C14 C16 176(3) . . . . ?
C40 C8 C14 C16 1(5) . . . . ?
C23 N3 C15 C8 170(3) . . . . ?
PT1 N3 C15 C8 1(5) . . . . ?
C14 C8 C15 N3 -178(4) . . . . ?
C40 C8 C15 N3 -4(6) . . . . ?
C8 C14 C16 C20 -175(4) . . . . ?
C8 C14 C16 C12 -4(5) . . . . ?
C10 C12 C16 C20 -176(4) . . . . ?
C26 C12 C16 C20 -10(6) . . . . ?
C10 C12 C16 C14 14(5) . . . . ?
C26 C12 C16 C14 180(3) . . . . ?
C6 C5 C18 C27 174(4) . . . . ?
C6 C7 C19 C21 165(4) . . . . ?
C14 C16 C20 C22 176(4) . . . . ?
C12 C16 C20 C22 6(6) . . . . ?
C7 C19 C21 C29 -51(6) . . . . ?
C16 C20 C22 C24 2(7) . . . . ?
C15 N3 C23 C33 -96(4) . . . . ?
PT1 N3 C23 C33 74(4) . . . . ?
C20 C22 C24 C26 -5(7) . . . . ?
C10 C12 C26 C24 172(4) . . . . ?
C16 C12 C26 C24 6(6) . . . . ?
C22 C24 C26 C12 1(7) . . . . ?
C5 C18 C27 C30 -65(6) . . . . ?
C19 C21 C29 C31 -158(4) . . . . ?
C34 C25 C30 C27 171(4) . . . . ?
C18 C27 C30 C25 -74(6) . . . . ?
C21 C29 C31 C35 -61(6) . . . . ?
C33 C28 C32 C34 175(4) . . . . ?
C32 C28 C33 C23 -99(5) . . . . ?
N3 C23 C33 C28 52(5) . . . . ?
C28 C32 C34 C25 -73(5) . . . . ?
C30 C25 C34 C32 -177(4) . . . . ?
C29 C31 C35 C36 -76(6) . . . . ?
C31 C35 C36 N2 -61(5) . . . . ?
C9 N2 C36 C35 -81(4) . . . . ?
PT1 N2 C36 C35 98(3) . . . . ?
O17 C13 C37 C41 159(4) . . . . ?
C11 C13 C37 C41 -17(5) . . . . ?
C13 C11 C38 C39 3(6) . . . . ?
C9 C11 C38 C39 178(4) . . . . ?
C11 C38 C39 C41 5(7) . . . . ?
C11 C38 C39 C42 -174(4) . . . . ?
PT1 O4 C40 C10 -179(3) . . . . ?
PT1 O4 C40 C8 -12(4) . . . . ?
C12 C10 C40 O4 -171(4) . . . . ?
C12 C10 C40 C8 20(6) . . . . ?
C15 C8 C40 O4 10(6) . . . . ?
C14 C8 C40 O4 -176(3) . . . . ?
C15 C8 C40 C10 177(3) . . . . ?
C14 C8 C40 C10 -9(5) . . . . ?
C42 C39 C41 C37 162(4) . . . . ?
C38 C39 C41 C37 -17(6) . . . . ?
C42 C39 C41 C45 0(7) . . . . ?
C38 C39 C41 C45 -180(5) . . . . ?
C13 C37 C41 C39 24(6) . . . . ?
C13 C37 C41 C45 -172(4) . . . . ?
C41 C39 C42 C43 8(8) . . . . ?
C38 C39 C42 C43 -172(5) . . . . ?
C39 C42 C43 C44 -14(8) . . . . ?
C42 C43 C44 C45 12(8) . . . . ?
C43 C44 C45 C41 -4(8) . . . . ?
C39 C41 C45 C44 -2(8) . . . . ?
C37 C41 C45 C44 -164(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2034344'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H42 N2 O2 Pt'
_chemical_formula_moiety         'C36 H42 N2 O2 Pt'
_chemical_formula_weight         729.83
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   22.1932(6)
_cell_length_b                   32.7977(7)
_cell_length_c                   32.8261(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     23893.7(11)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    28844
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      28.76
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11712.00
_exptl_absorpt_coefficient_mu    4.715
_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_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_T_max  0.389

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            120429
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       42
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             52747
_reflns_number_gt                33486
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.923
_reflns_Friedel_fraction_full    0.961

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0884
_refine_ls_number_restraints     2635
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         52747
_refine_ls_number_parameters     2953
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0247P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 11006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(5)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.21414(3) 0.50076(2) 0.55068(2) 0.01490(13) Uani 1 1 d . . . . .
PT2 Pt 0.50384(3) 0.54783(2) 0.24759(2) 0.01545(13) Uani 1 1 d . . . . .
PT3 Pt 0.28195(2) 0.74836(2) 0.30170(2) 0.01664(13) Uani 1 1 d . . . . .
PT4 Pt 0.49823(2) 0.80228(2) 0.50262(2) 0.01555(13) Uani 1 1 d . . . . .
PT5 Pt -0.28738(3) 0.49895(2) 0.44479(2) 0.01719(13) Uani 1 1 d . . . . .
PT6 Pt 0.79586(2) 0.74311(2) 0.20034(2) 0.01799(14) Uani 1 1 d . . . . .
PT7 Pt 0.42579(2) 0.30201(2) 0.50265(2) 0.01728(13) Uani 1 1 d . . . . .
PT8 Pt -0.00923(3) 0.44447(2) 0.24705(2) 0.01856(14) Uani 1 1 d . . . . .
O1 O 0.1258(4) 0.4895(3) 0.5528(3) 0.017(2) Uani 1 1 d . U . . .
O2 O 0.3021(4) 0.5110(2) 0.5550(3) 0.019(2) Uani 1 1 d . U . . .
O3 O -0.3749(4) 0.5136(3) 0.4436(3) 0.021(2) Uani 1 1 d . U . . .
O4 O -0.2000(4) 0.4857(3) 0.4402(3) 0.020(2) Uani 1 1 d . U . . .
O5 O 0.7082(4) 0.7546(2) 0.1959(3) 0.019(2) Uani 1 1 d . U . . .
O6 O 0.8836(4) 0.7308(3) 0.1981(3) 0.023(2) Uani 1 1 d . U . . .
O7 O 0.4160(4) 0.5554(3) 0.2582(3) 0.020(2) Uani 1 1 d . U . . .
O8 O 0.1939(4) 0.7371(2) 0.2989(3) 0.021(2) Uani 1 1 d . U . . .
O10 O 0.3689(4) 0.7603(3) 0.3108(3) 0.021(2) Uani 1 1 d . U . . .
O11 O 0.5924(4) 0.5485(3) 0.2376(3) 0.018(2) Uani 1 1 d . U . . .
O12 O 0.5136(4) 0.3038(3) 0.4915(2) 0.021(2) Uani 1 1 d . U . . .
O15 O 0.3383(4) 0.3070(3) 0.5154(2) 0.020(2) Uani 1 1 d . U . . .
O16 O 0.5862(4) 0.8013(3) 0.4914(3) 0.022(2) Uani 1 1 d . U . . .
O22 O 0.4108(4) 0.8093(3) 0.5136(3) 0.021(2) Uani 1 1 d . U . . .
O24 O -0.0969(4) 0.4451(3) 0.2333(3) 0.025(2) Uani 1 1 d . U . . .
O79 O 0.0783(4) 0.4376(3) 0.2604(3) 0.022(2) Uani 1 1 d . U . . .
N9 N 0.5157(5) 0.5485(3) 0.3089(3) 0.017(2) Uani 1 1 d . U . . .
N13 N 0.2024(5) 0.5617(3) 0.5509(3) 0.013(2) Uani 1 1 d . U . . .
N17 N 0.2264(5) 0.4406(3) 0.5435(3) 0.014(2) Uani 1 1 d . U . . .
N18 N 0.4395(5) 0.2961(3) 0.5630(3) 0.017(2) Uani 1 1 d . U . . .
N19 N 0.7821(5) 0.6829(3) 0.2068(3) 0.019(2) Uani 1 1 d . U . . .
N20 N -0.2701(5) 0.5588(3) 0.4527(3) 0.021(3) Uani 1 1 d . U . . .
N21 N 0.2965(5) 0.6886(3) 0.2926(3) 0.019(2) Uani 1 1 d . U . . .
N26 N 0.5113(5) 0.8050(3) 0.5637(3) 0.018(2) Uani 1 1 d . U . . .
N27 N 0.4841(5) 0.7933(3) 0.4423(3) 0.016(2) Uani 1 1 d . U . . .
N29 N 0.8101(5) 0.8043(3) 0.2006(3) 0.018(2) Uani 1 1 d . U . . .
N34 N 0.2686(5) 0.8085(3) 0.3040(3) 0.020(2) Uani 1 1 d . U . . .
N35 N -0.3038(5) 0.4385(3) 0.4436(3) 0.019(2) Uani 1 1 d . U . . .
N54 N 0.0074(5) 0.4524(3) 0.1870(3) 0.021(2) Uani 1 1 d . U . . .
N56 N 0.4907(5) 0.5413(3) 0.1866(3) 0.0131(19) Uani 1 1 d . U . . .
N58 N -0.0266(5) 0.4431(3) 0.3071(3) 0.020(3) Uani 1 1 d . U . . .
N59 N 0.4114(5) 0.3014(3) 0.4416(3) 0.018(2) Uani 1 1 d . U . . .
C14 C 0.1818(6) 0.4387(4) 0.2520(4) 0.019(3) Uani 1 1 d . U . . .
H14 H 0.186537 0.436618 0.280718 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1507(6) 0.5794(4) 0.5520(4) 0.017(3) Uani 1 1 d . U . . .
H25 H 0.151114 0.608312 0.551293 0.020 Uiso 1 1 calc R U . . .
C28 C 0.2211(6) 0.5463(4) 0.1497(4) 0.022(2) Uani 1 1 d . U . . .
H28 H 0.227251 0.545000 0.121050 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4763(6) 0.4669(4) 0.3322(4) 0.019(3) Uani 1 1 d . U . . .
H30A H 0.497377 0.466449 0.358722 0.023 Uiso 1 1 calc R U . . .
H30B H 0.507015 0.470553 0.310626 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3358(6) 0.4416(4) 0.5492(4) 0.013(2) Uani 1 1 d . U . . .
C32 C 0.0232(6) 0.5029(4) 0.5530(4) 0.016(2) Uani 1 1 d . U . . .
H32 H 0.016042 0.474315 0.553179 0.019 Uiso 1 1 calc R U . . .
C33 C 1.0977(6) 0.7528(5) 0.1967(4) 0.020(2) Uani 1 1 d . U . . .
H33 H 1.103976 0.724125 0.195647 0.024 Uiso 1 1 calc R U . . .
C36 C 0.9281(6) 0.7574(4) 0.1976(4) 0.017(2) Uani 1 1 d . U . . .
C37 C 0.4052(6) 0.4981(4) 0.5575(4) 0.018(3) Uani 1 1 d . U . . .
H37 H 0.411930 0.526299 0.561990 0.022 Uiso 1 1 calc R U . . .
C38 C -0.2536(6) 0.4078(4) 0.4489(5) 0.022(3) Uani 1 1 d . U . . .
H38A H -0.221786 0.412748 0.428356 0.026 Uiso 1 1 calc R U . . .
H38B H -0.269523 0.379877 0.444692 0.026 Uiso 1 1 calc R U . . .
C39 C 1.0381(6) 0.7676(4) 0.1965(4) 0.020(2) Uani 1 1 d . U . . .
C40 C 0.4137(6) 0.7334(4) 0.3070(4) 0.020(2) Uani 1 1 d . U . . .
C41 C 0.3859(6) 0.4162(4) 0.5480(4) 0.016(2) Uani 1 1 d . U . . .
H41 H 0.379185 0.387600 0.546368 0.019 Uiso 1 1 calc R U . . .
C42 C 0.1502(6) 0.7640(4) 0.3027(4) 0.021(2) Uani 1 1 d . U . . .
C43 C 0.3455(6) 0.4833(4) 0.5547(4) 0.016(2) Uani 1 1 d . U . . .
C44 C 0.7481(6) 0.6898(4) 0.3793(4) 0.025(3) Uani 1 1 d . U . . .
H44A H 0.724614 0.683272 0.404130 0.029 Uiso 1 1 calc R U . . .
H44B H 0.720307 0.688076 0.355819 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2141(6) 0.7931(4) 0.4102(4) 0.018(2) Uani 1 1 d . U . . .
H45 H 0.219974 0.788794 0.381859 0.021 Uiso 1 1 calc R U . . .
C46 C 0.3272(7) 0.8065(4) 0.1068(4) 0.028(3) Uani 1 1 d . U . . .
H46A H 0.297763 0.808979 0.084240 0.033 Uiso 1 1 calc R U . . .
H46B H 0.362099 0.824065 0.100001 0.033 Uiso 1 1 calc R U . . .
C47 C 0.9866(6) 0.7424(4) 0.1951(4) 0.017(2) Uani 1 1 d . U . . .
H47 H 0.992163 0.713869 0.192192 0.021 Uiso 1 1 calc R U . . .
C48 C -0.0448(6) 0.5187(4) 0.4418(4) 0.020(3) Uani 1 1 d . U . . .
C49 C 0.2773(6) 0.4231(4) 0.5441(4) 0.017(3) Uani 1 1 d . U . . .
H49 H 0.276894 0.394276 0.540857 0.020 Uiso 1 1 calc R U . . .
C50 C -0.4789(6) 0.5033(4) 0.4430(4) 0.021(3) Uani 1 1 d . U . . .
H50 H -0.484194 0.531999 0.443814 0.025 Uiso 1 1 calc R U . . .
C51 C 0.5203(6) 0.7068(4) 0.4156(4) 0.017(3) Uani 1 1 d . U . . .
H51A H 0.497007 0.710474 0.390146 0.020 Uiso 1 1 calc R U . . .
H51B H 0.491258 0.705953 0.438530 0.020 Uiso 1 1 calc R U . . .
C52 C -0.0970(6) 0.4954(4) 0.4394(4) 0.020(3) Uani 1 1 d . U . . .
H52 H -0.092645 0.466819 0.435862 0.024 Uiso 1 1 calc R U . . .
C53 C 0.0830(6) 0.5168(4) 0.5539(4) 0.015(2) Uani 1 1 d . U . . .
C55 C 0.2554(6) 0.5890(4) 0.5439(5) 0.022(3) Uani 1 1 d . U . . .
H55A H 0.243068 0.617745 0.547918 0.026 Uiso 1 1 calc R U . . .
H55B H 0.287265 0.582654 0.564022 0.026 Uiso 1 1 calc R U . . .
C57 C 0.4393(6) 0.5426(4) 0.1691(4) 0.015(2) Uani 1 1 d . U . . .
H57 H 0.438827 0.538492 0.140486 0.018 Uiso 1 1 calc R U . . .
C60 C -0.3118(6) 0.4428(4) 0.2510(4) 0.020(3) Uani 1 1 d . U . . .
H60 H -0.317909 0.443176 0.222338 0.024 Uiso 1 1 calc R U . . .
C61 C 0.1242(6) 0.4399(4) 0.2352(4) 0.020(2) Uani 1 1 d . U . . .
C62 C 0.5220(6) 0.4517(4) 0.1637(4) 0.013(3) Uani 1 1 d . U . . .
H62A H 0.492994 0.452823 0.186632 0.015 Uiso 1 1 calc R U . . .
H62B H 0.498926 0.454647 0.138080 0.015 Uiso 1 1 calc R U . . .
C63 C 0.5237(6) 0.7246(4) 0.3046(4) 0.0174(19) Uani 1 1 d . U . . .
C64 C 0.0920(6) 0.7486(5) 0.3039(4) 0.022(3) Uani 1 1 d . U . . .
H64 H 0.086530 0.719842 0.303784 0.026 Uiso 1 1 calc R U . . .
C65 C -0.0206(6) 0.7593(4) 0.3033(4) 0.020(3) Uani 1 1 d . U . . .
H65 H -0.027679 0.730856 0.301170 0.024 Uiso 1 1 calc R U . . .
C66 C 0.7990(6) 0.8010(4) 0.5159(4) 0.019(2) Uani 1 1 d . U . . .
H66 H 0.806290 0.797389 0.487620 0.022 Uiso 1 1 calc R U . . .
C67 C 0.8325(6) 0.6550(4) 0.2182(4) 0.022(3) Uani 1 1 d . U . . .
H67A H 0.866313 0.658780 0.198918 0.026 Uiso 1 1 calc R U . . .
H67B H 0.818679 0.626389 0.216132 0.026 Uiso 1 1 calc R U . . .
C68 C -0.1545(6) 0.5109(4) 0.4417(4) 0.020(2) Uani 1 1 d . U . . .
C69 C 0.6896(5) 0.8034(3) 0.5035(4) 0.015(2) Uani 1 1 d . U . . .
H69 H 0.696266 0.800752 0.475089 0.018 Uiso 1 1 calc R U . . .
C70 C 0.4724(5) 0.7505(5) 0.3087(4) 0.018(2) Uani 1 1 d . U . . .
H70 H 0.477511 0.779013 0.312619 0.021 Uiso 1 1 calc R U . . .
C71 C 0.0404(6) 0.7739(4) 0.3052(4) 0.018(2) Uani 1 1 d . U . . .
C72 C 0.4074(6) 0.6907(4) 0.3005(4) 0.0176(19) Uani 1 1 d . U . . .
C73 C 0.1732(6) 0.4140(4) 0.5350(4) 0.018(3) Uani 1 1 d . U . . .
H73A H 0.185368 0.385050 0.537661 0.022 Uiso 1 1 calc R U . . .
H73B H 0.141639 0.419414 0.555615 0.022 Uiso 1 1 calc R U . . .
C74 C 0.0148(7) 0.5023(5) 0.4426(4) 0.023(3) Uani 1 1 d . U . . .
H74 H 0.020627 0.473614 0.441233 0.028 Uiso 1 1 calc R U . . .
C75 C -0.2502(6) 0.5602(4) 0.6236(5) 0.024(3) Uani 1 1 d . U . . .
H75A H -0.228252 0.566872 0.648927 0.029 Uiso 1 1 calc R U . . .
H75B H -0.221021 0.561496 0.600808 0.029 Uiso 1 1 calc R U . . .
C76 C 0.0910(6) 0.5600(4) 0.5542(4) 0.016(2) Uani 1 1 d . U . . .
C77 C -0.0861(6) 0.5151(4) 0.5480(4) 0.020(2) Uani 1 1 d . U . . .
H77 H -0.093608 0.486632 0.546742 0.024 Uiso 1 1 calc R U . . .
C78 C -0.3605(6) 0.4434(4) 0.2758(4) 0.024(3) Uani 1 1 d . U . . .
H78 H -0.399698 0.444925 0.264270 0.029 Uiso 1 1 calc R U . . .
C80 C -0.0674(6) 0.7846(4) 0.3045(4) 0.026(3) Uani 1 1 d . U . . .
H80 H -0.107085 0.773993 0.302141 0.031 Uiso 1 1 calc R U . . .
C81 C 0.6360(6) 0.5507(4) 0.2648(4) 0.019(2) Uani 1 1 d . U . . .
C82 C 0.5618(6) 0.7428(4) 0.4212(4) 0.019(3) Uani 1 1 d . U . . .
H82A H 0.596137 0.739365 0.402266 0.023 Uiso 1 1 calc R U . . .
H82B H 0.578381 0.741419 0.449221 0.023 Uiso 1 1 calc R U . . .
C83 C 0.4541(6) 0.4720(4) 0.5537(4) 0.017(2) Uani 1 1 d . U . . .
C84 C -0.0264(6) 0.5293(4) 0.5519(4) 0.016(2) Uani 1 1 d . U . . .
C85 C 0.6949(6) 0.5518(4) 0.2501(5) 0.020(3) Uani 1 1 d . U . . .
H85 H 0.701706 0.552868 0.221553 0.023 Uiso 1 1 calc R U . . .
C86 C 0.2916(6) 0.3061(4) 0.4891(4) 0.017(2) Uani 1 1 d . U . . .
C87 C 0.1957(6) 0.8058(4) 0.4930(4) 0.021(3) Uani 1 1 d . U . . .
H87 H 0.189118 0.809922 0.521273 0.025 Uiso 1 1 calc R U . . .
C88 C -0.1335(6) 0.5420(4) 0.5460(4) 0.023(3) Uani 1 1 d . U . . .
H88 H -0.173204 0.531896 0.542333 0.028 Uiso 1 1 calc R U . . .
C89 C -0.6382(6) 0.4682(4) 0.4489(4) 0.027(3) Uani 1 1 d . U . . .
H89 H -0.677520 0.478959 0.452585 0.032 Uiso 1 1 calc R U . . .
C90 C -0.2179(6) 0.5743(4) 0.4529(4) 0.017(3) Uani 1 1 d . U . . .
H90 H -0.215974 0.602872 0.457273 0.020 Uiso 1 1 calc R U . . .
C91 C 0.4312(6) 0.7921(4) 0.4257(4) 0.019(3) Uani 1 1 d . U . . .
H91 H 0.429851 0.786354 0.397338 0.022 Uiso 1 1 calc R U . . .
C92 C 0.4953(6) 0.7317(4) 0.1972(4) 0.022(3) Uani 1 1 d . U . . .
H92 H 0.488009 0.760151 0.198818 0.026 Uiso 1 1 calc R U . . .
C93 C 0.8622(6) 0.8193(4) 0.2011(4) 0.015(2) Uani 1 1 d . U . . .
H93 H 0.863247 0.848183 0.202996 0.018 Uiso 1 1 calc R U . . .
C94 C -0.2001(6) 0.4416(4) 0.2429(4) 0.020(3) Uani 1 1 d . U . . .
H94 H -0.204806 0.440443 0.214122 0.024 Uiso 1 1 calc R U . . .
C95 C 0.7447(6) 0.5512(4) 0.2769(4) 0.016(2) Uani 1 1 d . U . . .
C96 C -0.1241(6) 0.5840(4) 0.5492(4) 0.022(3) Uani 1 1 d . U . . .
H96 H -0.157561 0.602011 0.549975 0.026 Uiso 1 1 calc R U . . .
C97 C 0.5663(5) 0.4872(4) 0.1675(4) 0.015(3) Uani 1 1 d . U . . .
H97A H 0.599742 0.482180 0.148261 0.018 Uiso 1 1 calc R U . . .
H97B H 0.583539 0.486379 0.195327 0.018 Uiso 1 1 calc R U . . .
C98 C 0.6643(6) 0.7280(4) 0.1947(4) 0.017(2) Uani 1 1 d . U . . .
C99 C 1.0813(6) 0.8351(4) 0.2011(4) 0.021(3) Uani 1 1 d . U . . .
H99 H 1.075715 0.863709 0.202988 0.025 Uiso 1 1 calc R U . . .
C100 C 0.5678(6) 0.5486(4) 0.3254(4) 0.019(3) Uani 1 1 d . U . . .
H100 H 0.567836 0.547292 0.354295 0.023 Uiso 1 1 calc R U . . .
C101 C 0.5542(6) 0.7168(4) 0.1946(4) 0.017(2) Uani 1 1 d . U . . .
C102 C 0.4569(6) 0.6659(4) 0.2972(4) 0.016(2) Uani 1 1 d . U . . .
H102 H 0.451147 0.637400 0.294005 0.020 Uiso 1 1 calc R U . . .
C103 C 1.0307(6) 0.8095(4) 0.1991(4) 0.019(2) Uani 1 1 d . U . . .
C104 C -0.0655(6) 0.5079(4) 0.1657(4) 0.026(3) Uani 1 1 d . U . . .
H10A H -0.097791 0.513392 0.145646 0.032 Uiso 1 1 calc R U . . .
H10B H -0.083960 0.508653 0.193117 0.032 Uiso 1 1 calc R U . . .
C105 C 0.0387(6) 0.6243(4) 0.1910(4) 0.025(3) Uani 1 1 d . U . . .
H10C H 0.060644 0.649917 0.185142 0.030 Uiso 1 1 calc R U . . .
H10D H 0.067889 0.601616 0.188629 0.030 Uiso 1 1 calc R U . . .
C106 C -0.0511(6) 0.5617(4) 0.4453(4) 0.022(2) Uani 1 1 d . U . . .
C107 C 0.3818(6) 0.5499(4) 0.1886(4) 0.0160(19) Uani 1 1 d . U . . .
C108 C 0.2348(6) 0.3063(4) 0.5038(5) 0.019(3) Uani 1 1 d . U . . .
H108 H 0.229128 0.308027 0.532405 0.023 Uiso 1 1 calc R U . . .
C109 C -0.0193(6) 0.5420(4) 0.1629(5) 0.025(3) Uani 1 1 d . U . . .
H10E H 0.009360 0.539901 0.185931 0.030 Uiso 1 1 calc R U . . .
H10F H 0.003660 0.539503 0.137216 0.030 Uiso 1 1 calc R U . . .
C110 C 0.6730(6) 0.6843(4) 0.1953(4) 0.019(2) Uani 1 1 d . U . . .
C111 C 0.2915(6) 0.4427(4) 0.2437(4) 0.024(3) Uani 1 1 d . U . . .
H111 H 0.296718 0.441732 0.272420 0.029 Uiso 1 1 calc R U . . .
C112 C -0.0672(6) 0.5990(4) 0.5513(4) 0.018(3) Uani 1 1 d . U . . .
H112 H -0.060913 0.627614 0.551646 0.021 Uiso 1 1 calc R U . . .
C113 C 0.7576(6) 0.8320(4) 0.2039(4) 0.019(3) Uani 1 1 d . U . . .
H11A H 0.727829 0.824796 0.182598 0.022 Uiso 1 1 calc R U . . .
H11B H 0.770992 0.860348 0.198871 0.022 Uiso 1 1 calc R U . . .
C114 C 0.6054(6) 0.7429(4) 0.1943(4) 0.020(3) Uani 1 1 d . U . . .
H114 H 0.599279 0.771537 0.193672 0.024 Uiso 1 1 calc R U . . .
C115 C 0.4049(6) 0.2091(4) 0.5871(4) 0.023(3) Uani 1 1 d . U . . .
H11C H 0.426467 0.211404 0.613431 0.027 Uiso 1 1 calc R U . . .
H11D H 0.435173 0.210251 0.564975 0.027 Uiso 1 1 calc R U . . .
C116 C 0.4456(6) 0.4299(4) 0.5490(4) 0.019(2) Uani 1 1 d . U . . .
C117 C -0.5301(6) 0.4784(4) 0.4432(4) 0.017(2) Uani 1 1 d . U . . .
C118 C 0.7233(6) 0.7655(4) 0.3929(4) 0.022(3) Uani 1 1 d . U . . .
H11E H 0.692138 0.764667 0.371343 0.027 Uiso 1 1 calc R U . . .
H11F H 0.703729 0.757462 0.418777 0.027 Uiso 1 1 calc R U . . .
C119 C 0.9205(6) 0.8003(4) 0.1994(4) 0.018(2) Uani 1 1 d . U . . .
C120 C -0.3203(6) 0.5873(4) 0.4623(4) 0.023(3) Uani 1 1 d . U . . .
H12A H -0.352793 0.583482 0.441987 0.027 Uiso 1 1 calc R U . . .
H12B H -0.305462 0.615694 0.459657 0.027 Uiso 1 1 calc R U . . .
C121 C 0.6265(6) 0.5504(4) 0.3067(4) 0.017(2) Uani 1 1 d . U . . .
C122 C 0.6308(6) 0.8050(4) 0.5178(4) 0.017(2) Uani 1 1 d . U . . .
C123 C 0.2723(6) 0.5494(4) 0.1772(4) 0.0188(19) Uani 1 1 d . U . . .
C124 C 0.0487(6) 0.8161(4) 0.3090(4) 0.016(2) Uani 1 1 d . U . . .
C125 C -0.2266(6) 0.4839(4) 0.6384(4) 0.026(3) Uani 1 1 d . U . . .
H12C H -0.193768 0.484455 0.618023 0.032 Uiso 1 1 calc R U . . .
H12D H -0.208935 0.491190 0.665123 0.032 Uiso 1 1 calc R U . . .
C126 C 0.5149(7) 0.4873(4) 0.5537(4) 0.021(3) Uani 1 1 d . U . . .
H126 H 0.521899 0.515694 0.556781 0.026 Uiso 1 1 calc R U . . .
C127 C 0.3073(6) 0.8090(3) 0.5026(5) 0.018(2) Uani 1 1 d . U . . .
H127 H 0.301541 0.814321 0.530758 0.021 Uiso 1 1 calc R U . . .
C128 C 0.6207(6) 0.8101(4) 0.5609(4) 0.018(2) Uani 1 1 d . U . . .
C129 C 0.2989(6) 0.7320(4) 0.1179(4) 0.023(3) Uani 1 1 d . U . . .
H12E H 0.267478 0.734212 0.096657 0.027 Uiso 1 1 calc R U . . .
H12F H 0.280031 0.738827 0.144382 0.027 Uiso 1 1 calc R U . . .
C130 C 0.8467(6) 0.8016(4) 0.5420(4) 0.020(3) Uani 1 1 d . U . . .
H130 H 0.886535 0.798123 0.532003 0.024 Uiso 1 1 calc R U . . .
C131 C 0.6583(6) 0.3066(4) 0.5712(4) 0.021(2) Uani 1 1 d . U . . .
C132 C 0.2030(6) 0.5490(4) 0.2347(4) 0.019(2) Uani 1 1 d . U . . .
H132 H 0.195382 0.549080 0.263160 0.023 Uiso 1 1 calc R U . . .
C133 C 0.3206(6) 0.8367(4) 0.2986(4) 0.020(3) Uani 1 1 d . U . . .
H13A H 0.350872 0.831197 0.320013 0.024 Uiso 1 1 calc R U . . .
H13B H 0.306487 0.865149 0.301944 0.024 Uiso 1 1 calc R U . . .
C134 C 0.5432(6) 0.5307(4) 0.1600(4) 0.016(2) Uani 1 1 d . U . . .
H13C H 0.576291 0.550240 0.165186 0.019 Uiso 1 1 calc R U . . .
H13D H 0.531106 0.533374 0.131136 0.019 Uiso 1 1 calc R U . . .
C135 C 0.5637(6) 0.8074(4) 0.5805(4) 0.021(3) Uani 1 1 d . U . . .
H135 H 0.564337 0.807481 0.609410 0.025 Uiso 1 1 calc R U . . .
C136 C 0.5569(6) 0.3049(4) 0.5174(4) 0.015(2) Uani 1 1 d . U . . .
C137 C 0.7392(6) 0.8056(4) 0.5296(4) 0.018(2) Uani 1 1 d . U . . .
C138 C -0.0172(6) 0.5723(4) 0.5529(4) 0.016(2) Uani 1 1 d . U . . .
C139 C 0.6243(6) 0.6723(4) 0.2953(4) 0.022(2) Uani 1 1 d . U . . .
H139 H 0.658547 0.655059 0.292895 0.026 Uiso 1 1 calc R U . . .
C140 C 0.2628(6) 0.5515(4) 0.2212(4) 0.0191(19) Uani 1 1 d . U . . .
C141 C 0.1580(6) 0.8065(4) 0.3065(4) 0.018(2) Uani 1 1 d . U . . .
C142 C 0.9716(6) 0.8248(4) 0.2008(4) 0.020(3) Uani 1 1 d . U . . .
H142 H 0.966270 0.853433 0.202943 0.024 Uiso 1 1 calc R U . . .
C143 C 0.2459(6) 0.6601(4) 0.2825(4) 0.019(3) Uani 1 1 d . U . . .
H14A H 0.260140 0.631588 0.285071 0.023 Uiso 1 1 calc R U . . .
H14B H 0.212693 0.664076 0.302268 0.023 Uiso 1 1 calc R U . . .
C144 C 0.8050(6) 0.5493(4) 0.2618(4) 0.017(3) Uani 1 1 d . U . . .
H144 H 0.811949 0.548681 0.233202 0.020 Uiso 1 1 calc R U . . .
C145 C 0.2161(6) 0.8258(4) 0.3043(4) 0.018(2) Uani 1 1 d . U . . .
H145 H 0.215952 0.854697 0.302788 0.021 Uiso 1 1 calc R U . . .
C146 C 0.3665(6) 0.8059(4) 0.4873(4) 0.018(2) Uani 1 1 d . U . . .
C147 C 0.5547(6) 0.6659(4) 0.4137(4) 0.023(3) Uani 1 1 d . U . . .
H14C H 0.576562 0.662164 0.439684 0.028 Uiso 1 1 calc R U . . .
H14D H 0.585157 0.667758 0.391750 0.028 Uiso 1 1 calc R U . . .
C148 C 0.1923(6) 0.4072(4) 0.3776(4) 0.026(3) Uani 1 1 d . U . . .
H14E H 0.164428 0.405979 0.354082 0.031 Uiso 1 1 calc R U . . .
H14F H 0.211843 0.380181 0.380002 0.031 Uiso 1 1 calc R U . . .
C149 C -0.2511(6) 0.4417(4) 0.2663(4) 0.019(3) Uani 1 1 d . U . . .
C150 C -0.4205(6) 0.4878(4) 0.4417(4) 0.019(2) Uani 1 1 d . U . . .
C151 C -0.1596(6) 0.5533(4) 0.4472(4) 0.019(2) Uani 1 1 d . U . . .
C152 C -0.5236(6) 0.4348(4) 0.4419(4) 0.018(2) Uani 1 1 d . U . . .
C153 C 0.3496(6) 0.6713(4) 0.2933(4) 0.018(2) Uani 1 1 d . U . . .
H153 H 0.350413 0.642712 0.288641 0.022 Uiso 1 1 calc R U . . .
C154 C 0.3505(6) 0.8320(4) 0.2562(4) 0.021(3) Uani 1 1 d . U . . .
H15A H 0.380328 0.854203 0.252812 0.026 Uiso 1 1 calc R U . . .
H15B H 0.372799 0.805891 0.255704 0.026 Uiso 1 1 calc R U . . .
C155 C 0.1894(6) 0.4157(4) 0.4572(4) 0.019(3) Uani 1 1 d . U . . .
H15C H 0.212523 0.390084 0.460211 0.023 Uiso 1 1 calc R U . . .
H15D H 0.218456 0.438605 0.456783 0.023 Uiso 1 1 calc R U . . .
C156 C 0.3891(6) 0.2860(4) 0.5900(4) 0.025(3) Uani 1 1 d . U . . .
H15E H 0.356934 0.306579 0.586365 0.030 Uiso 1 1 calc R U . . .
H15F H 0.403086 0.287673 0.618605 0.030 Uiso 1 1 calc R U . . .
C157 C -0.5762(6) 0.4101(4) 0.4427(4) 0.022(3) Uani 1 1 d . U . . .
H157 H -0.571934 0.381342 0.441086 0.027 Uiso 1 1 calc R U . . .
C158 C 0.5645(6) 0.6732(4) 0.1921(4) 0.020(2) Uani 1 1 d . U . . .
C159 C 0.0013(6) 0.5861(4) 0.4482(4) 0.024(3) Uani 1 1 d . U . . .
H159 H -0.002869 0.614793 0.451153 0.029 Uiso 1 1 calc R U . . .
C160 C 0.2419(6) 0.4395(4) 0.3682(4) 0.024(3) Uani 1 1 d . U . . .
H16A H 0.272794 0.438222 0.389926 0.028 Uiso 1 1 calc R U . . .
H16B H 0.261668 0.432177 0.342224 0.028 Uiso 1 1 calc R U . . .
C161 C 0.3715(6) 0.5533(4) 0.2312(4) 0.0171(19) Uani 1 1 d . U . . .
C162 C -0.6307(7) 0.4259(5) 0.4456(4) 0.028(3) Uani 1 1 d . U . . .
H162 H -0.665003 0.408537 0.445426 0.034 Uiso 1 1 calc R U . . .
C163 C 0.6001(6) 0.3043(4) 0.5858(4) 0.018(2) Uani 1 1 d . U . . .
H163 H 0.594259 0.303282 0.614440 0.021 Uiso 1 1 calc R U . . .
C164 C 0.8361(6) 0.8076(4) 0.5850(4) 0.026(3) Uani 1 1 d . U . . .
H164 H 0.869367 0.808671 0.603172 0.032 Uiso 1 1 calc R U . . .
C165 C 0.0423(6) 0.5867(4) 0.5539(4) 0.015(2) Uani 1 1 d . U . . .
H165 H 0.049486 0.615213 0.554371 0.018 Uiso 1 1 calc R U . . .
C166 C 0.4478(6) 0.7044(4) 0.1974(4) 0.026(3) Uani 1 1 d . U . . .
H166 H 0.407860 0.714570 0.199738 0.031 Uiso 1 1 calc R U . . .
C167 C 0.2660(6) 0.5134(4) 0.3526(4) 0.026(3) Uani 1 1 d . U . . .
H16C H 0.282119 0.505290 0.325665 0.032 Uiso 1 1 calc R U . . .
H16D H 0.299654 0.512238 0.372318 0.032 Uiso 1 1 calc R U . . .
C168 C 0.5677(6) 0.6559(4) 0.2949(4) 0.020(2) Uani 1 1 d . U . . .
H168 H 0.562835 0.627280 0.292127 0.024 Uiso 1 1 calc R U . . .
C169 C 0.3742(6) 0.7985(4) 0.4456(4) 0.018(2) Uani 1 1 d . U . . .
C170 C 0.7817(6) 0.8115(4) 0.5992(4) 0.022(3) Uani 1 1 d . U . . .
H170 H 0.776012 0.815036 0.627664 0.026 Uiso 1 1 calc R U . . .
C171 C 0.2568(6) 0.8043(4) 0.4775(4) 0.017(2) Uani 1 1 d . U . . .
C172 C 0.4339(6) 0.5029(4) 0.3313(4) 0.019(3) Uani 1 1 d . U . . .
H17A H 0.411328 0.502373 0.305348 0.023 Uiso 1 1 calc R U . . .
H17B H 0.404327 0.499696 0.353691 0.023 Uiso 1 1 calc R U . . .
C173 C 0.1571(6) 0.7946(4) 0.4256(4) 0.022(3) Uani 1 1 d . U . . .
H173 H 0.123539 0.791071 0.408003 0.026 Uiso 1 1 calc R U . . .
C174 C -0.1426(6) 0.4429(4) 0.2583(4) 0.021(2) Uani 1 1 d . U . . .
C175 C 0.1557(6) 0.5464(4) 0.2089(4) 0.021(2) Uani 1 1 d . U . . .
H175 H 0.115954 0.545268 0.219490 0.025 Uiso 1 1 calc R U . . .
C176 C 0.7451(6) 0.8088(5) 0.3970(4) 0.025(3) Uani 1 1 d . U . . .
H17C H 0.773041 0.810395 0.420459 0.031 Uiso 1 1 calc R U . . .
H17D H 0.710117 0.826526 0.403094 0.031 Uiso 1 1 calc R U . . .
C177 C -0.4649(6) 0.4191(4) 0.4394(4) 0.020(3) Uani 1 1 d . U . . .
H177 H -0.459629 0.390495 0.436836 0.024 Uiso 1 1 calc R U . . .
C178 C -0.3569(6) 0.4224(4) 0.4416(4) 0.020(3) Uani 1 1 d . U . . .
H178 H -0.358802 0.393462 0.440691 0.023 Uiso 1 1 calc R U . . .
C179 C 0.4600(6) 0.1235(4) 0.5587(4) 0.027(3) Uani 1 1 d . U . . .
H17E H 0.489659 0.145986 0.559804 0.032 Uiso 1 1 calc R U . . .
H17F H 0.481497 0.097952 0.565635 0.032 Uiso 1 1 calc R U . . .
C180 C 0.7299(6) 0.6657(4) 0.2023(4) 0.019(3) Uani 1 1 d . U . . .
H180 H 0.729683 0.636742 0.203936 0.023 Uiso 1 1 calc R U . . .
C181 C 0.5367(6) 0.7855(4) 0.4150(4) 0.022(3) Uani 1 1 d . U . . .
H18A H 0.568646 0.805771 0.420745 0.026 Uiso 1 1 calc R U . . .
H18B H 0.524169 0.788752 0.386288 0.026 Uiso 1 1 calc R U . . .
C182 C 0.2438(7) 0.5577(5) 0.3498(5) 0.030(3) Uani 1 1 d . U . . .
H18C H 0.212254 0.559463 0.328533 0.036 Uiso 1 1 calc R U . . .
H18D H 0.277761 0.575268 0.341225 0.036 Uiso 1 1 calc R U . . .
C183 C -0.2739(6) 0.5165(4) 0.6268(4) 0.026(3) Uani 1 1 d . U . . .
H18E H -0.291912 0.508814 0.600302 0.031 Uiso 1 1 calc R U . . .
H18F H -0.306489 0.515934 0.647384 0.031 Uiso 1 1 calc R U . . .
C184 C 0.3621(5) 0.2434(4) 0.5828(4) 0.024(3) Uani 1 1 d . U . . .
H18G H 0.328547 0.239321 0.602239 0.029 Uiso 1 1 calc R U . . .
H18H H 0.344845 0.242652 0.554979 0.029 Uiso 1 1 calc R U . . .
C185 C -0.2450(6) 0.4416(4) 0.3097(4) 0.018(2) Uani 1 1 d . U . . .
C186 C -0.0591(7) 0.8268(4) 0.3091(4) 0.026(3) Uani 1 1 d . U . . .
H186 H -0.092737 0.844607 0.311067 0.031 Uiso 1 1 calc R U . . .
C187 C 0.5520(7) 0.4189(4) 0.5467(4) 0.025(3) Uani 1 1 d . U . . .
H187 H 0.585510 0.400938 0.545054 0.029 Uiso 1 1 calc R U . . .
C188 C 0.0842(6) 0.2980(4) 0.4257(4) 0.025(3) Uani 1 1 d . U . . .
H188 H 0.050022 0.296750 0.408281 0.030 Uiso 1 1 calc R U . . .
C189 C 0.1474(6) 0.4206(4) 0.4935(4) 0.022(3) Uani 1 1 d . U . . .
H18I H 0.130524 0.448564 0.492678 0.027 Uiso 1 1 calc R U . . .
H18J H 0.113357 0.401463 0.489985 0.027 Uiso 1 1 calc R U . . .
C190 C -0.3465(5) 0.5815(4) 0.5049(4) 0.021(3) Uani 1 1 d . U . . .
H19A H -0.379303 0.601662 0.508610 0.026 Uiso 1 1 calc R U . . .
H19B H -0.364966 0.554096 0.506181 0.026 Uiso 1 1 calc R U . . .
C191 C 0.3128(6) 0.5541(4) 0.2463(4) 0.019(2) Uani 1 1 d . U . . .
H191 H 0.306931 0.556452 0.274852 0.023 Uiso 1 1 calc R U . . .
C192 C 0.8526(6) 0.5484(4) 0.2879(4) 0.022(3) Uani 1 1 d . U . . .
H192 H 0.892506 0.547334 0.277556 0.026 Uiso 1 1 calc R U . . .
C193 C 0.3021(6) 0.3033(4) 0.4457(4) 0.017(2) Uani 1 1 d . U . . .
C194 C 0.2799(5) 0.5839(4) 0.5020(4) 0.020(3) Uani 1 1 d . U . . .
H19C H 0.301932 0.557666 0.500768 0.025 Uiso 1 1 calc R U . . .
H19D H 0.309441 0.605919 0.496874 0.025 Uiso 1 1 calc R U . . .
C195 C -0.2979(6) 0.4414(4) 0.3341(4) 0.022(3) Uani 1 1 d . U . . .
H195 H -0.293568 0.440886 0.362855 0.026 Uiso 1 1 calc R U . . .
C196 C 0.1834(6) 0.3040(4) 0.4786(4) 0.018(2) Uani 1 1 d . U . . .
C197 C 0.1479(6) 0.8013(4) 0.4679(4) 0.022(3) Uani 1 1 d . U . . .
H197 H 0.108121 0.802561 0.478483 0.027 Uiso 1 1 calc R U . . .
C198 C -0.2807(6) 0.4249(4) 0.6033(4) 0.025(3) Uani 1 1 d . U . . .
H19E H -0.315666 0.442266 0.596456 0.030 Uiso 1 1 calc R U . . .
H19F H -0.295821 0.396995 0.608778 0.030 Uiso 1 1 calc R U . . .
C199 C 0.4681(6) 0.6191(4) 0.4390(4) 0.024(3) Uani 1 1 d . U . . .
H19G H 0.448112 0.592775 0.433107 0.029 Uiso 1 1 calc R U . . .
H19H H 0.436984 0.640684 0.437325 0.029 Uiso 1 1 calc R U . . .
C200 C 0.0633(6) 0.5275(4) 0.4454(4) 0.026(3) Uani 1 1 d . U . . .
H200 H 0.102568 0.515905 0.446407 0.031 Uiso 1 1 calc R U . . .
C201 C 0.7354(6) 0.5507(4) 0.3187(4) 0.020(2) Uani 1 1 d . U . . .
C202 C 0.2783(7) 0.4453(4) 0.1581(5) 0.026(3) Uani 1 1 d . U . . .
H202 H 0.273697 0.446017 0.129353 0.031 Uiso 1 1 calc R U . . .
C203 C 0.5158(6) 0.6814(4) 0.2985(4) 0.0184(19) Uani 1 1 d . U . . .
C204 C 0.4596(6) 0.7978(5) 0.5915(4) 0.023(3) Uani 1 1 d . U . . .
H20A H 0.427675 0.818057 0.585706 0.027 Uiso 1 1 calc R U . . .
H20B H 0.472898 0.801639 0.619974 0.027 Uiso 1 1 calc R U . . .
C205 C 0.2265(6) 0.4431(4) 0.1841(4) 0.021(2) Uani 1 1 d . U . . .
C206 C 0.5139(6) 0.6458(4) 0.1924(4) 0.025(3) Uani 1 1 d . U . . .
H206 H 0.520120 0.617120 0.191334 0.030 Uiso 1 1 calc R U . . .
C207 C 0.3577(6) 0.3017(4) 0.4251(4) 0.017(3) Uani 1 1 d . U . . .
H207 H 0.356126 0.300655 0.396246 0.021 Uiso 1 1 calc R U . . .
C208 C 0.6675(6) 0.3054(4) 0.5279(4) 0.018(2) Uani 1 1 d . U . . .
C209 C 0.6173(6) 0.3063(4) 0.5032(5) 0.019(2) Uani 1 1 d . U . . .
H209 H 0.623601 0.308029 0.474612 0.023 Uiso 1 1 calc R U . . .
C210 C 0.3236(6) 0.7946(4) 0.4206(4) 0.019(3) Uani 1 1 d . U . . .
H210 H 0.329344 0.789323 0.392406 0.023 Uiso 1 1 calc R U . . .
C211 C 0.3220(6) 0.6869(4) 0.1195(4) 0.024(3) Uani 1 1 d . U . . .
H21C H 0.343525 0.680965 0.093768 0.028 Uiso 1 1 calc R U . . .
H21D H 0.351614 0.684551 0.141940 0.028 Uiso 1 1 calc R U . . .
C212 C 0.4329(5) 0.7538(4) 0.5865(4) 0.022(3) Uani 1 1 d . U . . .
H21E H 0.404733 0.748549 0.609363 0.027 Uiso 1 1 calc R U . . .
H21F H 0.409259 0.752709 0.560966 0.027 Uiso 1 1 calc R U . . .
C213 C 0.8431(6) 0.5489(4) 0.3291(4) 0.022(3) Uani 1 1 d . U . . .
H213 H 0.876613 0.548861 0.347065 0.026 Uiso 1 1 calc R U . . .
C214 C 0.5535(6) 0.4104(4) 0.1639(4) 0.022(3) Uani 1 1 d . U . . .
H21G H 0.574346 0.407254 0.190421 0.027 Uiso 1 1 calc R U . . .
H21H H 0.584837 0.410673 0.142484 0.027 Uiso 1 1 calc R U . . .
C215 C 0.7857(6) 0.5496(4) 0.3447(4) 0.020(3) Uani 1 1 d . U . . .
H215 H 0.779941 0.549238 0.373361 0.024 Uiso 1 1 calc R U . . .
C216 C 0.4964(6) 0.4035(4) 0.5464(4) 0.022(3) Uani 1 1 d . U . . .
H216 H 0.490635 0.374859 0.544391 0.027 Uiso 1 1 calc R U . . .
C217 C 0.2509(6) 0.3014(5) 0.4204(4) 0.020(3) Uani 1 1 d . U . . .
H217 H 0.256809 0.300069 0.391743 0.024 Uiso 1 1 calc R U . . .
C218 C 0.4570(6) 0.6613(5) 0.1942(4) 0.025(3) Uani 1 1 d . U . . .
H218 H 0.423304 0.643517 0.193328 0.030 Uiso 1 1 calc R U . . .
C219 C -0.1092(6) 0.5780(4) 0.4483(4) 0.022(3) Uani 1 1 d . U . . .
H219 H -0.114057 0.606673 0.451141 0.026 Uiso 1 1 calc R U . . .
C220 C 0.7766(7) 0.8248(4) 0.3596(4) 0.026(3) Uani 1 1 d . U . . .
H22A H 0.812110 0.807502 0.353787 0.032 Uiso 1 1 calc R U . . .
H22B H 0.791293 0.852796 0.365179 0.032 Uiso 1 1 calc R U . . .
C221 C 0.4626(6) 0.3653(4) 0.1892(4) 0.024(3) Uani 1 1 d . U . . .
H22C H 0.433329 0.387963 0.187295 0.029 Uiso 1 1 calc R U . . .
H22D H 0.440950 0.339743 0.182495 0.029 Uiso 1 1 calc R U . . .
C222 C 0.1680(6) 0.4433(4) 0.1673(4) 0.022(3) Uani 1 1 d . U . . .
H222 H 0.163157 0.443521 0.138589 0.027 Uiso 1 1 calc R U . . .
C223 C 0.1231(6) 0.3026(4) 0.4939(5) 0.023(3) Uani 1 1 d . U . . .
H223 H 0.116431 0.304264 0.522426 0.028 Uiso 1 1 calc R U . . .
C224 C 0.2741(6) 0.6546(4) 0.1256(4) 0.026(3) Uani 1 1 d . U . . .
H22E H 0.294054 0.627698 0.128449 0.031 Uiso 1 1 calc R U . . .
H22F H 0.248377 0.653492 0.100991 0.031 Uiso 1 1 calc R U . . .
C225 C 0.5623(6) 0.4617(4) 0.5494(4) 0.023(3) Uani 1 1 d . U . . .
H225 H 0.602123 0.472208 0.548119 0.028 Uiso 1 1 calc R U . . .
C226 C 0.4637(6) 0.5439(4) 0.3356(4) 0.020(3) Uani 1 1 d . U . . .
H22G H 0.433938 0.565451 0.329224 0.024 Uiso 1 1 calc R U . . .
H22H H 0.476705 0.547612 0.364185 0.024 Uiso 1 1 calc R U . . .
C227 C -0.0784(6) 0.4447(4) 0.3224(4) 0.021(3) Uani 1 1 d . U . . .
H227 H -0.079960 0.447743 0.351126 0.025 Uiso 1 1 calc R U . . .
C228 C -0.0025(6) 0.8414(4) 0.3107(4) 0.024(3) Uani 1 1 d . U . . .
H228 H 0.003127 0.870034 0.313119 0.028 Uiso 1 1 calc R U . . .
C229 C 0.6231(6) 0.6586(4) 0.1929(4) 0.018(2) Uani 1 1 d . U . . .
H229 H 0.629498 0.629954 0.191899 0.022 Uiso 1 1 calc R U . . .
C230 C 0.4926(6) 0.2975(4) 0.5806(4) 0.023(3) Uani 1 1 d . U . . .
H230 H 0.493458 0.294194 0.609317 0.028 Uiso 1 1 calc R U . . .
C231 C 0.5155(6) 0.6271(4) 0.4059(4) 0.027(3) Uani 1 1 d . U . . .
H23A H 0.494771 0.630012 0.379387 0.032 Uiso 1 1 calc R U . . .
H23B H 0.542378 0.603066 0.404089 0.032 Uiso 1 1 calc R U . . .
C232 C -0.2987(6) 0.5923(4) 0.6166(4) 0.026(3) Uani 1 1 d . U . . .
H23C H -0.325190 0.593029 0.640886 0.032 Uiso 1 1 calc R U . . .
H23D H -0.278870 0.619282 0.614496 0.032 Uiso 1 1 calc R U . . .
C233 C 0.3720(6) 0.1687(4) 0.5854(4) 0.026(3) Uani 1 1 d . U . . .
H23E H 0.351521 0.166555 0.558649 0.031 Uiso 1 1 calc R U . . .
H23F H 0.340358 0.168646 0.606653 0.031 Uiso 1 1 calc R U . . .
C234 C 1.1469(6) 0.7778(4) 0.1982(4) 0.021(3) Uani 1 1 d . U . . .
H234 H 1.186523 0.766868 0.197730 0.025 Uiso 1 1 calc R U . . .
C235 C 0.6757(6) 0.5507(4) 0.3320(4) 0.018(3) Uani 1 1 d . U . . .
H235 H 0.668587 0.550970 0.360498 0.021 Uiso 1 1 calc R U . . .
C236 C 0.8086(6) 0.6600(4) 0.2967(4) 0.024(3) Uani 1 1 d . U . . .
H23G H 0.778768 0.682291 0.294014 0.029 Uiso 1 1 calc R U . . .
H23H H 0.787008 0.633726 0.294098 0.029 Uiso 1 1 calc R U . . .
C237 C 0.3315(6) 0.5477(4) 0.1621(4) 0.018(2) Uani 1 1 d . U . . .
H237 H 0.337964 0.544947 0.133568 0.021 Uiso 1 1 calc R U . . .
C238 C 0.2644(6) 0.7981(4) 0.4358(4) 0.018(2) Uani 1 1 d . U . . .
C239 C 0.6707(6) 0.8126(4) 0.5871(4) 0.017(2) Uani 1 1 d . U . . .
H239 H 0.663998 0.815874 0.615526 0.020 Uiso 1 1 calc R U . . .
C240 C 0.1547(6) 0.4148(4) 0.4165(4) 0.022(3) Uani 1 1 d . U . . .
H24A H 0.133496 0.441131 0.413374 0.027 Uiso 1 1 calc R U . . .
H24B H 0.123619 0.393225 0.418323 0.027 Uiso 1 1 calc R U . . .
C241 C 0.2656(6) 0.6622(4) 0.2046(4) 0.018(3) Uani 1 1 d . U . . .
H24C H 0.288486 0.636502 0.207795 0.021 Uiso 1 1 calc R U . . .
H24D H 0.294901 0.684992 0.205203 0.021 Uiso 1 1 calc R U . . .
C242 C 0.7967(6) 0.6576(4) 0.3742(4) 0.026(3) Uani 1 1 d . U . . .
H24E H 0.776835 0.630655 0.372103 0.031 Uiso 1 1 calc R U . . .
H24F H 0.821681 0.657307 0.399160 0.031 Uiso 1 1 calc R U . . .
C243 C 0.2983(6) 0.8225(4) 0.1454(4) 0.025(3) Uani 1 1 d . U . . .
H24G H 0.263187 0.805183 0.152080 0.030 Uiso 1 1 calc R U . . .
H24H H 0.283291 0.850457 0.140249 0.030 Uiso 1 1 calc R U . . .
C244 C 0.0160(6) 0.6259(4) 0.2350(4) 0.026(3) Uani 1 1 d . U . . .
H24I H -0.016486 0.646546 0.236848 0.031 Uiso 1 1 calc R U . . .
H24J H -0.001751 0.599148 0.242067 0.031 Uiso 1 1 calc R U . . .
C245 C -0.4137(6) 0.4440(4) 0.4407(4) 0.020(2) Uani 1 1 d . U . . .
C246 C 0.7711(6) 0.7341(4) 0.3828(4) 0.026(3) Uani 1 1 d . U . . .
H24K H 0.802589 0.735070 0.404107 0.031 Uiso 1 1 calc R U . . .
H24L H 0.790198 0.741724 0.356655 0.031 Uiso 1 1 calc R U . . .
C247 C 0.4887(5) 0.2532(4) 0.4167(4) 0.022(3) Uani 1 1 d . U . . .
H24M H 0.511585 0.251116 0.442488 0.026 Uiso 1 1 calc R U . . .
H24N H 0.517707 0.249181 0.394129 0.026 Uiso 1 1 calc R U . . .
C248 C 0.4640(6) 0.2956(5) 0.4136(4) 0.022(3) Uani 1 1 d . U . . .
H24O H 0.451120 0.300868 0.385170 0.027 Uiso 1 1 calc R U . . .
H24P H 0.495967 0.315444 0.420530 0.027 Uiso 1 1 calc R U . . .
C249 C 0.1650(6) 0.5454(4) 0.1653(4) 0.023(2) Uani 1 1 d . U . . .
H249 H 0.131261 0.544103 0.147520 0.028 Uiso 1 1 calc R U . . .
C250 C 0.0140(6) 0.5257(4) 0.3347(4) 0.023(3) Uani 1 1 d . U . . .
H25A H -0.017394 0.522103 0.313631 0.027 Uiso 1 1 calc R U . . .
H25B H -0.006208 0.527819 0.361552 0.027 Uiso 1 1 calc R U . . .
C251 C 0.2328(6) 0.4407(4) 0.2271(4) 0.021(2) Uani 1 1 d . U . . .
C252 C 0.4792(6) 0.7204(4) 0.5857(4) 0.023(3) Uani 1 1 d . U . . .
H25C H 0.498979 0.718455 0.612609 0.028 Uiso 1 1 calc R U . . .
H25D H 0.510426 0.726989 0.565167 0.028 Uiso 1 1 calc R U . . .
C253 C 0.2340(6) 0.6619(4) 0.1630(4) 0.022(3) Uani 1 1 d . U . . .
H25E H 0.213336 0.688421 0.159426 0.027 Uiso 1 1 calc R U . . .
H25F H 0.202548 0.640517 0.163535 0.027 Uiso 1 1 calc R U . . .
C254 C 0.1076(6) 0.8313(4) 0.3090(4) 0.018(2) Uani 1 1 d . U . . .
H254 H 0.113321 0.859919 0.310763 0.022 Uiso 1 1 calc R U . . .
C255 C 0.3348(6) 0.4463(4) 0.1753(4) 0.026(3) Uani 1 1 d . U . . .
H255 H 0.369368 0.447143 0.158232 0.031 Uiso 1 1 calc R U . . .
C256 C -0.0412(6) 0.4642(4) 0.1581(4) 0.020(3) Uani 1 1 d . U . . .
H25G H -0.074906 0.444551 0.160629 0.024 Uiso 1 1 calc R U . . .
H25H H -0.025558 0.462427 0.129922 0.024 Uiso 1 1 calc R U . . .
C257 C 0.0572(7) 0.5696(4) 0.4468(4) 0.027(3) Uani 1 1 d . U . . .
H257 H 0.091772 0.586628 0.446788 0.033 Uiso 1 1 calc R U . . .
C258 C 0.1405(6) 0.2988(4) 0.4089(4) 0.023(3) Uani 1 1 d . U . . .
H258 H 0.145702 0.297767 0.380162 0.028 Uiso 1 1 calc R U . . .
C259 C -0.0507(6) 0.5821(4) 0.1643(5) 0.028(3) Uani 1 1 d . U . . .
H25I H -0.071568 0.584610 0.190813 0.034 Uiso 1 1 calc R U . . .
H25J H -0.081794 0.582574 0.142682 0.034 Uiso 1 1 calc R U . . .
C260 C 0.0755(6) 0.2989(4) 0.4685(4) 0.025(3) Uani 1 1 d . U . . .
H260 H 0.035932 0.296902 0.479361 0.030 Uiso 1 1 calc R U . . .
C261 C 0.8553(6) 0.6636(4) 0.2631(4) 0.021(3) Uani 1 1 d . U . . .
H26A H 0.888448 0.644340 0.269205 0.026 Uiso 1 1 calc R U . . .
H26B H 0.872350 0.691452 0.263972 0.026 Uiso 1 1 calc R U . . .
C262 C 0.4504(6) 0.6800(4) 0.5752(4) 0.023(3) Uani 1 1 d . U . . .
H26C H 0.430318 0.682374 0.548398 0.028 Uiso 1 1 calc R U . . .
H26D H 0.418976 0.673833 0.595734 0.028 Uiso 1 1 calc R U . . .
C263 C 0.5131(6) 0.3721(4) 0.1572(4) 0.024(3) Uani 1 1 d . U . . .
H26E H 0.494071 0.374323 0.129971 0.029 Uiso 1 1 calc R U . . .
H26F H 0.539278 0.347694 0.156837 0.029 Uiso 1 1 calc R U . . .
C264 C 0.7280(6) 0.8296(4) 0.2451(4) 0.020(2) Uani 1 1 d . U . . .
H26G H 0.704617 0.803879 0.246448 0.024 Uiso 1 1 calc R U . . .
H26H H 0.698915 0.852364 0.247409 0.024 Uiso 1 1 calc R U . . .
C265 C 0.4832(6) 0.1067(4) 0.4835(4) 0.027(3) Uani 1 1 d . U . . .
H26I H 0.500012 0.080126 0.492084 0.032 Uiso 1 1 calc R U . . .
H26J H 0.516573 0.126735 0.483732 0.032 Uiso 1 1 calc R U . . .
C266 C 0.4444(6) 0.4256(4) 0.3257(4) 0.025(3) Uani 1 1 d . U . . .
H26K H 0.414630 0.421779 0.347869 0.030 Uiso 1 1 calc R U . . .
H26L H 0.421814 0.426756 0.299734 0.030 Uiso 1 1 calc R U . . .
C267 C 0.7298(6) 0.8106(4) 0.5728(4) 0.018(2) Uani 1 1 d . U . . .
C268 C 0.6318(6) 0.7155(4) 0.2994(4) 0.022(2) Uani 1 1 d . U . . .
H268 H 0.671168 0.726789 0.298454 0.027 Uiso 1 1 calc R U . . .
C269 C 0.4689(7) 0.6051(4) 0.5573(5) 0.030(3) Uani 1 1 d . U . . .
H26O H 0.500897 0.584077 0.558411 0.036 Uiso 1 1 calc R U . . .
H26P H 0.435984 0.596129 0.575564 0.036 Uiso 1 1 calc R U . . .
C270 C 0.0608(6) 0.4505(4) 0.1713(4) 0.022(3) Uani 1 1 d . U . . .
H270 H 0.063105 0.454453 0.142627 0.027 Uiso 1 1 calc R U . . .
C271 C 0.4858(7) 0.3884(4) 0.3247(4) 0.027(3) Uani 1 1 d . U . . .
H27A H 0.521727 0.395037 0.308129 0.033 Uiso 1 1 calc R U . . .
H27B H 0.499621 0.382547 0.352767 0.033 Uiso 1 1 calc R U . . .
C272 C -0.2260(6) 0.4115(4) 0.4933(4) 0.024(3) Uani 1 1 d . U . . .
H27C H -0.199529 0.387646 0.497997 0.029 Uiso 1 1 calc R U . . .
H27D H -0.200111 0.436097 0.494085 0.029 Uiso 1 1 calc R U . . .
C273 C 0.4310(7) 0.1413(4) 0.4235(4) 0.029(3) Uani 1 1 d . U . . .
H27E H 0.414927 0.135875 0.395845 0.034 Uiso 1 1 calc R U . . .
H27F H 0.396505 0.148410 0.441214 0.034 Uiso 1 1 calc R U . . .
C274 C 0.8385(6) 0.6624(4) 0.3377(4) 0.025(3) Uani 1 1 d . U . . .
H27G H 0.859173 0.689081 0.339958 0.030 Uiso 1 1 calc R U . . .
H27H H 0.869846 0.640950 0.339206 0.030 Uiso 1 1 calc R U . . .
C275 C 0.0081(6) 0.6011(4) 0.3263(4) 0.026(3) Uani 1 1 d . U . . .
H27I H -0.027727 0.595489 0.309240 0.032 Uiso 1 1 calc R U . . .
H27J H -0.005968 0.606592 0.354393 0.032 Uiso 1 1 calc R U . . .
C276 C 0.0396(6) 0.6380(5) 0.3103(4) 0.028(3) Uani 1 1 d . U . . .
H27K H 0.073655 0.644081 0.328826 0.034 Uiso 1 1 calc R U . . .
H27L H 0.011263 0.661201 0.311979 0.034 Uiso 1 1 calc R U . . .
C277 C -0.3038(6) 0.5856(4) 0.5404(4) 0.023(3) Uani 1 1 d . U . . .
H27M H -0.275133 0.562505 0.540217 0.027 Uiso 1 1 calc R U . . .
H27N H -0.280389 0.611150 0.537523 0.027 Uiso 1 1 calc R U . . .
C278 C 0.1175(6) 0.4431(4) 0.1920(4) 0.019(2) Uani 1 1 d . U . . .
C279 C 0.4432(6) 0.2182(4) 0.4155(4) 0.023(3) Uani 1 1 d . U . . .
H27O H 0.412735 0.222418 0.437070 0.027 Uiso 1 1 calc R U . . .
H27P H 0.422090 0.218552 0.388887 0.027 Uiso 1 1 calc R U . . .
C280 C 0.0250(6) 0.4475(4) 0.3371(4) 0.023(3) Uani 1 1 d . U . . .
H28A H 0.055423 0.426154 0.331447 0.028 Uiso 1 1 calc R U . . .
H28B H 0.009657 0.443214 0.365042 0.028 Uiso 1 1 calc R U . . .
C281 C 0.0555(6) 0.4897(4) 0.3346(4) 0.021(3) Uani 1 1 d . U . . .
H28C H 0.083442 0.492392 0.357943 0.026 Uiso 1 1 calc R U . . .
H28D H 0.079934 0.490729 0.309419 0.026 Uiso 1 1 calc R U . . .
C282 C 0.1916(6) 0.3013(4) 0.4354(4) 0.016(2) Uani 1 1 d . U . . .
C283 C 0.5829(6) 0.7409(4) 0.3045(4) 0.021(2) Uani 1 1 d . U . . .
H283 H 0.588926 0.769332 0.308064 0.025 Uiso 1 1 calc R U . . .
C284 C 0.4946(6) 0.6449(4) 0.5738(4) 0.026(3) Uani 1 1 d . U . . .
H28E H 0.510038 0.640061 0.601623 0.031 Uiso 1 1 calc R U . . .
H28F H 0.529229 0.653037 0.556559 0.031 Uiso 1 1 calc R U . . .
C285 C 0.3418(7) 0.4461(4) 0.2186(4) 0.027(3) Uani 1 1 d . U . . .
H285 H 0.380842 0.448248 0.230280 0.032 Uiso 1 1 calc R U . . .
C286 C 0.4563(6) 0.3506(4) 0.3075(4) 0.025(3) Uani 1 1 d . U . . .
H28G H 0.484936 0.327631 0.310140 0.030 Uiso 1 1 calc R U . . .
H28H H 0.420661 0.344057 0.324424 0.030 Uiso 1 1 calc R U . . .
C287 C 0.2180(7) 0.5743(4) 0.3901(4) 0.028(3) Uani 1 1 d . U . . .
H28I H 0.183615 0.556814 0.398235 0.033 Uiso 1 1 calc R U . . .
H28J H 0.201904 0.601981 0.385059 0.033 Uiso 1 1 calc R U . . .
C288 C 0.7755(6) 0.3036(4) 0.5381(4) 0.027(3) Uani 1 1 d . U . . .
H288 H 0.815263 0.302025 0.527628 0.032 Uiso 1 1 calc R U . . .
C289 C 0.4727(6) 0.1769(4) 0.4214(4) 0.028(3) Uani 1 1 d . U . . .
H28K H 0.501246 0.172353 0.398657 0.033 Uiso 1 1 calc R U . . .
H28L H 0.496496 0.177726 0.446864 0.033 Uiso 1 1 calc R U . . .
C290 C -0.2510(6) 0.4411(5) 0.6409(5) 0.028(3) Uani 1 1 d . U . . .
H29A H -0.217375 0.422604 0.648181 0.033 Uiso 1 1 calc R U . . .
H29B H -0.280571 0.439990 0.663494 0.033 Uiso 1 1 calc R U . . .
C291 C 0.2224(6) 0.6668(4) 0.2403(4) 0.022(3) Uani 1 1 d . U . . .
H29C H 0.205319 0.694611 0.239216 0.026 Uiso 1 1 calc R U . . .
H29D H 0.188675 0.647499 0.235983 0.026 Uiso 1 1 calc R U . . .
C292 C 0.0645(6) 0.6363(4) 0.2665(4) 0.025(3) Uani 1 1 d . U . . .
H29E H 0.082516 0.663059 0.259578 0.030 Uiso 1 1 calc R U . . .
H29F H 0.096878 0.615570 0.265090 0.030 Uiso 1 1 calc R U . . .
C293 C -0.0097(7) 0.6187(4) 0.1588(4) 0.030(3) Uani 1 1 d . U . . .
H29G H -0.034956 0.643517 0.158147 0.036 Uiso 1 1 calc R U . . .
H29H H 0.010292 0.616326 0.131891 0.036 Uiso 1 1 calc R U . . .
C294 C 0.3089(6) 0.8329(4) 0.2209(4) 0.021(3) Uani 1 1 d . U . . .
H29I H 0.290166 0.860200 0.219014 0.025 Uiso 1 1 calc R U . . .
H29J H 0.276350 0.812714 0.225313 0.025 Uiso 1 1 calc R U . . .
C295 C 0.4924(6) 0.6178(4) 0.4830(4) 0.026(3) Uani 1 1 d . U . . .
H29K H 0.525454 0.597573 0.484452 0.031 Uiso 1 1 calc R U . . .
H29L H 0.509616 0.644823 0.489844 0.031 Uiso 1 1 calc R U . . .
C296 C 0.3482(6) 0.7632(4) 0.1090(4) 0.023(3) Uani 1 1 d . U . . .
H29M H 0.379370 0.761099 0.130469 0.027 Uiso 1 1 calc R U . . .
H29N H 0.367474 0.756012 0.082758 0.027 Uiso 1 1 calc R U . . .
C297 C 0.2192(6) 0.4826(4) 0.3652(4) 0.025(3) Uani 1 1 d . U . . .
H29O H 0.202634 0.490735 0.392007 0.030 Uiso 1 1 calc R U . . .
H29P H 0.185682 0.483356 0.345292 0.030 Uiso 1 1 calc R U . . .
C298 C 0.4111(7) 0.1312(4) 0.5912(4) 0.030(3) Uani 1 1 d . U . . .
H29Q H 0.384402 0.107045 0.592126 0.036 Uiso 1 1 calc R U . . .
H29R H 0.431121 0.133386 0.618009 0.036 Uiso 1 1 calc R U . . .
C299 C 0.4855(6) 0.3626(4) 0.2330(4) 0.022(3) Uani 1 1 d . U . . .
H29S H 0.516878 0.341162 0.234569 0.026 Uiso 1 1 calc R U . . .
H29T H 0.504503 0.388822 0.240469 0.026 Uiso 1 1 calc R U . . .
C300 C 0.5496(6) 0.3035(4) 0.5607(4) 0.017(2) Uani 1 1 d . U . . .
C301 C 0.7280(6) 0.3046(4) 0.5126(4) 0.024(3) Uani 1 1 d . U . . .
H301 H 0.734771 0.304798 0.483975 0.028 Uiso 1 1 calc R U . . .
C302 C -0.1871(6) 0.4417(4) 0.3254(4) 0.021(3) Uani 1 1 d . U . . .
H302 H -0.182649 0.441264 0.354141 0.026 Uiso 1 1 calc R U . . .
C303 C 0.4449(6) 0.6069(4) 0.5145(4) 0.027(3) Uani 1 1 d . U . . .
H30C H 0.412172 0.627405 0.513286 0.032 Uiso 1 1 calc R U . . .
H30D H 0.427302 0.580108 0.507388 0.032 Uiso 1 1 calc R U . . .
C304 C -0.1356(6) 0.4425(4) 0.3022(4) 0.021(2) Uani 1 1 d . U . . .
C305 C 0.7700(6) 0.8311(4) 0.2818(4) 0.023(3) Uani 1 1 d . U . . .
H30E H 0.791288 0.857624 0.282145 0.028 Uiso 1 1 calc R U . . .
H30F H 0.800607 0.809291 0.279282 0.028 Uiso 1 1 calc R U . . .
C306 C -0.3540(7) 0.4419(4) 0.3182(4) 0.029(3) Uani 1 1 d . U . . .
H306 H -0.388390 0.441180 0.335438 0.035 Uiso 1 1 calc R U . . .
C307 C 0.7108(7) 0.3067(4) 0.5961(4) 0.027(3) Uani 1 1 d . U . . .
H307 H 0.706405 0.308041 0.624839 0.032 Uiso 1 1 calc R U . . .
C308 C 0.7659(7) 0.3050(4) 0.5800(4) 0.026(3) Uani 1 1 d . U . . .
H308 H 0.799784 0.304685 0.597761 0.031 Uiso 1 1 calc R U . . .
C309 C 0.4365(6) 0.1200(4) 0.5151(4) 0.031(3) Uani 1 1 d . U . . .
H30G H 0.419989 0.146803 0.506885 0.037 Uiso 1 1 calc R U . . .
H30H H 0.402823 0.100196 0.514828 0.037 Uiso 1 1 calc R U . . .
C310 C 0.3405(6) 0.8235(4) 0.1817(4) 0.025(3) Uani 1 1 d . U . . .
H31A H 0.360664 0.796668 0.184209 0.030 Uiso 1 1 calc R U . . .
H31B H 0.371986 0.844279 0.176962 0.030 Uiso 1 1 calc R U . . .
C311 C 0.4600(7) 0.1026(5) 0.4395(4) 0.032(3) Uani 1 1 d . U . . .
H31C H 0.494086 0.095144 0.421560 0.038 Uiso 1 1 calc R U . . .
H31D H 0.430155 0.080181 0.438352 0.038 Uiso 1 1 calc R U . . .
C312 C -0.3371(6) 0.5862(4) 0.5797(4) 0.024(3) Uani 1 1 d . U . . .
H31E H -0.358980 0.560017 0.582630 0.028 Uiso 1 1 calc R U . . .
H31F H -0.367529 0.608203 0.578669 0.028 Uiso 1 1 calc R U . . .
C313 C 1.1376(7) 0.8199(4) 0.2004(4) 0.027(3) Uani 1 1 d . U . . .
H313 H 1.171190 0.837837 0.201509 0.033 Uiso 1 1 calc R U . . .
C314 C 0.0487(6) 0.5638(4) 0.3265(5) 0.026(3) Uani 1 1 d . U . . .
H31G H 0.069125 0.561450 0.299780 0.031 Uiso 1 1 calc R U . . .
H31H H 0.080161 0.567217 0.347646 0.031 Uiso 1 1 calc R U . . .
C315 C 0.2625(6) 0.5766(4) 0.4262(4) 0.024(3) Uani 1 1 d . U . . .
H31I H 0.285083 0.550593 0.427604 0.029 Uiso 1 1 calc R U . . .
H31J H 0.291890 0.598582 0.420720 0.029 Uiso 1 1 calc R U . . .
C316 C 0.7354(6) 0.8257(4) 0.3219(4) 0.027(3) Uani 1 1 d . U . . .
H31K H 0.712323 0.799877 0.320701 0.032 Uiso 1 1 calc R U . . .
H31L H 0.706195 0.848283 0.324831 0.032 Uiso 1 1 calc R U . . .
C317 C 0.4363(6) 0.3529(4) 0.2638(4) 0.026(3) Uani 1 1 d . U . . .
H31M H 0.404621 0.374005 0.261609 0.032 Uiso 1 1 calc R U . . .
H31N H 0.417832 0.326458 0.256355 0.032 Uiso 1 1 calc R U . . .
C318 C -0.2698(6) 0.4141(4) 0.5284(4) 0.023(3) Uani 1 1 d . U . . .
H31O H -0.299998 0.435573 0.522595 0.028 Uiso 1 1 calc R U . . .
H31P H -0.291447 0.387830 0.531016 0.028 Uiso 1 1 calc R U . . .
C319 C 0.2331(6) 0.5845(4) 0.4678(4) 0.020(3) Uani 1 1 d . U . . .
H31Q H 0.212707 0.611289 0.467397 0.024 Uiso 1 1 calc R U . . .
H31R H 0.202287 0.563301 0.473117 0.024 Uiso 1 1 calc R U . . .
C320 C -0.2385(6) 0.4236(4) 0.5678(4) 0.026(3) Uani 1 1 d . U . . .
H32A H -0.207167 0.402741 0.572876 0.031 Uiso 1 1 calc R U . . .
H32B H -0.218057 0.450367 0.565334 0.031 Uiso 1 1 calc R U . . .
C321 C -0.5900(6) 0.4946(4) 0.4470(4) 0.018(3) Uani 1 1 d . U . . .
H321 H -0.596378 0.523176 0.448198 0.022 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.985(9) . ?
PT1 O1 1.997(9) . ?
PT1 N17 2.007(10) . ?
PT1 N13 2.015(10) . ?
PT2 O11 1.992(9) . ?
PT2 O7 1.996(9) . ?
PT2 N9 2.028(10) . ?
PT2 N56 2.034(10) . ?
PT3 O8 1.991(9) . ?
PT3 O10 1.992(8) . ?
PT3 N34 1.996(10) . ?
PT3 N21 2.009(10) . ?
PT4 O22 1.986(9) . ?
PT4 O16 1.988(8) . ?
PT4 N26 2.027(10) . ?
PT4 N27 2.028(10) . ?
PT5 O4 1.993(9) . ?
PT5 O3 2.002(9) . ?
PT5 N35 2.016(10) . ?
PT5 N20 2.018(11) . ?
PT6 O5 1.986(8) . ?
PT6 O6 1.990(9) . ?
PT6 N19 2.011(10) . ?
PT6 N29 2.032(10) . ?
PT7 O12 1.985(9) . ?
PT7 O15 1.994(8) . ?
PT7 N18 2.012(11) . ?
PT7 N59 2.028(10) . ?
PT8 O24 1.997(9) . ?
PT8 O79 2.004(9) . ?
PT8 N58 2.010(11) . ?
PT8 N54 2.022(10) . ?
O1 C53 1.305(14) . ?
O2 C43 1.326(14) . ?
O3 C150 1.322(15) . ?
O4 C68 1.306(14) . ?
O5 C98 1.308(14) . ?
O6 C36 1.318(14) . ?
O7 C161 1.330(15) . ?
O8 C42 1.318(15) . ?
O10 C40 1.334(15) . ?
O11 C81 1.321(15) . ?
O12 C136 1.284(14) . ?
O15 C86 1.348(15) . ?
O16 C122 1.320(14) . ?
O22 C146 1.313(14) . ?
O24 C174 1.306(16) . ?
O79 C61 1.315(16) . ?
N9 C100 1.277(16) . ?
N9 C226 1.458(16) . ?
N13 C25 1.286(15) . ?
N13 C55 1.497(16) . ?
N17 C49 1.266(16) . ?
N17 C73 1.495(16) . ?
N18 C230 1.314(16) . ?
N18 C156 1.468(16) . ?
N19 C180 1.296(16) . ?
N19 C67 1.491(16) . ?
N20 C90 1.263(16) . ?
N20 C120 1.488(16) . ?
N21 C153 1.307(16) . ?
N21 C143 1.500(16) . ?
N26 C135 1.290(16) . ?
N26 C204 1.486(16) . ?
N27 C91 1.294(16) . ?
N27 C181 1.494(16) . ?
N29 C93 1.257(15) . ?
N29 C113 1.480(15) . ?
N34 C145 1.296(16) . ?
N34 C133 1.488(16) . ?
N35 C178 1.293(16) . ?
N35 C38 1.512(16) . ?
N54 C270 1.294(17) . ?
N54 C256 1.488(16) . ?
N56 C57 1.278(16) . ?
N56 C134 1.496(15) . ?
N58 C227 1.255(15) . ?
N58 C280 1.516(16) . ?
N59 C207 1.309(15) . ?
N59 C248 1.499(16) . ?
C14 C61 1.394(19) . ?
C14 C251 1.398(18) . ?
C14 H14 0.9500 . ?
C25 C76 1.472(18) . ?
C25 H25 0.9500 . ?
C28 C249 1.348(18) . ?
C28 C123 1.456(18) . ?
C28 H28 0.9500 . ?
C30 C172 1.508(18) . ?
C30 C266 1.544(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C41 1.392(17) . ?
C31 C43 1.396(17) . ?
C31 C49 1.443(17) . ?
C32 C84 1.403(17) . ?
C32 C53 1.405(18) . ?
C32 H32 0.9500 . ?
C33 C234 1.367(18) . ?
C33 C39 1.410(17) . ?
C33 H33 0.9500 . ?
C36 C47 1.389(17) . ?
C36 C119 1.418(17) . ?
C37 C83 1.386(18) . ?
C37 C43 1.413(18) . ?
C37 H37 0.9500 . ?
C38 C272 1.588(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C103 1.386(18) . ?
C39 C47 1.412(17) . ?
C40 C70 1.420(17) . ?
C40 C72 1.423(17) . ?
C41 C116 1.399(18) . ?
C41 H41 0.9500 . ?
C42 C64 1.389(18) . ?
C42 C141 1.409(17) . ?
C44 C242 1.519(18) . ?
C44 C246 1.543(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C173 1.363(18) . ?
C45 C238 1.405(18) . ?
C45 H45 0.9500 . ?
C46 C296 1.498(18) . ?
C46 C243 1.512(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 0.9500 . ?
C48 C52 1.389(18) . ?
C48 C106 1.422(18) . ?
C48 C74 1.430(19) . ?
C49 H49 0.9500 . ?
C50 C150 1.393(19) . ?
C50 C117 1.399(18) . ?
C50 H50 0.9500 . ?
C51 C82 1.510(17) . ?
C51 C147 1.546(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C68 1.375(18) . ?
C52 H52 0.9500 . ?
C53 C76 1.427(17) . ?
C55 C194 1.489(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 C107 1.448(18) . ?
C57 H57 0.9500 . ?
C60 C78 1.354(18) . ?
C60 C149 1.437(18) . ?
C60 H60 0.9500 . ?
C61 C278 1.431(18) . ?
C62 C214 1.525(17) . ?
C62 C97 1.529(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C283 1.420(17) . ?
C63 C70 1.427(18) . ?
C63 C203 1.440(16) . ?
C64 C71 1.415(18) . ?
C64 H64 0.9500 . ?
C65 C80 1.330(18) . ?
C65 C71 1.438(17) . ?
C65 H65 0.9500 . ?
C66 C130 1.361(17) . ?
C66 C137 1.409(17) . ?
C66 H66 0.9500 . ?
C67 C261 1.584(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C151 1.408(17) . ?
C69 C122 1.388(16) . ?
C69 C137 1.396(17) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C124 1.401(17) . ?
C72 C102 1.371(17) . ?
C72 C153 1.452(18) . ?
C73 C189 1.492(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C200 1.360(19) . ?
C74 H74 0.9500 . ?
C75 C232 1.523(18) . ?
C75 C183 1.529(18) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C165 1.391(17) . ?
C77 C88 1.374(18) . ?
C77 C84 1.409(17) . ?
C77 H77 0.9500 . ?
C78 C306 1.400(18) . ?
C78 H78 0.9500 . ?
C80 C186 1.403(17) . ?
C80 H80 0.9500 . ?
C81 C121 1.392(18) . ?
C81 C85 1.393(19) . ?
C82 C181 1.519(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C116 1.404(18) . ?
C83 C126 1.441(18) . ?
C84 C138 1.426(17) . ?
C85 C95 1.412(18) . ?
C85 H85 0.9500 . ?
C86 C108 1.350(16) . ?
C86 C193 1.447(16) . ?
C87 C197 1.352(17) . ?
C87 C171 1.447(17) . ?
C87 H87 0.9500 . ?
C88 C96 1.395(17) . ?
C88 H88 0.9500 . ?
C89 C321 1.375(18) . ?
C89 C162 1.401(18) . ?
C89 H89 0.9500 . ?
C90 C151 1.478(18) . ?
C90 H90 0.9500 . ?
C91 C169 1.440(17) . ?
C91 H91 0.9500 . ?
C92 C166 1.382(18) . ?
C92 C101 1.398(18) . ?
C92 H92 0.9500 . ?
C93 C119 1.438(17) . ?
C93 H93 0.9500 . ?
C94 C149 1.368(18) . ?
C94 C174 1.373(19) . ?
C94 H94 0.9500 . ?
C95 C201 1.389(19) . ?
C95 C144 1.428(17) . ?
C96 C112 1.357(18) . ?
C96 H96 0.9500 . ?
C97 C134 1.534(17) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C114 1.394(17) . ?
C98 C110 1.446(16) . ?
C99 C313 1.345(18) . ?
C99 C103 1.402(18) . ?
C99 H99 0.9500 . ?
C100 C121 1.442(18) . ?
C100 H100 0.9500 . ?
C101 C114 1.423(18) . ?
C101 C158 1.449(17) . ?
C102 C203 1.404(17) . ?
C102 H102 0.9500 . ?
C103 C142 1.405(17) . ?
C104 C109 1.519(18) . ?
C104 C256 1.550(19) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 C293 1.519(19) . ?
C105 C244 1.531(18) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C106 C219 1.399(18) . ?
C106 C159 1.415(18) . ?
C107 C237 1.418(17) . ?
C107 C161 1.419(18) . ?
C108 C196 1.411(18) . ?
C108 H108 0.9500 . ?
C109 C259 1.489(18) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 C229 1.396(17) . ?
C110 C180 1.422(18) . ?
C111 C285 1.391(18) . ?
C111 C251 1.415(19) . ?
C111 H111 0.9500 . ?
C112 C138 1.414(17) . ?
C112 H112 0.9500 . ?
C113 C264 1.508(19) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 H114 0.9500 . ?
C115 C184 1.482(17) . ?
C115 C233 1.514(18) . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C216 1.423(18) . ?
C117 C321 1.437(18) . ?
C117 C152 1.439(18) . ?
C118 C176 1.505(18) . ?
C118 C246 1.515(18) . ?
C118 H11E 0.9900 . ?
C118 H11F 0.9900 . ?
C119 C142 1.391(17) . ?
C120 C190 1.528(18) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C235 1.370(17) . ?
C122 C128 1.441(17) . ?
C123 C237 1.407(18) . ?
C123 C140 1.460(18) . ?
C124 C254 1.399(17) . ?
C124 C228 1.410(18) . ?
C125 C290 1.507(19) . ?
C125 C183 1.546(19) . ?
C125 H12C 0.9900 . ?
C125 H12D 0.9900 . ?
C126 C225 1.352(18) . ?
C126 H126 0.9500 . ?
C127 C171 1.399(17) . ?
C127 C146 1.409(17) . ?
C127 H127 0.9500 . ?
C128 C239 1.407(17) . ?
C128 C135 1.422(18) . ?
C129 C296 1.525(17) . ?
C129 C211 1.568(17) . ?
C129 H12E 0.9900 . ?
C129 H12F 0.9900 . ?
C130 C164 1.445(18) . ?
C130 H130 0.9500 . ?
C131 C163 1.379(18) . ?
C131 C307 1.422(18) . ?
C131 C208 1.437(17) . ?
C132 C175 1.351(17) . ?
C132 C140 1.402(18) . ?
C132 H132 0.9500 . ?
C133 C154 1.549(18) . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C134 H13C 0.9900 . ?
C134 H13D 0.9900 . ?
C135 H135 0.9500 . ?
C136 C209 1.420(17) . ?
C136 C300 1.431(17) . ?
C137 C267 1.443(18) . ?
C138 C165 1.401(17) . ?
C139 C168 1.365(18) . ?
C139 C268 1.433(17) . ?
C139 H139 0.9500 . ?
C140 C191 1.384(18) . ?
C141 C254 1.385(17) . ?
C141 C145 1.439(17) . ?
C142 H142 0.9500 . ?
C143 C291 1.495(18) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C144 C192 1.362(18) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C169 1.401(17) . ?
C147 C231 1.562(18) . ?
C147 H14C 0.9900 . ?
C147 H14D 0.9900 . ?
C148 C240 1.545(17) . ?
C148 C160 1.558(19) . ?
C148 H14E 0.9900 . ?
C148 H14F 0.9900 . ?
C149 C185 1.432(19) . ?
C150 C245 1.443(18) . ?
C151 C219 1.383(17) . ?
C152 C177 1.403(17) . ?
C152 C157 1.420(18) . ?
C153 H153 0.9500 . ?
C154 C294 1.481(18) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C155 C189 1.523(17) . ?
C155 C240 1.541(17) . ?
C155 H15C 0.9900 . ?
C155 H15D 0.9900 . ?
C156 C184 1.536(18) . ?
C156 H15E 0.9900 . ?
C156 H15F 0.9900 . ?
C157 C162 1.320(19) . ?
C157 H157 0.9500 . ?
C158 C229 1.386(18) . ?
C158 C206 1.440(18) . ?
C159 C257 1.355(19) . ?
C159 H159 0.9500 . ?
C160 C297 1.504(18) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 C191 1.393(19) . ?
C162 H162 0.9500 . ?
C163 C300 1.393(17) . ?
C163 H163 0.9500 . ?
C164 C170 1.301(18) . ?
C164 H164 0.9500 . ?
C165 H165 0.9500 . ?
C166 C218 1.431(19) . ?
C166 H166 0.9500 . ?
C167 C297 1.506(18) . ?
C167 C182 1.54(2) . ?
C167 H16C 0.9900 . ?
C167 H16D 0.9900 . ?
C168 C203 1.428(18) . ?
C168 H168 0.9500 . ?
C169 C210 1.396(17) . ?
C170 C267 1.442(18) . ?
C170 H170 0.9500 . ?
C171 C238 1.397(18) . ?
C172 C226 1.504(18) . ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C173 C197 1.420(17) . ?
C173 H173 0.9500 . ?
C174 C304 1.450(19) . ?
C175 C249 1.446(18) . ?
C175 H175 0.9500 . ?
C176 C220 1.509(18) . ?
C176 H17C 0.9900 . ?
C176 H17D 0.9900 . ?
C177 C245 1.400(18) . ?
C177 H177 0.9500 . ?
C178 C245 1.446(18) . ?
C178 H178 0.9500 . ?
C179 C309 1.525(18) . ?
C179 C298 1.543(19) . ?
C179 H17E 0.9900 . ?
C179 H17F 0.9900 . ?
C180 H180 0.9500 . ?
C181 H18A 0.9900 . ?
C181 H18B 0.9900 . ?
C182 C287 1.540(19) . ?
C182 H18C 0.9900 . ?
C182 H18D 0.9900 . ?
C183 H18E 0.9900 . ?
C183 H18F 0.9900 . ?
C184 H18G 0.9900 . ?
C184 H18H 0.9900 . ?
C185 C302 1.383(17) . ?
C185 C195 1.420(17) . ?
C186 C228 1.346(19) . ?
C186 H186 0.9500 . ?
C187 C216 1.334(19) . ?
C187 C225 1.425(18) . ?
C187 H187 0.9500 . ?
C188 C258 1.367(18) . ?
C188 C260 1.418(18) . ?
C188 H188 0.9500 . ?
C189 H18I 0.9900 . ?
C189 H18J 0.9900 . ?
C190 C277 1.506(18) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C191 H191 0.9500 . ?
C192 C213 1.367(18) . ?
C192 H192 0.9500 . ?
C193 C217 1.408(17) . ?
C193 C207 1.408(17) . ?
C194 C319 1.529(18) . ?
C194 H19C 0.9900 . ?
C194 H19D 0.9900 . ?
C195 C306 1.351(19) . ?
C195 H195 0.9500 . ?
C196 C223 1.430(17) . ?
C196 C282 1.431(17) . ?
C197 H197 0.9500 . ?
C198 C290 1.497(19) . ?
C198 C320 1.497(19) . ?
C198 H19E 0.9900 . ?
C198 H19F 0.9900 . ?
C199 C231 1.534(18) . ?
C199 C295 1.542(18) . ?
C199 H19G 0.9900 . ?
C199 H19H 0.9900 . ?
C200 C257 1.390(18) . ?
C200 H200 0.9500 . ?
C201 C235 1.394(18) . ?
C201 C215 1.406(18) . ?
C202 C255 1.374(19) . ?
C202 C205 1.433(19) . ?
C202 H202 0.9500 . ?
C204 C212 1.57(2) . ?
C204 H20A 0.9900 . ?
C204 H20B 0.9900 . ?
C205 C222 1.410(18) . ?
C205 C251 1.421(18) . ?
C206 C218 1.364(18) . ?
C206 H206 0.9500 . ?
C207 H207 0.9500 . ?
C208 C209 1.378(17) . ?
C208 C301 1.436(17) . ?
C209 H209 0.9500 . ?
C210 C238 1.411(17) . ?
C210 H210 0.9500 . ?
C211 C224 1.513(18) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 C252 1.502(18) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C215 1.373(18) . ?
C213 H213 0.9500 . ?
C214 C263 1.559(18) . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C282 1.407(16) . ?
C217 H217 0.9500 . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 C316 1.540(19) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 C299 1.528(18) . ?
C221 C263 1.552(18) . ?
C221 H22C 0.9900 . ?
C221 H22D 0.9900 . ?
C222 C278 1.382(18) . ?
C222 H222 0.9500 . ?
C223 C260 1.352(18) . ?
C223 H223 0.9500 . ?
C224 C253 1.536(18) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C225 H225 0.9500 . ?
C226 H22G 0.9900 . ?
C226 H22H 0.9900 . ?
C227 C304 1.434(18) . ?
C227 H227 0.9500 . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
C230 C300 1.436(18) . ?
C230 H230 0.9500 . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C312 1.496(18) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C298 1.516(18) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 C313 1.397(17) . ?
C234 H234 0.9500 . ?
C235 H235 0.9500 . ?
C236 C274 1.505(18) . ?
C236 C261 1.516(18) . ?
C236 H23G 0.9900 . ?
C236 H23H 0.9900 . ?
C237 H237 0.9500 . ?
C239 C267 1.395(18) . ?
C239 H239 0.9500 . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 C291 1.523(18) . ?
C241 C253 1.535(18) . ?
C241 H24C 0.9900 . ?
C241 H24D 0.9900 . ?
C242 C274 1.522(17) . ?
C242 H24E 0.9900 . ?
C242 H24F 0.9900 . ?
C243 C310 1.517(18) . ?
C243 H24G 0.9900 . ?
C243 H24H 0.9900 . ?
C244 C292 1.530(18) . ?
C244 H24I 0.9900 . ?
C244 H24J 0.9900 . ?
C246 H24K 0.9900 . ?
C246 H24L 0.9900 . ?
C247 C248 1.498(19) . ?
C247 C279 1.529(18) . ?
C247 H24M 0.9900 . ?
C247 H24N 0.9900 . ?
C248 H24O 0.9900 . ?
C248 H24P 0.9900 . ?
C249 H249 0.9500 . ?
C250 C314 1.494(18) . ?
C250 C281 1.496(18) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C252 C262 1.510(18) . ?
C252 H25C 0.9900 . ?
C252 H25D 0.9900 . ?
C253 H25E 0.9900 . ?
C253 H25F 0.9900 . ?
C254 H254 0.9500 . ?
C255 C285 1.432(18) . ?
C255 H255 0.9500 . ?
C256 H25G 0.9900 . ?
C256 H25H 0.9900 . ?
C257 H257 0.9500 . ?
C258 C282 1.431(17) . ?
C258 H258 0.9500 . ?
C259 C293 1.517(19) . ?
C259 H25I 0.9900 . ?
C259 H25J 0.9900 . ?
C260 H260 0.9500 . ?
C261 H26A 0.9900 . ?
C261 H26B 0.9900 . ?
C262 C284 1.512(18) . ?
C262 H26C 0.9900 . ?
C262 H26D 0.9900 . ?
C263 H26E 0.9900 . ?
C263 H26F 0.9900 . ?
C264 C305 1.524(19) . ?
C264 H26G 0.9900 . ?
C264 H26H 0.9900 . ?
C265 C309 1.530(18) . ?
C265 C311 1.540(18) . ?
C265 H26I 0.9900 . ?
C265 H26J 0.9900 . ?
C266 C271 1.527(18) . ?
C266 H26K 0.9900 . ?
C266 H26L 0.9900 . ?
C268 C283 1.378(17) . ?
C268 H268 0.9500 . ?
C269 C303 1.505(19) . ?
C269 C284 1.525(18) . ?
C269 H26O 0.9900 . ?
C269 H26P 0.9900 . ?
C270 C278 1.452(18) . ?
C270 H270 0.9500 . ?
C271 C286 1.513(18) . ?
C271 H27A 0.9900 . ?
C271 H27B 0.9900 . ?
C272 C318 1.509(18) . ?
C272 H27C 0.9900 . ?
C272 H27D 0.9900 . ?
C273 C289 1.492(19) . ?
C273 C311 1.516(19) . ?
C273 H27E 0.9900 . ?
C273 H27F 0.9900 . ?
C274 H27G 0.9900 . ?
C274 H27H 0.9900 . ?
C275 C276 1.491(18) . ?
C275 C314 1.520(18) . ?
C275 H27I 0.9900 . ?
C275 H27J 0.9900 . ?
C276 C292 1.543(18) . ?
C276 H27K 0.9900 . ?
C276 H27L 0.9900 . ?
C277 C312 1.488(17) . ?
C277 H27M 0.9900 . ?
C277 H27N 0.9900 . ?
C279 C289 1.517(18) . ?
C279 H27O 0.9900 . ?
C279 H27P 0.9900 . ?
C280 C281 1.542(18) . ?
C280 H28A 0.9900 . ?
C280 H28B 0.9900 . ?
C281 H28C 0.9900 . ?
C281 H28D 0.9900 . ?
C283 H283 0.9500 . ?
C284 H28E 0.9900 . ?
C284 H28F 0.9900 . ?
C285 H285 0.9500 . ?
C286 C317 1.501(18) . ?
C286 H28G 0.9900 . ?
C286 H28H 0.9900 . ?
C287 C315 1.544(19) . ?
C287 H28I 0.9900 . ?
C287 H28J 0.9900 . ?
C288 C301 1.346(18) . ?
C288 C308 1.392(18) . ?
C288 H288 0.9500 . ?
C289 H28K 0.9900 . ?
C289 H28L 0.9900 . ?
C290 H29A 0.9900 . ?
C290 H29B 0.9900 . ?
C291 H29C 0.9900 . ?
C291 H29D 0.9900 . ?
C292 H29E 0.9900 . ?
C292 H29F 0.9900 . ?
C293 H29G 0.9900 . ?
C293 H29H 0.9900 . ?
C294 C310 1.497(17) . ?
C294 H29I 0.9900 . ?
C294 H29J 0.9900 . ?
C295 C303 1.519(18) . ?
C295 H29K 0.9900 . ?
C295 H29L 0.9900 . ?
C296 H29M 0.9900 . ?
C296 H29N 0.9900 . ?
C297 H29O 0.9900 . ?
C297 H29P 0.9900 . ?
C298 H29Q 0.9900 . ?
C298 H29R 0.9900 . ?
C299 C317 1.521(18) . ?
C299 H29S 0.9900 . ?
C299 H29T 0.9900 . ?
C301 H301 0.9500 . ?
C302 C304 1.373(17) . ?
C302 H302 0.9500 . ?
C303 H30C 0.9900 . ?
C303 H30D 0.9900 . ?
C305 C316 1.534(18) . ?
C305 H30E 0.9900 . ?
C305 H30F 0.9900 . ?
C306 H306 0.9500 . ?
C307 C308 1.334(19) . ?
C307 H307 0.9500 . ?
C308 H308 0.9500 . ?
C309 H30G 0.9900 . ?
C309 H30H 0.9900 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H313 0.9500 . ?
C314 H31G 0.9900 . ?
C314 H31H 0.9900 . ?
C315 C319 1.535(18) . ?
C315 H31I 0.9900 . ?
C315 H31J 0.9900 . ?
C316 H31K 0.9900 . ?
C316 H31L 0.9900 . ?
C317 H31M 0.9900 . ?
C317 H31N 0.9900 . ?
C318 C320 1.502(18) . ?
C318 H31O 0.9900 . ?
C318 H31P 0.9900 . ?
C319 H31Q 0.9900 . ?
C319 H31R 0.9900 . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C321 H321 0.9500 . ?

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
O2 PT1 O1 173.8(3) . . ?
O2 PT1 N17 92.4(4) . . ?
O1 PT1 N17 87.5(4) . . ?
O2 PT1 N13 87.6(4) . . ?
O1 PT1 N13 93.2(4) . . ?
N17 PT1 N13 173.5(4) . . ?
O11 PT2 O7 172.2(4) . . ?
O11 PT2 N9 92.1(4) . . ?
O7 PT2 N9 87.3(4) . . ?
O11 PT2 N56 88.8(4) . . ?
O7 PT2 N56 92.6(4) . . ?
N9 PT2 N56 174.5(4) . . ?
O8 PT3 O10 174.0(4) . . ?
O8 PT3 N34 92.3(4) . . ?
O10 PT3 N34 86.8(4) . . ?
O8 PT3 N21 88.3(4) . . ?
O10 PT3 N21 93.3(4) . . ?
N34 PT3 N21 173.6(4) . . ?
O22 PT4 O16 174.3(4) . . ?
O22 PT4 N26 87.5(4) . . ?
O16 PT4 N26 92.5(4) . . ?
O22 PT4 N27 92.4(4) . . ?
O16 PT4 N27 88.2(4) . . ?
N26 PT4 N27 174.1(4) . . ?
O4 PT5 O3 174.4(4) . . ?
O4 PT5 N35 87.7(4) . . ?
O3 PT5 N35 93.5(4) . . ?
O4 PT5 N20 92.1(4) . . ?
O3 PT5 N20 87.3(4) . . ?
N35 PT5 N20 173.7(4) . . ?
O5 PT6 O6 173.6(4) . . ?
O5 PT6 N19 92.6(4) . . ?
O6 PT6 N19 87.3(4) . . ?
O5 PT6 N29 88.0(4) . . ?
O6 PT6 N29 92.8(4) . . ?
N19 PT6 N29 173.7(4) . . ?
O12 PT7 O15 173.4(4) . . ?
O12 PT7 N18 92.1(4) . . ?
O15 PT7 N18 87.1(4) . . ?
O12 PT7 N59 88.4(4) . . ?
O15 PT7 N59 93.2(4) . . ?
N18 PT7 N59 173.9(4) . . ?
O24 PT8 O79 174.2(4) . . ?
O24 PT8 N58 92.0(4) . . ?
O79 PT8 N58 88.2(4) . . ?
O24 PT8 N54 87.5(4) . . ?
O79 PT8 N54 93.0(4) . . ?
N58 PT8 N54 173.8(4) . . ?
C53 O1 PT1 126.0(9) . . ?
C43 O2 PT1 126.7(8) . . ?
C150 O3 PT5 126.1(9) . . ?
C68 O4 PT5 127.7(9) . . ?
C98 O5 PT6 127.3(8) . . ?
C36 O6 PT6 126.8(8) . . ?
C161 O7 PT2 127.0(9) . . ?
C42 O8 PT3 126.4(8) . . ?
C40 O10 PT3 125.3(8) . . ?
C81 O11 PT2 127.8(9) . . ?
C136 O12 PT7 127.8(9) . . ?
C86 O15 PT7 127.7(8) . . ?
C122 O16 PT4 127.7(8) . . ?
C146 O22 PT4 127.1(8) . . ?
C174 O24 PT8 128.0(9) . . ?
C61 O79 PT8 127.3(9) . . ?
C100 N9 C226 117.5(11) . . ?
C100 N9 PT2 122.6(10) . . ?
C226 N9 PT2 119.5(8) . . ?
C25 N13 C55 115.8(11) . . ?
C25 N13 PT1 124.2(9) . . ?
C55 N13 PT1 119.4(8) . . ?
C49 N17 C73 116.3(11) . . ?
C49 N17 PT1 124.4(10) . . ?
C73 N17 PT1 119.2(8) . . ?
C230 N18 C156 115.2(11) . . ?
C230 N18 PT7 124.5(9) . . ?
C156 N18 PT7 120.1(8) . . ?
C180 N19 C67 115.6(11) . . ?
C180 N19 PT6 123.4(10) . . ?
C67 N19 PT6 121.0(8) . . ?
C90 N20 C120 115.7(12) . . ?
C90 N20 PT5 124.4(10) . . ?
C120 N20 PT5 119.7(9) . . ?
C153 N21 C143 114.1(11) . . ?
C153 N21 PT3 124.4(9) . . ?
C143 N21 PT3 121.4(9) . . ?
C135 N26 C204 116.4(11) . . ?
C135 N26 PT4 123.7(10) . . ?
C204 N26 PT4 119.3(8) . . ?
C91 N27 C181 116.9(11) . . ?
C91 N27 PT4 123.8(10) . . ?
C181 N27 PT4 119.2(8) . . ?
C93 N29 C113 118.9(11) . . ?
C93 N29 PT6 121.9(9) . . ?
C113 N29 PT6 119.0(8) . . ?
C145 N34 C133 115.2(11) . . ?
C145 N34 PT3 124.4(9) . . ?
C133 N34 PT3 119.7(8) . . ?
C178 N35 C38 113.9(11) . . ?
C178 N35 PT5 124.5(10) . . ?
C38 N35 PT5 121.4(8) . . ?
C270 N54 C256 114.9(11) . . ?
C270 N54 PT8 123.4(10) . . ?
C256 N54 PT8 121.5(8) . . ?
C57 N56 C134 116.1(11) . . ?
C57 N56 PT2 124.5(9) . . ?
C134 N56 PT2 119.2(8) . . ?
C227 N58 C280 115.5(11) . . ?
C227 N58 PT8 124.4(10) . . ?
C280 N58 PT8 119.3(8) . . ?
C207 N59 C248 117.1(11) . . ?
C207 N59 PT7 123.5(9) . . ?
C248 N59 PT7 119.1(8) . . ?
C61 C14 C251 120.6(14) . . ?
C61 C14 H14 119.7 . . ?
C251 C14 H14 119.7 . . ?
N13 C25 C76 127.6(13) . . ?
N13 C25 H25 116.2 . . ?
C76 C25 H25 116.2 . . ?
C249 C28 C123 119.1(14) . . ?
C249 C28 H28 120.5 . . ?
C123 C28 H28 120.5 . . ?
C172 C30 C266 113.5(11) . . ?
C172 C30 H30A 108.9 . . ?
C266 C30 H30A 108.9 . . ?
C172 C30 H30B 108.9 . . ?
C266 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C41 C31 C43 117.8(12) . . ?
C41 C31 C49 117.6(12) . . ?
C43 C31 C49 124.6(12) . . ?
C84 C32 C53 122.8(13) . . ?
C84 C32 H32 118.6 . . ?
C53 C32 H32 118.6 . . ?
C234 C33 C39 122.8(14) . . ?
C234 C33 H33 118.6 . . ?
C39 C33 H33 118.6 . . ?
O6 C36 C47 117.9(12) . . ?
O6 C36 C119 124.5(12) . . ?
C47 C36 C119 117.6(12) . . ?
C83 C37 C43 121.1(13) . . ?
C83 C37 H37 119.4 . . ?
C43 C37 H37 119.4 . . ?
N35 C38 C272 109.8(11) . . ?
N35 C38 H38A 109.7 . . ?
C272 C38 H38A 109.7 . . ?
N35 C38 H38B 109.7 . . ?
C272 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C103 C39 C33 117.0(13) . . ?
C103 C39 C47 119.1(12) . . ?
C33 C39 C47 123.9(13) . . ?
O10 C40 C70 114.7(12) . . ?
O10 C40 C72 126.2(12) . . ?
C70 C40 C72 119.1(13) . . ?
C31 C41 C116 124.3(13) . . ?
C31 C41 H41 117.8 . . ?
C116 C41 H41 117.8 . . ?
O8 C42 C64 116.3(12) . . ?
O8 C42 C141 125.5(12) . . ?
C64 C42 C141 118.2(13) . . ?
O2 C43 C31 124.1(12) . . ?
O2 C43 C37 116.5(12) . . ?
C31 C43 C37 119.3(12) . . ?
C242 C44 C246 115.3(11) . . ?
C242 C44 H44A 108.4 . . ?
C246 C44 H44A 108.4 . . ?
C242 C44 H44B 108.4 . . ?
C246 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C173 C45 C238 120.7(13) . . ?
C173 C45 H45 119.6 . . ?
C238 C45 H45 119.6 . . ?
C296 C46 C243 114.8(11) . . ?
C296 C46 H46A 108.6 . . ?
C243 C46 H46A 108.6 . . ?
C296 C46 H46B 108.6 . . ?
C243 C46 H46B 108.6 . . ?
H46A C46 H46B 107.5 . . ?
C36 C47 C39 123.3(13) . . ?
C36 C47 H47 118.4 . . ?
C39 C47 H47 118.4 . . ?
C52 C48 C106 117.9(13) . . ?
C52 C48 C74 124.5(14) . . ?
C106 C48 C74 117.6(13) . . ?
N17 C49 C31 127.8(13) . . ?
N17 C49 H49 116.1 . . ?
C31 C49 H49 116.1 . . ?
C150 C50 C117 122.9(14) . . ?
C150 C50 H50 118.6 . . ?
C117 C50 H50 118.6 . . ?
C82 C51 C147 112.5(11) . . ?
C82 C51 H51A 109.1 . . ?
C147 C51 H51A 109.1 . . ?
C82 C51 H51B 109.1 . . ?
C147 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C68 C52 C48 124.6(14) . . ?
C68 C52 H52 117.7 . . ?
C48 C52 H52 117.7 . . ?
O1 C53 C32 117.6(13) . . ?
O1 C53 C76 126.3(12) . . ?
C32 C53 C76 116.1(12) . . ?
C194 C55 N13 111.2(11) . . ?
C194 C55 H55A 109.4 . . ?
N13 C55 H55A 109.4 . . ?
C194 C55 H55B 109.4 . . ?
N13 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N56 C57 C107 126.4(13) . . ?
N56 C57 H57 116.8 . . ?
C107 C57 H57 116.8 . . ?
C78 C60 C149 122.5(14) . . ?
C78 C60 H60 118.7 . . ?
C149 C60 H60 118.7 . . ?
O79 C61 C14 117.4(13) . . ?
O79 C61 C278 123.3(12) . . ?
C14 C61 C278 119.3(13) . . ?
C214 C62 C97 112.4(11) . . ?
C214 C62 H62A 109.1 . . ?
C97 C62 H62A 109.1 . . ?
C214 C62 H62B 109.1 . . ?
C97 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C283 C63 C70 120.9(12) . . ?
C283 C63 C203 118.8(13) . . ?
C70 C63 C203 120.2(12) . . ?
C42 C64 C71 122.6(14) . . ?
C42 C64 H64 118.7 . . ?
C71 C64 H64 118.7 . . ?
C80 C65 C71 121.8(13) . . ?
C80 C65 H65 119.1 . . ?
C71 C65 H65 119.1 . . ?
C130 C66 C137 122.0(13) . . ?
C130 C66 H66 119.0 . . ?
C137 C66 H66 119.0 . . ?
N19 C67 C261 111.4(11) . . ?
N19 C67 H67A 109.3 . . ?
C261 C67 H67A 109.3 . . ?
N19 C67 H67B 109.3 . . ?
C261 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
O4 C68 C52 118.9(13) . . ?
O4 C68 C151 124.5(12) . . ?
C52 C68 C151 116.5(13) . . ?
C122 C69 C137 122.3(13) . . ?
C122 C69 H69 118.9 . . ?
C137 C69 H69 118.9 . . ?
C40 C70 C63 119.4(14) . . ?
C40 C70 H70 120.3 . . ?
C63 C70 H70 120.3 . . ?
C124 C71 C64 118.5(12) . . ?
C124 C71 C65 117.1(12) . . ?
C64 C71 C65 124.4(13) . . ?
C102 C72 C40 121.1(13) . . ?
C102 C72 C153 115.8(12) . . ?
C40 C72 C153 122.9(12) . . ?
C189 C73 N17 112.8(10) . . ?
C189 C73 H73A 109.0 . . ?
N17 C73 H73A 109.0 . . ?
C189 C73 H73B 109.0 . . ?
N17 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C200 C74 C48 120.4(14) . . ?
C200 C74 H74 119.8 . . ?
C48 C74 H74 119.8 . . ?
C232 C75 C183 114.6(11) . . ?
C232 C75 H75A 108.6 . . ?
C183 C75 H75A 108.6 . . ?
C232 C75 H75B 108.6 . . ?
C183 C75 H75B 108.6 . . ?
H75A C75 H75B 107.6 . . ?
C165 C76 C53 121.9(12) . . ?
C165 C76 C25 115.3(12) . . ?
C53 C76 C25 122.7(12) . . ?
C88 C77 C84 120.7(14) . . ?
C88 C77 H77 119.6 . . ?
C84 C77 H77 119.6 . . ?
C60 C78 C306 121.0(14) . . ?
C60 C78 H78 119.5 . . ?
C306 C78 H78 119.5 . . ?
C65 C80 C186 121.0(14) . . ?
C65 C80 H80 119.5 . . ?
C186 C80 H80 119.5 . . ?
O11 C81 C121 123.9(13) . . ?
O11 C81 C85 117.1(13) . . ?
C121 C81 C85 119.0(13) . . ?
C51 C82 C181 118.6(11) . . ?
C51 C82 H82A 107.7 . . ?
C181 C82 H82A 107.7 . . ?
C51 C82 H82B 107.7 . . ?
C181 C82 H82B 107.7 . . ?
H82A C82 H82B 107.1 . . ?
C37 C83 C116 120.8(13) . . ?
C37 C83 C126 121.3(13) . . ?
C116 C83 C126 117.9(13) . . ?
C32 C84 C77 122.4(13) . . ?
C32 C84 C138 119.8(12) . . ?
C77 C84 C138 117.7(12) . . ?
C81 C85 C95 121.2(14) . . ?
C81 C85 H85 119.4 . . ?
C95 C85 H85 119.4 . . ?
O15 C86 C108 119.2(12) . . ?
O15 C86 C193 120.7(11) . . ?
C108 C86 C193 120.1(13) . . ?
C197 C87 C171 121.2(13) . . ?
C197 C87 H87 119.4 . . ?
C171 C87 H87 119.4 . . ?
C77 C88 C96 121.0(13) . . ?
C77 C88 H88 119.5 . . ?
C96 C88 H88 119.5 . . ?
C321 C89 C162 121.8(14) . . ?
C321 C89 H89 119.1 . . ?
C162 C89 H89 119.1 . . ?
N20 C90 C151 128.0(13) . . ?
N20 C90 H90 116.0 . . ?
C151 C90 H90 116.0 . . ?
N27 C91 C169 127.0(13) . . ?
N27 C91 H91 116.5 . . ?
C169 C91 H91 116.5 . . ?
C166 C92 C101 119.2(13) . . ?
C166 C92 H92 120.4 . . ?
C101 C92 H92 120.4 . . ?
N29 C93 C119 131.2(13) . . ?
N29 C93 H93 114.4 . . ?
C119 C93 H93 114.4 . . ?
C149 C94 C174 124.2(14) . . ?
C149 C94 H94 117.9 . . ?
C174 C94 H94 117.9 . . ?
C201 C95 C85 119.9(13) . . ?
C201 C95 C144 118.9(13) . . ?
C85 C95 C144 121.1(13) . . ?
C112 C96 C88 120.0(13) . . ?
C112 C96 H96 120.0 . . ?
C88 C96 H96 120.0 . . ?
C62 C97 C134 118.7(11) . . ?
C62 C97 H97A 107.6 . . ?
C134 C97 H97A 107.6 . . ?
C62 C97 H97B 107.6 . . ?
C134 C97 H97B 107.6 . . ?
H97A C97 H97B 107.1 . . ?
O5 C98 C114 117.8(12) . . ?
O5 C98 C110 124.0(12) . . ?
C114 C98 C110 118.2(12) . . ?
C313 C99 C103 121.5(14) . . ?
C313 C99 H99 119.3 . . ?
C103 C99 H99 119.3 . . ?
N9 C100 C121 129.6(13) . . ?
N9 C100 H100 115.2 . . ?
C121 C100 H100 115.2 . . ?
C92 C101 C114 122.5(13) . . ?
C92 C101 C158 119.7(13) . . ?
C114 C101 C158 117.7(12) . . ?
C72 C102 C203 122.0(13) . . ?
C72 C102 H102 119.0 . . ?
C203 C102 H102 119.0 . . ?
C39 C103 C99 120.0(12) . . ?
C39 C103 C142 117.8(12) . . ?
C99 C103 C142 122.2(13) . . ?
C109 C104 C256 115.9(11) . . ?
C109 C104 H10A 108.3 . . ?
C256 C104 H10A 108.3 . . ?
C109 C104 H10B 108.3 . . ?
C256 C104 H10B 108.3 . . ?
H10A C104 H10B 107.4 . . ?
C293 C105 C244 115.4(12) . . ?
C293 C105 H10C 108.4 . . ?
C244 C105 H10C 108.4 . . ?
C293 C105 H10D 108.4 . . ?
C244 C105 H10D 108.4 . . ?
H10C C105 H10D 107.5 . . ?
C219 C106 C159 122.4(13) . . ?
C219 C106 C48 118.4(12) . . ?
C159 C106 C48 119.1(13) . . ?
C237 C107 C161 118.8(12) . . ?
C237 C107 C57 114.4(12) . . ?
C161 C107 C57 126.2(12) . . ?
C86 C108 C196 123.1(14) . . ?
C86 C108 H108 118.5 . . ?
C196 C108 H108 118.5 . . ?
C259 C109 C104 109.5(12) . . ?
C259 C109 H10E 109.8 . . ?
C104 C109 H10E 109.8 . . ?
C259 C109 H10F 109.8 . . ?
C104 C109 H10F 109.8 . . ?
H10E C109 H10F 108.2 . . ?
C229 C110 C180 117.0(12) . . ?
C229 C110 C98 119.5(12) . . ?
C180 C110 C98 123.2(12) . . ?
C285 C111 C251 121.0(14) . . ?
C285 C111 H111 119.5 . . ?
C251 C111 H111 119.5 . . ?
C96 C112 C138 120.6(14) . . ?
C96 C112 H112 119.7 . . ?
C138 C112 H112 119.7 . . ?
N29 C113 C264 112.1(11) . . ?
N29 C113 H11A 109.2 . . ?
C264 C113 H11A 109.2 . . ?
N29 C113 H11B 109.2 . . ?
C264 C113 H11B 109.2 . . ?
H11A C113 H11B 107.9 . . ?
C98 C114 C101 122.6(13) . . ?
C98 C114 H114 118.7 . . ?
C101 C114 H114 118.7 . . ?
C184 C115 C233 110.6(12) . . ?
C184 C115 H11C 109.5 . . ?
C233 C115 H11C 109.5 . . ?
C184 C115 H11D 109.5 . . ?
C233 C115 H11D 109.5 . . ?
H11C C115 H11D 108.1 . . ?
C41 C116 C83 116.5(12) . . ?
C41 C116 C216 123.6(13) . . ?
C83 C116 C216 119.9(13) . . ?
C50 C117 C321 122.5(13) . . ?
C50 C117 C152 119.9(13) . . ?
C321 C117 C152 117.5(12) . . ?
C176 C118 C246 115.9(12) . . ?
C176 C118 H11E 108.3 . . ?
C246 C118 H11E 108.3 . . ?
C176 C118 H11F 108.3 . . ?
C246 C118 H11F 108.3 . . ?
H11E C118 H11F 107.4 . . ?
C142 C119 C36 118.5(12) . . ?
C142 C119 C93 118.8(12) . . ?
C36 C119 C93 122.7(12) . . ?
N20 C120 C190 113.6(11) . . ?
N20 C120 H12A 108.8 . . ?
C190 C120 H12A 108.8 . . ?
N20 C120 H12B 108.8 . . ?
C190 C120 H12B 108.8 . . ?
H12A C120 H12B 107.7 . . ?
C235 C121 C81 118.5(13) . . ?
C235 C121 C100 117.6(12) . . ?
C81 C121 C100 123.9(12) . . ?
O16 C122 C69 118.6(12) . . ?
O16 C122 C128 122.7(12) . . ?
C69 C122 C128 118.7(12) . . ?
C237 C123 C28 120.4(13) . . ?
C237 C123 C140 119.1(12) . . ?
C28 C123 C140 120.4(13) . . ?
C254 C124 C71 118.3(12) . . ?
C254 C124 C228 123.0(13) . . ?
C71 C124 C228 118.7(12) . . ?
C290 C125 C183 114.5(12) . . ?
C290 C125 H12C 108.6 . . ?
C183 C125 H12C 108.6 . . ?
C290 C125 H12D 108.6 . . ?
C183 C125 H12D 108.6 . . ?
H12C C125 H12D 107.6 . . ?
C225 C126 C83 120.9(14) . . ?
C225 C126 H126 119.6 . . ?
C83 C126 H126 119.6 . . ?
C171 C127 C146 122.0(13) . . ?
C171 C127 H127 119.0 . . ?
C146 C127 H127 119.0 . . ?
C239 C128 C135 115.3(12) . . ?
C239 C128 C122 119.1(12) . . ?
C135 C128 C122 125.0(12) . . ?
C296 C129 C211 113.9(11) . . ?
C296 C129 H12E 108.8 . . ?
C211 C129 H12E 108.8 . . ?
C296 C129 H12F 108.8 . . ?
C211 C129 H12F 108.8 . . ?
H12E C129 H12F 107.7 . . ?
C66 C130 C164 119.4(13) . . ?
C66 C130 H130 120.3 . . ?
C164 C130 H130 120.3 . . ?
C163 C131 C307 124.6(13) . . ?
C163 C131 C208 118.4(12) . . ?
C307 C131 C208 116.9(13) . . ?
C175 C132 C140 122.8(14) . . ?
C175 C132 H132 118.6 . . ?
C140 C132 H132 118.6 . . ?
N34 C133 C154 112.2(10) . . ?
N34 C133 H13A 109.2 . . ?
C154 C133 H13A 109.2 . . ?
N34 C133 H13B 109.2 . . ?
C154 C133 H13B 109.2 . . ?
H13A C133 H13B 107.9 . . ?
N56 C134 C97 112.4(10) . . ?
N56 C134 H13C 109.1 . . ?
C97 C134 H13C 109.1 . . ?
N56 C134 H13D 109.1 . . ?
C97 C134 H13D 109.1 . . ?
H13C C134 H13D 107.8 . . ?
N26 C135 C128 127.8(13) . . ?
N26 C135 H135 116.1 . . ?
C128 C135 H135 116.1 . . ?
O12 C136 C209 119.3(12) . . ?
O12 C136 C300 124.9(12) . . ?
C209 C136 C300 115.8(12) . . ?
C69 C137 C66 122.9(13) . . ?
C69 C137 C267 119.5(12) . . ?
C66 C137 C267 117.5(12) . . ?
C165 C138 C112 122.2(13) . . ?
C165 C138 C84 118.0(12) . . ?
C112 C138 C84 119.8(13) . . ?
C168 C139 C268 119.7(13) . . ?
C168 C139 H139 120.1 . . ?
C268 C139 H139 120.1 . . ?
C191 C140 C132 125.1(13) . . ?
C191 C140 C123 118.4(13) . . ?
C132 C140 C123 116.5(13) . . ?
C254 C141 C42 119.1(12) . . ?
C254 C141 C145 117.9(12) . . ?
C42 C141 C145 122.7(12) . . ?
C119 C142 C103 123.7(13) . . ?
C119 C142 H142 118.2 . . ?
C103 C142 H142 118.2 . . ?
C291 C143 N21 112.0(11) . . ?
C291 C143 H14A 109.2 . . ?
N21 C143 H14A 109.2 . . ?
C291 C143 H14B 109.2 . . ?
N21 C143 H14B 109.2 . . ?
H14A C143 H14B 107.9 . . ?
C192 C144 C95 120.5(13) . . ?
C192 C144 H144 119.7 . . ?
C95 C144 H144 119.7 . . ?
N34 C145 C141 127.9(12) . . ?
N34 C145 H145 116.0 . . ?
C141 C145 H145 116.0 . . ?
O22 C146 C169 124.4(12) . . ?
O22 C146 C127 117.4(12) . . ?
C169 C146 C127 118.2(13) . . ?
C51 C147 C231 116.1(12) . . ?
C51 C147 H14C 108.3 . . ?
C231 C147 H14C 108.3 . . ?
C51 C147 H14D 108.3 . . ?
C231 C147 H14D 108.3 . . ?
H14C C147 H14D 107.4 . . ?
C240 C148 C160 115.8(11) . . ?
C240 C148 H14E 108.3 . . ?
C160 C148 H14E 108.3 . . ?
C240 C148 H14F 108.3 . . ?
C160 C148 H14F 108.3 . . ?
H14E C148 H14F 107.4 . . ?
C94 C149 C185 118.7(12) . . ?
C94 C149 C60 125.3(13) . . ?
C185 C149 C60 116.0(12) . . ?
O3 C150 C50 118.5(13) . . ?
O3 C150 C245 123.9(13) . . ?
C50 C150 C245 117.5(13) . . ?
C219 C151 C68 121.2(13) . . ?
C219 C151 C90 115.6(12) . . ?
C68 C151 C90 123.2(12) . . ?
C177 C152 C157 123.8(13) . . ?
C177 C152 C117 117.3(12) . . ?
C157 C152 C117 118.9(13) . . ?
N21 C153 C72 127.5(13) . . ?
N21 C153 H153 116.3 . . ?
C72 C153 H153 116.3 . . ?
C294 C154 C133 115.7(11) . . ?
C294 C154 H15A 108.4 . . ?
C133 C154 H15A 108.4 . . ?
C294 C154 H15B 108.4 . . ?
C133 C154 H15B 108.4 . . ?
H15A C154 H15B 107.4 . . ?
C189 C155 C240 112.1(11) . . ?
C189 C155 H15C 109.2 . . ?
C240 C155 H15C 109.2 . . ?
C189 C155 H15D 109.2 . . ?
C240 C155 H15D 109.2 . . ?
H15C C155 H15D 107.9 . . ?
N18 C156 C184 114.2(11) . . ?
N18 C156 H15E 108.7 . . ?
C184 C156 H15E 108.7 . . ?
N18 C156 H15F 108.7 . . ?
C184 C156 H15F 108.7 . . ?
H15E C156 H15F 107.6 . . ?
C162 C157 C152 122.1(14) . . ?
C162 C157 H157 118.9 . . ?
C152 C157 H157 118.9 . . ?
C229 C158 C206 121.0(13) . . ?
C229 C158 C101 119.3(13) . . ?
C206 C158 C101 119.5(13) . . ?
C257 C159 C106 121.6(14) . . ?
C257 C159 H159 119.2 . . ?
C106 C159 H159 119.2 . . ?
C297 C160 C148 114.6(12) . . ?
C297 C160 H16A 108.6 . . ?
C148 C160 H16A 108.6 . . ?
C297 C160 H16B 108.6 . . ?
C148 C160 H16B 108.6 . . ?
H16A C160 H16B 107.6 . . ?
O7 C161 C191 117.1(12) . . ?
O7 C161 C107 122.7(12) . . ?
C191 C161 C107 120.2(13) . . ?
C157 C162 C89 120.1(14) . . ?
C157 C162 H162 120.0 . . ?
C89 C162 H162 120.0 . . ?
C131 C163 C300 123.4(12) . . ?
C131 C163 H163 118.3 . . ?
C300 C163 H163 118.3 . . ?
C170 C164 C130 121.0(14) . . ?
C170 C164 H164 119.5 . . ?
C130 C164 H164 119.5 . . ?
C76 C165 C138 121.4(13) . . ?
C76 C165 H165 119.3 . . ?
C138 C165 H165 119.3 . . ?
C92 C166 C218 121.9(13) . . ?
C92 C166 H166 119.0 . . ?
C218 C166 H166 119.0 . . ?
C297 C167 C182 115.4(12) . . ?
C297 C167 H16C 108.4 . . ?
C182 C167 H16C 108.4 . . ?
C297 C167 H16D 108.4 . . ?
C182 C167 H16D 108.4 . . ?
H16C C167 H16D 107.5 . . ?
C139 C168 C203 120.7(14) . . ?
C139 C168 H168 119.6 . . ?
C203 C168 H168 119.6 . . ?
C210 C169 C146 119.5(12) . . ?
C210 C169 C91 115.2(12) . . ?
C146 C169 C91 125.2(12) . . ?
C164 C170 C267 121.6(14) . . ?
C164 C170 H170 119.2 . . ?
C267 C170 H170 119.2 . . ?
C238 C171 C127 119.7(12) . . ?
C238 C171 C87 117.5(12) . . ?
C127 C171 C87 122.8(13) . . ?
C226 C172 C30 115.1(11) . . ?
C226 C172 H17A 108.5 . . ?
C30 C172 H17A 108.5 . . ?
C226 C172 H17B 108.5 . . ?
C30 C172 H17B 108.5 . . ?
H17A C172 H17B 107.5 . . ?
C45 C173 C197 120.1(13) . . ?
C45 C173 H173 119.9 . . ?
C197 C173 H173 119.9 . . ?
O24 C174 C94 119.6(13) . . ?
O24 C174 C304 122.7(13) . . ?
C94 C174 C304 117.7(13) . . ?
C132 C175 C249 120.8(13) . . ?
C132 C175 H175 119.6 . . ?
C249 C175 H175 119.6 . . ?
C118 C176 C220 113.9(12) . . ?
C118 C176 H17C 108.8 . . ?
C220 C176 H17C 108.8 . . ?
C118 C176 H17D 108.8 . . ?
C220 C176 H17D 108.8 . . ?
H17C C176 H17D 107.7 . . ?
C245 C177 C152 122.6(13) . . ?
C245 C177 H177 118.7 . . ?
C152 C177 H177 118.7 . . ?
N35 C178 C245 126.5(13) . . ?
N35 C178 H178 116.8 . . ?
C245 C178 H178 116.8 . . ?
C309 C179 C298 114.7(12) . . ?
C309 C179 H17E 108.6 . . ?
C298 C179 H17E 108.6 . . ?
C309 C179 H17F 108.6 . . ?
C298 C179 H17F 108.6 . . ?
H17E C179 H17F 107.6 . . ?
N19 C180 C110 128.6(13) . . ?
N19 C180 H180 115.7 . . ?
C110 C180 H180 115.7 . . ?
N27 C181 C82 111.4(11) . . ?
N27 C181 H18A 109.3 . . ?
C82 C181 H18A 109.3 . . ?
N27 C181 H18B 109.3 . . ?
C82 C181 H18B 109.3 . . ?
H18A C181 H18B 108.0 . . ?
C167 C182 C287 113.7(12) . . ?
C167 C182 H18C 108.8 . . ?
C287 C182 H18C 108.8 . . ?
C167 C182 H18D 108.8 . . ?
C287 C182 H18D 108.8 . . ?
H18C C182 H18D 107.7 . . ?
C75 C183 C125 115.6(11) . . ?
C75 C183 H18E 108.4 . . ?
C125 C183 H18E 108.4 . . ?
C75 C183 H18F 108.4 . . ?
C125 C183 H18F 108.4 . . ?
H18E C183 H18F 107.4 . . ?
C115 C184 C156 115.2(11) . . ?
C115 C184 H18G 108.5 . . ?
C156 C184 H18G 108.5 . . ?
C115 C184 H18H 108.5 . . ?
C156 C184 H18H 108.5 . . ?
H18G C184 H18H 107.5 . . ?
C302 C185 C195 124.0(13) . . ?
C302 C185 C149 117.2(12) . . ?
C195 C185 C149 118.8(12) . . ?
C228 C186 C80 118.6(14) . . ?
C228 C186 H186 120.7 . . ?
C80 C186 H186 120.7 . . ?
C216 C187 C225 121.4(14) . . ?
C216 C187 H187 119.3 . . ?
C225 C187 H187 119.3 . . ?
C258 C188 C260 121.6(13) . . ?
C258 C188 H188 119.2 . . ?
C260 C188 H188 119.2 . . ?
C73 C189 C155 117.7(11) . . ?
C73 C189 H18I 107.9 . . ?
C155 C189 H18I 107.9 . . ?
C73 C189 H18J 107.9 . . ?
C155 C189 H18J 107.9 . . ?
H18I C189 H18J 107.2 . . ?
C277 C190 C120 117.2(11) . . ?
C277 C190 H19A 108.0 . . ?
C120 C190 H19A 108.0 . . ?
C277 C190 H19B 108.0 . . ?
C120 C190 H19B 108.0 . . ?
H19A C190 H19B 107.2 . . ?
C140 C191 C161 122.4(14) . . ?
C140 C191 H191 118.8 . . ?
C161 C191 H191 118.8 . . ?
C144 C192 C213 120.3(14) . . ?
C144 C192 H192 119.9 . . ?
C213 C192 H192 119.9 . . ?
C217 C193 C207 115.0(11) . . ?
C217 C193 C86 117.1(12) . . ?
C207 C193 C86 127.9(12) . . ?
C55 C194 C319 115.4(11) . . ?
C55 C194 H19C 108.4 . . ?
C319 C194 H19C 108.4 . . ?
C55 C194 H19D 108.4 . . ?
C319 C194 H19D 108.4 . . ?
H19C C194 H19D 107.5 . . ?
C306 C195 C185 123.1(13) . . ?
C306 C195 H195 118.5 . . ?
C185 C195 H195 118.5 . . ?
C108 C196 C223 123.5(12) . . ?
C108 C196 C282 118.8(12) . . ?
C223 C196 C282 117.7(12) . . ?
C87 C197 C173 120.0(13) . . ?
C87 C197 H197 120.0 . . ?
C173 C197 H197 120.0 . . ?
C290 C198 C320 112.2(12) . . ?
C290 C198 H19E 109.2 . . ?
C320 C198 H19E 109.2 . . ?
C290 C198 H19F 109.2 . . ?
C320 C198 H19F 109.2 . . ?
H19E C198 H19F 107.9 . . ?
C231 C199 C295 115.3(11) . . ?
C231 C199 H19G 108.5 . . ?
C295 C199 H19G 108.5 . . ?
C231 C199 H19H 108.5 . . ?
C295 C199 H19H 108.5 . . ?
H19G C199 H19H 107.5 . . ?
C74 C200 C257 121.9(14) . . ?
C74 C200 H200 119.1 . . ?
C257 C200 H200 119.1 . . ?
C95 C201 C235 116.8(13) . . ?
C95 C201 C215 118.7(13) . . ?
C235 C201 C215 124.4(13) . . ?
C255 C202 C205 119.3(14) . . ?
C255 C202 H202 120.3 . . ?
C205 C202 H202 120.3 . . ?
C102 C203 C168 122.5(12) . . ?
C102 C203 C63 118.2(12) . . ?
C168 C203 C63 119.3(13) . . ?
N26 C204 C212 112.1(11) . . ?
N26 C204 H20A 109.2 . . ?
C212 C204 H20A 109.2 . . ?
N26 C204 H20B 109.2 . . ?
C212 C204 H20B 109.2 . . ?
H20A C204 H20B 107.9 . . ?
C222 C205 C251 118.5(13) . . ?
C222 C205 C202 120.5(13) . . ?
C251 C205 C202 121.0(14) . . ?
C218 C206 C158 119.2(14) . . ?
C218 C206 H206 120.4 . . ?
C158 C206 H206 120.4 . . ?
N59 C207 C193 126.9(12) . . ?
N59 C207 H207 116.5 . . ?
C193 C207 H207 116.5 . . ?
C209 C208 C301 123.4(13) . . ?
C209 C208 C131 117.9(13) . . ?
C301 C208 C131 118.7(12) . . ?
C208 C209 C136 124.7(13) . . ?
C208 C209 H209 117.7 . . ?
C136 C209 H209 117.7 . . ?
C169 C210 C238 122.3(12) . . ?
C169 C210 H210 118.9 . . ?
C238 C210 H210 118.9 . . ?
C224 C211 C129 115.9(12) . . ?
C224 C211 H21C 108.3 . . ?
C129 C211 H21C 108.3 . . ?
C224 C211 H21D 108.3 . . ?
C129 C211 H21D 108.3 . . ?
H21C C211 H21D 107.4 . . ?
C252 C212 C204 114.4(11) . . ?
C252 C212 H21E 108.7 . . ?
C204 C212 H21E 108.7 . . ?
C252 C212 H21F 108.7 . . ?
C204 C212 H21F 108.7 . . ?
H21E C212 H21F 107.6 . . ?
C192 C213 C215 120.8(14) . . ?
C192 C213 H213 119.6 . . ?
C215 C213 H213 119.6 . . ?
C62 C214 C263 116.8(11) . . ?
C62 C214 H21G 108.1 . . ?
C263 C214 H21G 108.1 . . ?
C62 C214 H21H 108.1 . . ?
C263 C214 H21H 108.1 . . ?
H21G C214 H21H 107.3 . . ?
C213 C215 C201 120.7(13) . . ?
C213 C215 H215 119.6 . . ?
C201 C215 H215 119.6 . . ?
C187 C216 C116 120.2(14) . . ?
C187 C216 H216 119.9 . . ?
C116 C216 H216 119.9 . . ?
C282 C217 C193 123.3(12) . . ?
C282 C217 H217 118.4 . . ?
C193 C217 H217 118.4 . . ?
C206 C218 C166 120.4(13) . . ?
C206 C218 H218 119.8 . . ?
C166 C218 H218 119.8 . . ?
C151 C219 C106 121.3(13) . . ?
C151 C219 H219 119.4 . . ?
C106 C219 H219 119.4 . . ?
C176 C220 C316 112.6(12) . . ?
C176 C220 H22A 109.1 . . ?
C316 C220 H22A 109.1 . . ?
C176 C220 H22B 109.1 . . ?
C316 C220 H22B 109.1 . . ?
H22A C220 H22B 107.8 . . ?
C299 C221 C263 114.0(11) . . ?
C299 C221 H22C 108.8 . . ?
C263 C221 H22C 108.8 . . ?
C299 C221 H22D 108.8 . . ?
C263 C221 H22D 108.8 . . ?
H22C C221 H22D 107.7 . . ?
C278 C222 C205 121.3(13) . . ?
C278 C222 H222 119.4 . . ?
C205 C222 H222 119.4 . . ?
C260 C223 C196 121.2(14) . . ?
C260 C223 H223 119.4 . . ?
C196 C223 H223 119.4 . . ?
C211 C224 C253 113.7(11) . . ?
C211 C224 H22E 108.8 . . ?
C253 C224 H22E 108.8 . . ?
C211 C224 H22F 108.8 . . ?
C253 C224 H22F 108.8 . . ?
H22E C224 H22F 107.7 . . ?
C126 C225 C187 119.6(14) . . ?
C126 C225 H225 120.2 . . ?
C187 C225 H225 120.2 . . ?
N9 C226 C172 112.6(11) . . ?
N9 C226 H22G 109.1 . . ?
C172 C226 H22G 109.1 . . ?
N9 C226 H22H 109.1 . . ?
C172 C226 H22H 109.1 . . ?
H22G C226 H22H 107.8 . . ?
N58 C227 C304 128.7(13) . . ?
N58 C227 H227 115.7 . . ?
C304 C227 H227 115.7 . . ?
C186 C228 C124 122.8(13) . . ?
C186 C228 H228 118.6 . . ?
C124 C228 H228 118.6 . . ?
C158 C229 C110 122.4(13) . . ?
C158 C229 H229 118.8 . . ?
C110 C229 H229 118.8 . . ?
N18 C230 C300 126.4(13) . . ?
N18 C230 H230 116.8 . . ?
C300 C230 H230 116.8 . . ?
C199 C231 C147 113.9(11) . . ?
C199 C231 H23A 108.8 . . ?
C147 C231 H23A 108.8 . . ?
C199 C231 H23B 108.8 . . ?
C147 C231 H23B 108.8 . . ?
H23A C231 H23B 107.7 . . ?
C312 C232 C75 115.4(11) . . ?
C312 C232 H23C 108.4 . . ?
C75 C232 H23C 108.4 . . ?
C312 C232 H23D 108.4 . . ?
C75 C232 H23D 108.4 . . ?
H23C C232 H23D 107.5 . . ?
C115 C233 C298 115.3(12) . . ?
C115 C233 H23E 108.5 . . ?
C298 C233 H23E 108.5 . . ?
C115 C233 H23F 108.5 . . ?
C298 C233 H23F 108.5 . . ?
H23E C233 H23F 107.5 . . ?
C33 C234 C313 118.6(13) . . ?
C33 C234 H234 120.7 . . ?
C313 C234 H234 120.7 . . ?
C121 C235 C201 124.6(13) . . ?
C121 C235 H235 117.7 . . ?
C201 C235 H235 117.7 . . ?
C274 C236 C261 110.2(11) . . ?
C274 C236 H23G 109.6 . . ?
C261 C236 H23G 109.6 . . ?
C274 C236 H23H 109.6 . . ?
C261 C236 H23H 109.6 . . ?
H23G C236 H23H 108.1 . . ?
C123 C237 C107 121.0(13) . . ?
C123 C237 H237 119.5 . . ?
C107 C237 H237 119.5 . . ?
C171 C238 C45 120.5(12) . . ?
C171 C238 C210 118.1(12) . . ?
C45 C238 C210 121.3(12) . . ?
C267 C239 C128 122.1(13) . . ?
C267 C239 H239 118.9 . . ?
C128 C239 H239 118.9 . . ?
C155 C240 C148 116.8(11) . . ?
C155 C240 H24A 108.1 . . ?
C148 C240 H24A 108.1 . . ?
C155 C240 H24B 108.1 . . ?
C148 C240 H24B 108.1 . . ?
H24A C240 H24B 107.3 . . ?
C291 C241 C253 113.5(11) . . ?
C291 C241 H24C 108.9 . . ?
C253 C241 H24C 108.9 . . ?
C291 C241 H24D 108.9 . . ?
C253 C241 H24D 108.9 . . ?
H24C C241 H24D 107.7 . . ?
C44 C242 C274 116.7(11) . . ?
C44 C242 H24E 108.1 . . ?
C274 C242 H24E 108.1 . . ?
C44 C242 H24F 108.1 . . ?
C274 C242 H24F 108.1 . . ?
H24E C242 H24F 107.3 . . ?
C46 C243 C310 113.9(12) . . ?
C46 C243 H24G 108.8 . . ?
C310 C243 H24G 108.8 . . ?
C46 C243 H24H 108.8 . . ?
C310 C243 H24H 108.8 . . ?
H24G C243 H24H 107.7 . . ?
C292 C244 C105 114.4(11) . . ?
C292 C244 H24I 108.7 . . ?
C105 C244 H24I 108.7 . . ?
C292 C244 H24J 108.7 . . ?
C105 C244 H24J 108.7 . . ?
H24I C244 H24J 107.6 . . ?
C177 C245 C150 119.6(13) . . ?
C177 C245 C178 114.9(12) . . ?
C150 C245 C178 125.4(12) . . ?
C118 C246 C44 115.2(11) . . ?
C118 C246 H24K 108.5 . . ?
C44 C246 H24K 108.5 . . ?
C118 C246 H24L 108.5 . . ?
C44 C246 H24L 108.5 . . ?
H24K C246 H24L 107.5 . . ?
C248 C247 C279 116.9(11) . . ?
C248 C247 H24M 108.1 . . ?
C279 C247 H24M 108.1 . . ?
C248 C247 H24N 108.1 . . ?
C279 C247 H24N 108.1 . . ?
H24M C247 H24N 107.3 . . ?
C247 C248 N59 111.1(11) . . ?
C247 C248 H24O 109.4 . . ?
N59 C248 H24O 109.4 . . ?
C247 C248 H24P 109.4 . . ?
N59 C248 H24P 109.4 . . ?
H24O C248 H24P 108.0 . . ?
C28 C249 C175 120.5(13) . . ?
C28 C249 H249 119.8 . . ?
C175 C249 H249 119.8 . . ?
C314 C250 C281 110.0(12) . . ?
C314 C250 H25A 109.7 . . ?
C281 C250 H25A 109.7 . . ?
C314 C250 H25B 109.7 . . ?
C281 C250 H25B 109.7 . . ?
H25A C250 H25B 108.2 . . ?
C14 C251 C111 121.4(13) . . ?
C14 C251 C205 120.4(13) . . ?
C111 C251 C205 118.1(13) . . ?
C212 C252 C262 110.7(11) . . ?
C212 C252 H25C 109.5 . . ?
C262 C252 H25C 109.5 . . ?
C212 C252 H25D 109.5 . . ?
C262 C252 H25D 109.5 . . ?
H25C C252 H25D 108.1 . . ?
C241 C253 C224 116.5(11) . . ?
C241 C253 H25E 108.2 . . ?
C224 C253 H25E 108.2 . . ?
C241 C253 H25F 108.2 . . ?
C224 C253 H25F 108.2 . . ?
H25E C253 H25F 107.3 . . ?
C141 C254 C124 123.0(12) . . ?
C141 C254 H254 118.5 . . ?
C124 C254 H254 118.5 . . ?
C202 C255 C285 120.4(14) . . ?
C202 C255 H255 119.8 . . ?
C285 C255 H255 119.8 . . ?
N54 C256 C104 112.9(11) . . ?
N54 C256 H25G 109.0 . . ?
C104 C256 H25G 109.0 . . ?
N54 C256 H25H 109.0 . . ?
C104 C256 H25H 109.0 . . ?
H25G C256 H25H 107.8 . . ?
C159 C257 C200 119.3(14) . . ?
C159 C257 H257 120.3 . . ?
C200 C257 H257 120.3 . . ?
C188 C258 C282 118.7(13) . . ?
C188 C258 H258 120.7 . . ?
C282 C258 H258 120.7 . . ?
C109 C259 C293 114.5(12) . . ?
C109 C259 H25I 108.6 . . ?
C293 C259 H25I 108.6 . . ?
C109 C259 H25J 108.6 . . ?
C293 C259 H25J 108.6 . . ?
H25I C259 H25J 107.6 . . ?
C223 C260 C188 120.4(13) . . ?
C223 C260 H260 119.8 . . ?
C188 C260 H260 119.8 . . ?
C236 C261 C67 116.4(11) . . ?
C236 C261 H26A 108.2 . . ?
C67 C261 H26A 108.2 . . ?
C236 C261 H26B 108.2 . . ?
C67 C261 H26B 108.2 . . ?
H26A C261 H26B 107.3 . . ?
C252 C262 C284 113.6(12) . . ?
C252 C262 H26C 108.8 . . ?
C284 C262 H26C 108.8 . . ?
C252 C262 H26D 108.8 . . ?
C284 C262 H26D 108.8 . . ?
H26C C262 H26D 107.7 . . ?
C221 C263 C214 115.8(11) . . ?
C221 C263 H26E 108.3 . . ?
C214 C263 H26E 108.3 . . ?
C221 C263 H26F 108.3 . . ?
C214 C263 H26F 108.3 . . ?
H26E C263 H26F 107.4 . . ?
C113 C264 C305 116.1(12) . . ?
C113 C264 H26G 108.3 . . ?
C305 C264 H26G 108.3 . . ?
C113 C264 H26H 108.3 . . ?
C305 C264 H26H 108.3 . . ?
H26G C264 H26H 107.4 . . ?
C309 C265 C311 115.8(12) . . ?
C309 C265 H26I 108.3 . . ?
C311 C265 H26I 108.3 . . ?
C309 C265 H26J 108.3 . . ?
C311 C265 H26J 108.3 . . ?
H26I C265 H26J 107.4 . . ?
C271 C266 C30 115.4(12) . . ?
C271 C266 H26K 108.4 . . ?
C30 C266 H26K 108.4 . . ?
C271 C266 H26L 108.4 . . ?
C30 C266 H26L 108.4 . . ?
H26K C266 H26L 107.5 . . ?
C239 C267 C170 123.2(13) . . ?
C239 C267 C137 118.3(12) . . ?
C170 C267 C137 118.5(13) . . ?
C283 C268 C139 121.2(13) . . ?
C283 C268 H268 119.4 . . ?
C139 C268 H268 119.4 . . ?
C303 C269 C284 115.4(12) . . ?
C303 C269 H26O 108.4 . . ?
C284 C269 H26O 108.4 . . ?
C303 C269 H26P 108.4 . . ?
C284 C269 H26P 108.4 . . ?
H26O C269 H26P 107.5 . . ?
N54 C270 C278 127.9(14) . . ?
N54 C270 H270 116.0 . . ?
C278 C270 H270 116.0 . . ?
C286 C271 C266 113.7(13) . . ?
C286 C271 H27A 108.8 . . ?
C266 C271 H27A 108.8 . . ?
C286 C271 H27B 108.8 . . ?
C266 C271 H27B 108.8 . . ?
H27A C271 H27B 107.7 . . ?
C318 C272 C38 117.1(11) . . ?
C318 C272 H27C 108.0 . . ?
C38 C272 H27C 108.0 . . ?
C318 C272 H27D 108.0 . . ?
C38 C272 H27D 108.0 . . ?
H27C C272 H27D 107.3 . . ?
C289 C273 C311 114.1(12) . . ?
C289 C273 H27E 108.7 . . ?
C311 C273 H27E 108.7 . . ?
C289 C273 H27F 108.7 . . ?
C311 C273 H27F 108.7 . . ?
H27E C273 H27F 107.6 . . ?
C236 C274 C242 115.4(11) . . ?
C236 C274 H27G 108.4 . . ?
C242 C274 H27G 108.4 . . ?
C236 C274 H27H 108.4 . . ?
C242 C274 H27H 108.4 . . ?
H27G C274 H27H 107.5 . . ?
C276 C275 C314 112.0(12) . . ?
C276 C275 H27I 109.2 . . ?
C314 C275 H27I 109.2 . . ?
C276 C275 H27J 109.2 . . ?
C314 C275 H27J 109.2 . . ?
H27I C275 H27J 107.9 . . ?
C275 C276 C292 117.9(12) . . ?
C275 C276 H27K 107.8 . . ?
C292 C276 H27K 107.8 . . ?
C275 C276 H27L 107.8 . . ?
C292 C276 H27L 107.8 . . ?
H27K C276 H27L 107.2 . . ?
C312 C277 C190 111.1(12) . . ?
C312 C277 H27M 109.4 . . ?
C190 C277 H27M 109.4 . . ?
C312 C277 H27N 109.4 . . ?
C190 C277 H27N 109.4 . . ?
H27M C277 H27N 108.0 . . ?
C222 C278 C61 119.8(13) . . ?
C222 C278 C270 115.3(13) . . ?
C61 C278 C270 124.5(13) . . ?
C289 C279 C247 112.5(12) . . ?
C289 C279 H27O 109.1 . . ?
C247 C279 H27O 109.1 . . ?
C289 C279 H27P 109.1 . . ?
C247 C279 H27P 109.1 . . ?
H27O C279 H27P 107.8 . . ?
N58 C280 C281 112.5(11) . . ?
N58 C280 H28A 109.1 . . ?
C281 C280 H28A 109.1 . . ?
N58 C280 H28B 109.1 . . ?
C281 C280 H28B 109.1 . . ?
H28A C280 H28B 107.8 . . ?
C250 C281 C280 116.0(12) . . ?
C250 C281 H28C 108.3 . . ?
C280 C281 H28C 108.3 . . ?
C250 C281 H28D 108.3 . . ?
C280 C281 H28D 108.3 . . ?
H28C C281 H28D 107.4 . . ?
C217 C282 C258 121.9(12) . . ?
C217 C282 C196 117.7(12) . . ?
C258 C282 C196 120.4(12) . . ?
C268 C283 C63 120.1(13) . . ?
C268 C283 H283 119.9 . . ?
C63 C283 H283 119.9 . . ?
C262 C284 C269 114.9(12) . . ?
C262 C284 H28E 108.5 . . ?
C269 C284 H28E 108.5 . . ?
C262 C284 H28F 108.5 . . ?
C269 C284 H28F 108.5 . . ?
H28E C284 H28F 107.5 . . ?
C111 C285 C255 120.1(14) . . ?
C111 C285 H285 119.9 . . ?
C255 C285 H285 119.9 . . ?
C317 C286 C271 116.3(12) . . ?
C317 C286 H28G 108.2 . . ?
C271 C286 H28G 108.2 . . ?
C317 C286 H28H 108.2 . . ?
C271 C286 H28H 108.2 . . ?
H28G C286 H28H 107.4 . . ?
C182 C287 C315 116.0(12) . . ?
C182 C287 H28I 108.3 . . ?
C315 C287 H28I 108.3 . . ?
C182 C287 H28J 108.3 . . ?
C315 C287 H28J 108.3 . . ?
H28I C287 H28J 107.4 . . ?
C301 C288 C308 119.8(14) . . ?
C301 C288 H288 120.1 . . ?
C308 C288 H288 120.1 . . ?
C273 C289 C279 116.0(12) . . ?
C273 C289 H28K 108.3 . . ?
C279 C289 H28K 108.3 . . ?
C273 C289 H28L 108.3 . . ?
C279 C289 H28L 108.3 . . ?
H28K C289 H28L 107.4 . . ?
C198 C290 C125 116.3(12) . . ?
C198 C290 H29A 108.2 . . ?
C125 C290 H29A 108.2 . . ?
C198 C290 H29B 108.2 . . ?
C125 C290 H29B 108.2 . . ?
H29A C290 H29B 107.4 . . ?
C143 C291 C241 118.7(11) . . ?
C143 C291 H29C 107.6 . . ?
C241 C291 H29C 107.6 . . ?
C143 C291 H29D 107.6 . . ?
C241 C291 H29D 107.6 . . ?
H29C C291 H29D 107.1 . . ?
C244 C292 C276 112.6(11) . . ?
C244 C292 H29E 109.1 . . ?
C276 C292 H29E 109.1 . . ?
C244 C292 H29F 109.1 . . ?
C276 C292 H29F 109.1 . . ?
H29E C292 H29F 107.8 . . ?
C259 C293 C105 115.9(11) . . ?
C259 C293 H29G 108.3 . . ?
C105 C293 H29G 108.3 . . ?
C259 C293 H29H 108.3 . . ?
C105 C293 H29H 108.3 . . ?
H29G C293 H29H 107.4 . . ?
C154 C294 C310 112.1(12) . . ?
C154 C294 H29I 109.2 . . ?
C310 C294 H29I 109.2 . . ?
C154 C294 H29J 109.2 . . ?
C310 C294 H29J 109.2 . . ?
H29I C294 H29J 107.9 . . ?
C303 C295 C199 113.5(11) . . ?
C303 C295 H29K 108.9 . . ?
C199 C295 H29K 108.9 . . ?
C303 C295 H29L 108.9 . . ?
C199 C295 H29L 108.9 . . ?
H29K C295 H29L 107.7 . . ?
C46 C296 C129 115.0(11) . . ?
C46 C296 H29M 108.5 . . ?
C129 C296 H29M 108.5 . . ?
C46 C296 H29N 108.5 . . ?
C129 C296 H29N 108.5 . . ?
H29M C296 H29N 107.5 . . ?
C160 C297 C167 114.7(12) . . ?
C160 C297 H29O 108.6 . . ?
C167 C297 H29O 108.6 . . ?
C160 C297 H29P 108.6 . . ?
C167 C297 H29P 108.6 . . ?
H29O C297 H29P 107.6 . . ?
C233 C298 C179 116.7(11) . . ?
C233 C298 H29Q 108.1 . . ?
C179 C298 H29Q 108.1 . . ?
C233 C298 H29R 108.1 . . ?
C179 C298 H29R 108.1 . . ?
H29Q C298 H29R 107.3 . . ?
C317 C299 C221 113.6(11) . . ?
C317 C299 H29S 108.9 . . ?
C221 C299 H29S 108.9 . . ?
C317 C299 H29T 108.9 . . ?
C221 C299 H29T 108.9 . . ?
H29S C299 H29T 107.7 . . ?
C163 C300 C136 119.7(12) . . ?
C163 C300 C230 116.3(12) . . ?
C136 C300 C230 123.8(12) . . ?
C288 C301 C208 120.9(13) . . ?
C288 C301 H301 119.6 . . ?
C208 C301 H301 119.6 . . ?
C304 C302 C185 124.5(13) . . ?
C304 C302 H302 117.7 . . ?
C185 C302 H302 117.7 . . ?
C269 C303 C295 113.5(12) . . ?
C269 C303 H30C 108.9 . . ?
C295 C303 H30C 108.9 . . ?
C269 C303 H30D 108.9 . . ?
C295 C303 H30D 108.9 . . ?
H30C C303 H30D 107.7 . . ?
C302 C304 C227 118.7(13) . . ?
C302 C304 C174 117.5(13) . . ?
C227 C304 C174 123.7(12) . . ?
C264 C305 C316 111.6(12) . . ?
C264 C305 H30E 109.3 . . ?
C316 C305 H30E 109.3 . . ?
C264 C305 H30F 109.3 . . ?
C316 C305 H30F 109.3 . . ?
H30E C305 H30F 108.0 . . ?
C195 C306 C78 118.6(14) . . ?
C195 C306 H306 120.7 . . ?
C78 C306 H306 120.7 . . ?
C308 C307 C131 121.7(13) . . ?
C308 C307 H307 119.2 . . ?
C131 C307 H307 119.2 . . ?
C307 C308 C288 122.0(14) . . ?
C307 C308 H308 119.0 . . ?
C288 C308 H308 119.0 . . ?
C179 C309 C265 115.1(12) . . ?
C179 C309 H30G 108.5 . . ?
C265 C309 H30G 108.5 . . ?
C179 C309 H30H 108.5 . . ?
C265 C309 H30H 108.5 . . ?
H30G C309 H30H 107.5 . . ?
C294 C310 C243 113.1(11) . . ?
C294 C310 H31A 109.0 . . ?
C243 C310 H31A 109.0 . . ?
C294 C310 H31B 109.0 . . ?
C243 C310 H31B 109.0 . . ?
H31A C310 H31B 107.8 . . ?
C273 C311 C265 113.2(12) . . ?
C273 C311 H31C 108.9 . . ?
C265 C311 H31C 108.9 . . ?
C273 C311 H31D 108.9 . . ?
C265 C311 H31D 108.9 . . ?
H31C C311 H31D 107.7 . . ?
C277 C312 C232 115.0(12) . . ?
C277 C312 H31E 108.5 . . ?
C232 C312 H31E 108.5 . . ?
C277 C312 H31F 108.5 . . ?
C232 C312 H31F 108.5 . . ?
H31E C312 H31F 107.5 . . ?
C99 C313 C234 120.2(14) . . ?
C99 C313 H313 119.9 . . ?
C234 C313 H313 119.9 . . ?
C250 C314 C275 111.6(11) . . ?
C250 C314 H31G 109.3 . . ?
C275 C314 H31G 109.3 . . ?
C250 C314 H31H 109.3 . . ?
C275 C314 H31H 109.3 . . ?
H31G C314 H31H 108.0 . . ?
C319 C315 C287 114.8(12) . . ?
C319 C315 H31I 108.6 . . ?
C287 C315 H31I 108.6 . . ?
C319 C315 H31J 108.6 . . ?
C287 C315 H31J 108.6 . . ?
H31I C315 H31J 107.5 . . ?
C305 C316 C220 113.3(12) . . ?
C305 C316 H31K 108.9 . . ?
C220 C316 H31K 108.9 . . ?
C305 C316 H31L 108.9 . . ?
C220 C316 H31L 108.9 . . ?
H31K C316 H31L 107.7 . . ?
C286 C317 C299 115.7(12) . . ?
C286 C317 H31M 108.4 . . ?
C299 C317 H31M 108.4 . . ?
C286 C317 H31N 108.4 . . ?
C299 C317 H31N 108.4 . . ?
H31M C317 H31N 107.4 . . ?
C320 C318 C272 111.7(11) . . ?
C320 C318 H31O 109.3 . . ?
C272 C318 H31O 109.3 . . ?
C320 C318 H31P 109.3 . . ?
C272 C318 H31P 109.3 . . ?
H31O C318 H31P 107.9 . . ?
C194 C319 C315 111.3(11) . . ?
C194 C319 H31Q 109.4 . . ?
C315 C319 H31Q 109.4 . . ?
C194 C319 H31R 109.4 . . ?
C315 C319 H31R 109.4 . . ?
H31Q C319 H31R 108.0 . . ?
C198 C320 C318 112.8(12) . . ?
C198 C320 H32A 109.0 . . ?
C318 C320 H32A 109.0 . . ?
C198 C320 H32B 109.0 . . ?
C318 C320 H32B 109.0 . . ?
H32A C320 H32B 107.8 . . ?
C89 C321 C117 119.4(14) . . ?
C89 C321 H321 120.3 . . ?
C117 C321 H321 120.3 . . ?

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
C55 N13 C25 C76 173.3(12) . . . . ?
PT1 N13 C25 C76 1.6(19) . . . . ?
PT6 O6 C36 C47 -178.6(8) . . . . ?
PT6 O6 C36 C119 1.0(18) . . . . ?
C178 N35 C38 C272 -109.9(12) . . . . ?
PT5 N35 C38 C272 65.0(13) . . . . ?
C234 C33 C39 C103 -2(2) . . . . ?
C234 C33 C39 C47 -179.8(12) . . . . ?
PT3 O10 C40 C70 170.5(8) . . . . ?
PT3 O10 C40 C72 -7.8(19) . . . . ?
C43 C31 C41 C116 -5(2) . . . . ?
C49 C31 C41 C116 174.4(12) . . . . ?
PT3 O8 C42 C64 -173.7(9) . . . . ?
PT3 O8 C42 C141 5.0(19) . . . . ?
PT1 O2 C43 C31 3.2(18) . . . . ?
PT1 O2 C43 C37 178.9(9) . . . . ?
C41 C31 C43 O2 177.5(12) . . . . ?
C49 C31 C43 O2 -1(2) . . . . ?
C41 C31 C43 C37 2.0(19) . . . . ?
C49 C31 C43 C37 -177.0(12) . . . . ?
C83 C37 C43 O2 -174.1(12) . . . . ?
C83 C37 C43 C31 2(2) . . . . ?
O6 C36 C47 C39 -176.6(12) . . . . ?
C119 C36 C47 C39 3.8(19) . . . . ?
C103 C39 C47 C36 -3(2) . . . . ?
C33 C39 C47 C36 175.6(12) . . . . ?
C73 N17 C49 C31 176.2(12) . . . . ?
PT1 N17 C49 C31 -1.1(18) . . . . ?
C41 C31 C49 N17 -178.6(12) . . . . ?
C43 C31 C49 N17 0(2) . . . . ?
C106 C48 C52 C68 -3(2) . . . . ?
C74 C48 C52 C68 174.9(14) . . . . ?
PT1 O1 C53 C32 176.5(9) . . . . ?
PT1 O1 C53 C76 -0.8(19) . . . . ?
C84 C32 C53 O1 -176.6(12) . . . . ?
C84 C32 C53 C76 1(2) . . . . ?
C25 N13 C55 C194 -107.0(13) . . . . ?
PT1 N13 C55 C194 65.2(13) . . . . ?
C134 N56 C57 C107 176.3(11) . . . . ?
PT2 N56 C57 C107 1.5(17) . . . . ?
PT8 O79 C61 C14 172.8(9) . . . . ?
PT8 O79 C61 C278 -7.7(18) . . . . ?
C251 C14 C61 O79 179.4(12) . . . . ?
C251 C14 C61 C278 0(2) . . . . ?
O8 C42 C64 C71 -175.7(12) . . . . ?
C141 C42 C64 C71 6(2) . . . . ?
C180 N19 C67 C261 -111.7(12) . . . . ?
PT6 N19 C67 C261 67.0(12) . . . . ?
PT5 O4 C68 C52 177.7(9) . . . . ?
PT5 O4 C68 C151 0.6(19) . . . . ?
C48 C52 C68 O4 -177.8(13) . . . . ?
C48 C52 C68 C151 -1(2) . . . . ?
O10 C40 C70 C63 -179.4(11) . . . . ?
C72 C40 C70 C63 -1.0(19) . . . . ?
C283 C63 C70 C40 177.4(11) . . . . ?
C203 C63 C70 C40 0(2) . . . . ?
C42 C64 C71 C124 -6(2) . . . . ?
C42 C64 C71 C65 175.2(13) . . . . ?
C80 C65 C71 C124 1(2) . . . . ?
C80 C65 C71 C64 -179.7(13) . . . . ?
O10 C40 C72 C102 -179.7(13) . . . . ?
C70 C40 C72 C102 2.0(19) . . . . ?
O10 C40 C72 C153 6(2) . . . . ?
C70 C40 C72 C153 -172.3(12) . . . . ?
C49 N17 C73 C189 -107.7(13) . . . . ?
PT1 N17 C73 C189 69.7(12) . . . . ?
C52 C48 C74 C200 -179.5(14) . . . . ?
C106 C48 C74 C200 -2(2) . . . . ?
O1 C53 C76 C165 177.6(13) . . . . ?
C32 C53 C76 C165 0.3(19) . . . . ?
O1 C53 C76 C25 2(2) . . . . ?
C32 C53 C76 C25 -175.2(12) . . . . ?
N13 C25 C76 C165 -178.4(13) . . . . ?
N13 C25 C76 C53 -3(2) . . . . ?
C149 C60 C78 C306 -2(2) . . . . ?
C71 C65 C80 C186 -2(2) . . . . ?
PT2 O11 C81 C121 4.4(18) . . . . ?
PT2 O11 C81 C85 -178.4(8) . . . . ?
C147 C51 C82 C181 167.6(12) . . . . ?
C43 C37 C83 C116 -3(2) . . . . ?
C43 C37 C83 C126 175.7(13) . . . . ?
C53 C32 C84 C77 175.3(12) . . . . ?
C53 C32 C84 C138 -2(2) . . . . ?
C88 C77 C84 C32 -178.4(13) . . . . ?
C88 C77 C84 C138 -1.0(19) . . . . ?
O11 C81 C85 C95 -175.4(12) . . . . ?
C121 C81 C85 C95 2.1(19) . . . . ?
PT7 O15 C86 C108 174.1(9) . . . . ?
PT7 O15 C86 C193 -3.7(16) . . . . ?
C84 C77 C88 C96 -2(2) . . . . ?
C120 N20 C90 C151 175.7(12) . . . . ?
PT5 N20 C90 C151 0.8(19) . . . . ?
C181 N27 C91 C169 179.9(12) . . . . ?
PT4 N27 C91 C169 3.0(18) . . . . ?
C113 N29 C93 C119 178.6(13) . . . . ?
PT6 N29 C93 C119 4(2) . . . . ?
C81 C85 C95 C201 -2(2) . . . . ?
C81 C85 C95 C144 175.5(12) . . . . ?
C77 C88 C96 C112 5(2) . . . . ?
C214 C62 C97 C134 169.0(11) . . . . ?
PT6 O5 C98 C114 175.8(8) . . . . ?
PT6 O5 C98 C110 -2.1(18) . . . . ?
C226 N9 C100 C121 176.3(13) . . . . ?
PT2 N9 C100 C121 3.6(19) . . . . ?
C166 C92 C101 C114 180.0(12) . . . . ?
C166 C92 C101 C158 0.2(19) . . . . ?
C40 C72 C102 C203 -3(2) . . . . ?
C153 C72 C102 C203 172.2(12) . . . . ?
C33 C39 C103 C99 1(2) . . . . ?
C47 C39 C103 C99 179.2(12) . . . . ?
C33 C39 C103 C142 -177.3(12) . . . . ?
C47 C39 C103 C142 1(2) . . . . ?
C313 C99 C103 C39 0(2) . . . . ?
C313 C99 C103 C142 178.4(14) . . . . ?
C52 C48 C106 C219 4(2) . . . . ?
C74 C48 C106 C219 -174.2(13) . . . . ?
C52 C48 C106 C159 179.5(13) . . . . ?
C74 C48 C106 C159 2(2) . . . . ?
N56 C57 C107 C237 -176.9(11) . . . . ?
N56 C57 C107 C161 -6(2) . . . . ?
O15 C86 C108 C196 -177.9(12) . . . . ?
C193 C86 C108 C196 -0.1(19) . . . . ?
C256 C104 C109 C259 171.0(12) . . . . ?
O5 C98 C110 C229 -178.4(12) . . . . ?
C114 C98 C110 C229 4(2) . . . . ?
O5 C98 C110 C180 8(2) . . . . ?
C114 C98 C110 C180 -169.6(13) . . . . ?
C88 C96 C112 C138 -4(2) . . . . ?
C93 N29 C113 C264 -106.4(14) . . . . ?
PT6 N29 C113 C264 68.5(13) . . . . ?
O5 C98 C114 C101 -177.5(11) . . . . ?
C110 C98 C114 C101 0(2) . . . . ?
C92 C101 C114 C98 175.1(12) . . . . ?
C158 C101 C114 C98 -5(2) . . . . ?
C31 C41 C116 C83 3(2) . . . . ?
C31 C41 C116 C216 -177.8(12) . . . . ?
C37 C83 C116 C41 1(2) . . . . ?
C126 C83 C116 C41 -178.2(12) . . . . ?
C37 C83 C116 C216 -178.2(13) . . . . ?
C126 C83 C116 C216 3(2) . . . . ?
C150 C50 C117 C321 176.3(12) . . . . ?
C150 C50 C117 C152 0(2) . . . . ?
O6 C36 C119 C142 176.8(12) . . . . ?
C47 C36 C119 C142 -3.6(18) . . . . ?
O6 C36 C119 C93 -1(2) . . . . ?
C47 C36 C119 C93 178.5(11) . . . . ?
N29 C93 C119 C142 -179.6(14) . . . . ?
N29 C93 C119 C36 -2(2) . . . . ?
C90 N20 C120 C190 -105.4(14) . . . . ?
PT5 N20 C120 C190 69.8(13) . . . . ?
O11 C81 C121 C235 176.5(12) . . . . ?
C85 C81 C121 C235 -0.7(18) . . . . ?
O11 C81 C121 C100 -2(2) . . . . ?
C85 C81 C121 C100 -178.7(12) . . . . ?
N9 C100 C121 C235 179.1(13) . . . . ?
N9 C100 C121 C81 -3(2) . . . . ?
PT4 O16 C122 C69 179.9(8) . . . . ?
PT4 O16 C122 C128 0.7(18) . . . . ?
C137 C69 C122 O16 -177.6(12) . . . . ?
C137 C69 C122 C128 1.6(19) . . . . ?
C249 C28 C123 C237 175.7(13) . . . . ?
C249 C28 C123 C140 -0.2(19) . . . . ?
C64 C71 C124 C254 4(2) . . . . ?
C65 C71 C124 C254 -177.1(12) . . . . ?
C64 C71 C124 C228 -179.4(12) . . . . ?
C65 C71 C124 C228 0(2) . . . . ?
C37 C83 C126 C225 -178.9(13) . . . . ?
C116 C83 C126 C225 0(2) . . . . ?
O16 C122 C128 C239 178.2(12) . . . . ?
C69 C122 C128 C239 -1.0(18) . . . . ?
O16 C122 C128 C135 7(2) . . . . ?
C69 C122 C128 C135 -172.1(12) . . . . ?
C137 C66 C130 C164 -0.8(19) . . . . ?
C145 N34 C133 C154 -109.2(13) . . . . ?
PT3 N34 C133 C154 61.7(13) . . . . ?
C57 N56 C134 C97 -106.4(12) . . . . ?
PT2 N56 C134 C97 68.7(12) . . . . ?
C62 C97 C134 N56 55.5(15) . . . . ?
C204 N26 C135 C128 173.2(13) . . . . ?
PT4 N26 C135 C128 2.3(19) . . . . ?
C239 C128 C135 N26 179.8(12) . . . . ?
C122 C128 C135 N26 -9(2) . . . . ?
PT7 O12 C136 C209 -179.6(8) . . . . ?
PT7 O12 C136 C300 2.6(18) . . . . ?
C122 C69 C137 C66 175.2(12) . . . . ?
C122 C69 C137 C267 -1.4(19) . . . . ?
C130 C66 C137 C69 -177.4(12) . . . . ?
C130 C66 C137 C267 -0.6(19) . . . . ?
C96 C112 C138 C165 178.1(14) . . . . ?
C96 C112 C138 C84 1(2) . . . . ?
C32 C84 C138 C165 1.8(19) . . . . ?
C77 C84 C138 C165 -175.6(12) . . . . ?
C32 C84 C138 C112 179.3(12) . . . . ?
C77 C84 C138 C112 1.8(19) . . . . ?
C175 C132 C140 C191 -179.8(13) . . . . ?
C175 C132 C140 C123 -2.8(18) . . . . ?
C237 C123 C140 C191 3.5(19) . . . . ?
C28 C123 C140 C191 179.5(12) . . . . ?
C237 C123 C140 C132 -173.7(12) . . . . ?
C28 C123 C140 C132 2.3(18) . . . . ?
O8 C42 C141 C254 177.9(13) . . . . ?
C64 C42 C141 C254 -3.4(19) . . . . ?
O8 C42 C141 C145 4(2) . . . . ?
C64 C42 C141 C145 -177.6(12) . . . . ?
C36 C119 C142 C103 2(2) . . . . ?
C93 C119 C142 C103 -179.7(13) . . . . ?
C39 C103 C142 C119 -1(2) . . . . ?
C99 C103 C142 C119 -179.1(12) . . . . ?
C153 N21 C143 C291 -106.5(13) . . . . ?
PT3 N21 C143 C291 71.0(13) . . . . ?
C201 C95 C144 C192 -2.1(19) . . . . ?
C85 C95 C144 C192 -179.4(12) . . . . ?
C133 N34 C145 C141 176.1(12) . . . . ?
PT3 N34 C145 C141 5.8(19) . . . . ?
C254 C141 C145 N34 176.0(13) . . . . ?
C42 C141 C145 N34 -10(2) . . . . ?
PT4 O22 C146 C169 -3.2(18) . . . . ?
PT4 O22 C146 C127 175.0(8) . . . . ?
C171 C127 C146 O22 -177.6(12) . . . . ?
C171 C127 C146 C169 0.7(18) . . . . ?
C82 C51 C147 C231 -177.4(11) . . . . ?
C174 C94 C149 C185 -3(2) . . . . ?
C174 C94 C149 C60 176.0(13) . . . . ?
C78 C60 C149 C94 -179.2(13) . . . . ?
C78 C60 C149 C185 0(2) . . . . ?
PT5 O3 C150 C50 177.1(9) . . . . ?
PT5 O3 C150 C245 1.0(19) . . . . ?
C117 C50 C150 O3 -176.7(13) . . . . ?
C117 C50 C150 C245 0(2) . . . . ?
O4 C68 C151 C219 -179.8(13) . . . . ?
C52 C68 C151 C219 3(2) . . . . ?
O4 C68 C151 C90 1(2) . . . . ?
C52 C68 C151 C90 -175.9(12) . . . . ?
N20 C90 C151 C219 179.0(13) . . . . ?
N20 C90 C151 C68 -2(2) . . . . ?
C50 C117 C152 C177 -1(2) . . . . ?
C321 C117 C152 C177 -178.1(12) . . . . ?
C50 C117 C152 C157 179.1(13) . . . . ?
C321 C117 C152 C157 2.4(19) . . . . ?
C143 N21 C153 C72 177.4(12) . . . . ?
PT3 N21 C153 C72 -0.1(19) . . . . ?
C102 C72 C153 N21 -176.3(13) . . . . ?
C40 C72 C153 N21 -2(2) . . . . ?
N34 C133 C154 C294 49.6(15) . . . . ?
C230 N18 C156 C184 -109.4(13) . . . . ?
PT7 N18 C156 C184 65.3(13) . . . . ?
C177 C152 C157 C162 179.0(15) . . . . ?
C117 C152 C157 C162 -2(2) . . . . ?
C92 C101 C158 C229 -174.7(12) . . . . ?
C114 C101 C158 C229 5.5(19) . . . . ?
C92 C101 C158 C206 -0.2(19) . . . . ?
C114 C101 C158 C206 180.0(12) . . . . ?
C219 C106 C159 C257 177.3(14) . . . . ?
C48 C106 C159 C257 2(2) . . . . ?
C240 C148 C160 C297 -56.0(16) . . . . ?
PT2 O7 C161 C191 171.5(9) . . . . ?
PT2 O7 C161 C107 -7.8(17) . . . . ?
C237 C107 C161 O7 179.7(11) . . . . ?
C57 C107 C161 O7 9(2) . . . . ?
C237 C107 C161 C191 0.5(18) . . . . ?
C57 C107 C161 C191 -170.2(12) . . . . ?
C152 C157 C162 C89 -1(2) . . . . ?
C321 C89 C162 C157 4(2) . . . . ?
C307 C131 C163 C300 -178.8(13) . . . . ?
C208 C131 C163 C300 -4(2) . . . . ?
C66 C130 C164 C170 2(2) . . . . ?
C53 C76 C165 C138 0(2) . . . . ?
C25 C76 C165 C138 175.4(12) . . . . ?
C112 C138 C165 C76 -178.0(12) . . . . ?
C84 C138 C165 C76 -1(2) . . . . ?
C101 C92 C166 C218 -1.3(19) . . . . ?
C268 C139 C168 C203 0(2) . . . . ?
O22 C146 C169 C210 178.5(12) . . . . ?
C127 C146 C169 C210 0.3(19) . . . . ?
O22 C146 C169 C91 2(2) . . . . ?
C127 C146 C169 C91 -175.9(12) . . . . ?
N27 C91 C169 C210 -178.7(12) . . . . ?
N27 C91 C169 C146 -2(2) . . . . ?
C130 C164 C170 C267 -1(2) . . . . ?
C146 C127 C171 C238 -2(2) . . . . ?
C146 C127 C171 C87 177.5(12) . . . . ?
C197 C87 C171 C238 -0.2(19) . . . . ?
C197 C87 C171 C127 179.9(13) . . . . ?
C266 C30 C172 C226 -177.3(11) . . . . ?
C238 C45 C173 C197 0.3(19) . . . . ?
PT8 O24 C174 C94 -176.4(9) . . . . ?
PT8 O24 C174 C304 4.6(18) . . . . ?
C149 C94 C174 O24 -175.9(13) . . . . ?
C149 C94 C174 C304 3(2) . . . . ?
C140 C132 C175 C249 1.2(19) . . . . ?
C246 C118 C176 C220 57.5(17) . . . . ?
C157 C152 C177 C245 -176.8(13) . . . . ?
C117 C152 C177 C245 4(2) . . . . ?
C38 N35 C178 C245 173.4(12) . . . . ?
PT5 N35 C178 C245 -1.2(19) . . . . ?
C67 N19 C180 C110 173.7(13) . . . . ?
PT6 N19 C180 C110 -5(2) . . . . ?
C229 C110 C180 N19 -177.9(13) . . . . ?
C98 C110 C180 N19 -4(2) . . . . ?
C91 N27 C181 C82 -103.6(13) . . . . ?
PT4 N27 C181 C82 73.4(12) . . . . ?
C51 C82 C181 N27 56.9(15) . . . . ?
C297 C167 C182 C287 58.8(17) . . . . ?
C232 C75 C183 C125 -173.7(12) . . . . ?
C290 C125 C183 C75 -179.3(12) . . . . ?
C233 C115 C184 C156 171.9(12) . . . . ?
N18 C156 C184 C115 58.3(15) . . . . ?
C94 C149 C185 C302 1(2) . . . . ?
C60 C149 C185 C302 -178.2(12) . . . . ?
C94 C149 C185 C195 -179.4(13) . . . . ?
C60 C149 C185 C195 1.8(19) . . . . ?
C65 C80 C186 C228 3(2) . . . . ?
N17 C73 C189 C155 56.1(15) . . . . ?
C240 C155 C189 C73 168.4(11) . . . . ?
N20 C120 C190 C277 57.7(15) . . . . ?
C132 C140 C191 C161 174.8(12) . . . . ?
C123 C140 C191 C161 -2(2) . . . . ?
O7 C161 C191 C140 -179.1(12) . . . . ?
C107 C161 C191 C140 0(2) . . . . ?
C95 C144 C192 C213 0.5(19) . . . . ?
O15 C86 C193 C217 178.4(12) . . . . ?
C108 C86 C193 C217 0.6(18) . . . . ?
O15 C86 C193 C207 0(2) . . . . ?
C108 C86 C193 C207 -178.2(13) . . . . ?
N13 C55 C194 C319 47.6(15) . . . . ?
C302 C185 C195 C306 179.0(13) . . . . ?
C149 C185 C195 C306 -1(2) . . . . ?
C86 C108 C196 C223 177.5(12) . . . . ?
C86 C108 C196 C282 0(2) . . . . ?
C171 C87 C197 C173 1(2) . . . . ?
C45 C173 C197 C87 -1(2) . . . . ?
C48 C74 C200 C257 -1(2) . . . . ?
C85 C95 C201 C235 0(2) . . . . ?
C144 C95 C201 C235 -177.2(12) . . . . ?
C85 C95 C201 C215 179.1(12) . . . . ?
C144 C95 C201 C215 1.8(19) . . . . ?
C72 C102 C203 C168 -179.6(12) . . . . ?
C72 C102 C203 C63 2(2) . . . . ?
C139 C168 C203 C102 178.5(13) . . . . ?
C139 C168 C203 C63 -3.0(19) . . . . ?
C283 C63 C203 C102 -177.8(12) . . . . ?
C70 C63 C203 C102 -0.8(19) . . . . ?
C283 C63 C203 C168 3.6(19) . . . . ?
C70 C63 C203 C168 -179.3(12) . . . . ?
C135 N26 C204 C212 -109.4(12) . . . . ?
PT4 N26 C204 C212 62.0(13) . . . . ?
C255 C202 C205 C222 178.0(14) . . . . ?
C255 C202 C205 C251 -2(2) . . . . ?
C229 C158 C206 C218 175.8(14) . . . . ?
C101 C158 C206 C218 1(2) . . . . ?
C248 N59 C207 C193 174.5(13) . . . . ?
PT7 N59 C207 C193 1.5(19) . . . . ?
C217 C193 C207 N59 -177.3(13) . . . . ?
C86 C193 C207 N59 2(2) . . . . ?
C163 C131 C208 C209 7(2) . . . . ?
C307 C131 C208 C209 -178.3(12) . . . . ?
C163 C131 C208 C301 -175.4(13) . . . . ?
C307 C131 C208 C301 -0.4(19) . . . . ?
C301 C208 C209 C136 176.5(12) . . . . ?
C131 C208 C209 C136 -6(2) . . . . ?
O12 C136 C209 C208 -176.3(12) . . . . ?
C300 C136 C209 C208 1.7(19) . . . . ?
C146 C169 C210 C238 0(2) . . . . ?
C91 C169 C210 C238 177.1(12) . . . . ?
C296 C129 C211 C224 -176.2(11) . . . . ?
N26 C204 C212 C252 46.5(15) . . . . ?
C144 C192 C213 C215 1(2) . . . . ?
C97 C62 C214 C263 -175.9(11) . . . . ?
C192 C213 C215 C201 -1.6(19) . . . . ?
C95 C201 C215 C213 0.0(19) . . . . ?
C235 C201 C215 C213 178.9(13) . . . . ?
C225 C187 C216 C116 0(2) . . . . ?
C41 C116 C216 C187 178.5(14) . . . . ?
C83 C116 C216 C187 -3(2) . . . . ?
C207 C193 C217 C282 177.9(13) . . . . ?
C86 C193 C217 C282 -1(2) . . . . ?
C158 C206 C218 C166 -2(2) . . . . ?
C92 C166 C218 C206 3(2) . . . . ?
C68 C151 C219 C106 -2(2) . . . . ?
C90 C151 C219 C106 176.9(12) . . . . ?
C159 C106 C219 C151 -177.0(13) . . . . ?
C48 C106 C219 C151 -1(2) . . . . ?
C118 C176 C220 C316 61.6(16) . . . . ?
C251 C205 C222 C278 3(2) . . . . ?
C202 C205 C222 C278 -176.9(12) . . . . ?
C108 C196 C223 C260 -177.6(13) . . . . ?
C282 C196 C223 C260 0.0(19) . . . . ?
C129 C211 C224 C253 -53.8(16) . . . . ?
C83 C126 C225 C187 -3(2) . . . . ?
C216 C187 C225 C126 3(2) . . . . ?
C100 N9 C226 C172 -108.7(13) . . . . ?
PT2 N9 C226 C172 64.3(13) . . . . ?
C30 C172 C226 N9 47.5(15) . . . . ?
C280 N58 C227 C304 178.4(12) . . . . ?
PT8 N58 C227 C304 9(2) . . . . ?
C80 C186 C228 C124 -2(2) . . . . ?
C254 C124 C228 C186 177.3(13) . . . . ?
C71 C124 C228 C186 1(2) . . . . ?
C206 C158 C229 C110 -175.8(12) . . . . ?
C101 C158 C229 C110 -1(2) . . . . ?
C180 C110 C229 C158 170.5(13) . . . . ?
C98 C110 C229 C158 -3(2) . . . . ?
C156 N18 C230 C300 174.8(12) . . . . ?
PT7 N18 C230 C300 0.3(18) . . . . ?
C295 C199 C231 C147 -53.0(17) . . . . ?
C51 C147 C231 C199 -61.0(17) . . . . ?
C183 C75 C232 C312 -57.2(17) . . . . ?
C184 C115 C233 C298 -177.7(12) . . . . ?
C39 C33 C234 C313 1(2) . . . . ?
C81 C121 C235 C201 -1(2) . . . . ?
C100 C121 C235 C201 177.2(12) . . . . ?
C95 C201 C235 C121 1(2) . . . . ?
C215 C201 C235 C121 -177.7(12) . . . . ?
C28 C123 C237 C107 -178.9(11) . . . . ?
C140 C123 C237 C107 -3.0(19) . . . . ?
C161 C107 C237 C123 1.0(18) . . . . ?
C57 C107 C237 C123 172.7(11) . . . . ?
C127 C171 C238 C45 179.7(12) . . . . ?
C87 C171 C238 C45 0(2) . . . . ?
C127 C171 C238 C210 3(2) . . . . ?
C87 C171 C238 C210 -176.9(12) . . . . ?
C173 C45 C238 C171 0.2(19) . . . . ?
C173 C45 C238 C210 176.7(13) . . . . ?
C169 C210 C238 C171 -2(2) . . . . ?
C169 C210 C238 C45 -178.7(12) . . . . ?
C135 C128 C239 C267 172.2(12) . . . . ?
C122 C128 C239 C267 0.3(19) . . . . ?
C189 C155 C240 C148 -176.3(11) . . . . ?
C160 C148 C240 C155 -60.9(16) . . . . ?
C246 C44 C242 C274 -57.6(17) . . . . ?
C296 C46 C243 C310 62.7(16) . . . . ?
C293 C105 C244 C292 -173.6(12) . . . . ?
C152 C177 C245 C150 -4(2) . . . . ?
C152 C177 C245 C178 174.5(12) . . . . ?
O3 C150 C245 C177 178.7(13) . . . . ?
C50 C150 C245 C177 3(2) . . . . ?
O3 C150 C245 C178 0(2) . . . . ?
C50 C150 C245 C178 -176.2(13) . . . . ?
N35 C178 C245 C177 -178.6(13) . . . . ?
N35 C178 C245 C150 0(2) . . . . ?
C176 C118 C246 C44 179.1(12) . . . . ?
C242 C44 C246 C118 -173.1(11) . . . . ?
C279 C247 C248 N59 47.1(15) . . . . ?
C207 N59 C248 C247 -104.2(13) . . . . ?
PT7 N59 C248 C247 69.1(13) . . . . ?
C123 C28 C249 C175 -1.5(19) . . . . ?
C132 C175 C249 C28 1(2) . . . . ?
C61 C14 C251 C111 175.1(12) . . . . ?
C61 C14 C251 C205 -1(2) . . . . ?
C285 C111 C251 C14 -177.7(13) . . . . ?
C285 C111 C251 C205 -1.3(19) . . . . ?
C222 C205 C251 C14 0(2) . . . . ?
C202 C205 C251 C14 179.7(12) . . . . ?
C222 C205 C251 C111 -176.6(12) . . . . ?
C202 C205 C251 C111 3.3(19) . . . . ?
C204 C212 C252 C262 -172.4(11) . . . . ?
C291 C241 C253 C224 -176.0(12) . . . . ?
C211 C224 C253 C241 -61.7(16) . . . . ?
C42 C141 C254 C124 2(2) . . . . ?
C145 C141 C254 C124 176.2(12) . . . . ?
C71 C124 C254 C141 -2(2) . . . . ?
C228 C124 C254 C141 -178.7(12) . . . . ?
C205 C202 C255 C285 -1(2) . . . . ?
C270 N54 C256 C104 -108.3(13) . . . . ?
PT8 N54 C256 C104 67.3(13) . . . . ?
C109 C104 C256 N54 58.7(16) . . . . ?
C106 C159 C257 C200 -5(2) . . . . ?
C74 C200 C257 C159 4(2) . . . . ?
C260 C188 C258 C282 -1(2) . . . . ?
C104 C109 C259 C293 -175.9(12) . . . . ?
C196 C223 C260 C188 -3(2) . . . . ?
C258 C188 C260 C223 3(2) . . . . ?
C274 C236 C261 C67 171.1(11) . . . . ?
N19 C67 C261 C236 57.8(15) . . . . ?
C212 C252 C262 C284 179.9(11) . . . . ?
C299 C221 C263 C214 -56.4(16) . . . . ?
C62 C214 C263 C221 -60.5(17) . . . . ?
N29 C113 C264 C305 46.8(15) . . . . ?
C172 C30 C266 C271 177.8(11) . . . . ?
C128 C239 C267 C170 -177.5(11) . . . . ?
C128 C239 C267 C137 -0.1(19) . . . . ?
C164 C170 C267 C239 176.7(14) . . . . ?
C164 C170 C267 C137 -0.6(19) . . . . ?
C69 C137 C267 C239 0.7(19) . . . . ?
C66 C137 C267 C239 -176.2(11) . . . . ?
C69 C137 C267 C170 178.2(11) . . . . ?
C66 C137 C267 C170 1.3(18) . . . . ?
C168 C139 C268 C283 3(2) . . . . ?
C256 N54 C270 C278 174.8(13) . . . . ?
PT8 N54 C270 C278 -0.7(19) . . . . ?
C30 C266 C271 C286 -164.6(12) . . . . ?
N35 C38 C272 C318 46.2(15) . . . . ?
C261 C236 C274 C242 -177.8(12) . . . . ?
C44 C242 C274 C236 -62.7(17) . . . . ?
C314 C275 C276 C292 59.8(17) . . . . ?
C120 C190 C277 C312 170.5(12) . . . . ?
C205 C222 C278 C61 -4(2) . . . . ?
C205 C222 C278 C270 169.7(12) . . . . ?
O79 C61 C278 C222 -176.7(12) . . . . ?
C14 C61 C278 C222 2.8(19) . . . . ?
O79 C61 C278 C270 10(2) . . . . ?
C14 C61 C278 C270 -170.7(12) . . . . ?
N54 C270 C278 C222 -179.2(13) . . . . ?
N54 C270 C278 C61 -5(2) . . . . ?
C248 C247 C279 C289 -176.6(12) . . . . ?
C227 N58 C280 C281 -105.4(14) . . . . ?
PT8 N58 C280 C281 65.0(13) . . . . ?
C314 C250 C281 C280 -172.2(12) . . . . ?
N58 C280 C281 C250 48.0(16) . . . . ?
C193 C217 C282 C258 -179.2(12) . . . . ?
C193 C217 C282 C196 1(2) . . . . ?
C188 C258 C282 C217 178.5(13) . . . . ?
C188 C258 C282 C196 -1.6(19) . . . . ?
C108 C196 C282 C217 -0.4(19) . . . . ?
C223 C196 C282 C217 -178.0(12) . . . . ?
C108 C196 C282 C258 179.8(12) . . . . ?
C223 C196 C282 C258 2.1(19) . . . . ?
C139 C268 C283 C63 -2(2) . . . . ?
C70 C63 C283 C268 -178.1(12) . . . . ?
C203 C63 C283 C268 -1.1(19) . . . . ?
C252 C262 C284 C269 -171.4(12) . . . . ?
C303 C269 C284 C262 59.9(17) . . . . ?
C251 C111 C285 C255 -2(2) . . . . ?
C202 C255 C285 C111 3(2) . . . . ?
C266 C271 C286 C317 62.8(17) . . . . ?
C167 C182 C287 C315 62.5(17) . . . . ?
C311 C273 C289 C279 -165.8(13) . . . . ?
C247 C279 C289 C273 175.9(12) . . . . ?
C320 C198 C290 C125 60.4(17) . . . . ?
C183 C125 C290 C198 57.3(18) . . . . ?
N21 C143 C291 C241 58.9(16) . . . . ?
C253 C241 C291 C143 169.2(12) . . . . ?
C105 C244 C292 C276 179.5(12) . . . . ?
C275 C276 C292 C244 56.3(17) . . . . ?
C109 C259 C293 C105 -62.1(17) . . . . ?
C244 C105 C293 C259 -54.6(17) . . . . ?
C133 C154 C294 C310 -173.5(11) . . . . ?
C231 C199 C295 C303 -175.9(11) . . . . ?
C243 C46 C296 C129 60.1(16) . . . . ?
C211 C129 C296 C46 179.2(11) . . . . ?
C148 C160 C297 C167 -175.0(11) . . . . ?
C182 C167 C297 C160 -179.3(12) . . . . ?
C115 C233 C298 C179 -63.4(17) . . . . ?
C309 C179 C298 C233 -57.0(17) . . . . ?
C263 C221 C299 C317 -175.9(11) . . . . ?
C131 C163 C300 C136 0(2) . . . . ?
C131 C163 C300 C230 174.7(12) . . . . ?
O12 C136 C300 C163 179.0(12) . . . . ?
C209 C136 C300 C163 1.2(18) . . . . ?
O12 C136 C300 C230 5(2) . . . . ?
C209 C136 C300 C230 -172.9(12) . . . . ?
N18 C230 C300 C163 179.3(12) . . . . ?
N18 C230 C300 C136 -6(2) . . . . ?
C308 C288 C301 C208 -3(2) . . . . ?
C209 C208 C301 C288 -179.9(13) . . . . ?
C131 C208 C301 C288 2(2) . . . . ?
C195 C185 C302 C304 -179.1(12) . . . . ?
C149 C185 C302 C304 1(2) . . . . ?
C284 C269 C303 C295 61.8(17) . . . . ?
C199 C295 C303 C269 179.2(12) . . . . ?
C185 C302 C304 C227 176.7(13) . . . . ?
C185 C302 C304 C174 0(2) . . . . ?
N58 C227 C304 C302 175.1(13) . . . . ?
N58 C227 C304 C174 -8(2) . . . . ?
O24 C174 C304 C302 177.4(12) . . . . ?
C94 C174 C304 C302 -1.6(18) . . . . ?
O24 C174 C304 C227 0(2) . . . . ?
C94 C174 C304 C227 -178.5(12) . . . . ?
C113 C264 C305 C316 -176.4(11) . . . . ?
C185 C195 C306 C78 -1(2) . . . . ?
C60 C78 C306 C195 3(2) . . . . ?
C163 C131 C307 C308 173.4(14) . . . . ?
C208 C131 C307 C308 -1(2) . . . . ?
C131 C307 C308 C288 1(2) . . . . ?
C301 C288 C308 C307 1(2) . . . . ?
C298 C179 C309 C265 -172.2(12) . . . . ?
C311 C265 C309 C179 179.3(12) . . . . ?
C154 C294 C310 C243 177.7(11) . . . . ?
C46 C243 C310 C294 -170.7(11) . . . . ?
C289 C273 C311 C265 62.0(17) . . . . ?
C309 C265 C311 C273 56.1(17) . . . . ?
C190 C277 C312 C232 -176.9(11) . . . . ?
C75 C232 C312 C277 -59.9(17) . . . . ?
C103 C99 C313 C234 -1(2) . . . . ?
C33 C234 C313 C99 0(2) . . . . ?
C281 C250 C314 C275 179.9(11) . . . . ?
C276 C275 C314 C250 -168.9(12) . . . . ?
C182 C287 C315 C319 -167.7(12) . . . . ?
C264 C305 C316 C220 177.1(11) . . . . ?
C176 C220 C316 C305 -165.0(12) . . . . ?
C271 C286 C317 C299 58.3(17) . . . . ?
C221 C299 C317 C286 -179.0(12) . . . . ?
C38 C272 C318 C320 -171.7(12) . . . . ?
C55 C194 C319 C315 -176.8(12) . . . . ?
C287 C315 C319 C194 176.8(11) . . . . ?
C290 C198 C320 C318 -170.5(12) . . . . ?
C272 C318 C320 C198 -177.9(11) . . . . ?
C162 C89 C321 C117 -3(2) . . . . ?
C50 C117 C321 C89 -177.0(13) . . . . ?
C152 C117 C321 C89 -0.4(19) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2034345'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Osaka University
Japan
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H46 N2 O2 Pt'
_chemical_formula_moiety         'C38 H46 N2 O2 Pt'
_chemical_formula_weight         757.88
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   30.3209(7)
_cell_length_b                   9.4282(3)
_cell_length_c                   11.2103(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3204.71(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31295
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      29.45
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528.00
_exptl_absorpt_coefficient_mu    4.397
_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_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_T_max  0.415

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            60703
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7362
_reflns_number_gt                6775
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0876
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7362
_refine_ls_number_parameters     388
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0457P)²+13.8925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.18
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(4)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.45514(2) 0.31150(4) 0.42764(3) 0.01985(9) Uani 1 1 d . . . . .
O1 O 0.3920(2) 0.3306(7) 0.3939(6) 0.0331(16) Uani 1 1 d . . . . .
O2 O 0.51806(19) 0.2981(9) 0.4663(5) 0.0319(15) Uani 1 1 d . . . . .
N4 N 0.4369(2) 0.1874(8) 0.5662(6) 0.0228(13) Uani 1 1 d . . . . .
N8 N 0.4723(2) 0.4366(9) 0.2889(6) 0.0222(15) Uani 1 1 d . . . . .
C5 C 0.5315(3) 0.1214(10) 0.7602(7) 0.0240(19) Uani 1 1 d . . . . .
H5 H 0.515519 0.062818 0.813883 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4442(3) 0.5027(9) 0.2242(8) 0.0234(18) Uani 1 1 d . . . . .
H6 H 0.456242 0.561912 0.163811 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5347(3) 0.2559(9) 0.5742(8) 0.0241(17) Uani 1 1 d . . . . .
C9 C 0.4639(3) 0.1414(10) 0.6458(8) 0.0251(19) Uani 1 1 d . . . . .
H9 H 0.451803 0.078880 0.703616 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3949(3) 0.2031(10) -0.0656(9) 0.0303(18) Uani 1 1 d . . . . .
H10A H 0.402699 0.118814 -0.113862 0.036 Uiso 1 1 calc R U . . .
H10B H 0.387701 0.169985 0.015852 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5102(3) 0.1728(11) 0.6583(7) 0.0239(18) Uani 1 1 d . . . . .
C12 C 0.5332(3) 0.3332(10) 0.1663(8) 0.027(2) Uani 1 1 d . . . . .
H12A H 0.526890 0.240503 0.204104 0.033 Uiso 1 1 calc R U . . .
H12B H 0.565500 0.338970 0.153521 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5757(3) 0.1532(10) 0.7861(8) 0.0251(19) Uani 1 1 d . . . . .
C14 C 0.4690(3) 0.2492(11) 0.0332(8) 0.030(2) Uani 1 1 d . . . . .
H14A H 0.454483 0.245536 0.112291 0.037 Uiso 1 1 calc R U . . .
H14B H 0.477801 0.151295 0.012140 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5780(3) 0.2901(10) 0.6011(7) 0.0247(19) Uani 1 1 d . . . . .
H15 H 0.594043 0.348280 0.547103 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4352(3) 0.3012(12) -0.0589(8) 0.0310(19) Uani 1 1 d . . . . .
H16A H 0.425386 0.398018 -0.037362 0.037 Uiso 1 1 calc R U . . .
H16B H 0.449355 0.305985 -0.138378 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3901(2) 0.1404(10) 0.5768(9) 0.0257(18) Uani 1 1 d . . . . .
H17A H 0.370359 0.223317 0.567932 0.031 Uiso 1 1 calc R U . . .
H17B H 0.385162 0.099135 0.656932 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3728(3) 0.4153(10) 0.3142(8) 0.0239(18) Uani 1 1 d . . . . .
C19 C 0.5194(3) 0.4517(11) 0.2521(8) 0.024(2) Uani 1 1 d . . . . .
H19A H 0.538431 0.449037 0.323812 0.029 Uiso 1 1 calc R U . . .
H19B H 0.523596 0.544750 0.212807 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5974(3) 0.1009(11) 0.8900(8) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.581820 0.042066 0.944379 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3153(3) 0.1687(12) -0.1365(8) 0.032(2) Uani 1 1 d . . . . .
H21A H 0.322104 0.105211 -0.204449 0.039 Uiso 1 1 calc R U . . .
H21B H 0.288760 0.224109 -0.157778 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5994(3) 0.2418(10) 0.7055(8) 0.0252(18) Uani 1 1 d . . . . .
C23 C 0.3968(3) 0.4991(10) 0.2310(8) 0.0235(18) Uani 1 1 d . . . . .
C24 C 0.3048(3) 0.0772(12) -0.0269(9) 0.032(2) Uani 1 1 d . . . . .
H24A H 0.279954 0.013215 -0.046814 0.039 Uiso 1 1 calc R U . . .
H24B H 0.330716 0.017199 -0.008660 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3543(3) 0.2720(11) -0.1192(9) 0.033(2) Uani 1 1 d . . . . .
H25A H 0.362182 0.313329 -0.197528 0.040 Uiso 1 1 calc R U . . .
H25B H 0.344694 0.350550 -0.066680 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2928(3) 0.1612(11) 0.0837(10) 0.035(2) Uani 1 1 d . . . . .
H26A H 0.265657 0.216263 0.067240 0.043 Uiso 1 1 calc R U . . .
H26B H 0.316737 0.229620 0.100610 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3254(3) -0.0116(12) 0.2359(9) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.350679 0.054698 0.240756 0.042 Uiso 1 1 calc R U . . .
H27B H 0.332680 -0.084325 0.175381 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2600(3) 0.6730(12) 0.0592(10) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.244831 0.728248 0.001292 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3039(3) 0.5079(10) 0.2293(8) 0.0248(19) Uani 1 1 d . . . . .
C30 C 0.3046(3) 0.6692(12) 0.0583(9) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.320343 0.721419 -0.000244 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3280(3) 0.5879(10) 0.1439(8) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.3267(3) 0.4232(11) 0.3130(8) 0.027(2) Uani 1 1 d . . . . .
H32 H 0.310348 0.370333 0.369946 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2852(3) 0.0699(14) 0.1944(9) 0.036(2) Uani 1 1 d . . . . .
H33A H 0.275088 0.131874 0.260259 0.043 Uiso 1 1 calc R U . . .
H33B H 0.261254 0.001459 0.177306 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6440(3) 0.2782(10) 0.7325(8) 0.030(2) Uani 1 1 d . . . . .
H34 H 0.660236 0.339044 0.681178 0.036 Uiso 1 1 calc R U . . .
C35 C 0.6402(3) 0.1344(11) 0.9118(9) 0.033(2) Uani 1 1 d . . . . .
H35 H 0.654561 0.096978 0.980191 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3742(3) 0.5823(11) 0.1483(8) 0.028(2) Uani 1 1 d . . . . .
H36 H 0.390666 0.637195 0.092905 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2568(3) 0.5157(11) 0.2272(10) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.239862 0.464322 0.283963 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6632(3) 0.2239(11) 0.8342(9) 0.031(2) Uani 1 1 d . . . . .
H38 H 0.692887 0.247856 0.851998 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3198(3) -0.0853(12) 0.3581(9) 0.031(2) Uani 1 1 d . . . . .
H39A H 0.289209 -0.120437 0.365679 0.037 Uiso 1 1 calc R U . . .
H39B H 0.339879 -0.168063 0.362223 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3790(3) 0.0303(10) 0.4817(8) 0.0232(18) Uani 1 1 d . . . . .
H40A H 0.391282 -0.062575 0.506106 0.028 Uiso 1 1 calc R U . . .
H40B H 0.393324 0.057902 0.405771 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2361(3) 0.5980(11) 0.1428(10) 0.036(2) Uani 1 1 d . . . . .
H41 H 0.204802 0.603330 0.142027 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3299(3) 0.0148(11) 0.4612(8) 0.027(2) Uani 1 1 d . . . . .
H42A H 0.317065 0.109151 0.443972 0.032 Uiso 1 1 calc R U . . .
H42B H 0.315891 -0.021895 0.534756 0.032 Uiso 1 1 calc R U . . .
C43 C 0.5099(3) 0.3385(11) 0.0436(8) 0.034(2) Uani 1 1 d . . . . .
H43A H 0.502038 0.438293 0.026185 0.040 Uiso 1 1 calc R U . . .
H43B H 0.531147 0.307464 -0.018300 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.959(7) . ?
PT1 O2 1.960(6) . ?
PT1 N8 2.020(8) . ?
PT1 N4 2.022(7) . ?
O1 C18 1.333(11) . ?
O2 C7 1.370(11) . ?
N4 C9 1.285(11) . ?
N4 C17 1.492(9) . ?
N8 C6 1.281(11) . ?
N8 C19 1.491(11) . ?
C5 C11 1.400(12) . ?
C5 C13 1.403(12) . ?
C5 H5 0.9500 . ?
C6 C23 1.441(12) . ?
C6 H6 0.9500 . ?
C7 C15 1.386(11) . ?
C7 C11 1.433(12) . ?
C9 C11 1.442(11) . ?
C9 H9 0.9500 . ?
C10 C25 1.517(13) . ?
C10 C16 1.533(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C19 1.534(13) . ?
C12 C43 1.547(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C22 1.424(13) . ?
C13 C20 1.426(13) . ?
C14 C43 1.505(13) . ?
C14 C16 1.536(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C22 1.413(12) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C40 1.526(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C32 1.398(12) . ?
C18 C23 1.423(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C35 1.357(14) . ?
C20 H20 0.9500 . ?
C21 C25 1.543(14) . ?
C21 C24 1.535(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C34 1.429(13) . ?
C23 C36 1.395(13) . ?
C24 C26 1.515(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C33 1.528(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C33 1.514(15) . ?
C27 C39 1.545(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.353(13) . ?
C28 C41 1.379(16) . ?
C28 H28 0.9500 . ?
C29 C32 1.413(13) . ?
C29 C31 1.421(14) . ?
C29 C37 1.431(13) . ?
C30 C31 1.419(13) . ?
C30 H30 0.9500 . ?
C31 C36 1.402(13) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.378(13) . ?
C34 H34 0.9500 . ?
C35 C38 1.398(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C41 1.376(15) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C42 1.523(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C42 1.514(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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 177.7(3) . . ?
O1 PT1 N8 92.9(3) . . ?
O2 PT1 N8 87.5(3) . . ?
O1 PT1 N4 86.3(3) . . ?
O2 PT1 N4 93.4(3) . . ?
N8 PT1 N4 179.1(3) . . ?
C18 O1 PT1 127.8(5) . . ?
C7 O2 PT1 124.9(5) . . ?
C9 N4 C17 116.7(7) . . ?
C9 N4 PT1 123.7(6) . . ?
C17 N4 PT1 119.5(5) . . ?
C6 N8 C19 115.7(7) . . ?
C6 N8 PT1 123.2(6) . . ?
C19 N8 PT1 121.0(5) . . ?
C11 C5 C13 122.4(8) . . ?
C11 C5 H5 118.8 . . ?
C13 C5 H5 118.8 . . ?
N8 C6 C23 128.5(8) . . ?
N8 C6 H6 115.7 . . ?
C23 C6 H6 115.7 . . ?
O2 C7 C15 118.3(8) . . ?
O2 C7 C11 123.3(7) . . ?
C15 C7 C11 118.4(8) . . ?
N4 C9 C11 128.1(8) . . ?
N4 C9 H9 115.9 . . ?
C11 C9 H9 115.9 . . ?
C25 C10 C16 114.1(8) . . ?
C25 C10 H10A 108.7 . . ?
C16 C10 H10A 108.7 . . ?
C25 C10 H10B 108.7 . . ?
C16 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C5 C11 C9 117.3(8) . . ?
C5 C11 C7 119.2(8) . . ?
C9 C11 C7 123.6(8) . . ?
C19 C12 C43 114.1(8) . . ?
C19 C12 H12A 108.7 . . ?
C43 C12 H12A 108.7 . . ?
C19 C12 H12B 108.7 . . ?
C43 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C5 C13 C22 118.4(8) . . ?
C5 C13 C20 122.3(8) . . ?
C22 C13 C20 119.3(8) . . ?
C43 C14 C16 115.1(8) . . ?
C43 C14 H14A 108.5 . . ?
C16 C14 H14A 108.5 . . ?
C43 C14 H14B 108.5 . . ?
C16 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C7 C15 C22 122.6(8) . . ?
C7 C15 H15 118.7 . . ?
C22 C15 H15 118.7 . . ?
C10 C16 C14 111.9(8) . . ?
C10 C16 H16A 109.2 . . ?
C14 C16 H16A 109.2 . . ?
C10 C16 H16B 109.2 . . ?
C14 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N4 C17 C40 110.9(7) . . ?
N4 C17 H17A 109.5 . . ?
C40 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C40 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O1 C18 C32 118.4(8) . . ?
O1 C18 C23 123.2(8) . . ?
C32 C18 C23 118.4(8) . . ?
N8 C19 C12 111.4(7) . . ?
N8 C19 H19A 109.3 . . ?
C12 C19 H19A 109.3 . . ?
N8 C19 H19B 109.3 . . ?
C12 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C35 C20 C13 120.5(9) . . ?
C35 C20 H20 119.8 . . ?
C13 C20 H20 119.8 . . ?
C25 C21 C24 114.5(8) . . ?
C25 C21 H21A 108.6 . . ?
C24 C21 H21A 108.6 . . ?
C25 C21 H21B 108.6 . . ?
C24 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C15 C22 C13 119.0(8) . . ?
C15 C22 C34 122.1(8) . . ?
C13 C22 C34 118.9(8) . . ?
C36 C23 C18 119.8(8) . . ?
C36 C23 C6 116.2(8) . . ?
C18 C23 C6 124.0(8) . . ?
C26 C24 C21 114.3(9) . . ?
C26 C24 H24A 108.7 . . ?
C21 C24 H24A 108.7 . . ?
C26 C24 H24B 108.7 . . ?
C21 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C10 C25 C21 113.6(9) . . ?
C10 C25 H25A 108.8 . . ?
C21 C25 H25A 108.8 . . ?
C10 C25 H25B 108.8 . . ?
C21 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C24 C26 C33 114.0(9) . . ?
C24 C26 H26A 108.8 . . ?
C33 C26 H26A 108.8 . . ?
C24 C26 H26B 108.8 . . ?
C33 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C33 C27 C39 114.4(8) . . ?
C33 C27 H27A 108.7 . . ?
C39 C27 H27A 108.7 . . ?
C33 C27 H27B 108.7 . . ?
C39 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C30 C28 C41 121.0(10) . . ?
C30 C28 H28 119.5 . . ?
C41 C28 H28 119.5 . . ?
C32 C29 C31 119.7(8) . . ?
C32 C29 C37 121.9(9) . . ?
C31 C29 C37 118.4(9) . . ?
C28 C30 C31 120.7(10) . . ?
C28 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C36 C31 C30 123.0(9) . . ?
C36 C31 C29 118.0(8) . . ?
C30 C31 C29 119.0(9) . . ?
C18 C32 C29 121.7(9) . . ?
C18 C32 H32 119.2 . . ?
C29 C32 H32 119.2 . . ?
C27 C33 C26 114.5(8) . . ?
C27 C33 H33A 108.6 . . ?
C26 C33 H33A 108.6 . . ?
C27 C33 H33B 108.6 . . ?
C26 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C38 C34 C22 119.1(9) . . ?
C38 C34 H34 120.5 . . ?
C22 C34 H34 120.5 . . ?
C20 C35 C38 120.3(9) . . ?
C20 C35 H35 119.8 . . ?
C38 C35 H35 119.8 . . ?
C23 C36 C31 122.3(9) . . ?
C23 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
C41 C37 C29 119.7(10) . . ?
C41 C37 H37 120.1 . . ?
C29 C37 H37 120.1 . . ?
C34 C38 C35 121.9(9) . . ?
C34 C38 H38 119.0 . . ?
C35 C38 H38 119.0 . . ?
C42 C39 C27 111.8(8) . . ?
C42 C39 H39A 109.2 . . ?
C27 C39 H39A 109.2 . . ?
C42 C39 H39B 109.2 . . ?
C27 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C17 C40 C42 112.9(7) . . ?
C17 C40 H40A 109.0 . . ?
C42 C40 H40A 109.0 . . ?
C17 C40 H40B 109.0 . . ?
C42 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C28 C41 C37 121.2(9) . . ?
C28 C41 H41 119.4 . . ?
C37 C41 H41 119.4 . . ?
C40 C42 C39 111.8(7) . . ?
C40 C42 H42A 109.2 . . ?
C39 C42 H42A 109.2 . . ?
C40 C42 H42B 109.2 . . ?
C39 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C14 C43 C12 115.3(8) . . ?
C14 C43 H43A 108.5 . . ?
C12 C43 H43A 108.5 . . ?
C14 C43 H43B 108.5 . . ?
C12 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?

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
C19 N8 C6 C23 174.4(9) . . . . ?
PT1 N8 C6 C23 -2.9(13) . . . . ?
PT1 O2 C7 C15 -161.4(7) . . . . ?
PT1 O2 C7 C11 21.5(13) . . . . ?
C17 N4 C9 C11 -178.3(9) . . . . ?
PT1 N4 C9 C11 4.0(14) . . . . ?
C13 C5 C11 C9 -175.6(9) . . . . ?
C13 C5 C11 C7 2.8(14) . . . . ?
N4 C9 C11 C5 173.3(9) . . . . ?
N4 C9 C11 C7 -5.0(16) . . . . ?
O2 C7 C11 C5 172.9(9) . . . . ?
C15 C7 C11 C5 -4.1(14) . . . . ?
O2 C7 C11 C9 -8.8(15) . . . . ?
C15 C7 C11 C9 174.1(9) . . . . ?
C11 C5 C13 C22 0.4(14) . . . . ?
C11 C5 C13 C20 179.9(9) . . . . ?
O2 C7 C15 C22 -174.7(8) . . . . ?
C11 C7 C15 C22 2.5(14) . . . . ?
C25 C10 C16 C14 159.4(8) . . . . ?
C43 C14 C16 C10 178.9(8) . . . . ?
C9 N4 C17 C40 -106.4(9) . . . . ?
PT1 N4 C17 C40 71.4(9) . . . . ?
PT1 O1 C18 C32 -173.5(6) . . . . ?
PT1 O1 C18 C23 5.8(13) . . . . ?
C6 N8 C19 C12 -91.6(9) . . . . ?
PT1 N8 C19 C12 85.7(8) . . . . ?
C43 C12 C19 N8 66.6(10) . . . . ?
C5 C13 C20 C35 -179.8(9) . . . . ?
C22 C13 C20 C35 -0.3(14) . . . . ?
C7 C15 C22 C13 0.7(13) . . . . ?
C7 C15 C22 C34 -179.7(9) . . . . ?
C5 C13 C22 C15 -2.1(13) . . . . ?
C20 C13 C22 C15 178.3(9) . . . . ?
C5 C13 C22 C34 178.2(8) . . . . ?
C20 C13 C22 C34 -1.3(13) . . . . ?
O1 C18 C23 C36 178.4(8) . . . . ?
C32 C18 C23 C36 -2.3(13) . . . . ?
O1 C18 C23 C6 -0.4(14) . . . . ?
C32 C18 C23 C6 178.9(9) . . . . ?
N8 C6 C23 C36 -179.8(9) . . . . ?
N8 C6 C23 C18 -1.0(15) . . . . ?
C25 C21 C24 C26 59.6(11) . . . . ?
C16 C10 C25 C21 174.5(8) . . . . ?
C24 C21 C25 C10 48.4(12) . . . . ?
C21 C24 C26 C33 -176.3(8) . . . . ?
C41 C28 C30 C31 -0.2(17) . . . . ?
C28 C30 C31 C36 -178.8(10) . . . . ?
C28 C30 C31 C29 1.4(16) . . . . ?
C32 C29 C31 C36 -1.6(13) . . . . ?
C37 C29 C31 C36 178.5(9) . . . . ?
C32 C29 C31 C30 178.2(9) . . . . ?
C37 C29 C31 C30 -1.7(14) . . . . ?
O1 C18 C32 C29 -178.5(8) . . . . ?
C23 C18 C32 C29 2.2(14) . . . . ?
C31 C29 C32 C18 -0.2(14) . . . . ?
C37 C29 C32 C18 179.6(9) . . . . ?
C39 C27 C33 C26 171.1(9) . . . . ?
C24 C26 C33 C27 63.2(12) . . . . ?
C15 C22 C34 C38 -178.1(9) . . . . ?
C13 C22 C34 C38 1.6(13) . . . . ?
C13 C20 C35 C38 1.7(15) . . . . ?
C18 C23 C36 C31 0.5(14) . . . . ?
C6 C23 C36 C31 179.4(9) . . . . ?
C30 C31 C36 C23 -178.3(10) . . . . ?
C29 C31 C36 C23 1.5(14) . . . . ?
C32 C29 C37 C41 -179.0(10) . . . . ?
C31 C29 C37 C41 0.9(14) . . . . ?
C22 C34 C38 C35 -0.2(14) . . . . ?
C20 C35 C38 C34 -1.4(15) . . . . ?
C33 C27 C39 C42 -85.0(11) . . . . ?
N4 C17 C40 C42 -161.0(7) . . . . ?
C30 C28 C41 C37 -0.7(17) . . . . ?
C29 C37 C41 C28 0.3(16) . . . . ?
C17 C40 C42 C39 174.7(8) . . . . ?
C27 C39 C42 C40 -79.6(10) . . . . ?
C16 C14 C43 C12 153.4(8) . . . . ?
C19 C12 C43 C14 -93.8(10) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


