# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_geban2_0m
_database_code_depnum_ccdc_archive 'CCDC 2299372'
loop_
_audit_author_name
_audit_author_address
'Leon Richter'
;TUM
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        PdL13
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H36 N8 Pd, 2(F6 P)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C20 H36 F12 N8 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         784.91
_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'
F F 0.0171 0.0103 ' 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'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   23.125(2)
_cell_length_b                   10.9006(10)
_cell_length_c                   13.7800(14)
_cell_angle_alpha                90
_cell_angle_beta                 123.111(3)
_cell_angle_gamma                90
_cell_volume                     2909.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6290
_cell_measurement_theta_min      2.9616
_cell_measurement_theta_max      24.2471
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.044
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.853
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_T_max  0.7379

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Michael J. Sauer
scanspeed                           1 s per frame
dx                                  46 mm
3238 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            63554
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2669
# number of observed reflections (> n sig(I))
_reflns_number_gt                2333
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

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

# 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)+(0.0146P)²+6.6208P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2669
_refine_ls_number_parameters     281
_refine_ls_number_restraints     316
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.065

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

# 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
Pd1 Pd Uani 0.50000 1.00000 0.50000 1.000 0.0144(1) d SP . .
P1 P Uani 0.66399(18) 0.5571(3) 0.4691(3) 0.681(18) 0.0201(8) d DUP B 1
P1A P Uani 0.6677(5) 0.5519(9) 0.4788(10) 0.319(18) 0.052(3) d DUP B 2
N1 N Uani 0.34654(11) 0.9656(2) 0.39370(19) 1.000 0.0299(7) d . . .
F1 F Uani 0.6715(4) 0.5410(7) 0.3609(4) 0.681(18) 0.0332(13) d DUP B 1
F2 F Uani 0.6553(6) 0.5707(12) 0.5757(7) 0.681(18) 0.059(3) d DUP B 1
N2 N Uani 0.39430(13) 0.8017(2) 0.3835(2) 1.000 0.0476(8) d . . .
F3 F Uani 0.7398(3) 0.6088(9) 0.5442(6) 0.681(18) 0.0523(18) d DUP B 1
N3 N Uani 0.53426(12) 0.7444(2) 0.5941(2) 1.000 0.0370(8) d . . .
F4 F Uani 0.6926(5) 0.4212(5) 0.5095(6) 0.681(18) 0.0558(18) d DUP B 1
N4 N Uani 0.57068(11) 0.8738(2) 0.73362(18) 1.000 0.0280(7) d . . .
F5 F Uani 0.5867(2) 0.5033(7) 0.3910(6) 0.681(18) 0.0457(15) d DUP B 1
F6 F Uani 0.6325(4) 0.6894(4) 0.4236(7) 0.681(18) 0.060(2) d DUP B 1
C1 C Uani 0.40566(12) 0.9173(2) 0.4193(2) 1.000 0.0201(7) d . . .
C2 C Uani 0.28972(16) 0.8776(4) 0.3416(3) 1.000 0.0663(16) d . . .
C3 C Uani 0.3207(2) 0.7694(4) 0.3173(3) 1.000 0.0746(14) d . . .
C4 C Uani 0.33532(17) 1.0910(3) 0.4147(3) 1.000 0.0479(11) d . . .
C5 C Uani 0.4582(4) 0.7310(6) 0.3862(5) 0.508(10) 0.025(2) d DUP A 3
C5A C Uani 0.4289(4) 0.7006(6) 0.3947(5) 0.492(10) 0.0264(19) d DUP A 4
C6 C Uani 0.4985(3) 0.6632(6) 0.4991(6) 0.508(10) 0.0281(17) d DUP A 3
C6A C Uani 0.5058(3) 0.7184(6) 0.4627(6) 0.492(10) 0.023(2) d DUP A 4
C7 C Uani 0.53753(12) 0.8622(2) 0.6193(2) 1.000 0.0196(7) d . . .
C8 C Uani 0.56624(17) 0.6647(3) 0.6956(3) 1.000 0.0484(13) d . . .
C9 C Uani 0.59527(16) 0.7565(3) 0.7941(3) 1.000 0.0465(11) d . . .
C10 C Uani 0.58893(15) 0.9864(3) 0.7984(2) 1.000 0.0401(10) d . . .
F1A F Uani 0.6757(9) 0.5187(19) 0.3742(14) 0.319(18) 0.067(5) d DUP B 2
F2A F Uani 0.6564(10) 0.590(2) 0.5796(12) 0.319(18) 0.040(3) d DUP B 2
F3A F Uani 0.7257(7) 0.6549(11) 0.5225(14) 0.319(18) 0.046(3) d DUP B 2
F4A F Uani 0.7250(7) 0.4570(11) 0.5581(16) 0.319(18) 0.065(4) d DUP B 2
F5A F Uani 0.6081(8) 0.4547(14) 0.4370(15) 0.319(18) 0.052(4) d DUP B 2
F6A F Uani 0.6110(7) 0.6565(17) 0.3993(11) 0.319(18) 0.061(4) d DUP B 2
H5A1 H Uiso 0.41346 0.66961 0.31656 0.492(10) 0.0320 c RUP A 4
H5A2 H Uiso 0.41765 0.63735 0.43343 0.492(10) 0.0320 c RUP A 4
H2A H Uiso 0.24904 0.91033 0.26937 1.000 0.0800 c RU . .
H2B H Uiso 0.27603 0.85532 0.39601 1.000 0.0800 c RU . .
H6AA H Uiso 0.51730 0.78824 0.43021 0.492(10) 0.0280 c RUP A 4
H3A H Uiso 0.31251 0.69189 0.34533 1.000 0.0900 c RU . .
H3B H Uiso 0.30195 0.76197 0.23350 1.000 0.0900 c RU . .
H6AB H Uiso 0.52815 0.64395 0.45662 0.492(10) 0.0280 c RUP A 4
H4A H Uiso 0.30574 1.09135 0.44531 1.000 0.0720 c RU . .
H4B H Uiso 0.31285 1.13722 0.34197 1.000 0.0720 c RU . .
H4C H Uiso 0.37977 1.12906 0.47112 1.000 0.0720 c RU . .
H5A H Uiso 0.43984 0.67297 0.32048 0.508(10) 0.0310 c RUP A 3
H5B H Uiso 0.48814 0.79127 0.38024 0.508(10) 0.0310 c RUP A 3
H6A H Uiso 0.46651 0.61213 0.50871 0.508(10) 0.0330 c RUP A 3
H6B H Uiso 0.53196 0.60783 0.49779 0.508(10) 0.0330 c RUP A 3
H8A H Uiso 0.60327 0.61405 0.70048 1.000 0.0580 c RU . .
H8B H Uiso 0.53175 0.61032 0.69496 1.000 0.0580 c RU . .
H9A H Uiso 0.57732 0.74134 0.84384 1.000 0.0560 c RU . .
H9B H Uiso 0.64634 0.75353 0.84230 1.000 0.0560 c RU . .
H10A H Uiso 0.57580 0.98140 0.85497 1.000 0.0600 c RU . .
H10B H Uiso 0.56456 1.05493 0.74540 1.000 0.0600 c RU . .
H10C H Uiso 0.63885 0.99943 0.83909 1.000 0.0600 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
Pd1 C1 2.039(3) . . yes
Pd1 C7 2.038(2) . . yes
Pd1 C1 2.039(3) . 3_676 yes
Pd1 C7 2.038(2) . 3_676 yes
P1 F6 1.583(6) . . yes
P1 F3 1.575(9) . . yes
P1 F1 1.602(8) . . yes
P1 F2 1.595(12) . . yes
P1 F4 1.594(7) . . yes
P1 F5 1.611(8) . . yes
P1A F2A 1.60(2) . . yes
P1A F1A 1.59(2) . . yes
P1A F5A 1.58(2) . . yes
P1A F3A 1.59(2) . . yes
P1A F4A 1.56(2) . . yes
P1A F6A 1.63(2) . . yes
N1 C1 1.321(4) . . yes
N1 C2 1.460(5) . . yes
N1 C4 1.450(4) . . yes
N2 C1 1.326(3) . . yes
N2 C5A 1.321(8) . . yes
N2 C5 1.649(10) . . yes
N2 C3 1.469(6) . . yes
N3 C7 1.322(3) . . yes
N3 C6 1.414(7) . . yes
N3 C8 1.459(4) . . yes
N3 C6A 1.578(7) . . yes
N4 C9 1.461(4) . . yes
N4 C7 1.329(3) . . yes
N4 C10 1.439(4) . . yes
C2 C3 1.510(6) . . no
C5 C6 1.500(9) . . no
C5A C6A 1.503(12) . . no
C8 C9 1.516(5) . . no
C2 H2B 0.9900 . . no
C2 H2A 0.9900 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C4 H4A 0.9800 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C5A H5A2 0.9900 . . no
C5A H5A1 0.9900 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C6A H6AB 0.9900 . . no
C6A H6AA 0.9900 . . no
C8 H8B 0.9900 . . no
C8 H8A 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C10 H10A 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
C1 Pd1 C7 88.36(10) . . . yes
C1 Pd1 C1 180.00 . . 3_676 yes
C1 Pd1 C7 91.64(10) . . 3_676 yes
C1 Pd1 C7 91.64(10) 3_676 . . yes
C7 Pd1 C7 180.00 . . 3_676 yes
C1 Pd1 C7 88.36(10) 3_676 . 3_676 yes
F4 P1 F5 89.6(5) . . . yes
F4 P1 F6 177.3(5) . . . yes
F5 P1 F6 88.0(5) . . . yes
F2 P1 F4 90.1(6) . . . yes
F1 P1 F2 178.7(6) . . . yes
F1 P1 F3 90.2(5) . . . yes
F1 P1 F4 89.3(5) . . . yes
F1 P1 F5 89.0(4) . . . yes
F1 P1 F6 89.5(5) . . . yes
F2 P1 F3 91.0(6) . . . yes
F3 P1 F4 90.1(5) . . . yes
F2 P1 F5 89.8(6) . . . yes
F2 P1 F6 91.0(6) . . . yes
F3 P1 F5 179.2(5) . . . yes
F3 P1 F6 92.3(5) . . . yes
F1A P1A F2A 177.0(13) . . . yes
F4A P1A F6A 177.0(12) . . . yes
F5A P1A F6A 90.2(11) . . . yes
F2A P1A F5A 88.1(13) . . . yes
F1A P1A F3A 90.7(12) . . . yes
F1A P1A F4A 90.5(12) . . . yes
F1A P1A F5A 91.6(12) . . . yes
F1A P1A F6A 90.0(11) . . . yes
F2A P1A F3A 89.5(12) . . . yes
F2A P1A F4A 92.5(12) . . . yes
F3A P1A F5A 177.0(13) . . . yes
F2A P1A F6A 87.1(11) . . . yes
F3A P1A F4A 89.1(10) . . . yes
F3A P1A F6A 87.9(10) . . . yes
F4A P1A F5A 92.8(10) . . . yes
C2 N1 C4 120.4(3) . . . yes
C1 N1 C2 113.1(3) . . . yes
C1 N1 C4 126.5(3) . . . yes
C1 N2 C5A 139.9(4) . . . yes
C1 N2 C3 112.7(3) . . . yes
C1 N2 C5 116.3(4) . . . yes
C3 N2 C5 128.5(3) . . . yes
C3 N2 C5A 107.2(4) . . . yes
C6 N3 C8 104.4(3) . . . yes
C6 N3 C7 140.6(3) . . . yes
C6A N3 C8 132.0(3) . . . yes
C7 N3 C8 113.6(2) . . . yes
C6A N3 C7 113.8(3) . . . yes
C9 N4 C10 120.1(2) . . . yes
C7 N4 C9 112.7(2) . . . yes
C7 N4 C10 126.9(2) . . . yes
N1 C1 N2 108.3(3) . . . yes
Pd1 C1 N1 127.77(17) . . . yes
Pd1 C1 N2 124.0(2) . . . yes
N1 C2 C3 102.3(3) . . . yes
N2 C3 C2 101.8(3) . . . yes
N2 C5 C6 107.2(6) . . . yes
N2 C5A C6A 113.6(5) . . . yes
N3 C6 C5 111.7(5) . . . yes
N3 C6A C5A 110.4(6) . . . yes
N3 C7 N4 108.5(2) . . . yes
Pd1 C7 N4 127.00(17) . . . yes
Pd1 C7 N3 124.48(18) . . . yes
N3 C8 C9 102.1(2) . . . yes
N4 C9 C8 102.9(3) . . . yes
C3 C2 H2A 111.00 . . . no
C3 C2 H2B 111.00 . . . no
N1 C2 H2A 111.00 . . . no
N1 C2 H2B 111.00 . . . no
H2A C2 H2B 109.00 . . . no
H3A C3 H3B 109.00 . . . no
N2 C3 H3B 111.00 . . . no
N2 C3 H3A 111.00 . . . no
C2 C3 H3A 111.00 . . . no
C2 C3 H3B 111.00 . . . no
N1 C4 H4A 109.00 . . . no
N1 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
N1 C4 H4B 109.00 . . . no
H4B C4 H4C 110.00 . . . no
H4A C4 H4C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
C6 C5 H5B 110.00 . . . no
N2 C5 H5A 110.00 . . . no
N2 C5 H5B 110.00 . . . no
C6 C5 H5A 110.00 . . . no
N2 C5A H5A1 109.00 . . . no
N2 C5A H5A2 109.00 . . . no
C6A C5A H5A1 109.00 . . . no
C6A C5A H5A2 109.00 . . . no
H5A1 C5A H5A2 108.00 . . . no
H6A C6 H6B 108.00 . . . no
N3 C6 H6B 109.00 . . . no
C5 C6 H6A 109.00 . . . no
N3 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
N3 C6A H6AB 110.00 . . . no
H6AA C6A H6AB 108.00 . . . no
N3 C6A H6AA 110.00 . . . no
C5A C6A H6AA 110.00 . . . no
C5A C6A H6AB 110.00 . . . no
N3 C8 H8A 111.00 . . . no
C9 C8 H8A 111.00 . . . no
C9 C8 H8B 111.00 . . . no
H8A C8 H8B 109.00 . . . no
N3 C8 H8B 111.00 . . . no
N4 C9 H9B 111.00 . . . no
C8 C9 H9A 111.00 . . . no
N4 C9 H9A 111.00 . . . no
H9A C9 H9B 109.00 . . . no
C8 C9 H9B 111.00 . . . no
N4 C10 H10B 109.00 . . . no
N4 C10 H10C 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
N4 C10 H10A 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
C7 Pd1 C1 N1 124.7(2) . . . . no
C7 Pd1 C1 N1 -55.3(2) 3_676 . . . no
C7 Pd1 C1 N2 -55.2(2) . . . . no
C7 Pd1 C1 N2 124.8(2) 3_676 . . . no
C1 Pd1 C7 N3 57.1(3) . . . . no
C1 Pd1 C7 N3 -122.9(3) 3_676 . . . no
C1 Pd1 C7 N4 -125.0(3) . . . . no
C1 Pd1 C7 N4 55.0(3) 3_676 . . . no
C4 N1 C1 Pd1 2.0(4) . . . . no
C2 N1 C1 N2 3.2(3) . . . . no
C2 N1 C1 Pd1 -176.7(2) . . . . no
C1 N1 C2 C3 -10.6(3) . . . . no
C4 N1 C2 C3 170.7(3) . . . . no
C4 N1 C1 N2 -178.2(3) . . . . no
C5 N2 C1 N1 169.7(3) . . . . no
C1 N2 C5 C6 94.5(5) . . . . no
C5 N2 C3 C2 -173.3(4) . . . . no
C3 N2 C1 Pd1 -173.9(2) . . . . no
C3 N2 C5 C6 -105.1(5) . . . . no
C1 N2 C3 C2 -12.4(4) . . . . no
C5 N2 C1 Pd1 -10.4(4) . . . . no
C3 N2 C1 N1 6.3(3) . . . . no
C8 N3 C7 N4 0.6(4) . . . . no
C7 N3 C6 C5 11.9(11) . . . . no
C8 N3 C6 C5 176.3(6) . . . . no
C6 N3 C8 C9 -172.6(4) . . . . no
C6 N3 C7 Pd1 -17.8(8) . . . . no
C8 N3 C7 Pd1 178.8(3) . . . . no
C6 N3 C7 N4 164.1(6) . . . . no
C7 N3 C8 C9 -3.3(4) . . . . no
C9 N4 C7 Pd1 -175.5(3) . . . . no
C10 N4 C7 Pd1 -1.8(5) . . . . no
C9 N4 C7 N3 2.7(4) . . . . no
C10 N4 C7 N3 176.4(3) . . . . no
C7 N4 C9 C8 -4.6(4) . . . . no
C10 N4 C9 C8 -178.7(3) . . . . no
N1 C2 C3 N2 12.7(3) . . . . no
N2 C5 C6 N3 -69.1(7) . . . . no
N3 C8 C9 N4 4.4(4) . . . . 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)
#
C2 H2A F2 0.9900 2.3500 3.311(10) 162.00 8_464 yes
C2 H2A F2A 0.9900 2.3000 3.241(16) 158.00 8_464 yes
C3 H3A F4 0.9900 2.4100 3.303(9) 150.00 3_666 yes
C3 H3A F4A 0.9900 2.5300 3.484(17) 161.00 3_666 yes
C4 H4A F3 0.9800 2.5500 3.523(9) 173.00 5_455 yes
C6 H6A F5A 0.9900 2.3400 3.30(2) 162.00 3_666 yes
C6 H6B F2 0.9900 2.4700 3.331(16) 145.00 . yes
C6 H6B F2A 0.9900 2.4600 3.28(3) 140.00 . yes
C8 H8A F1 0.9900 2.5300 3.176(8) 122.00 4_565 yes
C8 H8A F1A 0.9900 2.5000 3.11(2) 119.00 4_565 yes
C9 H9A F5A 0.9900 2.3900 2.937(17) 114.00 4_565 yes



#===END
_exptl_crystal_recrystallization_method 'MeCN/Et2O Vapor Diffusion'
####################################################################### 
# 
# 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_mo_geban6_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2299373'
loop_
_audit_author_name
_audit_author_address
'Leon Richter'
;TUM
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        PdL15
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 N8 Pd, 2(F6 P)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C20 H24 F12 N8 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         772.81
_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'
F F 0.0171 0.0103 ' 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'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c'
_symmetry_Int_Tables_number      130

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-y,x,z
3 1/2-x,1/2-y,z
4 y,1/2-x,z
5 1/2+x,-y,1/2-z
6 1/2+y,1/2+x,1/2-z
7 -x,1/2+y,1/2-z
8 -y,-x,1/2-z
9 -x,-y,-z
10 1/2+y,-x,-z
11 1/2+x,1/2+y,-z
12 -y,1/2+x,-z
13 1/2-x,y,1/2+z
14 1/2-y,1/2-x,1/2+z
15 x,1/2-y,1/2+z
16 y,x,1/2+z

_cell_length_a                   13.4513(6)
_cell_length_b                   13.4513(6)
_cell_length_c                   16.2016(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2931.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.5142
_cell_measurement_theta_max      25.6904
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.117
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.846
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Michael J. Sauer
scanspeed                           1 s per frame
dx                                  46 mm
2678 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            105271
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             1410
# number of observed reflections (> n sig(I))
_reflns_number_gt                1100
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

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

# 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.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0187P)²+4.9814P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         1410
_refine_ls_number_parameters     98
_refine_ls_number_restraints     18
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062

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

# 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
Pd1 Pd Uani 0.25000 0.75000 0.50000 1.000 0.0102(1) d STP . .
P1 P Uani 0.42388(5) 0.57612(5) 0.75000 1.000 0.0273(2) d STP . .
F1 F Uani 0.42528(12) 0.45674(12) 0.75592(10) 1.000 0.0379(5) d . . .
N1 N Uani 0.43219(13) 0.83865(14) 0.56665(12) 1.000 0.0140(5) d . . .
F2 F Uani 0.30591(14) 0.5748(2) 0.75671(12) 1.000 0.0707(8) d . . .
N2 N Uani 0.47914(14) 0.74325(14) 0.46814(11) 1.000 0.0147(5) d . . .
F3 F Uani 0.41750(13) 0.56777(13) 0.65182(9) 1.000 0.0406(6) d . . .
C1 C Uani 0.39756(17) 0.77533(15) 0.50866(13) 1.000 0.0141(6) d . . .
C2 C Uani 0.53453(17) 0.84747(17) 0.56217(16) 1.000 0.0188(7) d . . .
C3 C Uani 0.56346(17) 0.78799(17) 0.50031(16) 1.000 0.0194(6) d . . .
C4 C Uani 0.48520(17) 0.67283(17) 0.39929(15) 1.000 0.0171(7) d . . .
C5 C Uani 0.38641(17) 0.63097(16) 0.37155(13) 1.000 0.0161(7) d . . .
H2 H Uiso 0.57591 0.88756 0.59607 1.000 0.0230 c RU . .
H3 H Uiso 0.62978 0.77826 0.48186 1.000 0.0230 c RU . .
H4A H Uiso 0.52885 0.61698 0.41573 1.000 0.0210 c RU . .
H4B H Uiso 0.51691 0.70660 0.35181 1.000 0.0210 c RU . .
H5A H Uiso 0.34126 0.68673 0.35794 1.000 0.0190 c RU . .
H5B H Uiso 0.39673 0.59173 0.32057 1.000 0.0190 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
Pd1 C1 2.019(2) . . yes
Pd1 C1 2.019(2) . 3_565 yes
Pd1 C1 2.019(2) . 10_466 yes
Pd1 C1 2.019(2) . 12_656 yes
P1 F2 1.591(2) . . yes
P1 F3 1.5969(15) . . yes
P1 F1 1.6088(18) . 8_666 yes
P1 F2 1.591(2) . 8_666 yes
P1 F3 1.5969(15) . 8_666 yes
P1 F1 1.6088(18) . . yes
N1 C1 1.351(3) . . yes
N1 C2 1.384(3) . . yes
N1 C5 1.462(3) . 12_656 yes
N2 C4 1.466(3) . . yes
N2 C3 1.386(3) . . yes
N2 C1 1.350(3) . . yes
C2 C3 1.340(3) . . no
C4 C5 1.512(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C5 H5B 0.9900 . . no
C5 H5A 0.9900 . . 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
C1 Pd1 C1 172.03(8) . . 3_565 yes
C1 Pd1 C1 90.28(8) . . 10_466 yes
C1 Pd1 C1 90.28(8) . . 12_656 yes
C1 Pd1 C1 90.28(8) 3_565 . 10_466 yes
C1 Pd1 C1 90.28(8) 3_565 . 12_656 yes
C1 Pd1 C1 172.03(8) 10_466 . 12_656 yes
F1 P1 F3 89.62(9) . . 8_666 yes
F2 P1 F3 90.78(10) . . . yes
F1 P1 F2 178.60(12) 8_666 . . yes
F2 P1 F2 91.54(14) . . 8_666 yes
F2 P1 F3 90.15(10) . . 8_666 yes
F1 P1 F3 89.62(9) 8_666 . . yes
F2 P1 F3 90.15(10) 8_666 . . yes
F3 P1 F3 178.66(10) . . 8_666 yes
F1 P1 F2 89.80(12) 8_666 . 8_666 yes
F1 P1 F3 89.42(9) 8_666 . 8_666 yes
F2 P1 F3 90.78(10) 8_666 . 8_666 yes
F1 P1 F1 88.87(9) . . 8_666 yes
F1 P1 F2 89.80(12) . . . yes
F1 P1 F3 89.42(9) . . . yes
F1 P1 F2 178.60(12) . . 8_666 yes
C2 N1 C5 125.20(19) . . 12_656 yes
C1 N1 C2 111.14(19) . . . yes
C1 N1 C5 123.57(18) . . 12_656 yes
C3 N2 C4 121.43(19) . . . yes
C1 N2 C3 110.10(18) . . . yes
C1 N2 C4 128.47(19) . . . yes
N1 C1 N2 105.04(19) . . . yes
Pd1 C1 N1 119.59(15) . . . yes
Pd1 C1 N2 135.37(16) . . . yes
N1 C2 C3 106.1(2) . . . yes
N2 C3 C2 107.6(2) . . . yes
N2 C4 C5 114.72(19) . . . yes
N1 C5 C4 113.53(18) 10_466 . . yes
N1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
N2 C4 H4A 109.00 . . . no
N2 C4 H4B 109.00 . . . no
C5 C4 H4A 109.00 . . . no
C5 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
N1 C5 H5A 109.00 10_466 . . no
N1 C5 H5B 109.00 10_466 . . 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
C1 Pd1 C1 N1 -134.33(17) 10_466 . . . no
C1 Pd1 C1 N1 53.63(17) 12_656 . . . no
C1 Pd1 C1 N2 45.9(2) 10_466 . . . no
C1 Pd1 C1 N2 -126.2(2) 12_656 . . . no
C2 N1 C1 Pd1 -179.09(15) . . . . no
C5 N1 C1 Pd1 4.1(3) 12_656 . . . no
C2 N1 C1 N2 0.7(2) . . . . no
C5 N1 C1 N2 -176.05(19) 12_656 . . . no
C2 N1 C5 C4 -93.8(3) 10_466 10_466 . . no
C1 N1 C2 C3 -0.2(3) . . . . no
C5 N1 C2 C3 176.5(2) 12_656 . . . no
C1 N1 C5 C4 89.9(3) 10_466 10_466 . . no
C4 N2 C1 Pd1 -0.6(4) . . . . no
C3 N2 C1 N1 -1.0(2) . . . . no
C3 N2 C1 Pd1 178.84(18) . . . . no
C1 N2 C3 C2 0.8(3) . . . . no
C4 N2 C3 C2 -179.7(2) . . . . no
C4 N2 C1 N1 179.7(2) . . . . no
C3 N2 C4 C5 -179.9(2) . . . . no
C1 N2 C4 C5 -0.6(3) . . . . no
N1 C2 C3 N2 -0.4(3) . . . . no
N2 C4 C5 N1 -66.1(2) . . . 10_466 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)
#
C4 H4B F2 0.9900 2.5300 3.201(3) 125.00 12_656 yes




#===END
_exptl_crystal_recrystallization_method 'MeCN/Et2O Vapor Diffusion'
####################################################################### 
# 
# 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_bucyo1_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2299374'
loop_
_audit_author_name
_audit_author_address
'Leon Richter'
;TUM
Germany
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        PtL13
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H36 N8 Pt, 2(F6 P)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C20 H36 F12 N8 P2 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         873.59
_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'
F F 0.0171 0.0103 ' 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'
P P 0.1023 0.0942 ' 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           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   23.0841(18)
_cell_length_b                   10.8943(8)
_cell_length_c                   13.7057(11)
_cell_angle_alpha                90
_cell_angle_beta                 122.799(2)
_cell_angle_gamma                90
_cell_volume                     2897.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9350
_cell_measurement_theta_min      2.9782
_cell_measurement_theta_max      27.5045
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.075
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    5.060
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_T_max  0.7456

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Leon F. Richter
scanspeed                           1 s per frame
dx                                  45 mm
XXXX frames measured in XYZ data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            74241
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3182
# number of observed reflections (> n sig(I))
_reflns_number_gt                2884
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

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

# 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)+(0.0059P)²+5.2187P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3182
_refine_ls_number_parameters     337
_refine_ls_number_restraints     621
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0304
_refine_ls_wR_factor_gt          0.0293
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.066

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

# 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 0.50000 0.50000 0.50000 1.000 0.0141(1) d SP . .
P1_1 P Uani 0.33584(14) 0.9441(2) 0.5311(3) 0.640(12) 0.0189(5) d DUP B 3
P1_2 P Uani 0.6677(4) 0.0526(6) 0.4776(6) 0.360(12) 0.0478(17) d DUP B 4
N1 N Uani 0.53386(10) 0.24415(17) 0.59410(17) 1.000 0.0359(6) d . . .
F1_1 F Uani 0.41371(19) 0.9969(5) 0.6098(4) 0.640(12) 0.0419(10) d DUP B 3
N2 N Uani 0.57081(9) 0.37421(17) 0.73337(14) 1.000 0.0279(5) d . . .
F2_1 F Uani 0.3279(3) 0.9593(6) 0.6394(4) 0.640(12) 0.0331(11) d DUP B 3
N3 N Uani 0.4005(4) 0.2987(8) 0.3751(7) 0.509(8) 0.0239(14) d DUP A 2
F3_1 F Uani 0.2597(2) 0.8938(6) 0.4549(4) 0.640(12) 0.0490(13) d DUP B 3
N3A N Uani 0.3887(4) 0.3033(7) 0.3931(7) 0.491(8) 0.0204(14) d DUP A 1
N4 N Uani 0.3460(6) 0.4516(9) 0.3880(13) 0.509(8) 0.0222(19) d DUP A 2
F4_1 F Uani 0.3445(5) 0.9351(9) 0.4232(7) 0.640(12) 0.0522(19) d DUP B 3
N4A N Uani 0.3474(5) 0.4816(8) 0.3966(12) 0.491(8) 0.0147(16) d DUP A 1
F5_1 F Uani 0.3087(3) 1.0815(4) 0.4929(4) 0.640(12) 0.0532(13) d DUP B 3
F6_1 F Uani 0.3656(3) 0.8108(3) 0.5751(5) 0.640(12) 0.0542(15) d DUP B 3
C1 C Uani 0.53771(9) 0.36218(17) 0.61906(16) 1.000 0.0193(5) d . . .
C2 C Uani 0.56648(13) 0.1649(2) 0.6962(3) 1.000 0.0489(9) d . . .
C3 C Uani 0.59529(12) 0.2571(3) 0.7945(2) 1.000 0.0460(8) d . . .
C4 C Uani 0.58883(12) 0.4876(2) 0.79830(19) 1.000 0.0382(7) d . . .
C5 C Uani 0.4984(2) 0.1631(5) 0.4997(4) 0.509(8) 0.0265(12) d UP A 2
C5A C Uani 0.5061(2) 0.2167(5) 0.4626(4) 0.491(8) 0.0233(12) d UP A 1
C6 C Uani 0.4577(3) 0.2298(4) 0.3866(4) 0.509(8) 0.0237(14) d UP A 2
C6A C Uani 0.4288(3) 0.1995(5) 0.3936(4) 0.491(8) 0.0266(14) d UP A 1
C7 C Uani 0.4071(4) 0.4126(10) 0.4138(13) 0.509(8) 0.0168(19) d DUP A 2
C7A C Uani 0.4044(4) 0.4216(9) 0.4243(14) 0.491(8) 0.0147(17) d DUP A 1
C8 C Uani 0.3284(3) 0.2571(6) 0.3075(5) 0.509(8) 0.0262(17) d DUP A 2
C8A C Uani 0.3132(3) 0.2842(6) 0.3260(5) 0.491(8) 0.0237(16) d DUP A 1
C9 C Uani 0.2926(3) 0.3565(7) 0.3338(6) 0.509(8) 0.0267(18) d DUP A 2
C9A C Uani 0.2875(3) 0.4002(7) 0.3499(7) 0.491(8) 0.0276(16) d DUP A 1
C10 C Uani 0.3298(6) 0.5744(8) 0.4081(11) 0.509(8) 0.025(2) d UP A 2
C10A C Uani 0.3415(6) 0.6097(9) 0.4198(11) 0.491(8) 0.023(2) d UP A 1
F1_2 F Uani 0.6110(4) 0.1580(10) 0.4006(7) 0.360(12) 0.058(2) d DUP B 4
F2_2 F Uani 0.6746(7) 0.0216(13) 0.3709(10) 0.360(12) 0.057(3) d DUP B 4
F3_2 F Uani 0.7230(5) -0.0454(8) 0.5547(10) 0.360(12) 0.061(2) d DUP B 4
F4_2 F Uani 0.6562(8) 0.0949(15) 0.5780(10) 0.360(12) 0.037(2) d DUP B 4
F5_2 F Uani 0.6083(5) -0.0440(9) 0.4357(9) 0.360(12) 0.050(2) d DUP B 4
F6_2 F Uani 0.7265(5) 0.1539(8) 0.5224(8) 0.360(12) 0.045(2) d DUP B 4
H5AA H Uiso 0.51806 0.28572 0.42971 0.491(8) 0.0280 c RUP A 1
H5AB H Uiso 0.52836 0.14153 0.45728 0.491(8) 0.0280 c RUP A 1
H2A H Uiso 0.60357 0.11477 0.70056 1.000 0.0590 c RU . .
H2B H Uiso 0.53243 0.10996 0.69660 1.000 0.0590 c RU . .
H6AA H Uiso 0.41330 0.18055 0.31235 0.491(8) 0.0320 c RUP A 1
H3A H Uiso 0.57722 0.24242 0.84457 1.000 0.0550 c RU . .
H3B H Uiso 0.64627 0.25416 0.84269 1.000 0.0550 c RU . .
H6AB H Uiso 0.41814 0.12713 0.42496 0.491(8) 0.0320 c RUP A 1
H4A H Uiso 0.56375 0.55579 0.74519 1.000 0.0570 c RU . .
H4B H Uiso 0.63852 0.50176 0.83756 1.000 0.0570 c RU . .
H4C H Uiso 0.57643 0.48212 0.85617 1.000 0.0570 c RU . .
H8AA H Uiso 0.30081 0.21101 0.35388 0.491(8) 0.0280 c RUP A 1
H5A H Uiso 0.46699 0.11143 0.51037 0.509(8) 0.0320 c RUP A 2
H5B H Uiso 0.53205 0.10827 0.49792 0.509(8) 0.0320 c RUP A 2
H8AB H Uiso 0.29440 0.27478 0.24216 0.491(8) 0.0280 c RUP A 1
H6A H Uiso 0.48851 0.28695 0.37937 0.509(8) 0.0290 c RUP A 2
H6B H Uiso 0.43962 0.16974 0.32233 0.509(8) 0.0290 c RUP A 2
H9AA H Uiso 0.24726 0.43410 0.27782 0.491(8) 0.0330 c RUP A 1
H9AB H Uiso 0.27470 0.38606 0.40726 0.491(8) 0.0330 c RUP A 1
H8A H Uiso 0.32327 0.17557 0.33400 0.509(8) 0.0320 c RUP A 2
H8B H Uiso 0.31036 0.25324 0.22357 0.509(8) 0.0320 c RUP A 2
H9A H Uiso 0.25095 0.38698 0.26189 0.509(8) 0.0320 c RUP A 2
H9B H Uiso 0.27971 0.32655 0.38766 0.509(8) 0.0320 c RUP A 2
H10A H Uiso 0.32256 0.65734 0.34805 0.491(8) 0.0340 c RUP A 1
H10B H Uiso 0.38722 0.64161 0.47844 0.491(8) 0.0340 c RUP A 1
H10C H Uiso 0.31090 0.61665 0.44839 0.491(8) 0.0340 c RUP A 1
H10D H Uiso 0.30130 0.61687 0.33368 0.509(8) 0.0380 c RUP A 2
H10E H Uiso 0.37266 0.62038 0.45726 0.509(8) 0.0380 c RUP A 2
H10F H Uiso 0.30464 0.56878 0.44695 0.509(8) 0.0380 c RUP A 2


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

# 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 C1 2.0337(19) . . yes
Pt1 C7 2.039(13) . . yes
Pt1 C7A 2.048(14) . . yes
Pt1 C1 2.0337(19) . 3_666 yes
Pt1 C7 2.039(13) . 3_666 yes
Pt1 C7A 2.048(14) . 3_666 yes
P1_1 F1_1 1.620(6) . . yes
P1_1 F2_1 1.600(7) . . yes
P1_1 F3_1 1.579(6) . . yes
P1_1 F4_1 1.599(11) . . yes
P1_1 F5_1 1.598(5) . . yes
P1_1 F6_1 1.580(5) . . yes
P1_2 F1_2 1.628(13) . . yes
P1_2 F5_2 1.570(14) . . yes
P1_2 F6_2 1.592(14) . . yes
P1_2 F4_2 1.604(18) . . yes
P1_2 F2_2 1.591(16) . . yes
P1_2 F3_2 1.557(13) . . yes
N1 C5A 1.580(5) . . yes
N1 C5 1.406(5) . . yes
N1 C2 1.459(4) . . yes
N1 C1 1.321(3) . . yes
N2 C3 1.462(4) . . yes
N2 C4 1.446(3) . . yes
N2 C1 1.326(2) . . yes
N3 C6 1.451(12) . . yes
N3 C7 1.325(14) . . yes
N3 C8 1.471(12) . . yes
N3A C8A 1.480(12) . . yes
N3A C7A 1.344(13) . . yes
N3A C6A 1.459(11) . . yes
N4 C10 1.455(15) . . yes
N4 C9 1.467(16) . . yes
N4 C7 1.33(2) . . yes
N4A C10A 1.454(14) . . yes
N4A C9A 1.466(15) . . yes
N4A C7A 1.327(19) . . yes
C2 C3 1.515(4) . . no
C5 C6 1.495(7) . . no
C5A C6A 1.512(9) . . no
C8 C9 1.519(11) . . no
C8A C9A 1.506(10) . . no
C2 H2B 0.9900 . . no
C2 H2A 0.9900 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5B 0.9900 . . no
C5 H5A 0.9900 . . no
C5A H5AA 0.9900 . . no
C5A H5AB 0.9900 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C6A H6AA 0.9900 . . no
C6A H6AB 0.9900 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C8A H8AA 0.9900 . . no
C8A H8AB 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C9A H9AA 0.9900 . . no
C9A H9AB 0.9900 . . no
C10 H10D 0.9800 . . no
C10 H10E 0.9800 . . no
C10 H10F 0.9800 . . no
C10A H10B 0.9800 . . no
C10A H10C 0.9800 . . no
C10A H10A 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
C1 Pt1 C7 88.8(4) . . . yes
C1 Pt1 C7A 88.5(4) . . . yes
C1 Pt1 C1 180.00 . . 3_666 yes
C1 Pt1 C7 91.2(4) . . 3_666 yes
C1 Pt1 C7A 91.5(4) . . 3_666 yes
C1 Pt1 C7 91.2(4) 3_666 . . yes
C7 Pt1 C7 180.00 . . 3_666 yes
C1 Pt1 C7A 91.5(4) 3_666 . . yes
C7A Pt1 C7A 180.00 . . 3_666 yes
C1 Pt1 C7 88.8(4) 3_666 . 3_666 yes
C1 Pt1 C7A 88.5(4) 3_666 . 3_666 yes
F1_1 P1_1 F4_1 89.3(5) . . . yes
F1_1 P1_1 F5_1 89.0(3) . . . yes
F1_1 P1_1 F6_1 88.6(4) . . . yes
F2_1 P1_1 F3_1 90.2(4) . . . yes
F2_1 P1_1 F4_1 177.5(5) . . . yes
F2_1 P1_1 F5_1 89.2(3) . . . yes
F2_1 P1_1 F6_1 89.2(4) . . . yes
F3_1 P1_1 F4_1 91.1(5) . . . yes
F3_1 P1_1 F5_1 90.6(4) . . . yes
F3_1 P1_1 F6_1 91.8(4) . . . yes
F4_1 P1_1 F5_1 88.7(4) . . . yes
F4_1 P1_1 F6_1 92.9(5) . . . yes
F5_1 P1_1 F6_1 177.1(4) . . . yes
F1_1 P1_1 F2_1 89.4(3) . . . yes
F1_1 P1_1 F3_1 179.4(4) . . . yes
F2_2 P1_2 F3_2 91.4(8) . . . yes
F2_2 P1_2 F4_2 174.5(9) . . . yes
F2_2 P1_2 F5_2 91.4(8) . . . yes
F2_2 P1_2 F6_2 90.7(8) . . . yes
F3_2 P1_2 F4_2 94.1(8) . . . yes
F3_2 P1_2 F5_2 91.2(7) . . . yes
F3_2 P1_2 F6_2 90.0(7) . . . yes
F4_2 P1_2 F5_2 89.4(9) . . . yes
F4_2 P1_2 F6_2 88.4(8) . . . yes
F5_2 P1_2 F6_2 177.6(9) . . . yes
F1_2 P1_2 F6_2 88.8(6) . . . yes
F1_2 P1_2 F3_2 178.2(7) . . . yes
F1_2 P1_2 F4_2 84.5(8) . . . yes
F1_2 P1_2 F2_2 90.0(7) . . . yes
F1_2 P1_2 F5_2 90.0(7) . . . yes
C1 N1 C2 113.59(19) . . . yes
C1 N1 C5 140.7(3) . . . yes
C1 N1 C5A 114.1(2) . . . yes
C2 N1 C5 104.6(3) . . . yes
C2 N1 C5A 131.4(3) . . . yes
C3 N2 C4 120.00(17) . . . yes
C1 N2 C4 126.96(18) . . . yes
C1 N2 C3 112.79(18) . . . yes
C6 N3 C7 122.7(9) . . . yes
C6 N3 C8 124.2(7) . . . yes
C7 N3 C8 112.7(9) . . . yes
C6A N3A C7A 132.9(10) . . . yes
C6A N3A C8A 115.1(6) . . . yes
C7A N3A C8A 110.9(9) . . . yes
C7 N4 C10 126.2(13) . . . yes
C9 N4 C10 120.9(13) . . . yes
C7 N4 C9 112.9(9) . . . yes
C7A N4A C10A 127.3(12) . . . yes
C7A N4A C9A 112.4(8) . . . yes
C9A N4A C10A 119.9(12) . . . yes
N1 C1 N2 108.48(17) . . . yes
Pt1 C1 N2 126.67(14) . . . yes
Pt1 C1 N1 124.84(15) . . . yes
N1 C2 C3 102.15(19) . . . yes
N2 C3 C2 102.82(19) . . . yes
N1 C5 C6 112.0(4) . . . yes
N1 C5A C6A 110.4(4) . . . yes
N3 C6 C5 112.8(6) . . . yes
N3A C6A C5A 116.0(5) . . . yes
Pt1 C7 N3 121.7(9) . . . yes
Pt1 C7 N4 129.7(9) . . . yes
N3 C7 N4 108.6(11) . . . yes
Pt1 C7A N4A 124.7(8) . . . yes
Pt1 C7A N3A 126.3(9) . . . yes
N3A C7A N4A 109.1(12) . . . yes
N3 C8 C9 101.9(6) . . . yes
N3A C8A C9A 102.5(6) . . . yes
N4 C9 C8 102.0(8) . . . yes
N4A C9A C8A 102.3(7) . . . yes
H2A C2 H2B 109.00 . . . no
N1 C2 H2A 111.00 . . . no
N1 C2 H2B 111.00 . . . no
C3 C2 H2A 111.00 . . . no
C3 C2 H2B 111.00 . . . no
N2 C3 H3B 111.00 . . . no
C2 C3 H3A 111.00 . . . no
N2 C3 H3A 111.00 . . . no
H3A C3 H3B 109.00 . . . no
C2 C3 H3B 111.00 . . . no
N2 C4 H4B 109.00 . . . no
N2 C4 H4A 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
N2 C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
C6 C5 H5A 109.00 . . . no
C6 C5 H5B 109.00 . . . no
N1 C5 H5A 109.00 . . . no
N1 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C6A C5A H5AA 110.00 . . . no
N1 C5A H5AA 110.00 . . . no
N1 C5A H5AB 110.00 . . . no
C6A C5A H5AB 110.00 . . . no
H5AA C5A H5AB 108.00 . . . no
H6A C6 H6B 108.00 . . . no
N3 C6 H6A 109.00 . . . no
N3 C6 H6B 109.00 . . . no
C5 C6 H6B 109.00 . . . no
C5 C6 H6A 109.00 . . . no
C5A C6A H6AA 108.00 . . . no
C5A C6A H6AB 108.00 . . . no
N3A C6A H6AA 108.00 . . . no
N3A C6A H6AB 108.00 . . . no
H6AA C6A H6AB 107.00 . . . no
C9 C8 H8A 111.00 . . . no
N3 C8 H8A 111.00 . . . no
N3 C8 H8B 111.00 . . . no
C9 C8 H8B 111.00 . . . no
H8A C8 H8B 109.00 . . . no
H8AA C8A H8AB 109.00 . . . no
N3A C8A H8AA 111.00 . . . no
N3A C8A H8AB 111.00 . . . no
C9A C8A H8AB 111.00 . . . no
C9A C8A H8AA 111.00 . . . no
H9A C9 H9B 109.00 . . . no
C8 C9 H9B 111.00 . . . no
N4 C9 H9A 111.00 . . . no
N4 C9 H9B 111.00 . . . no
C8 C9 H9A 111.00 . . . no
N4A C9A H9AA 111.00 . . . no
N4A C9A H9AB 111.00 . . . no
C8A C9A H9AA 111.00 . . . no
C8A C9A H9AB 111.00 . . . no
H9AA C9A H9AB 109.00 . . . no
H10D C10 H10F 109.00 . . . no
H10E C10 H10F 109.00 . . . no
N4 C10 H10D 109.00 . . . no
H10D C10 H10E 109.00 . . . no
N4 C10 H10E 109.00 . . . no
N4 C10 H10F 110.00 . . . no
H10B C10A H10C 110.00 . . . no
N4A C10A H10A 109.00 . . . no
N4A C10A H10B 109.00 . . . no
N4A C10A H10C 110.00 . . . no
H10A C10A H10B 109.00 . . . no
H10A C10A H10C 110.00 . . . 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
C7 Pt1 C1 N1 52.9(4) . . . . no
C7 Pt1 C1 N2 -128.2(4) . . . . no
C7 Pt1 C1 N1 -127.1(4) 3_666 . . . no
C7 Pt1 C1 N2 51.8(4) 3_666 . . . no
C1 Pt1 C7 N3 -57.9(11) . . . . no
C1 Pt1 C7 N4 120.9(14) . . . . no
C1 Pt1 C7 N3 122.2(11) 3_666 . . . no
C1 Pt1 C7 N4 -59.1(14) 3_666 . . . no
C2 N1 C1 Pt1 178.7(2) . . . . no
C2 N1 C1 N2 -0.4(3) . . . . no
C5 N1 C1 Pt1 -16.2(6) . . . . no
C5 N1 C1 N2 164.7(5) . . . . no
C1 N1 C2 C3 -2.2(3) . . . . no
C5 N1 C2 C3 -172.5(3) . . . . no
C1 N1 C5 C6 10.4(8) . . . . no
C2 N1 C5 C6 176.4(4) . . . . no
C3 N2 C1 Pt1 -175.96(19) . . . . no
C3 N2 C1 N1 3.1(3) . . . . no
C4 N2 C1 Pt1 -1.7(4) . . . . no
C4 N2 C1 N1 177.3(3) . . . . no
C1 N2 C3 C2 -4.3(3) . . . . no
C4 N2 C3 C2 -179.0(3) . . . . no
C7 N3 C6 C5 87.0(11) . . . . no
C8 N3 C6 C5 -101.1(8) . . . . no
C6 N3 C7 Pt1 -2.6(15) . . . . no
C6 N3 C7 N4 178.4(10) . . . . no
C8 N3 C7 Pt1 -175.4(7) . . . . no
C8 N3 C7 N4 5.6(15) . . . . no
C6 N3 C8 C9 175.2(7) . . . . no
C7 N3 C8 C9 -12.1(10) . . . . no
C9 N4 C7 Pt1 -174.9(9) . . . . no
C9 N4 C7 N3 4.1(17) . . . . no
C10 N4 C7 Pt1 6(2) . . . . no
C10 N4 C7 N3 -175.6(13) . . . . no
C7 N4 C9 C8 -11.2(14) . . . . no
C10 N4 C9 C8 168.4(11) . . . . no
N1 C2 C3 N2 3.6(3) . . . . no
N1 C5 C6 N3 -67.4(7) . . . . no
N3 C8 C9 N4 12.9(8) . . . . 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)
#
C2 H2A F2_1 0.9900 2.5300 3.176(7) 122.00 2_646 yes
C2 H2A F2_2 0.9900 2.4900 3.101(14) 120.00 4_555 yes
C3 H3A F5_2 0.9900 2.4000 2.932(11) 113.00 4_555 yes
C5 H5A F5_2 0.9900 2.3400 3.301(14) 162.00 3_656 yes
C5 H5B F4_2 0.9900 2.4600 3.28(2) 140.00 . yes
C5 H5B F4_1 0.9900 2.4900 3.356(13) 146.00 3_666 yes
C9 H9A F4_1 0.9900 2.3500 3.329(11) 171.00 6_545 yes
C9 H9A F4_2 0.9900 2.2800 3.244(15) 164.00 8_454 yes
C10 H10F F3_1 0.9800 2.5200 3.481(16) 167.00 7_566 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
#;
# ?
#;


#===END
_exptl_crystal_recrystallization_method 'MeCN/Et2O Vapor Diffusion'
