#------------------------------------------------------------------------------
#$Date: 2022-03-09 03:38:06 +0200 (Wed, 09 Mar 2022) $
#$Revision: 273549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7158564
loop_
_publ_author_name
'Sierra, Miguel A.'
'Avello, Marta G.'
'Moreno-Latorre, María'
'de la Torre, Maria C.'
'Casarrubios, Luis'
'Hemmert, Catherine'
'GORNITZKA, Heinz'
_publ_section_title
;
 β-Lactam and Penicillin Substituted Mesoionic Metal Carbene Complexes
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00216G
_journal_year                    2022
_chemical_formula_sum            'C33 H33 I2 N5 O4 Pt'
_chemical_formula_weight         1012.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.735(2)
_cell_angle_beta                 106.457(2)
_cell_angle_gamma                94.822(2)
_cell_formula_units_Z            6
_cell_length_a                   12.5954(5)
_cell_length_b                   20.4792(8)
_cell_length_c                   21.2634(9)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.89
_cell_measurement_theta_min      2.99
_cell_volume                     5233.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            184964
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         3.406
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.4271
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       plate
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.102
_refine_diff_density_min         -3.635
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         28040
_refine_ls_number_restraints     849
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+79.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19649
_reflns_number_total             28040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00216g2.cif
_cod_data_source_block           MGM877B_a
_cod_database_code               7158564
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.593
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.75067(2) 1.03350(2) 0.20582(2) 0.01878(7) Uani 1 1 d . . . . .
Pt2 Pt 0.25977(2) 0.65741(2) 0.13470(2) 0.01768(6) Uani 1 1 d . . . . .
Pt3 Pt 0.75172(2) 0.69019(2) 0.55522(2) 0.01846(7) Uani 1 1 d . . . . .
I1 I 0.55762(4) 1.03326(3) 0.11936(3) 0.02203(11) Uani 1 1 d . . . . .
I2 I 0.94526(5) 1.03736(3) 0.29105(3) 0.03288(13) Uani 1 1 d . . . . .
I3 I 0.07497(4) 0.64708(3) 0.04086(3) 0.02681(12) Uani 1 1 d . . . . .
I4 I 0.44776(4) 0.66077(3) 0.22605(3) 0.02403(11) Uani 1 1 d . . . . .
I5 I 0.55502(4) 0.68771(3) 0.47187(3) 0.02384(11) Uani 1 1 d . . . . .
I6 I 0.94906(4) 0.69527(3) 0.63785(3) 0.02699(12) Uani 1 1 d . . . . .
N1 N 0.8780(5) 1.1652(3) 0.0967(3) 0.0216(14) Uani 1 1 d . . . . .
N2 N 0.8287(6) 1.2077(3) 0.1238(4) 0.0245(14) Uani 1 1 d . . . . .
N3 N 0.7841(5) 1.1707(3) 0.1628(3) 0.0217(14) Uani 1 1 d . . . . .
N4 N 0.8446(5) 1.0157(3) 0.0315(3) 0.0182(13) Uani 1 1 d . . . . .
N6 N 0.1130(5) 0.5163(3) 0.2259(3) 0.0207(13) Uani 1 1 d . . . . .
N7 N 0.1531(5) 0.4753(3) 0.1912(3) 0.0230(14) Uani 1 1 d . . . . .
N8 N 0.2079(5) 0.5158(3) 0.1596(3) 0.0204(13) Uani 1 1 d . . . . .
N9 N 0.1652(5) 0.6574(3) 0.3136(3) 0.0199(13) Uani 1 1 d . . . . .
N10 N 0.3112(5) 0.7458(3) 0.0994(3) 0.0225(14) Uani 1 1 d . . . . .
N11 N 0.8713(5) 0.8280(3) 0.4476(3) 0.0200(13) Uani 1 1 d . . . . .
N12 N 0.8200(6) 0.8681(3) 0.4766(3) 0.0225(14) Uani 1 1 d . . . . .
N13 N 0.7786(5) 0.8287(3) 0.5148(3) 0.0193(13) Uani 1 1 d . . . . .
N14 N 0.8436(5) 0.6845(3) 0.3756(3) 0.0162(12) Uani 1 1 d . . . . .
O1 O 0.9303(5) 1.0533(3) -0.0470(3) 0.0244(12) Uani 1 1 d . . . . .
O2 O 0.8020(4) 0.9132(3) -0.0830(3) 0.0200(11) Uani 1 1 d . . . . .
O3 O 0.7423(5) 0.7181(3) 0.1168(3) 0.0366(15) Uani 1 1 d . . . . .
O4 O 0.5080(5) 1.2776(3) 0.2930(3) 0.0386(16) Uani 1 1 d . . . . .
O5 O 0.0700(4) 0.6138(3) 0.3840(3) 0.0258(12) Uani 1 1 d . . . . .
O6 O 0.2003(4) 0.7518(3) 0.4333(3) 0.0220(11) Uani 1 1 d . . . . .
O7 O 0.2699(5) 0.9582(3) 0.2401(3) 0.0319(14) Uani 1 1 d . . . . .
O8 O 0.3929(7) 0.4011(4) -0.0180(4) 0.061(2) Uani 1 1 d . . . . .
O9 O 0.9346(4) 0.7232(3) 0.2996(3) 0.0232(12) Uani 1 1 d . . . . .
O10 O 0.7886(4) 0.5887(3) 0.2535(3) 0.0224(11) Uani 1 1 d . . . . .
O11 O 0.7400(5) 0.3839(3) 0.4460(3) 0.0314(14) Uani 1 1 d . . . . .
O12 O 0.5000(5) 0.9289(4) 0.6476(3) 0.0387(16) Uani 1 1 d . . . . .
C1 C 0.8042(6) 1.1069(4) 0.1612(4) 0.0175(14) Uani 1 1 d . . . . .
C2 C 0.8663(6) 1.1035(4) 0.1176(4) 0.0193(15) Uani 1 1 d . . . . .
C3 C 0.9362(7) 1.1879(4) 0.0493(4) 0.0261(17) Uani 1 1 d . . . . .
H3A H 0.9031 1.1634 0.0070 0.039 Uiso 1 1 calc R U . . .
H3B H 1.0150 1.1806 0.0656 0.039 Uiso 1 1 calc R U . . .
H3C H 0.9295 1.2348 0.0437 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9119(6) 1.0452(4) 0.0943(4) 0.0188(15) Uani 1 1 d . . . . .
H4A H 0.9873 1.0588 0.0909 0.023 Uiso 1 1 calc R U . . .
H4B H 0.9192 1.0117 0.1275 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8618(6) 1.0199(4) -0.0283(4) 0.0181(14) Uani 1 1 d . . . . .
C6 C 0.7630(6) 0.9691(4) -0.0603(4) 0.0185(15) Uani 1 1 d . . . . .
H6 H 0.7014 0.9871 -0.0940 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7450(6) 0.9674(4) 0.0101(4) 0.0180(15) Uani 1 1 d . . . . .
H7 H 0.6763 0.9881 0.0111 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7137(7) 0.8646(4) -0.1165(4) 0.0280(17) Uani 1 1 d . U . . .
H8A H 0.6619 0.8834 -0.1541 0.034 Uiso 1 1 calc R U . A 1
H8B H 0.6715 0.8486 -0.0862 0.034 Uiso 1 1 calc R U . A 1
C9 C 0.769(4) 0.8068(15) -0.141(2) 0.024(3) Uani 0.71(5) 1 d . U P B 1
C10 C 0.760(2) 0.7453(10) -0.1198(12) 0.032(4) Uani 0.71(5) 1 d . U P B 1
H10 H 0.7193 0.7362 -0.0890 0.039 Uiso 0.71(5) 1 calc R U P B 1
C11 C 0.810(2) 0.6955(9) -0.1438(14) 0.042(5) Uani 0.71(5) 1 d . U P B 1
H11 H 0.8036 0.6523 -0.1294 0.051 Uiso 0.71(5) 1 calc R U P B 1
C12 C 0.8691(19) 0.7099(11) -0.1891(13) 0.043(5) Uani 0.71(5) 1 d . U P B 1
H12 H 0.9019 0.6763 -0.2067 0.052 Uiso 0.71(5) 1 calc R U P B 1
C13 C 0.8796(17) 0.7751(12) -0.2085(8) 0.033(4) Uani 0.71(5) 1 d . U P B 1
H13 H 0.9209 0.7855 -0.2386 0.040 Uiso 0.71(5) 1 calc R U P B 1
C14 C 0.8315(18) 0.8225(10) -0.1845(10) 0.025(3) Uani 0.71(5) 1 d . U P B 1
H14 H 0.8399 0.8664 -0.1969 0.030 Uiso 0.71(5) 1 calc R U P B 1
C9' C 0.759(10) 0.813(4) -0.137(5) 0.029(6) Uani 0.29(5) 1 d . U P B 2
C10' C 0.756(6) 0.755(3) -0.103(3) 0.035(7) Uani 0.29(5) 1 d . U P B 2
H10' H 0.7247 0.7548 -0.0670 0.042 Uiso 0.29(5) 1 calc R U P B 2
C11' C 0.797(4) 0.699(2) -0.120(3) 0.039(7) Uani 0.29(5) 1 d . U P B 2
H11' H 0.7929 0.6599 -0.0966 0.047 Uiso 0.29(5) 1 calc R U P B 2
C12' C 0.844(5) 0.700(2) -0.171(3) 0.037(7) Uani 0.29(5) 1 d . U P B 2
H12' H 0.8710 0.6600 -0.1819 0.045 Uiso 0.29(5) 1 calc R U P B 2
C13' C 0.857(5) 0.751(3) -0.208(2) 0.037(6) Uani 0.29(5) 1 d . U P B 2
H13' H 0.8949 0.7507 -0.2405 0.044 Uiso 0.29(5) 1 calc R U P B 2
C14' C 0.805(5) 0.808(3) -0.191(3) 0.031(7) Uani 0.29(5) 1 d . U P B 2
H14' H 0.8022 0.8441 -0.2176 0.038 Uiso 0.29(5) 1 calc R U P B 2
C15 C 0.7496(6) 0.9029(3) 0.0414(4) 0.0178(14) Uani 1 1 d . . . . .
C16 C 0.6509(7) 0.8670(4) 0.0413(4) 0.0267(17) Uani 1 1 d . . . . .
H16 H 0.5824 0.8853 0.0239 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6503(7) 0.8053(4) 0.0658(5) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.5819 0.7814 0.0648 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7504(7) 0.7784(4) 0.0921(4) 0.0279(18) Uani 1 1 d . . . . .
C19 C 0.8501(7) 0.8137(4) 0.0927(4) 0.0272(18) Uani 1 1 d . . . . .
H19 H 0.9187 0.7958 0.1109 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8492(6) 0.8751(4) 0.0666(4) 0.0242(17) Uani 1 1 d . . . . .
H20 H 0.9173 0.8984 0.0659 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8432(8) 0.6879(4) 0.1395(5) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.8787 0.6850 0.1042 0.051 Uiso 1 1 calc R U . . .
H21B H 0.8268 0.6437 0.1529 0.051 Uiso 1 1 calc R U . . .
H21C H 0.8934 0.7142 0.1771 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7175(6) 1.2010(4) 0.1981(4) 0.0231(16) Uani 1 1 d . . . . .
C23 C 0.6256(7) 1.2314(5) 0.1643(4) 0.032(2) Uani 1 1 d . . . . .
H23 H 0.6088 1.2342 0.1181 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5582(7) 1.2577(5) 0.1978(5) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.4958 1.2792 0.1748 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5823(7) 1.2527(4) 0.2654(5) 0.0303(19) Uani 1 1 d . . . . .
C26 C 0.6757(8) 1.2243(5) 0.2989(5) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.6941 1.2227 0.3453 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7435(7) 1.1980(4) 0.2649(4) 0.032(2) Uani 1 1 d . . . . .
H27 H 0.8075 1.1780 0.2880 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5266(8) 1.2709(5) 0.3621(5) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.5330 1.2246 0.3718 0.059 Uiso 1 1 calc R U . . .
H28B H 0.4641 1.2862 0.3754 0.059 Uiso 1 1 calc R U . . .
H28C H 0.5955 1.2972 0.3863 0.059 Uiso 1 1 calc R U . . .
N5 N 0.697(3) 0.9459(10) 0.2445(11) 0.019(4) Uani 0.64(4) 1 d D U P C 1
C29 C 0.684(2) 0.9456(11) 0.3050(10) 0.024(4) Uani 0.64(4) 1 d D U P C 1
H29 H 0.6964 0.9857 0.3308 0.029 Uiso 0.64(4) 1 calc R U P C 1
C30 C 0.6526(15) 0.8880(13) 0.3305(10) 0.029(4) Uani 0.64(4) 1 d D U P C 1
H30 H 0.6390 0.8891 0.3722 0.035 Uiso 0.64(4) 1 calc R U P C 1
C31 C 0.6413(14) 0.8293(12) 0.2951(12) 0.030(4) Uani 0.64(4) 1 d D U P C 1
H31 H 0.6221 0.7895 0.3128 0.036 Uiso 0.64(4) 1 calc R U P C 1
C32 C 0.658(2) 0.8287(11) 0.2331(13) 0.038(4) Uani 0.64(4) 1 d D U P C 1
H32 H 0.6490 0.7892 0.2067 0.046 Uiso 0.64(4) 1 calc R U P C 1
C33 C 0.690(2) 0.8896(10) 0.2117(11) 0.028(4) Uani 0.64(4) 1 d D U P C 1
H33 H 0.7071 0.8900 0.1710 0.034 Uiso 0.64(4) 1 calc R U P C 1
N5' N 0.703(6) 0.9598(17) 0.254(2) 0.024(6) Uani 0.36(4) 1 d D U P C 2
C29' C 0.687(4) 0.9672(18) 0.3142(18) 0.027(6) Uani 0.36(4) 1 d D U P C 2
H29' H 0.6937 1.0101 0.3340 0.032 Uiso 0.36(4) 1 calc R U P C 2
C30' C 0.662(3) 0.914(2) 0.3475(17) 0.033(6) Uani 0.36(4) 1 d D U P C 2
H30' H 0.6551 0.9196 0.3906 0.040 Uiso 0.36(4) 1 calc R U P C 2
C31' C 0.647(3) 0.8516(19) 0.318(2) 0.030(6) Uani 0.36(4) 1 d D U P C 2
H31' H 0.6316 0.8146 0.3409 0.036 Uiso 0.36(4) 1 calc R U P C 2
C32' C 0.655(3) 0.8431(16) 0.2539(19) 0.031(6) Uani 0.36(4) 1 d D U P C 2
H32' H 0.6442 0.8011 0.2318 0.037 Uiso 0.36(4) 1 calc R U P C 2
C33' C 0.678(4) 0.9011(17) 0.2245(18) 0.031(6) Uani 0.36(4) 1 d D U P C 2
H33' H 0.6768 0.8974 0.1796 0.037 Uiso 0.36(4) 1 calc R U P C 2
C34 C 0.2024(6) 0.5803(4) 0.1730(4) 0.0160(14) Uani 1 1 d . . . . .
C35 C 0.1400(6) 0.5803(4) 0.2170(4) 0.0173(14) Uani 1 1 d . . . . .
C36 C 0.0478(7) 0.4891(4) 0.2683(4) 0.0274(18) Uani 1 1 d . . . . .
H36A H 0.0539 0.4418 0.2708 0.041 Uiso 1 1 calc R U . . .
H36B H -0.0304 0.4969 0.2498 0.041 Uiso 1 1 calc R U . . .
H36C H 0.0765 0.5106 0.3124 0.041 Uiso 1 1 calc R U . . .
C37 C 0.0994(6) 0.6368(4) 0.2470(4) 0.0212(16) Uani 1 1 d . . . . .
H37A H 0.0988 0.6746 0.2190 0.025 Uiso 1 1 calc R U . . .
H37B H 0.0217 0.6244 0.2471 0.025 Uiso 1 1 calc R U . . .
C38 C 0.1425(6) 0.6489(4) 0.3708(4) 0.0203(15) Uani 1 1 d . . . . .
C39 C 0.2398(6) 0.6976(4) 0.4082(4) 0.0192(15) Uani 1 1 d . . . . .
H39 H 0.2990 0.6774 0.4415 0.023 Uiso 1 1 calc R U . . .
C40 C 0.2645(6) 0.7056(4) 0.3403(4) 0.0191(15) Uani 1 1 d . . . . .
H40 H 0.3344 0.6862 0.3397 0.023 Uiso 1 1 calc R U . . .
C41 C 0.2892(7) 0.7976(4) 0.4717(4) 0.0266(17) Uani 1 1 d D U . . .
H41A H 0.3395 0.8124 0.4455 0.032 Uiso 1 1 calc R U . D 1
H41B H 0.3329 0.7772 0.5111 0.032 Uiso 1 1 calc R U . D 1
C42 C 0.234(4) 0.8545(10) 0.4910(18) 0.031(2) Uani 0.54(2) 1 d D U P E 1
C43 C 0.2394(19) 0.9142(8) 0.4619(11) 0.034(3) Uani 0.54(2) 1 d D U P E 1
H43 H 0.2776 0.9200 0.4295 0.041 Uiso 0.54(2) 1 calc R U P E 1
C44 C 0.1865(17) 0.9659(8) 0.4816(12) 0.038(3) Uani 0.54(2) 1 d D U P E 1
H44 H 0.1887 1.0069 0.4622 0.046 Uiso 0.54(2) 1 calc R U P E 1
C45 C 0.1325(17) 0.9576(9) 0.5281(12) 0.039(3) Uani 0.54(2) 1 d D U P E 1
H45 H 0.0994 0.9934 0.5418 0.047 Uiso 0.54(2) 1 calc R U P E 1
C46 C 0.1249(17) 0.8964(11) 0.5564(10) 0.039(3) Uani 0.54(2) 1 d D U P E 1
H46 H 0.0862 0.8908 0.5886 0.047 Uiso 0.54(2) 1 calc R U P E 1
C47 C 0.1740(17) 0.8450(9) 0.5369(10) 0.034(2) Uani 0.54(2) 1 d D U P E 1
H47 H 0.1672 0.8032 0.5544 0.041 Uiso 0.54(2) 1 calc R U P E 1
C42' C 0.242(4) 0.8598(12) 0.486(2) 0.032(3) Uani 0.46(2) 1 d D U P E 2
C43' C 0.243(2) 0.9095(10) 0.4423(13) 0.034(3) Uani 0.46(2) 1 d D U P E 2
H43' H 0.2749 0.9050 0.4072 0.041 Uiso 0.46(2) 1 calc R U P E 2
C44' C 0.194(2) 0.9663(9) 0.4527(14) 0.038(3) Uani 0.46(2) 1 d D U P E 2
H44' H 0.1951 1.0020 0.4254 0.046 Uiso 0.46(2) 1 calc R U P E 2
C45' C 0.144(2) 0.9710(10) 0.5016(14) 0.040(3) Uani 0.46(2) 1 d D U P E 2
H45' H 0.1109 1.0100 0.5073 0.048 Uiso 0.46(2) 1 calc R U P E 2
C46' C 0.140(2) 0.9196(12) 0.5441(12) 0.038(3) Uani 0.46(2) 1 d D U P E 2
H46' H 0.1013 0.9227 0.5765 0.046 Uiso 0.46(2) 1 calc R U P E 2
C47' C 0.193(2) 0.8651(11) 0.5368(11) 0.034(3) Uani 0.46(2) 1 d D U P E 2
H47' H 0.1962 0.8310 0.5664 0.041 Uiso 0.46(2) 1 calc R U P E 2
C48 C 0.2607(6) 0.7725(4) 0.3134(4) 0.0209(16) Uani 1 1 d . . . . .
C49 C 0.3601(7) 0.8100(4) 0.3171(4) 0.0251(17) Uani 1 1 d . . . . .
H49 H 0.4289 0.7924 0.3355 0.030 Uiso 1 1 calc R U . . .
C50 C 0.3597(7) 0.8728(4) 0.2942(5) 0.0294(19) Uani 1 1 d . . . . .
H50 H 0.4281 0.8985 0.2984 0.035 Uiso 1 1 calc R U . . .
C51 C 0.2602(7) 0.8980(4) 0.2653(4) 0.0264(18) Uani 1 1 d . . . . .
C52 C 0.1598(7) 0.8618(4) 0.2616(4) 0.0270(18) Uani 1 1 d . . . . .
H52 H 0.0912 0.8793 0.2424 0.032 Uiso 1 1 calc R U . . .
C53 C 0.1614(6) 0.7998(4) 0.2865(4) 0.0234(17) Uani 1 1 d . . . . .
H53 H 0.0930 0.7755 0.2852 0.028 Uiso 1 1 calc R U . . .
C54 C 0.1694(8) 0.9844(5) 0.2074(5) 0.037(2) Uani 1 1 d . . . . .
H54A H 0.1264 0.9540 0.1708 0.055 Uiso 1 1 calc R U . . .
H54B H 0.1865 1.0268 0.1904 0.055 Uiso 1 1 calc R U . . .
H54C H 0.1258 0.9907 0.2383 0.055 Uiso 1 1 calc R U . . .
C55 C 0.2600(7) 0.4873(4) 0.1153(4) 0.0239(16) Uani 1 1 d . . . . .
C56 C 0.1920(8) 0.4613(5) 0.0550(5) 0.038(2) Uani 1 1 d . . . . .
H56 H 0.1140 0.4638 0.0435 0.046 Uiso 1 1 calc R U . . .
C57 C 0.2396(9) 0.4317(6) 0.0120(5) 0.049(3) Uani 1 1 d . . . . .
H57 H 0.1940 0.4127 -0.0291 0.058 Uiso 1 1 calc R U . . .
C58 C 0.3544(9) 0.4297(5) 0.0288(5) 0.041(2) Uani 1 1 d . . . . .
C59 C 0.4210(8) 0.4552(5) 0.0893(5) 0.040(2) Uani 1 1 d . . . . .
H59 H 0.4991 0.4529 0.1013 0.048 Uiso 1 1 calc R U . . .
C60 C 0.3717(8) 0.4845(5) 0.1325(5) 0.035(2) Uani 1 1 d . . . . .
H60 H 0.4164 0.5025 0.1742 0.042 Uiso 1 1 calc R U . . .
C61 C 0.5081(12) 0.3937(7) -0.0025(7) 0.070(4) Uani 1 1 d . . . . .
H61A H 0.5505 0.4369 0.0090 0.104 Uiso 1 1 calc R U . . .
H61B H 0.5244 0.3735 -0.0407 0.104 Uiso 1 1 calc R U . . .
H61C H 0.5291 0.3657 0.0347 0.104 Uiso 1 1 calc R U . . .
C62 C 0.3263(6) 0.7514(4) 0.0405(4) 0.0261(17) Uani 1 1 d . . . . .
H62 H 0.3164 0.7132 0.0121 0.031 Uiso 1 1 calc R U . . .
C63 C 0.3565(7) 0.8119(4) 0.0193(4) 0.0279(18) Uani 1 1 d . . . . .
H63 H 0.3677 0.8147 -0.0230 0.033 Uiso 1 1 calc R U . . .
C64 C 0.3701(7) 0.8676(4) 0.0593(5) 0.031(2) Uani 1 1 d . . . . .
H64 H 0.3905 0.9091 0.0452 0.037 Uiso 1 1 calc R U . . .
C65 C 0.3535(8) 0.8620(4) 0.1202(5) 0.037(2) Uani 1 1 d . . . . .
H65 H 0.3618 0.8996 0.1490 0.044 Uiso 1 1 calc R U . . .
C66 C 0.3245(8) 0.8002(4) 0.1387(5) 0.035(2) Uani 1 1 d . . . . .
H66 H 0.3136 0.7962 0.1809 0.042 Uiso 1 1 calc R U . . .
C67 C 0.8008(6) 0.7651(4) 0.5113(4) 0.0173(14) Uani 1 1 d . . . . .
C68 C 0.8629(6) 0.7655(4) 0.4668(4) 0.0164(14) Uani 1 1 d . . . . .
C69 C 0.9293(7) 0.8544(4) 0.4020(4) 0.0248(17) Uani 1 1 d . . . . .
H69A H 0.9186 0.9010 0.3972 0.037 Uiso 1 1 calc R U . . .
H69B H 0.8994 0.8304 0.3591 0.037 Uiso 1 1 calc R U . . .
H69C H 1.0089 0.8494 0.4190 0.037 Uiso 1 1 calc R U . . .
C70 C 0.9110(6) 0.7106(4) 0.4402(4) 0.0198(15) Uani 1 1 d . . . . .
H70A H 0.9861 0.7263 0.4376 0.024 Uiso 1 1 calc R U . . .
H70B H 0.9193 0.6748 0.4710 0.024 Uiso 1 1 calc R U . . .
C71 C 0.8628(6) 0.6914(4) 0.3162(4) 0.0184(15) Uani 1 1 d . . . . .
C72 C 0.7594(6) 0.6447(4) 0.2819(4) 0.0209(15) Uani 1 1 d . . . . .
H72 H 0.7003 0.6669 0.2505 0.025 Uiso 1 1 calc R U . . .
C73 C 0.7409(6) 0.6395(4) 0.3517(4) 0.0190(15) Uani 1 1 d . . . . .
H73 H 0.6737 0.6606 0.3548 0.023 Uiso 1 1 calc R U . . .
C74 C 0.6920(7) 0.5460(4) 0.2173(4) 0.0288(18) Uani 1 1 d . . . . .
H74A H 0.6476 0.5683 0.1794 0.035 Uiso 1 1 calc R U . . .
H74B H 0.6444 0.5340 0.2459 0.035 Uiso 1 1 calc R U . . .
C75 C 0.7335(7) 0.4859(4) 0.1941(5) 0.032(2) Uani 1 1 d . . . . .
C76 C 0.7582(9) 0.4849(5) 0.1353(5) 0.044(2) Uani 1 1 d . . . . .
H76 H 0.7444 0.5211 0.1082 0.053 Uiso 1 1 calc R U . . .
C77 C 0.8040(11) 0.4304(6) 0.1147(7) 0.062(3) Uani 1 1 d . . . . .
H77 H 0.8229 0.4305 0.0745 0.074 Uiso 1 1 calc R U . . .
C78 C 0.8211(10) 0.3778(6) 0.1525(7) 0.061(4) Uani 1 1 d . . . . .
H78 H 0.8506 0.3407 0.1384 0.073 Uiso 1 1 calc R U . . .
C79 C 0.7951(9) 0.3786(5) 0.2121(7) 0.058(3) Uani 1 1 d . . . . .
H79 H 0.8078 0.3420 0.2388 0.070 Uiso 1 1 calc R U . . .
C80 C 0.7508(8) 0.4326(5) 0.2328(5) 0.039(2) Uani 1 1 d . . . . .
H80 H 0.7326 0.4328 0.2733 0.046 Uiso 1 1 calc R U . . .
C81 C 0.7457(6) 0.5729(4) 0.3799(4) 0.0194(15) Uani 1 1 d . . . . .
C82 C 0.8436(6) 0.5430(4) 0.3983(4) 0.0255(17) Uani 1 1 d . . . . .
H82 H 0.9106 0.5659 0.3953 0.031 Uiso 1 1 calc R U . . .
C83 C 0.8458(7) 0.4800(4) 0.4213(4) 0.0257(17) Uani 1 1 d . . . . .
H83 H 0.9138 0.4604 0.4346 0.031 Uiso 1 1 calc R U . . .
C84 C 0.7471(7) 0.4458(4) 0.4248(4) 0.0255(17) Uani 1 1 d . . . . .
C85 C 0.6480(7) 0.4753(4) 0.4061(5) 0.0305(19) Uani 1 1 d . . . . .
H85 H 0.5806 0.4522 0.4082 0.037 Uiso 1 1 calc R U . . .
C86 C 0.6482(7) 0.5384(4) 0.3846(5) 0.0298(19) Uani 1 1 d . . . . .
H86 H 0.5807 0.5586 0.3728 0.036 Uiso 1 1 calc R U . . .
C87 C 0.8366(8) 0.3497(5) 0.4538(5) 0.034(2) Uani 1 1 d . . . . .
H87A H 0.8566 0.3486 0.4125 0.052 Uiso 1 1 calc R U . . .
H87B H 0.8213 0.3048 0.4656 0.052 Uiso 1 1 calc R U . . .
H87C H 0.8984 0.3723 0.4886 0.052 Uiso 1 1 calc R U . . .
C88 C 0.7105(6) 0.8568(4) 0.5507(4) 0.0218(16) Uani 1 1 d . . . . .
C89 C 0.6161(8) 0.8845(5) 0.5176(4) 0.032(2) Uani 1 1 d . . . . .
H89 H 0.5974 0.8862 0.4712 0.038 Uiso 1 1 calc R U . . .
C90 C 0.5481(8) 0.9101(5) 0.5512(5) 0.036(2) Uani 1 1 d . . . . .
H90 H 0.4845 0.9305 0.5283 0.043 Uiso 1 1 calc R U . . .
C91 C 0.5743(7) 0.9055(4) 0.6189(4) 0.0278(18) Uani 1 1 d . . . . .
C92 C 0.6686(8) 0.8772(5) 0.6515(4) 0.034(2) Uani 1 1 d . . . . .
H92 H 0.6863 0.8741 0.6978 0.041 Uiso 1 1 calc R U . . .
C93 C 0.7382(7) 0.8531(4) 0.6177(4) 0.0297(19) Uani 1 1 d . . . . .
H93 H 0.8038 0.8343 0.6405 0.036 Uiso 1 1 calc R U . . .
C94 C 0.5182(8) 0.9224(5) 0.7159(5) 0.040(2) Uani 1 1 d . . . . .
H94A H 0.5280 0.8765 0.7260 0.059 Uiso 1 1 calc R U . . .
H94B H 0.4541 0.9358 0.7287 0.059 Uiso 1 1 calc R U . . .
H94C H 0.5852 0.9503 0.7402 0.059 Uiso 1 1 calc R U . . .
N15 N 0.7036(6) 0.6074(4) 0.5981(4) 0.0288(15) Uani 1 1 d . U . . .
C95 C 0.692(4) 0.599(2) 0.655(2) 0.030(6) Uani 0.42(7) 1 d . U P F 1
H95 H 0.7106 0.6363 0.6852 0.035 Uiso 0.42(7) 1 calc R U P F 1
C96 C 0.653(4) 0.540(3) 0.676(2) 0.037(6) Uani 0.42(7) 1 d . U P F 1
H96 H 0.6321 0.5385 0.7154 0.044 Uiso 0.42(7) 1 calc R U P F 1
C97 C 0.647(3) 0.485(2) 0.638(3) 0.035(7) Uani 0.42(7) 1 d . U P F 1
H97 H 0.6257 0.4440 0.6529 0.042 Uiso 0.42(7) 1 calc R U P F 1
C98 C 0.670(4) 0.487(2) 0.581(3) 0.040(6) Uani 0.42(7) 1 d . U P F 1
H98 H 0.6641 0.4480 0.5545 0.048 Uiso 0.42(7) 1 calc R U P F 1
C99 C 0.701(6) 0.547(2) 0.560(2) 0.032(6) Uani 0.42(7) 1 d . U P F 1
H99 H 0.7219 0.5487 0.5199 0.038 Uiso 0.42(7) 1 calc R U P F 1
C95' C 0.681(3) 0.6164(16) 0.6605(14) 0.027(4) Uani 0.58(7) 1 d . U P F 2
H95' H 0.6845 0.6592 0.6799 0.033 Uiso 0.58(7) 1 calc R U P F 2
C96' C 0.655(3) 0.5623(18) 0.6909(19) 0.040(5) Uani 0.58(7) 1 d . U P F 2
H96' H 0.6447 0.5676 0.7333 0.048 Uiso 0.58(7) 1 calc R U P F 2
C97' C 0.643(2) 0.499(2) 0.662(2) 0.042(6) Uani 0.58(7) 1 d . U P F 2
H97' H 0.6240 0.4621 0.6832 0.050 Uiso 0.58(7) 1 calc R U P F 2
C98' C 0.659(3) 0.4927(16) 0.601(2) 0.042(6) Uani 0.58(7) 1 d . U P F 2
H98' H 0.6504 0.4508 0.5793 0.050 Uiso 0.58(7) 1 calc R U P F 2
C99' C 0.688(4) 0.5494(17) 0.573(2) 0.037(5) Uani 0.58(7) 1 d . U P F 2
H99' H 0.6963 0.5438 0.5306 0.045 Uiso 0.58(7) 1 calc R U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N5' 177.5(18) . . ?
C1 Pt1 N5 172.4(6) . . ?
C1 Pt1 I2 90.3(2) . . ?
N5' Pt1 I2 87.2(19) . . ?
N5 Pt1 I2 90.6(9) . . ?
C1 Pt1 I1 87.9(2) . . ?
N5' Pt1 I1 94.6(19) . . ?
N5 Pt1 I1 91.2(9) . . ?
I2 Pt1 I1 178.20(3) . . ?
C34 Pt2 N10 173.6(3) . . ?
C34 Pt2 I3 88.8(2) . . ?
N10 Pt2 I3 90.56(18) . . ?
C34 Pt2 I4 89.7(2) . . ?
N10 Pt2 I4 91.26(18) . . ?
I3 Pt2 I4 176.40(2) . . ?
C67 Pt3 N15 176.5(3) . . ?
C67 Pt3 I6 90.0(2) . . ?
N15 Pt3 I6 89.7(2) . . ?
C67 Pt3 I5 88.9(2) . . ?
N15 Pt3 I5 91.5(2) . . ?
I6 Pt3 I5 178.76(2) . . ?
N2 N1 C2 112.8(7) . . ?
N2 N1 C3 119.1(6) . . ?
C2 N1 C3 128.2(7) . . ?
N1 N2 N3 103.0(6) . . ?
N2 N3 C1 114.0(6) . . ?
N2 N3 C22 118.4(6) . . ?
C1 N3 C22 127.5(7) . . ?
C5 N4 C4 129.1(6) . . ?
C5 N4 C7 96.1(6) . . ?
C4 N4 C7 134.5(6) . . ?
N7 N6 C35 112.8(6) . . ?
N7 N6 C36 118.8(6) . . ?
C35 N6 C36 128.4(7) . . ?
N6 N7 N8 103.1(6) . . ?
N7 N8 C34 113.8(6) . . ?
N7 N8 C55 118.2(6) . . ?
C34 N8 C55 127.9(6) . . ?
C38 N9 C37 130.2(6) . . ?
C38 N9 C40 96.2(6) . . ?
C37 N9 C40 132.4(6) . . ?
C62 N10 C66 118.7(7) . . ?
C62 N10 Pt2 124.4(6) . . ?
C66 N10 Pt2 116.8(6) . . ?
N12 N11 C68 112.3(6) . . ?
N12 N11 C69 119.0(6) . . ?
C68 N11 C69 128.6(6) . . ?
N11 N12 N13 103.1(6) . . ?
N12 N13 C67 114.7(6) . . ?
N12 N13 C88 117.3(6) . . ?
C67 N13 C88 127.9(6) . . ?
C71 N14 C70 129.2(6) . . ?
C71 N14 C73 96.5(6) . . ?
C70 N14 C73 134.1(6) . . ?
C6 O2 C8 112.7(6) . . ?
C18 O3 C21 116.5(7) . . ?
C25 O4 C28 116.9(7) . . ?
C39 O6 C41 112.1(6) . . ?
C51 O7 C54 116.7(7) . . ?
C58 O8 C61 118.1(10) . . ?
C72 O10 C74 111.9(6) . . ?
C84 O11 C87 115.6(6) . . ?
C91 O12 C94 118.3(7) . . ?
N3 C1 C2 103.9(6) . . ?
N3 C1 Pt1 129.0(6) . . ?
C2 C1 Pt1 127.0(6) . . ?
N1 C2 C1 106.3(6) . . ?
N1 C2 C4 124.5(7) . . ?
C1 C2 C4 129.2(7) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C4 C2 114.1(6) . . ?
N4 C4 H4A 108.7 . . ?
C2 C4 H4A 108.7 . . ?
N4 C4 H4B 108.7 . . ?
C2 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O1 C5 N4 131.7(7) . . ?
O1 C5 C6 135.9(7) . . ?
N4 C5 C6 92.4(6) . . ?
O2 C6 C5 109.4(6) . . ?
O2 C6 C7 116.9(6) . . ?
C5 C6 C7 85.4(5) . . ?
O2 C6 H6 114.0 . . ?
C5 C6 H6 114.0 . . ?
C7 C6 H6 114.0 . . ?
N4 C7 C15 118.0(6) . . ?
N4 C7 C6 86.0(5) . . ?
C15 C7 C6 117.3(6) . . ?
N4 C7 H7 111.1 . . ?
C15 C7 H7 111.1 . . ?
C6 C7 H7 111.1 . . ?
C9' C8 O2 109(6) . . ?
O2 C8 C9 107.0(19) . . ?
O2 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C14 121.6(17) . . ?
C10 C9 C8 122(2) . . ?
C14 C9 C8 116(2) . . ?
C9 C10 C11 119.5(19) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.5(16) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.2(14) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.4(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 119.7(17) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C8 C9' C10' 117(6) . . ?
C8 C9' C14' 129(7) . . ?
C10' C9' C14' 114(5) . . ?
C11' C10' C9' 122(5) . . ?
C11' C10' H10' 118.8 . . ?
C9' C10' H10' 118.8 . . ?
C12' C11' C10' 119(4) . . ?
C12' C11' H11' 120.7 . . ?
C10' C11' H11' 120.7 . . ?
C13' C12' C11' 127(5) . . ?
C13' C12' H12' 116.4 . . ?
C11' C12' H12' 116.4 . . ?
C12' C13' C14' 112(5) . . ?
C12' C13' H13' 124.1 . . ?
C14' C13' H13' 124.1 . . ?
C9' C14' C13' 126(5) . . ?
C9' C14' H14' 117.0 . . ?
C13' C14' H14' 117.0 . . ?
C16 C15 C20 118.5(7) . . ?
C16 C15 C7 119.1(7) . . ?
C20 C15 C7 122.2(6) . . ?
C17 C16 C15 121.3(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.8(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O3 C18 C19 124.5(8) . . ?
O3 C18 C17 115.9(7) . . ?
C19 C18 C17 119.6(8) . . ?
C20 C19 C18 119.9(8) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.8(7) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.2(7) . . ?
C27 C22 N3 119.7(7) . . ?
C23 C22 N3 120.1(7) . . ?
C24 C23 C22 120.1(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(8) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
O4 C25 C26 125.2(9) . . ?
O4 C25 C24 114.8(8) . . ?
C26 C25 C24 119.9(8) . . ?
C25 C26 C27 120.1(9) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 119.8(8) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 N5 C29 118.7(12) . . ?
C33 N5 Pt1 119.0(11) . . ?
C29 N5 Pt1 121.7(12) . . ?
N5 C29 C30 121.3(15) . . ?
N5 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 119.7(14) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.5(13) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 116.5(15) . . ?
C31 C32 H32 121.8 . . ?
C33 C32 H32 121.8 . . ?
N5 C33 C32 124.0(14) . . ?
N5 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C33' N5' C29' 118(2) . . ?
C33' N5' Pt1 118(2) . . ?
C29' N5' Pt1 124(2) . . ?
N5' C29' C30' 121(2) . . ?
N5' C29' H29' 119.3 . . ?
C30' C29' H29' 119.3 . . ?
C31' C30' C29' 120(2) . . ?
C31' C30' H30' 120.2 . . ?
C29' C30' H30' 120.2 . . ?
C30' C31' C32' 119.9(19) . . ?
C30' C31' H31' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C31' C32' C33' 115(2) . . ?
C31' C32' H32' 122.3 . . ?
C33' C32' H32' 122.3 . . ?
N5' C33' C32' 125(2) . . ?
N5' C33' H33' 117.5 . . ?
C32' C33' H33' 117.5 . . ?
N8 C34 C35 103.9(6) . . ?
N8 C34 Pt2 128.9(5) . . ?
C35 C34 Pt2 127.1(6) . . ?
N6 C35 C34 106.4(6) . . ?
N6 C35 C37 123.9(7) . . ?
C34 C35 C37 129.5(7) . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 C35 114.5(6) . . ?
N9 C37 H37A 108.6 . . ?
C35 C37 H37A 108.6 . . ?
N9 C37 H37B 108.6 . . ?
C35 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
O5 C38 N9 130.7(8) . . ?
O5 C38 C39 136.7(8) . . ?
N9 C38 C39 92.6(6) . . ?
O6 C39 C38 110.0(6) . . ?
O6 C39 C40 116.1(6) . . ?
C38 C39 C40 85.8(6) . . ?
O6 C39 H39 113.9 . . ?
C38 C39 H39 113.9 . . ?
C40 C39 H39 113.9 . . ?
N9 C40 C48 117.5(6) . . ?
N9 C40 C39 85.3(5) . . ?
C48 C40 C39 117.7(6) . . ?
N9 C40 H40 111.3 . . ?
C48 C40 H40 111.3 . . ?
C39 C40 H40 111.3 . . ?
O6 C41 C42' 109(2) . . ?
O6 C41 C42 106(2) . . ?
O6 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O6 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C43 C42 C47 120.9(13) . . ?
C43 C42 C41 120.6(14) . . ?
C47 C42 C41 118.4(13) . . ?
C42 C43 C44 118.4(16) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C45 C44 C43 120.7(16) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.8(15) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.3(17) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C42 119.7(16) . . ?
C46 C47 H47 120.1 . . ?
C42 C47 H47 120.1 . . ?
C43' C42' C47' 122.2(14) . . ?
C43' C42' C41 116.5(16) . . ?
C47' C42' C41 121.2(15) . . ?
C42' C43' C44' 117.0(18) . . ?
C42' C43' H43' 121.5 . . ?
C44' C43' H43' 121.5 . . ?
C45' C44' C43' 120.9(18) . . ?
C45' C44' H44' 119.5 . . ?
C43' C44' H44' 119.5 . . ?
C44' C45' C46' 122.0(16) . . ?
C44' C45' H45' 119.0 . . ?
C46' C45' H45' 119.0 . . ?
C47' C46' C45' 117.7(18) . . ?
C47' C46' H46' 121.1 . . ?
C45' C46' H46' 121.1 . . ?
C46' C47' C42' 120.0(18) . . ?
C46' C47' H47' 120.0 . . ?
C42' C47' H47' 120.0 . . ?
C53 C48 C49 118.2(7) . . ?
C53 C48 C40 122.5(7) . . ?
C49 C48 C40 119.3(7) . . ?
C50 C49 C48 120.7(7) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C49 120.2(7) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
O7 C51 C50 115.1(7) . . ?
O7 C51 C52 124.8(8) . . ?
C50 C51 C52 120.2(7) . . ?
C53 C52 C51 119.1(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C48 121.5(7) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?
O7 C54 H54A 109.5 . . ?
O7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 121.5(8) . . ?
C60 C55 N8 121.0(8) . . ?
C56 C55 N8 117.5(7) . . ?
C57 C56 C55 118.9(9) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 120.0(9) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
O8 C58 C59 124.4(10) . . ?
O8 C58 C57 115.2(10) . . ?
C59 C58 C57 120.5(9) . . ?
C58 C59 C60 118.9(9) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C55 C60 C59 120.3(9) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
O8 C61 H61A 109.5 . . ?
O8 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O8 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N10 C62 C63 121.4(8) . . ?
N10 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C64 C63 C62 120.0(8) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 118.6(8) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
C64 C65 C66 118.6(9) . . ?
C64 C65 H65 120.7 . . ?
C66 C65 H65 120.7 . . ?
N10 C66 C65 122.6(9) . . ?
N10 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
N13 C67 C68 102.8(6) . . ?
N13 C67 Pt3 128.7(5) . . ?
C68 C67 Pt3 128.5(6) . . ?
N11 C68 C67 107.0(6) . . ?
N11 C68 C70 123.0(6) . . ?
C67 C68 C70 129.9(7) . . ?
N11 C69 H69A 109.5 . . ?
N11 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N11 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N14 C70 C68 113.2(6) . . ?
N14 C70 H70A 108.9 . . ?
C68 C70 H70A 108.9 . . ?
N14 C70 H70B 108.9 . . ?
C68 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
O9 C71 N14 132.3(7) . . ?
O9 C71 C72 136.1(7) . . ?
N14 C71 C72 91.6(6) . . ?
O10 C72 C71 111.0(6) . . ?
O10 C72 C73 117.6(6) . . ?
C71 C72 C73 86.0(6) . . ?
O10 C72 H72 113.1 . . ?
C71 C72 H72 113.1 . . ?
C73 C72 H72 113.1 . . ?
N14 C73 C81 115.4(6) . . ?
N14 C73 C72 85.8(5) . . ?
C81 C73 C72 117.0(6) . . ?
N14 C73 H73 112.0 . . ?
C81 C73 H73 112.0 . . ?
C72 C73 H73 112.0 . . ?
O10 C74 C75 107.0(7) . . ?
O10 C74 H74A 110.3 . . ?
C75 C74 H74A 110.3 . . ?
O10 C74 H74B 110.3 . . ?
C75 C74 H74B 110.3 . . ?
H74A C74 H74B 108.6 . . ?
C76 C75 C80 120.0(9) . . ?
C76 C75 C74 119.7(9) . . ?
C80 C75 C74 120.2(9) . . ?
C75 C76 C77 120.4(11) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C78 C77 C76 119.9(12) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 119.7(10) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C80 C79 C78 120.5(11) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C75 C80 C79 119.5(11) . . ?
C75 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C82 C81 C86 118.4(7) . . ?
C82 C81 C73 121.9(7) . . ?
C86 C81 C73 119.6(7) . . ?
C81 C82 C83 121.3(7) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 H82 119.4 . . ?
C82 C83 C84 119.5(7) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 H83 120.3 . . ?
O11 C84 C85 116.1(7) . . ?
O11 C84 C83 124.1(7) . . ?
C85 C84 C83 119.7(8) . . ?
C86 C85 C84 119.8(7) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C81 121.3(7) . . ?
C85 C86 H86 119.4 . . ?
C81 C86 H86 119.4 . . ?
O11 C87 H87A 109.5 . . ?
O11 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O11 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 120.5(7) . . ?
C93 C88 N13 119.3(7) . . ?
C89 C88 N13 120.1(7) . . ?
C88 C89 C90 120.8(8) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
C89 C90 C91 119.1(8) . . ?
C89 C90 H90 120.5 . . ?
C91 C90 H90 120.5 . . ?
O12 C91 C92 125.0(8) . . ?
O12 C91 C90 115.3(8) . . ?
C92 C91 C90 119.7(8) . . ?
C91 C92 C93 120.9(8) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C88 C93 C92 118.9(8) . . ?
C88 C93 H93 120.6 . . ?
C92 C93 H93 120.6 . . ?
O12 C94 H94A 109.5 . . ?
O12 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O12 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C99' N15 C95' 116.2(18) . . ?
C95 N15 C99 115(2) . . ?
C99' N15 Pt3 125.8(17) . . ?
C95 N15 Pt3 132(2) . . ?
C95' N15 Pt3 117.9(14) . . ?
C99 N15 Pt3 112.5(17) . . ?
N15 C95 C96 125(3) . . ?
N15 C95 H95 117.5 . . ?
C96 C95 H95 117.5 . . ?
C97 C96 C95 118(3) . . ?
C97 C96 H96 121.2 . . ?
C95 C96 H96 121.2 . . ?
C98 C97 C96 121(3) . . ?
C98 C97 H97 119.3 . . ?
C96 C97 H97 119.3 . . ?
C97 C98 C99 119(3) . . ?
C97 C98 H98 120.3 . . ?
C99 C98 H98 120.3 . . ?
C98 C99 N15 120(3) . . ?
C98 C99 H99 120.0 . . ?
N15 C99 H99 120.0 . . ?
C96' C95' N15 119(2) . . ?
C96' C95' H95' 120.7 . . ?
N15 C95' H95' 120.7 . . ?
C95' C96' C97' 122(2) . . ?
C95' C96' H96' 119.1 . . ?
C97' C96' H96' 119.1 . . ?
C98' C97' C96' 118(2) . . ?
C98' C97' H97' 120.9 . . ?
C96' C97' H97' 120.9 . . ?
C97' C98' C99' 118(2) . . ?
C97' C98' H98' 121.2 . . ?
C99' C98' H98' 121.2 . . ?
N15 C99' C98' 127(2) . . ?
N15 C99' H99' 116.4 . . ?
C98' C99' H99' 116.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.974(7) . ?
Pt1 N5' 2.00(3) . ?
Pt1 N5 2.133(15) . ?
Pt1 I2 2.5961(7) . ?
Pt1 I1 2.5994(6) . ?
Pt2 C34 1.974(7) . ?
Pt2 N10 2.102(6) . ?
Pt2 I3 2.5892(6) . ?
Pt2 I4 2.5969(6) . ?
Pt3 C67 1.965(8) . ?
Pt3 N15 2.076(7) . ?
Pt3 I6 2.5975(6) . ?
Pt3 I5 2.6014(6) . ?
N1 N2 1.318(9) . ?
N1 C2 1.362(10) . ?
N1 C3 1.471(10) . ?
N2 N3 1.343(9) . ?
N3 C1 1.353(9) . ?
N3 C22 1.437(9) . ?
N4 C5 1.353(10) . ?
N4 C4 1.445(10) . ?
N4 C7 1.483(9) . ?
N6 N7 1.324(9) . ?
N6 C35 1.359(9) . ?
N6 C36 1.472(10) . ?
N7 N8 1.346(9) . ?
N8 C34 1.355(9) . ?
N8 C55 1.429(10) . ?
N9 C38 1.340(10) . ?
N9 C37 1.453(10) . ?
N9 C40 1.489(9) . ?
N10 C62 1.328(11) . ?
N10 C66 1.341(11) . ?
N11 N12 1.326(8) . ?
N11 C68 1.359(9) . ?
N11 C69 1.461(10) . ?
N12 N13 1.339(9) . ?
N13 C67 1.359(9) . ?
N13 C88 1.440(9) . ?
N14 C71 1.360(9) . ?
N14 C70 1.454(10) . ?
N14 C73 1.476(9) . ?
O1 C5 1.217(9) . ?
O2 C6 1.409(9) . ?
O2 C8 1.434(9) . ?
O3 C18 1.363(10) . ?
O3 C21 1.426(11) . ?
O4 C25 1.363(10) . ?
O4 C28 1.432(11) . ?
O5 C38 1.214(9) . ?
O6 C39 1.403(9) . ?
O6 C41 1.434(9) . ?
O7 C51 1.369(9) . ?
O7 C54 1.419(11) . ?
O8 C58 1.362(11) . ?
O8 C61 1.416(15) . ?
O9 C71 1.210(9) . ?
O10 C72 1.404(9) . ?
O10 C74 1.445(9) . ?
O11 C84 1.363(10) . ?
O11 C87 1.426(10) . ?
O12 C91 1.364(9) . ?
O12 C94 1.417(11) . ?
C1 C2 1.375(10) . ?
C2 C4 1.497(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.534(10) . ?
C6 C7 1.577(10) . ?
C6 H6 1.0000 . ?
C7 C15 1.496(10) . ?
C7 H7 1.0000 . ?
C8 C9' 1.35(7) . ?
C8 C9 1.57(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.36(4) . ?
C9 C14 1.40(4) . ?
C10 C11 1.40(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.41(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.35(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C9' C10' 1.42(10) . ?
C9' C14' 1.43(9) . ?
C10' C11' 1.39(6) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.39(6) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.35(6) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.46(7) . ?
C13' H13' 0.9500 . ?
C14' H14' 0.9500 . ?
C15 C16 1.389(10) . ?
C15 C20 1.394(10) . ?
C16 C17 1.381(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(11) . ?
C19 C20 1.389(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.370(12) . ?
C22 C23 1.386(11) . ?
C23 C24 1.384(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(12) . ?
C26 C27 1.395(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N5 C33 1.311(16) . ?
N5 C29 1.343(14) . ?
C29 C30 1.388(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(16) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N5' C33' 1.31(2) . ?
N5' C29' 1.344(18) . ?
C29' C30' 1.39(2) . ?
C29' H29' 0.9500 . ?
C30' C31' 1.37(3) . ?
C30' H30' 0.9500 . ?
C31' C32' 1.40(3) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.408(19) . ?
C32' H32' 0.9500 . ?
C33' H33' 0.9500 . ?
C34 C35 1.381(10) . ?
C35 C37 1.500(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(11) . ?
C39 C40 1.572(10) . ?
C39 H39 1.0000 . ?
C40 C48 1.500(10) . ?
C40 H40 1.0000 . ?
C41 C42' 1.508(15) . ?
C41 C42 1.508(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.392(17) . ?
C42 C47 1.405(18) . ?
C43 C44 1.411(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.36(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.42(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(18) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C42' C43' 1.394(18) . ?
C42' C47' 1.401(19) . ?
C43' C44' 1.40(2) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.36(3) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.42(3) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.377(19) . ?
C46' H46' 0.9500 . ?
C47' H47' 0.9500 . ?
C48 C53 1.392(10) . ?
C48 C49 1.394(10) . ?
C49 C50 1.389(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(11) . ?
C52 C53 1.391(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.355(12) . ?
C55 C56 1.386(13) . ?
C56 C57 1.378(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(15) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(14) . ?
C59 C60 1.393(13) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.392(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.370(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(12) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.387(10) . ?
C68 C70 1.491(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.533(11) . ?
C72 C73 1.572(11) . ?
C72 H72 1.0000 . ?
C73 C81 1.504(10) . ?
C73 H73 1.0000 . ?
C74 C75 1.500(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.372(14) . ?
C75 C80 1.381(13) . ?
C76 C77 1.411(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.357(19) . ?
C77 H77 0.9500 . ?
C78 C79 1.396(19) . ?
C78 H78 0.9500 . ?
C79 C80 1.395(16) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.385(10) . ?
C81 C86 1.395(10) . ?
C82 C83 1.395(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.394(11) . ?
C85 C86 1.383(12) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.373(12) . ?
C88 C89 1.377(11) . ?
C89 C90 1.383(12) . ?
C89 H89 0.9500 . ?
C90 C91 1.391(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.378(12) . ?
C92 C93 1.393(12) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N15 C99' 1.26(3) . ?
N15 C95 1.27(4) . ?
N15 C95' 1.44(3) . ?
N15 C99 1.45(5) . ?
C95 C96 1.41(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.34(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.34(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.38(5) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C95' C96' 1.36(3) . ?
C95' H95' 0.9500 . ?
C96' C97' 1.39(3) . ?
C96' H96' 0.9500 . ?
C97' C98' 1.35(3) . ?
C97' H97' 0.9500 . ?
C98' C99' 1.39(3) . ?
C98' H98' 0.9500 . ?
C99' H99' 0.9500 . ?
