# 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_complex_5
_database_code_depnum_ccdc_archive 'CCDC 2279853'
loop_
_audit_author_name
_audit_author_address
'Felix Wurl'
;TU Dresden
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 N2 O3 Pt'
_chemical_formula_structural     ?
_chemical_formula_sum            'C17 H20 N2 O3 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         495.43
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.4545(9)
_cell_length_b                   10.2906(12)
_cell_length_c                   11.2348(13)
_cell_angle_alpha                79.217(4)
_cell_angle_beta                 84.616(4)
_cell_angle_gamma                74.004(4)
_cell_volume                     813.02(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    362
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      31.96
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.192
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    8.645
_exptl_crystal_density_meas_temp ?


_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_T_max  0.288

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffraction operator				F. Wurl
scanspeed					15 s per frame
dx						38 mm
3607 frames in 12 sets
phi-scans with delta_phi         = 0.5 
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed x-ray tube'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega- und  phi-scans'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            38885
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4064
# number of observed reflections (> n sig(I))
_reflns_number_gt                3994
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXT 2018/3 (Sheldrick, 2018))'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0099P)²+4.5651P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4064
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.750
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.159

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt Uani 0.79129(2) 0.52134(2) 0.71773(2) 1.000 0.0197(1) d . . .
O1 O Uani 0.5153(6) 0.8684(4) 0.6436(4) 1.000 0.0419(12) d . . .
O2 O Uani 0.9035(5) 0.6747(3) 0.6182(3) 1.000 0.0254(9) d . . .
O3 O Uani 1.0389(4) 0.3771(3) 0.6963(3) 1.000 0.0256(9) d . . .
N1 N Uani 0.4224(5) 0.5781(4) 0.8239(3) 1.000 0.0210(10) d . . .
N2 N Uani 0.4547(5) 0.7707(4) 0.7270(4) 1.000 0.0258(11) d . . .
C1 C Uani 0.6283(10) 0.9302(7) 0.7009(7) 1.000 0.052(2) d . . .
C2 C Uani 0.1488(8) 0.9397(6) 0.7694(6) 1.000 0.0389(17) d . . .
C3 C Uani 0.0867(7) 0.6460(6) 0.9139(5) 1.000 0.0316(16) d . . .
C4 C Uani 0.5460(6) 0.6383(4) 0.7519(4) 1.000 0.0222(11) d . . .
C5 C Uani 0.2742(6) 0.7972(5) 0.7814(5) 1.000 0.0284(12) d . . .
C6 C Uani 0.2525(6) 0.6764(5) 0.8418(4) 1.000 0.0252(11) d . . .
C7 C Uani 0.4883(6) 0.4353(5) 0.8600(4) 1.000 0.0220(12) d . . .
C8 C Uani 0.6740(6) 0.3828(5) 0.8165(4) 1.000 0.0232(11) d . . .
C9 C Uani 0.7532(7) 0.2431(5) 0.8469(5) 1.000 0.0288(12) d . . .
C10 C Uani 0.6534(8) 0.1586(5) 0.9177(5) 1.000 0.0338(16) d . . .
C11 C Uani 0.4724(8) 0.2117(6) 0.9596(5) 1.000 0.0359(17) d . . .
C12 C Uani 0.3868(7) 0.3513(5) 0.9316(5) 1.000 0.0300(12) d . . .
C13 C Uani 1.1186(7) 0.7805(5) 0.4997(5) 1.000 0.0315(14) d . . .
C14 C Uani 1.0700(6) 0.6555(5) 0.5734(4) 1.000 0.0237(12) d . . .
C15 C Uani 1.2071(6) 0.5303(5) 0.5837(4) 1.000 0.0255(11) d . . .
C16 C Uani 1.1861(6) 0.4022(5) 0.6398(4) 1.000 0.0237(11) d . . .
C17 C Uani 1.3481(7) 0.2776(5) 0.6331(5) 1.000 0.0314(14) d . . .
H1A H Uiso 0.67558 0.99570 0.64002 1.000 0.0780 c RU . .
H1B H Uiso 0.73359 0.85868 0.73808 1.000 0.0780 c RU . .
H1C H Uiso 0.55241 0.97811 0.76357 1.000 0.0780 c RU . .
H2A H Uiso 0.18480 0.98911 0.82589 1.000 0.0590 c RU . .
H2B H Uiso 0.01912 0.93581 0.78838 1.000 0.0590 c RU . .
H2C H Uiso 0.16014 0.98768 0.68621 1.000 0.0590 c RU . .
H3A H Uiso -0.01102 0.73165 0.91665 1.000 0.0480 c RU . .
H3B H Uiso 0.12238 0.60210 0.99655 1.000 0.0480 c RU . .
H3C H Uiso 0.03962 0.58433 0.87596 1.000 0.0480 c RU . .
H9 H Uiso 0.87744 0.20463 0.81898 1.000 0.0340 c RU . .
H10 H Uiso 0.71027 0.06305 0.93759 1.000 0.0410 c RU . .
H11 H Uiso 0.40606 0.15242 1.00784 1.000 0.0430 c RU . .
H12 H Uiso 0.26272 0.38858 0.96041 1.000 0.0360 c RU . .
H13A H Uiso 1.11254 0.77920 0.41321 1.000 0.0470 c RU . .
H13B H Uiso 1.24530 0.78008 0.51687 1.000 0.0470 c RU . .
H13C H Uiso 1.02972 0.86333 0.52122 1.000 0.0470 c RU . .
H15 H Uiso 1.32748 0.53290 0.54880 1.000 0.0310 c RU . .
H17A H Uiso 1.34231 0.24102 0.55949 1.000 0.0470 c RU . .
H17B H Uiso 1.34179 0.20754 0.70447 1.000 0.0470 c RU . .
H17C H Uiso 1.46567 0.30341 0.63104 1.000 0.0470 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 O2 2.081(3) . . yes
Pt01 O3 2.052(3) . . yes
Pt01 C4 1.941(4) . . yes
Pt01 C8 1.985(5) . . yes
O1 N2 1.383(6) . . yes
O1 C1 1.442(9) . . yes
O2 C14 1.272(6) . . yes
O3 C16 1.280(6) . . yes
N1 C4 1.369(6) . . yes
N1 C6 1.411(6) . . yes
N1 C7 1.408(6) . . yes
N2 C4 1.334(6) . . yes
N2 C5 1.402(6) . . yes
C2 C5 1.496(8) . . no
C3 C6 1.487(7) . . no
C5 C6 1.344(7) . . no
C7 C8 1.417(7) . . no
C7 C12 1.397(7) . . no
C8 C9 1.385(7) . . no
C9 C10 1.389(8) . . no
C10 C11 1.383(8) . . no
C11 C12 1.390(8) . . no
C13 C14 1.508(7) . . no
C14 C15 1.400(7) . . no
C15 C16 1.394(7) . . no
C16 C17 1.508(7) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C15 H15 0.9500 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pt01 O3 90.56(13) . . . yes
O2 Pt01 C4 97.02(16) . . . yes
O2 Pt01 C8 176.92(17) . . . yes
O3 Pt01 C4 172.39(15) . . . yes
O3 Pt01 C8 92.31(17) . . . yes
C4 Pt01 C8 80.10(19) . . . yes
N2 O1 C1 110.3(5) . . . yes
Pt01 O2 C14 124.7(3) . . . yes
Pt01 O3 C16 125.0(3) . . . yes
C4 N1 C6 110.6(4) . . . yes
C4 N1 C7 114.8(4) . . . yes
C6 N1 C7 134.6(4) . . . yes
O1 N2 C4 125.2(4) . . . yes
O1 N2 C5 122.3(4) . . . yes
C4 N2 C5 111.9(4) . . . yes
Pt01 C4 N1 117.4(3) . . . yes
Pt01 C4 N2 138.0(4) . . . yes
N1 C4 N2 104.7(4) . . . yes
N2 C5 C2 121.2(5) . . . yes
N2 C5 C6 106.7(4) . . . yes
C2 C5 C6 132.1(5) . . . no
N1 C6 C3 124.8(4) . . . yes
N1 C6 C5 106.2(4) . . . yes
C3 C6 C5 129.0(5) . . . no
N1 C7 C8 112.6(4) . . . yes
N1 C7 C12 125.3(4) . . . yes
C8 C7 C12 122.2(5) . . . no
Pt01 C8 C7 115.1(4) . . . yes
Pt01 C8 C9 127.4(4) . . . yes
C7 C8 C9 117.5(4) . . . no
C8 C9 C10 120.9(5) . . . no
C9 C10 C11 120.9(5) . . . no
C10 C11 C12 120.4(5) . . . no
C7 C12 C11 118.2(5) . . . no
O2 C14 C13 115.6(4) . . . yes
O2 C14 C15 126.2(4) . . . yes
C13 C14 C15 118.2(4) . . . no
C14 C15 C16 127.0(4) . . . no
O3 C16 C15 126.5(4) . . . yes
O3 C16 C17 114.8(4) . . . yes
C15 C16 C17 118.7(4) . . . no
O1 C1 H1A 109.00 . . . no
O1 C1 H1B 109.00 . . . no
O1 C1 H1C 109.00 . . . no
H1A C1 H1B 110.00 . . . no
H1A C1 H1C 110.00 . . . no
H1B C1 H1C 109.00 . . . no
C5 C2 H2A 109.00 . . . no
C5 C2 H2B 109.00 . . . no
C5 C2 H2C 110.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C6 C3 H3A 109.00 . . . no
C6 C3 H3B 109.00 . . . no
C6 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 110.00 . . . no
H3B C3 H3C 110.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 121.00 . . . no
C11 C12 H12 121.00 . . . no
C14 C13 H13A 109.00 . . . no
C14 C13 H13B 109.00 . . . no
C14 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C14 C15 H15 117.00 . . . no
C16 C15 H15 117.00 . . . no
C16 C17 H17A 109.00 . . . no
C16 C17 H17B 109.00 . . . no
C16 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no

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
O3 Pt01 O2 C14 -0.9(4) . . . . no
C4 Pt01 O2 C14 178.4(4) . . . . no
O2 Pt01 O3 C16 1.0(4) . . . . no
C8 Pt01 O3 C16 -177.9(4) . . . . no
O2 Pt01 C4 N1 -176.9(3) . . . . no
O2 Pt01 C4 N2 1.0(5) . . . . no
C8 Pt01 C4 N1 2.1(3) . . . . no
C8 Pt01 C4 N2 180.0(5) . . . . no
O3 Pt01 C8 C7 178.4(3) . . . . no
O3 Pt01 C8 C9 -1.5(5) . . . . no
C4 Pt01 C8 C7 -1.1(3) . . . . no
C4 Pt01 C8 C9 179.1(5) . . . . no
C1 O1 N2 C4 -89.7(6) . . . . no
C1 O1 N2 C5 100.5(6) . . . . no
Pt01 O2 C14 C13 177.3(3) . . . . no
Pt01 O2 C14 C15 -0.8(7) . . . . no
Pt01 O3 C16 C15 0.6(7) . . . . no
Pt01 O3 C16 C17 -178.0(3) . . . . no
C6 N1 C4 Pt01 179.1(3) . . . . no
C6 N1 C4 N2 0.5(5) . . . . no
C7 N1 C4 Pt01 -2.7(5) . . . . no
C7 N1 C4 N2 178.8(4) . . . . no
C4 N1 C6 C3 179.1(4) . . . . no
C4 N1 C6 C5 -0.7(5) . . . . no
C7 N1 C6 C3 1.3(8) . . . . no
C7 N1 C6 C5 -178.5(5) . . . . no
C4 N1 C7 C8 1.7(5) . . . . no
C4 N1 C7 C12 -178.9(5) . . . . no
C6 N1 C7 C8 179.4(4) . . . . no
C6 N1 C7 C12 -1.1(8) . . . . no
O1 N2 C4 Pt01 11.1(8) . . . . no
O1 N2 C4 N1 -170.8(4) . . . . no
C5 N2 C4 Pt01 -178.2(4) . . . . no
C5 N2 C4 N1 -0.1(5) . . . . no
O1 N2 C5 C2 -11.2(7) . . . . no
O1 N2 C5 C6 170.7(4) . . . . no
C4 N2 C5 C2 177.8(5) . . . . no
C4 N2 C5 C6 -0.3(6) . . . . no
N2 C5 C6 N1 0.6(5) . . . . no
N2 C5 C6 C3 -179.2(5) . . . . no
C2 C5 C6 N1 -177.2(6) . . . . no
C2 C5 C6 C3 3.0(10) . . . . no
N1 C7 C8 Pt01 0.0(5) . . . . no
N1 C7 C8 C9 179.9(4) . . . . no
C12 C7 C8 Pt01 -179.5(4) . . . . no
C12 C7 C8 C9 0.4(7) . . . . no
N1 C7 C12 C11 -179.9(5) . . . . no
C8 C7 C12 C11 -0.4(8) . . . . no
Pt01 C8 C9 C10 179.7(4) . . . . no
C7 C8 C9 C10 -0.2(7) . . . . no
C8 C9 C10 C11 0.0(8) . . . . no
C9 C10 C11 C12 -0.1(9) . . . . no
C10 C11 C12 C7 0.3(8) . . . . no
O2 C14 C15 C16 3.1(8) . . . . no
C13 C14 C15 C16 -175.0(5) . . . . no
C14 C15 C16 O3 -3.0(8) . . . . no
C14 C15 C16 C17 175.6(5) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1B O2 0.9800 2.5100 3.093(8) 118.00 . yes
C9 H9 O3 0.9500 2.5400 3.061(6) 115.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2279855'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University di Parma
Italy
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Au Br N2 O'
_chemical_formula_weight         555.22

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.184(3)
_cell_length_b                   14.559(5)
_cell_length_c                   11.536(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.929(14)
_cell_angle_gamma                90
_cell_volume                     1806.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    10.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4283
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76346
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4522
_reflns_number_gt                4021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+8.7589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4522
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3447(5) 0.4034(3) 0.4057(5) 0.0282(9) Uani 1 1 d . . . . .
C2 C 0.1704(5) 0.5126(4) 0.3597(5) 0.0304(10) Uani 1 1 d . . . . .
C3 C 0.0706(5) 0.4573(4) 0.3005(5) 0.0372(12) Uani 1 1 d . . . . .
H3 H 0.0840 0.4020 0.2620 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0488(6) 0.4846(5) 0.2988(6) 0.0460(14) Uani 1 1 d . . . . .
H4 H -0.1182 0.4479 0.2589 0.055 Uiso 1 1 calc R U . . .
C5 C -0.0666(5) 0.5647(5) 0.3548(6) 0.0438(14) Uani 1 1 d . . . . .
H5 H -0.1487 0.5831 0.3527 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0320(5) 0.6187(4) 0.4137(6) 0.0398(12) Uani 1 1 d . . . . .
H6 H 0.0180 0.6735 0.4527 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1517(5) 0.5930(4) 0.4162(5) 0.0354(11) Uani 1 1 d . . . . .
H7 H 0.2204 0.6302 0.4562 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3768(5) 0.5379(4) 0.3166(5) 0.0317(10) Uani 1 1 d . . . . .
C9 C 0.4811(5) 0.4865(4) 0.3316(5) 0.0310(10) Uani 1 1 d . . . . .
C10 C 0.5990(5) 0.5021(4) 0.2982(5) 0.0399(12) Uani 1 1 d . . . . .
H10A H 0.6064 0.5673 0.2804 0.060 Uiso 1 1 calc R U . . .
H10B H 0.5985 0.4654 0.2268 0.060 Uiso 1 1 calc R U . . .
H10C H 0.6697 0.4837 0.3653 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3483(6) 0.6307(4) 0.2630(6) 0.0412(13) Uani 1 1 d . . . . .
H11A H 0.3530 0.6758 0.3272 0.062 Uiso 1 1 calc R U . . .
H11B H 0.2644 0.6310 0.2075 0.062 Uiso 1 1 calc R U . . .
H11C H 0.4088 0.6467 0.2188 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5357(6) 0.2642(4) 0.3418(5) 0.0393(12) Uani 1 1 d . . . . .
H12A H 0.5502 0.2861 0.2656 0.047 Uiso 1 1 calc R U . . .
H12B H 0.4519 0.2361 0.3238 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6333(6) 0.1969(4) 0.4031(5) 0.0377(12) Uani 1 1 d . . . . .
C14 C 0.7510(7) 0.2038(4) 0.3918(7) 0.0472(15) Uani 1 1 d . . . . .
H14 H 0.7704 0.2506 0.3426 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8443(7) 0.1419(6) 0.4528(7) 0.0584(19) Uani 1 1 d . . . . .
H15 H 0.9274 0.1482 0.4480 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8120(9) 0.0715(6) 0.5202(7) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.8729 0.0277 0.5588 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6942(10) 0.0647(6) 0.5315(8) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.6739 0.0171 0.5792 0.089 Uiso 1 1 calc R U . . .
C18 C 0.6034(8) 0.1278(5) 0.4730(7) 0.0556(17) Uani 1 1 d . . . . .
H18 H 0.5213 0.1233 0.4812 0.067 Uiso 1 1 calc R U . . .
Au Au 0.27913(2) 0.30252(2) 0.48495(2) 0.03086(8) Uani 1 1 d . . . . .
Br Br 0.20570(8) 0.17920(5) 0.57988(7) 0.05853(19) Uani 1 1 d . . . . .
N1 N 0.2948(4) 0.4852(3) 0.3618(4) 0.0290(8) Uani 1 1 d . . . . .
N2 N 0.4571(4) 0.4058(3) 0.3845(4) 0.0304(9) Uani 1 1 d . . . . .
O O 0.5472(3) 0.3399(3) 0.4279(3) 0.0337(8) Uani 1 1 d . . . . .


_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
C1 N2 1.345(6) . ?
C1 N1 1.354(6) . ?
C1 Au 1.975(5) . ?
C2 C7 1.383(8) . ?
C2 C3 1.393(8) . ?
C2 N1 1.442(6) . ?
C3 C4 1.389(9) . ?
C4 C5 1.374(10) . ?
C5 C6 1.373(9) . ?
C6 C7 1.383(8) . ?
C8 C9 1.356(8) . ?
C8 N1 1.400(7) . ?
C8 C11 1.485(8) . ?
C9 N2 1.385(7) . ?
C9 C10 1.489(7) . ?
C12 O 1.465(7) . ?
C12 C13 1.493(8) . ?
C13 C14 1.361(10) . ?
C13 C18 1.387(9) . ?
C14 C15 1.412(10) . ?
C15 C16 1.393(13) . ?
C16 C17 1.362(14) . ?
C17 C18 1.398(11) . ?
Au Br 2.3644(9) . ?
N2 O 1.381(5) . ?

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 C1 N1 102.7(4) . . ?
N2 C1 Au 126.0(4) . . ?
N1 C1 Au 131.3(4) . . ?
C7 C2 C3 121.0(5) . . ?
C7 C2 N1 119.7(5) . . ?
C3 C2 N1 119.2(5) . . ?
C4 C3 C2 118.7(6) . . ?
C5 C4 C3 119.9(6) . . ?
C4 C5 C6 121.2(6) . . ?
C5 C6 C7 119.8(6) . . ?
C6 C7 C2 119.3(5) . . ?
C9 C8 N1 106.2(5) . . ?
C9 C8 C11 129.3(5) . . ?
N1 C8 C11 124.5(5) . . ?
C8 C9 N2 105.1(4) . . ?
C8 C9 C10 132.5(5) . . ?
N2 C9 C10 122.4(5) . . ?
O C12 C13 104.8(4) . . ?
C14 C13 C18 120.2(6) . . ?
C14 C13 C12 120.5(6) . . ?
C18 C13 C12 119.3(6) . . ?
C13 C14 C15 120.5(7) . . ?
C16 C15 C14 118.5(7) . . ?
C17 C16 C15 120.9(7) . . ?
C16 C17 C18 120.0(8) . . ?
C13 C18 C17 119.9(8) . . ?
C1 Au Br 178.34(14) . . ?
C1 N1 C8 112.1(4) . . ?
C1 N1 C2 123.1(4) . . ?
C8 N1 C2 124.8(4) . . ?
C1 N2 O 122.7(4) . . ?
C1 N2 C9 113.9(4) . . ?
O N2 C9 122.6(4) . . ?
N2 O C12 110.9(4) . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -2.914
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_complex_7
_database_code_depnum_ccdc_archive 'CCDC 2279854'
loop_
_audit_author_name
_audit_author_address
'Felix Wurl'
;TU Dresden
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H40 N2 O3 Pt'
_chemical_formula_structural     ?
_chemical_formula_sum            'C39 H40 N2 O3 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         779.81
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.0873(4)
_cell_length_b                   15.5352(10)
_cell_length_c                   15.6123(10)
_cell_angle_alpha                73.911(2)
_cell_angle_beta                 87.614(2)
_cell_angle_gamma                87.428(2)
_cell_volume                     1649.20(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    962
_cell_measurement_theta_min      1.360
_cell_measurement_theta_max      33.055
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.108
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    4.294
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_absorpt_correction_T_min  0.3180
_exptl_absorpt_correction_T_max  0.6540

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffraction operator				F. Wurl
scanspeed					1-10 s per frame
dx						38 mm
7862 frames measured in 28 data sets
phi-scans with delta_phi         = 0.5 
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker Photon II detector'
_diffrn_detector_type            'Charge-Integrating Pixel Array Detector'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  Multilayer

_diffrn_measurement_device_type  'Bruker Photon II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            234359
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8196
# number of observed reflections (> n sig(I))
_reflns_number_gt                7946
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0223P)²+1.0394P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8196
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0147
_refine_ls_wR_factor_ref         0.0417
_refine_ls_wR_factor_gt          0.0410
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.069

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt Uani 0.75752(2) 0.35239(2) 0.65088(2) 1.000 0.0214(1) d . . .
O1 O Uani 0.6421(2) 0.22212(10) 0.50417(11) 1.000 0.0384(5) d . . .
O2 O Uani 0.6950(2) 0.21665(9) 0.70432(9) 1.000 0.0287(4) d . . .
O3 O Uani 0.8281(2) 0.35734(9) 0.77514(9) 1.000 0.0285(4) d . . .
N1 N Uani 0.6733(2) 0.31353(11) 0.47406(10) 1.000 0.0259(4) d . . .
N2 N Uani 0.7219(2) 0.44938(10) 0.46810(10) 1.000 0.0224(4) d . . .
C1 C Uani 0.6226(3) 0.31700(17) 0.31431(15) 1.000 0.0386(7) d . . .
C2 C Uani 0.6991(3) 0.52763(14) 0.30079(13) 1.000 0.0315(6) d . . .
C3 C Uani 0.6620(3) 0.36148(14) 0.38440(13) 1.000 0.0277(5) d . . .
C4 C Uani 0.6929(3) 0.44791(13) 0.38034(12) 1.000 0.0257(5) d . . .
C5 C Uani 0.7102(2) 0.36585(12) 0.52613(12) 1.000 0.0229(5) d . . .
C6 C Uani 0.7620(2) 0.51803(12) 0.50867(11) 1.000 0.0215(4) d . . .
C7 C Uani 0.7909(2) 0.48262(12) 0.60092(12) 1.000 0.0221(4) d . . .
C8 C Uani 0.8298(3) 0.54329(12) 0.64834(12) 1.000 0.0249(5) d . . .
C9 C Uani 0.8414(3) 0.63479(12) 0.60540(13) 1.000 0.0276(5) d . . .
C10 C Uani 0.8110(3) 0.66692(12) 0.51511(13) 1.000 0.0288(5) d . . .
C11 C Uani 0.7700(3) 0.60827(12) 0.46547(12) 1.000 0.0266(5) d . . .
C12 C Uani 0.8231(3) 0.17159(16) 0.51615(19) 1.000 0.0440(7) d . . .
C13 C Uani 0.7822(3) 0.07460(16) 0.53665(18) 1.000 0.0418(7) d . . .
C14 C Uani 0.7596(4) 0.03599(18) 0.4668(2) 1.000 0.0487(8) d . . .
C15 C Uani 0.7225(4) -0.0543(2) 0.4858(2) 1.000 0.0576(10) d . . .
C16 C Uani 0.7094(4) -0.10639(19) 0.5725(2) 1.000 0.0600(10) d . . .
C17 C Uani 0.7335(5) -0.0686(2) 0.6421(2) 1.000 0.0645(11) d . . .
C18 C Uani 0.7699(4) 0.02205(18) 0.62330(19) 1.000 0.0515(9) d . . .
C19 C Uani 0.6621(3) 0.18070(12) 0.78691(13) 1.000 0.0268(5) d . . .
C20 C Uani 0.7105(3) 0.21513(13) 0.85724(13) 1.000 0.0288(5) d . . .
C21 C Uani 0.7980(3) 0.29628(12) 0.84773(12) 1.000 0.0256(5) d . . .
C22 C Uani 0.8657(3) 0.31819(12) 0.92887(12) 1.000 0.0265(5) d . . .
C23 C Uani 1.0448(3) 0.28691(14) 0.96040(13) 1.000 0.0323(6) d . . .
C24 C Uani 1.1702(4) 0.2317(2) 0.91370(19) 1.000 0.0498(8) d . . .
C25 C Uani 1.1075(3) 0.31102(16) 1.03370(14) 1.000 0.0382(6) d . . .
C26 C Uani 0.9989(3) 0.36544(16) 1.07468(14) 1.000 0.0394(7) d . . .
C27 C Uani 1.0711(5) 0.3930(2) 1.15280(17) 1.000 0.0587(10) d . . .
C28 C Uani 0.8231(4) 0.39576(16) 1.04182(15) 1.000 0.0390(7) d . . .
C29 C Uani 0.7539(3) 0.37342(14) 0.96862(14) 1.000 0.0323(5) d . . .
C30 C Uani 0.5632(4) 0.41013(18) 0.93181(19) 1.000 0.0471(8) d . . .
C31 C Uani 0.5595(3) 0.09434(12) 0.80767(13) 1.000 0.0289(5) d . . .
C32 C Uani 0.3882(3) 0.09492(14) 0.76497(13) 1.000 0.0326(6) d . . .
C33 C Uani 0.3044(3) 0.17914(16) 0.70284(15) 1.000 0.0405(7) d . . .
C34 C Uani 0.2936(4) 0.01495(16) 0.78018(15) 1.000 0.0422(7) d . . .
C35 C Uani 0.3652(4) -0.06495(16) 0.83462(16) 1.000 0.0476(8) d . . .
C36 C Uani 0.2634(6) -0.1508(2) 0.8462(2) 1.000 0.0723(13) d . . .
C37 C Uani 0.5327(4) -0.06400(15) 0.87620(17) 1.000 0.0477(8) d . . .
C38 C Uani 0.6329(4) 0.01432(14) 0.86508(15) 1.000 0.0381(6) d . . .
C39 C Uani 0.8165(4) 0.00885(17) 0.9126(2) 1.000 0.0547(9) d . . .
H1A H Uiso 0.62135 0.36165 0.25599 1.000 0.0580 c RU . .
H1B H Uiso 0.49942 0.28920 0.32711 1.000 0.0580 c RU . .
H1C H Uiso 0.72118 0.27084 0.31368 1.000 0.0580 c RU . .
H2A H Uiso 0.68189 0.50875 0.24679 1.000 0.0470 c RU . .
H2B H Uiso 0.82165 0.55556 0.29673 1.000 0.0470 c RU . .
H2C H Uiso 0.59792 0.57094 0.30659 1.000 0.0470 c RU . .
H8 H Uiso 0.84864 0.52223 0.71068 1.000 0.0300 c RU . .
H9 H Uiso 0.87036 0.67513 0.63853 1.000 0.0330 c RU . .
H10 H Uiso 0.81795 0.72928 0.48664 1.000 0.0350 c RU . .
H11 H Uiso 0.74822 0.62997 0.40343 1.000 0.0320 c RU . .
H12A H Uiso 0.89103 0.18322 0.56574 1.000 0.0530 c RU . .
H12B H Uiso 0.90318 0.18994 0.46111 1.000 0.0530 c RU . .
H14 H Uiso 0.76954 0.07154 0.40667 1.000 0.0580 c RU . .
H15 H Uiso 0.70604 -0.08040 0.43842 1.000 0.0690 c RU . .
H16 H Uiso 0.68391 -0.16823 0.58492 1.000 0.0720 c RU . .
H17 H Uiso 0.72513 -0.10451 0.70216 1.000 0.0770 c RU . .
H18 H Uiso 0.78651 0.04792 0.67083 1.000 0.0620 c RU . .
H20 H Uiso 0.68126 0.18022 0.91622 1.000 0.0350 c RU . .
H24A H Uiso 1.10544 0.17751 0.91294 1.000 0.0750 c RU . .
H24B H Uiso 1.28840 0.21479 0.94551 1.000 0.0750 c RU . .
H24C H Uiso 1.19806 0.26702 0.85233 1.000 0.0750 c RU . .
H25 H Uiso 1.22832 0.28948 1.05620 1.000 0.0460 c RU . .
H27A H Uiso 1.20328 0.37249 1.16231 1.000 0.0880 c RU . .
H27B H Uiso 0.99475 0.36600 1.20655 1.000 0.0880 c RU . .
H27C H Uiso 1.06188 0.45847 1.14007 1.000 0.0880 c RU . .
H28 H Uiso 0.74722 0.43281 1.06974 1.000 0.0470 c RU . .
H30A H Uiso 0.58075 0.46307 0.88101 1.000 0.0710 c RU . .
H30B H Uiso 0.48503 0.42685 0.97835 1.000 0.0710 c RU . .
H30C H Uiso 0.50038 0.36421 0.91226 1.000 0.0710 c RU . .
H33A H Uiso 0.36797 0.19008 0.64404 1.000 0.0610 c RU . .
H33B H Uiso 0.32166 0.23008 0.72693 1.000 0.0610 c RU . .
H33C H Uiso 0.16924 0.17190 0.69721 1.000 0.0610 c RU . .
H34 H Uiso 0.17670 0.01538 0.75237 1.000 0.0510 c RU . .
H36A H Uiso 0.16294 -0.14067 0.80287 1.000 0.1080 c RU . .
H36B H Uiso 0.20809 -0.17015 0.90675 1.000 0.1080 c RU . .
H36C H Uiso 0.35306 -0.19729 0.83647 1.000 0.1080 c RU . .
H37 H Uiso 0.58213 -0.11860 0.91389 1.000 0.0570 c RU . .
H39A H Uiso 0.87417 -0.05148 0.92243 1.000 0.0820 c RU . .
H39B H Uiso 0.79141 0.02160 0.97017 1.000 0.0820 c RU . .
H39C H Uiso 0.90278 0.05289 0.87603 1.000 0.0820 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O2 2.1017(15) . . yes
Pt1 O3 2.0461(14) . . yes
Pt1 C5 1.9421(18) . . yes
Pt1 C7 1.9775(19) . . yes
O1 N1 1.391(2) . . yes
O1 C12 1.465(3) . . yes
O2 C19 1.271(2) . . yes
O3 C21 1.277(2) . . yes
N1 C3 1.395(2) . . yes
N1 C5 1.339(2) . . yes
N2 C4 1.400(2) . . yes
N2 C5 1.365(2) . . yes
N2 C6 1.427(2) . . yes
C1 C3 1.488(3) . . no
C2 C4 1.492(3) . . no
C3 C4 1.354(3) . . no
C6 C7 1.412(2) . . no
C6 C11 1.380(3) . . no
C7 C8 1.393(3) . . no
C8 C9 1.398(3) . . no
C9 C10 1.381(3) . . no
C10 C11 1.396(3) . . no
C12 C13 1.490(4) . . no
C13 C14 1.400(4) . . no
C13 C18 1.374(4) . . no
C14 C15 1.386(4) . . no
C15 C16 1.373(4) . . no
C16 C17 1.390(4) . . no
C17 C18 1.390(4) . . no
C19 C20 1.408(3) . . no
C19 C31 1.504(3) . . no
C20 C21 1.398(3) . . no
C21 C22 1.502(3) . . no
C22 C23 1.398(3) . . no
C22 C29 1.394(3) . . no
C23 C24 1.510(4) . . no
C23 C25 1.394(3) . . no
C25 C26 1.385(3) . . no
C26 C27 1.515(4) . . no
C26 C28 1.380(3) . . no
C28 C29 1.396(3) . . no
C29 C30 1.515(4) . . no
C31 C32 1.408(3) . . no
C31 C38 1.408(3) . . no
C32 C33 1.510(3) . . no
C32 C34 1.396(3) . . no
C34 C35 1.384(4) . . no
C35 C36 1.508(4) . . no
C35 C37 1.379(4) . . no
C37 C38 1.402(4) . . no
C38 C39 1.512(4) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12A 0.9900 . . no
C12 H12B 0.9900 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25 0.9500 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28 0.9500 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C34 H34 0.9500 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37 0.9500 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pt1 O3 89.31(6) . . . yes
O2 Pt1 C5 99.57(7) . . . yes
O2 Pt1 C7 174.70(6) . . . yes
O3 Pt1 C5 170.85(7) . . . yes
O3 Pt1 C7 91.69(7) . . . yes
C5 Pt1 C7 79.66(8) . . . yes
N1 O1 C12 109.87(15) . . . yes
Pt1 O2 C19 123.52(13) . . . yes
Pt1 O3 C21 125.49(13) . . . yes
O1 N1 C3 122.43(16) . . . yes
O1 N1 C5 125.09(15) . . . yes
C3 N1 C5 112.44(17) . . . yes
C4 N2 C5 111.44(16) . . . yes
C4 N2 C6 134.13(16) . . . yes
C5 N2 C6 114.43(15) . . . yes
N1 C3 C1 121.8(2) . . . yes
N1 C3 C4 106.21(17) . . . yes
C1 C3 C4 131.98(19) . . . no
N2 C4 C2 125.01(18) . . . yes
N2 C4 C3 106.01(16) . . . yes
C2 C4 C3 128.98(18) . . . no
Pt1 C5 N1 138.08(15) . . . yes
Pt1 C5 N2 117.94(13) . . . yes
N1 C5 N2 103.91(15) . . . yes
N2 C6 C7 111.49(16) . . . yes
N2 C6 C11 125.56(15) . . . yes
C7 C6 C11 122.94(17) . . . no
Pt1 C7 C6 116.39(13) . . . yes
Pt1 C7 C8 126.53(14) . . . yes
C6 C7 C8 116.98(17) . . . no
C7 C8 C9 120.86(17) . . . no
C8 C9 C10 120.43(18) . . . no
C9 C10 C11 120.38(18) . . . no
C6 C11 C10 118.40(17) . . . no
O1 C12 C13 107.64(17) . . . yes
C12 C13 C14 119.7(2) . . . no
C12 C13 C18 120.8(2) . . . no
C14 C13 C18 119.5(3) . . . no
C13 C14 C15 119.7(3) . . . no
C14 C15 C16 120.6(3) . . . no
C15 C16 C17 120.0(3) . . . no
C16 C17 C18 119.6(3) . . . no
C13 C18 C17 120.7(3) . . . no
O2 C19 C20 125.98(19) . . . yes
O2 C19 C31 114.65(17) . . . yes
C20 C19 C31 119.36(17) . . . no
C19 C20 C21 125.61(18) . . . no
O3 C21 C20 126.78(18) . . . yes
O3 C21 C22 113.73(17) . . . yes
C20 C21 C22 119.49(17) . . . no
C21 C22 C23 119.35(18) . . . no
C21 C22 C29 119.63(18) . . . no
C23 C22 C29 120.92(18) . . . no
C22 C23 C24 120.73(19) . . . no
C22 C23 C25 118.30(19) . . . no
C24 C23 C25 120.9(2) . . . no
C23 C25 C26 121.9(2) . . . no
C25 C26 C27 121.3(2) . . . no
C25 C26 C28 118.5(2) . . . no
C27 C26 C28 120.2(2) . . . no
C26 C28 C29 121.7(2) . . . no
C22 C29 C28 118.6(2) . . . no
C22 C29 C30 120.7(2) . . . no
C28 C29 C30 120.7(2) . . . no
C19 C31 C32 117.58(18) . . . no
C19 C31 C38 122.1(2) . . . no
C32 C31 C38 120.3(2) . . . no
C31 C32 C33 122.09(19) . . . no
C31 C32 C34 118.9(2) . . . no
C33 C32 C34 119.0(2) . . . no
C32 C34 C35 121.9(2) . . . no
C34 C35 C36 120.4(3) . . . no
C34 C35 C37 118.3(2) . . . no
C36 C35 C37 121.3(2) . . . no
C35 C37 C38 122.6(2) . . . no
C31 C38 C37 118.0(2) . . . no
C31 C38 C39 123.0(2) . . . no
C37 C38 C39 119.0(2) . . . no
C3 C1 H1A 109.00 . . . no
C3 C1 H1B 109.00 . . . no
C3 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
C4 C2 H2A 109.00 . . . no
C4 C2 H2B 109.00 . . . no
C4 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C6 C11 H11 121.00 . . . no
C10 C11 H11 121.00 . . . no
O1 C12 H12A 110.00 . . . no
O1 C12 H12B 110.00 . . . no
C13 C12 H12A 110.00 . . . no
C13 C12 H12B 110.00 . . . no
H12A C12 H12B 108.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C13 C18 H18 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C20 H20 117.00 . . . no
C21 C20 H20 117.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C23 C25 H25 119.00 . . . no
C26 C25 H25 119.00 . . . no
C26 C27 H27A 110.00 . . . no
C26 C27 H27B 109.00 . . . no
C26 C27 H27C 109.00 . . . no
H27A C27 H27B 110.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C26 C28 H28 119.00 . . . no
C29 C28 H28 119.00 . . . no
C29 C30 H30A 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C32 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C32 C34 H34 119.00 . . . no
C35 C34 H34 119.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 109.00 . . . no
C35 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 110.00 . . . no
C35 C37 H37 119.00 . . . no
C38 C37 H37 119.00 . . . no
C38 C39 H39A 109.00 . . . no
C38 C39 H39B 109.00 . . . no
C38 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 110.00 . . . no
H39B C39 H39C 109.00 . . . no

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
O3 Pt1 O2 C19 19.32(16) . . . . no
C5 Pt1 O2 C19 -162.87(16) . . . . no
O2 Pt1 O3 C21 -10.28(16) . . . . no
C7 Pt1 O3 C21 164.51(16) . . . . no
O2 Pt1 C5 N1 -8.44(18) . . . . no
O2 Pt1 C5 N2 175.10(12) . . . . no
C7 Pt1 C5 N1 176.89(18) . . . . no
C7 Pt1 C5 N2 0.43(12) . . . . no
O3 Pt1 C7 C6 178.41(12) . . . . no
O3 Pt1 C7 C8 -5.32(16) . . . . no
C5 Pt1 C7 C6 1.41(11) . . . . no
C5 Pt1 C7 C8 177.68(16) . . . . no
C12 O1 N1 C3 99.3(2) . . . . no
C12 O1 N1 C5 -83.1(2) . . . . no
N1 O1 C12 C13 -172.66(18) . . . . no
Pt1 O2 C19 C20 -18.5(3) . . . . no
Pt1 O2 C19 C31 160.61(13) . . . . no
Pt1 O3 C21 C20 -0.6(3) . . . . no
Pt1 O3 C21 C22 179.80(13) . . . . no
O1 N1 C3 C1 -2.3(3) . . . . no
O1 N1 C3 C4 177.68(16) . . . . no
C5 N1 C3 C1 179.86(17) . . . . no
C5 N1 C3 C4 -0.1(2) . . . . no
O1 N1 C5 Pt1 5.7(3) . . . . no
O1 N1 C5 N2 -177.50(14) . . . . no
C3 N1 C5 Pt1 -176.53(15) . . . . no
C3 N1 C5 N2 0.25(19) . . . . no
C5 N2 C4 C2 -179.08(18) . . . . no
C5 N2 C4 C3 0.2(2) . . . . no
C6 N2 C4 C2 0.2(3) . . . . no
C6 N2 C4 C3 179.48(18) . . . . no
C4 N2 C5 Pt1 177.30(12) . . . . no
C4 N2 C5 N1 -0.27(18) . . . . no
C6 N2 C5 Pt1 -2.14(18) . . . . no
C6 N2 C5 N1 -179.71(13) . . . . no
C4 N2 C6 C7 -176.13(18) . . . . no
C4 N2 C6 C11 4.7(3) . . . . no
C5 N2 C6 C7 3.14(19) . . . . no
C5 N2 C6 C11 -176.02(16) . . . . no
N1 C3 C4 N2 0.0(2) . . . . no
N1 C3 C4 C2 179.2(2) . . . . no
C1 C3 C4 N2 180.0(2) . . . . no
C1 C3 C4 C2 -0.8(4) . . . . no
N2 C6 C7 Pt1 -2.86(16) . . . . no
N2 C6 C7 C8 -179.49(15) . . . . no
C11 C6 C7 Pt1 176.33(14) . . . . no
C11 C6 C7 C8 -0.3(2) . . . . no
N2 C6 C11 C10 179.94(17) . . . . no
C7 C6 C11 C10 0.9(3) . . . . no
Pt1 C7 C8 C9 -176.96(15) . . . . no
C6 C7 C8 C9 -0.7(3) . . . . no
C7 C8 C9 C10 1.2(3) . . . . no
C8 C9 C10 C11 -0.6(3) . . . . no
C9 C10 C11 C6 -0.4(3) . . . . no
O1 C12 C13 C14 85.7(3) . . . . no
O1 C12 C13 C18 -95.6(3) . . . . no
C12 C13 C14 C15 179.7(2) . . . . no
C18 C13 C14 C15 0.9(4) . . . . no
C12 C13 C18 C17 -179.4(3) . . . . no
C14 C13 C18 C17 -0.6(4) . . . . no
C13 C14 C15 C16 -0.6(4) . . . . no
C14 C15 C16 C17 0.0(4) . . . . no
C15 C16 C17 C18 0.3(5) . . . . no
C16 C17 C18 C13 0.0(5) . . . . no
O2 C19 C20 C21 2.1(4) . . . . no
C31 C19 C20 C21 -177.0(2) . . . . no
O2 C19 C31 C32 -53.9(3) . . . . no
O2 C19 C31 C38 123.9(2) . . . . no
C20 C19 C31 C32 125.3(2) . . . . no
C20 C19 C31 C38 -57.0(3) . . . . no
C19 C20 C21 O3 9.0(4) . . . . no
C19 C20 C21 C22 -171.4(2) . . . . no
O3 C21 C22 C23 -94.8(2) . . . . no
O3 C21 C22 C29 81.6(2) . . . . no
C20 C21 C22 C23 85.6(3) . . . . no
C20 C21 C22 C29 -98.0(2) . . . . no
C21 C22 C23 C24 0.1(3) . . . . no
C21 C22 C23 C25 177.54(19) . . . . no
C29 C22 C23 C24 -176.3(2) . . . . no
C29 C22 C23 C25 1.2(3) . . . . no
C21 C22 C29 C28 -177.5(2) . . . . no
C21 C22 C29 C30 1.2(3) . . . . no
C23 C22 C29 C28 -1.1(3) . . . . no
C23 C22 C29 C30 177.5(2) . . . . no
C22 C23 C25 C26 -0.8(3) . . . . no
C24 C23 C25 C26 176.6(2) . . . . no
C23 C25 C26 C27 -178.4(2) . . . . no
C23 C25 C26 C28 0.5(4) . . . . no
C25 C26 C28 C29 -0.4(4) . . . . no
C27 C26 C28 C29 178.5(2) . . . . no
C26 C28 C29 C22 0.7(3) . . . . no
C26 C28 C29 C30 -177.9(2) . . . . no
C19 C31 C32 C33 -2.1(3) . . . . no
C19 C31 C32 C34 177.48(19) . . . . no
C38 C31 C32 C33 -180.0(2) . . . . no
C38 C31 C32 C34 -0.4(3) . . . . no
C19 C31 C38 C37 -176.2(2) . . . . no
C19 C31 C38 C39 1.9(3) . . . . no
C32 C31 C38 C37 1.5(3) . . . . no
C32 C31 C38 C39 179.6(2) . . . . no
C31 C32 C34 C35 -1.2(3) . . . . no
C33 C32 C34 C35 178.4(2) . . . . no
C32 C34 C35 C36 -177.2(2) . . . . no
C32 C34 C35 C37 1.6(4) . . . . no
C34 C35 C37 C38 -0.3(4) . . . . no
C36 C35 C37 C38 178.5(3) . . . . no
C35 C37 C38 C31 -1.2(4) . . . . no
C35 C37 C38 C39 -179.4(2) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C8 H8 O3 0.9500 2.4900 3.016(2) 115.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

