# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_berma11_0ma_sq
_database_code_depnum_ccdc_archive 'CCDC 2014590'
loop_
_audit_author_name
_audit_author_address
'Jens Oberkofler'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 N8 Ni, Ag Cl3, C2 H6 O S'
# 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            'C34 H30 Ag Cl3 F0 N8 Ni O S'
_chemical_formula_iupac          ?
_chemical_formula_weight         871.63
_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'
Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' 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'
Ni Ni 0.3393 1.1124 ' 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'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62

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

_cell_length_a                   28.136(2)
_cell_length_b                   17.1992(13)
_cell_length_c                   7.4871(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3623.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9542
_cell_measurement_theta_min      2.3683
_cell_measurement_theta_max      28.4603
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.044
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    1.379
_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
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_T_max  0.7460

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             J. Oberkofler
scanspeed                           10 s per frame
dx                                  34 mm
4800 frames measured in 18 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 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            170003
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4295
# number of observed reflections (> n sig(I))
_reflns_number_gt                3853
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 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)+(0.0244P)²+12.7992P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_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         4295
_refine_ls_number_parameters     233
_refine_ls_number_restraints     15
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.096

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

# 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
Ag1 Ag Uani 0.50954(2) 0.75000 -0.07235(5) 1.000 0.0206(1) d STP . .
Ni1 Ni Uani 0.54679(2) 0.75000 0.34762(7) 1.000 0.0109(1) d STP . .
Cl1 Cl Uani 0.59549(4) 0.75000 -0.09687(16) 1.000 0.0298(3) d STP . .
Cl2 Cl Uani 0.45499(2) 0.63546(4) -0.10638(10) 1.000 0.0187(2) d . . .
S1 S Uani 0.73120(4) 0.75000 0.04572(16) 1.000 0.0298(3) d STU . .
N1 N Uani 0.64040(8) 0.68116(13) 0.3750(3) 1.000 0.0135(6) d . . .
N2 N Uani 0.58937(7) 0.60159(12) 0.2625(3) 1.000 0.0120(6) d . . .
N3 N Uani 0.50512(8) 0.59794(13) 0.2990(3) 1.000 0.0122(6) d . . .
N4 N Uani 0.45459(7) 0.68066(13) 0.4047(3) 1.000 0.0127(6) d . . .
C1 C Uani 0.65869(14) 0.75000 0.4640(6) 1.000 0.0161(11) d STP . .
C2 C Uani 0.59391(9) 0.67317(15) 0.3341(4) 1.000 0.0132(7) d . . .
C3 C Uani 0.66618(10) 0.61576(16) 0.3251(4) 1.000 0.0155(7) d . . .
C4 C Uani 0.71397(10) 0.59669(17) 0.3422(4) 1.000 0.0188(8) d . . .
C5 C Uani 0.72740(10) 0.52493(17) 0.2761(4) 1.000 0.0224(8) d . . .
C6 C Uani 0.69484(10) 0.47423(17) 0.1962(4) 1.000 0.0223(9) d . . .
C7 C Uani 0.64693(10) 0.49312(16) 0.1807(4) 1.000 0.0178(8) d . . .
C8 C Uani 0.63354(9) 0.56487(15) 0.2489(4) 1.000 0.0142(7) d . . .
C9 C Uani 0.54505(9) 0.56950(15) 0.1950(4) 1.000 0.0144(7) d . . .
C10 C Uani 0.50003(9) 0.67257(15) 0.3511(4) 1.000 0.0118(7) d . . .
C11 C Uani 0.46223(9) 0.55779(16) 0.3158(4) 1.000 0.0135(7) d . . .
C12 C Uani 0.44969(10) 0.48153(16) 0.2756(4) 1.000 0.0154(7) d . . .
C13 C Uani 0.40247(10) 0.46231(17) 0.3007(4) 1.000 0.0199(8) d . . .
C14 C Uani 0.36944(10) 0.51611(18) 0.3651(4) 1.000 0.0218(8) d . . .
C15 C Uani 0.38241(10) 0.59151(18) 0.4111(4) 1.000 0.0197(8) d . . .
C16 C Uani 0.42969(10) 0.61092(16) 0.3838(4) 1.000 0.0142(7) d . . .
C17 C Uani 0.43618(13) 0.75000 0.4910(5) 1.000 0.0153(10) d STP . .
O1 O Uani 0.78395(13) 0.75000 0.0562(5) 1.000 0.0528(8) d STU . .
C18 C Uani 0.71537(13) 0.6725(2) -0.0996(4) 1.000 0.0312(8) d U . .
H1A H Uiso 0.69390 0.75000 0.45990 1.000 0.0190 c RUP . .
H1B H Uiso 0.64870 0.75000 0.59080 1.000 0.0190 c RUP . .
H4 H Uiso 0.73610 0.63100 0.39630 1.000 0.0230 c RU . .
H5 H Uiso 0.75970 0.50960 0.28530 1.000 0.0270 c RU . .
H6 H Uiso 0.70570 0.42570 0.15130 1.000 0.0270 c RU . .
H7 H Uiso 0.62470 0.45890 0.12650 1.000 0.0210 c RU . .
H9A H Uiso 0.54090 0.58450 0.06830 1.000 0.0170 c RU . .
H9B H Uiso 0.54620 0.51200 0.20140 1.000 0.0170 c RU . .
H12 H Uiso 0.47230 0.44480 0.23330 1.000 0.0180 c RU . .
H13 H Uiso 0.39220 0.41110 0.27330 1.000 0.0240 c RU . .
H14 H Uiso 0.33720 0.50070 0.37790 1.000 0.0260 c RU . .
H15 H Uiso 0.36020 0.62760 0.45840 1.000 0.0240 c RU . .
H17A H Uiso 0.40100 0.75000 0.48460 1.000 0.0180 c RUP . .
H17B H Uiso 0.44550 0.75000 0.61860 1.000 0.0180 c RUP . .
H18A H Uiso 0.68090 0.67250 -0.11790 1.000 0.0470 c RU . .
H18B H Uiso 0.72510 0.62290 -0.04640 1.000 0.0470 c RU . .
H18C H Uiso 0.73140 0.67930 -0.21480 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
Ag1 Cl2 2.5103(8) . 8_565 yes
Ag1 Cl1 2.4253(13) . . yes
Ag1 Cl2 2.5103(8) . . yes
Ni1 C2 1.875(3) . . yes
Ni1 C10 1.872(3) . . yes
Ni1 C2 1.875(3) . 8_565 yes
Ni1 C10 1.872(3) . 8_565 yes
S1 O1 1.486(4) . . yes
S1 C18 1.777(3) . . yes
S1 C18 1.777(3) . 8_565 yes
N1 C3 1.390(4) . . yes
N1 C1 1.453(3) . . yes
N1 C2 1.350(3) . . yes
N2 C9 1.454(3) . . yes
N2 C2 1.349(3) . . yes
N2 C8 1.398(3) . . yes
N3 C9 1.452(3) . . yes
N3 C10 1.349(3) . . yes
N3 C11 1.396(3) . . yes
N4 C10 1.347(3) . . yes
N4 C17 1.452(3) . . yes
N4 C16 1.398(4) . . yes
C3 C4 1.390(4) . . no
C3 C8 1.391(4) . . no
C4 C5 1.382(4) . . no
C5 C6 1.399(4) . . no
C6 C7 1.391(4) . . no
C7 C8 1.388(4) . . no
C11 C12 1.391(4) . . no
C11 C16 1.390(4) . . no
C12 C13 1.382(4) . . no
C13 C14 1.397(4) . . no
C14 C15 1.391(4) . . no
C15 C16 1.387(4) . . no
C1 H1A 0.9900 . . no
C1 H1B 0.9900 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 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
Cl1 Ag1 Cl2 127.01(2) . . . yes
Cl1 Ag1 Cl2 127.01(2) . . 8_565 yes
Cl2 Ag1 Cl2 103.40(3) . . 8_565 yes
C2 Ni1 C10 177.66(13) 8_565 . . yes
C10 Ni1 C10 90.69(11) . . 8_565 yes
C2 Ni1 C10 89.79(11) 8_565 . 8_565 yes
C2 Ni1 C2 89.65(11) . . 8_565 yes
C2 Ni1 C10 177.66(13) . . 8_565 yes
C2 Ni1 C10 89.79(11) . . . yes
C18 S1 C18 97.18(16) . . 8_565 yes
O1 S1 C18 106.41(16) . . . yes
O1 S1 C18 106.41(16) . . 8_565 yes
C1 N1 C3 126.7(2) . . . yes
C1 N1 C2 122.0(2) . . . yes
C2 N1 C3 111.2(2) . . . yes
C2 N2 C9 124.5(2) . . . yes
C2 N2 C8 110.9(2) . . . yes
C8 N2 C9 124.4(2) . . . yes
C10 N3 C11 110.7(2) . . . yes
C9 N3 C10 123.9(2) . . . yes
C9 N3 C11 123.4(2) . . . yes
C16 N4 C17 125.2(2) . . . yes
C10 N4 C16 110.7(2) . . . yes
C10 N4 C17 123.8(2) . . . yes
N1 C1 N1 109.2(3) . . 8_565 yes
Ni1 C2 N2 126.72(19) . . . yes
Ni1 C2 N1 127.0(2) . . . yes
N1 C2 N2 106.0(2) . . . yes
C4 C3 C8 121.9(3) . . . no
N1 C3 C8 106.0(2) . . . yes
N1 C3 C4 132.2(3) . . . yes
C3 C4 C5 116.2(3) . . . no
C4 C5 C6 122.0(3) . . . no
C5 C6 C7 121.6(3) . . . no
C6 C7 C8 116.1(3) . . . no
C3 C8 C7 122.1(2) . . . no
N2 C8 C3 105.8(2) . . . yes
N2 C8 C7 132.1(2) . . . yes
N2 C9 N3 110.4(2) . . . yes
Ni1 C10 N3 126.7(2) . . . yes
Ni1 C10 N4 126.7(2) . . . yes
N3 C10 N4 106.6(2) . . . yes
C12 C11 C16 122.1(2) . . . no
N3 C11 C16 106.1(2) . . . yes
N3 C11 C12 131.8(2) . . . yes
C11 C12 C13 116.1(3) . . . no
C12 C13 C14 121.9(3) . . . no
C13 C14 C15 121.9(3) . . . no
C14 C15 C16 116.1(3) . . . no
C11 C16 C15 121.8(3) . . . no
N4 C16 C11 106.0(2) . . . yes
N4 C16 C15 132.1(3) . . . yes
N4 C17 N4 110.5(3) . . 8_565 yes
N1 C1 H1B 110.00 8_565 . . no
N1 C1 H1B 110.00 . . . no
H1A C1 H1B 108.00 . . . no
N1 C1 H1A 110.00 . . . no
N1 C1 H1A 110.00 8_565 . . no
C3 C4 H4 122.00 . . . no
C5 C4 H4 122.00 . . . no
C6 C5 H5 119.00 . . . no
C4 C5 H5 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C6 C7 H7 122.00 . . . no
C8 C7 H7 122.00 . . . no
N3 C9 H9A 110.00 . . . no
N2 C9 H9A 110.00 . . . no
N2 C9 H9B 110.00 . . . no
H9A C9 H9B 108.00 . . . no
N3 C9 H9B 110.00 . . . no
C11 C12 H12 122.00 . . . no
C13 C12 H12 122.00 . . . no
C14 C13 H13 119.00 . . . no
C12 C13 H13 119.00 . . . no
C15 C14 H14 119.00 . . . no
C13 C14 H14 119.00 . . . no
C14 C15 H15 122.00 . . . no
C16 C15 H15 122.00 . . . no
N4 C17 H17B 110.00 8_565 . . no
N4 C17 H17A 110.00 . . . no
N4 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N4 C17 H17A 110.00 8_565 . . no
S1 C18 H18A 109.00 . . . no
S1 C18 H18B 110.00 . . . no
S1 C18 H18C 110.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 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
C10 Ni1 C2 N1 -160.2(3) . . . . no
C10 Ni1 C2 N2 28.0(3) . . . . no
C2 Ni1 C2 N1 22.0(3) 8_565 . . . no
C2 Ni1 C2 N2 -149.8(3) 8_565 . . . no
C2 Ni1 C10 N3 -18.7(3) . . . . no
C2 Ni1 C10 N4 161.9(3) . . . . no
C10 Ni1 C10 N3 159.0(3) 8_565 . . . no
C10 Ni1 C10 N4 -20.4(3) 8_565 . . . no
C2 N1 C1 N1 -47.8(4) . . . 8_565 no
C3 N1 C1 N1 133.9(3) . . . 8_565 no
C1 N1 C2 Ni1 10.0(4) . . . . no
C1 N1 C2 N2 -176.8(3) . . . . no
C3 N1 C2 Ni1 -171.4(2) . . . . no
C3 N1 C2 N2 1.8(3) . . . . no
C1 N1 C3 C4 -0.3(5) . . . . no
C1 N1 C3 C8 178.6(3) . . . . no
C2 N1 C3 C4 -178.7(3) . . . . no
C2 N1 C3 C8 0.1(3) . . . . no
C8 N2 C2 Ni1 170.2(2) . . . . no
C8 N2 C2 N1 -3.0(3) . . . . no
C9 N2 C2 Ni1 -5.1(4) . . . . no
C9 N2 C2 N1 -178.3(2) . . . . no
C2 N2 C8 C3 3.1(3) . . . . no
C2 N2 C8 C7 -178.0(3) . . . . no
C9 N2 C8 C3 178.4(2) . . . . no
C9 N2 C8 C7 -2.7(5) . . . . no
C2 N2 C9 N3 -33.4(4) . . . . no
C8 N2 C9 N3 151.9(2) . . . . no
C10 N3 C9 N2 43.4(3) . . . . no
C11 N3 C9 N2 -154.4(2) . . . . no
C9 N3 C10 Ni1 -14.1(4) . . . . no
C9 N3 C10 N4 165.4(2) . . . . no
C11 N3 C10 Ni1 -178.3(2) . . . . no
C11 N3 C10 N4 1.2(3) . . . . no
C9 N3 C11 C12 14.0(5) . . . . no
C9 N3 C11 C16 -165.1(2) . . . . no
C10 N3 C11 C12 178.3(3) . . . . no
C10 N3 C11 C16 -0.8(3) . . . . no
C16 N4 C10 Ni1 178.3(2) . . . . no
C16 N4 C10 N3 -1.2(3) . . . . no
C17 N4 C10 Ni1 -8.2(4) . . . . no
C17 N4 C10 N3 172.3(3) . . . . no
C10 N4 C16 C11 0.7(3) . . . . no
C10 N4 C16 C15 -176.3(3) . . . . no
C17 N4 C16 C11 -172.6(3) . . . . no
C17 N4 C16 C15 10.4(5) . . . . no
C10 N4 C17 N4 41.8(4) . . . 8_565 no
C16 N4 C17 N4 -145.7(3) . . . 8_565 no
N1 C3 C4 C5 179.9(3) . . . . no
C8 C3 C4 C5 1.2(4) . . . . no
N1 C3 C8 N2 -1.9(3) . . . . no
N1 C3 C8 C7 179.1(3) . . . . no
C4 C3 C8 N2 177.1(3) . . . . no
C4 C3 C8 C7 -2.0(5) . . . . no
C3 C4 C5 C6 0.1(4) . . . . no
C4 C5 C6 C7 -0.7(5) . . . . no
C5 C6 C7 C8 0.0(4) . . . . no
C6 C7 C8 N2 -177.5(3) . . . . no
C6 C7 C8 C3 1.3(4) . . . . no
N3 C11 C12 C13 -176.5(3) . . . . no
C16 C11 C12 C13 2.4(4) . . . . no
N3 C11 C16 N4 0.0(3) . . . . no
N3 C11 C16 C15 177.4(3) . . . . no
C12 C11 C16 N4 -179.2(3) . . . . no
C12 C11 C16 C15 -1.8(5) . . . . no
C11 C12 C13 C14 -0.9(4) . . . . no
C12 C13 C14 C15 -1.4(5) . . . . no
C13 C14 C15 C16 2.0(4) . . . . no
C14 C15 C16 N4 176.1(3) . . . . no
C14 C15 C16 C11 -0.5(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)
#
C1 H1B Cl1 0.9900 2.7800 3.738(5) 164.00 1_556 yes
C7 H7 Cl2 0.9500 2.7700 3.664(3) 157.00 5_665 yes
C9 H9B Cl2 0.9900 2.6300 3.587(3) 161.00 5_665 yes
C12 H12 Cl2 0.9500 2.6400 3.584(3) 170.00 5_665 yes
C18 H18A Cl1 0.9800 2.7500 3.627(4) 149.00 . 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
#;
# ?
#;


#===END
####################################################################### 
# 
# 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_berma12_0ma
_database_code_depnum_ccdc_archive 'CCDC 2014591'
loop_
_audit_author_name
_audit_author_address
'Jens Oberkofler'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 N8 Pd, 2(C F3 O3 S), C2 H6 O S'
# 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            'C36 H30 F6 N8 O7 Pd S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1003.26
_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'
O O 0.0106 0.0060 ' 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'
S S 0.1246 0.1234 ' 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  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   17.3811(14)
_cell_length_b                   14.4850(12)
_cell_length_c                   16.7476(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.674(3)
_cell_angle_gamma                90
_cell_volume                     3767.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9077
_cell_measurement_theta_min      2.6743
_cell_measurement_theta_max      25.6749
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    0.752
_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
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F.Dyckhoff
scanspeed                           40 s per frame
dx                                  37 mm
2534 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_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            114167
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.35
_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             6898
# number of observed reflections (> n sig(I))
_reflns_number_gt                6121
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 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)+(0.0118P)²+15.0882P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_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         6898
_refine_ls_number_parameters     591
_refine_ls_number_restraints     108
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.087

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.56063(2) 0.09866(2) 0.74182(2) 0.01225(8) Uani 1 1 d . . . . .
O1 O 0.77370(17) 0.45783(19) 0.69791(18) 0.0272(6) Uani 1 1 d . . . . .
S1 S 0.78868(6) 0.36617(7) 0.73641(6) 0.01840(19) Uani 1 1 d . . . . .
F1 F 0.95035(14) 0.40093(18) 0.78163(17) 0.0358(6) Uani 1 1 d . . . . .
N1 N 0.75209(17) 0.1057(2) 0.81170(18) 0.0146(6) Uani 1 1 d . . . . .
C1 C 0.6839(2) 0.1099(2) 0.8299(2) 0.0148(7) Uani 1 1 d . . . . .
N2 N 0.71636(18) 0.1217(2) 0.91904(19) 0.0151(6) Uani 1 1 d . . . . .
O2 O 0.74340(18) 0.3456(2) 0.78773(18) 0.0354(7) Uani 1 1 d . . . . .
S2 S 0.31882(6) 0.30941(7) 0.73757(6) 0.0202(2) Uani 1 1 d . . . . .
F2 F 0.93214(17) 0.28869(18) 0.85395(17) 0.0405(6) Uani 1 1 d . . . . .
C2 C 0.8294(2) 0.1114(2) 0.8904(2) 0.0163(7) Uani 1 1 d . . . . .
N3 N 0.57923(18) 0.1183(2) 0.92830(19) 0.0146(6) Uani 1 1 d . . . . .
O3 O 0.78696(17) 0.29346(19) 0.67654(17) 0.0246(6) Uani 1 1 d . . . . .
F3 F 0.91322(16) 0.42752(19) 0.88611(16) 0.0417(7) Uani 1 1 d . . . . .
C3 C 0.9146(2) 0.1038(3) 0.9049(2) 0.0202(8) Uani 1 1 d . . . . .
H3 H 0.9297 0.0949 0.8575 0.024 Uiso 1 1 calc R U . . .
N4 N 0.44796(18) 0.0868(2) 0.83387(18) 0.0143(6) Uani 1 1 d . . . . .
O4 O 0.37852(17) 0.2875(2) 0.70317(19) 0.0291(6) Uani 1 1 d . . . . .
F4 F 0.24154(15) 0.41879(16) 0.59865(15) 0.0302(5) Uani 1 1 d . . . . .
C4 C 0.9755(2) 0.1101(3) 0.9932(3) 0.0267(9) Uani 1 1 d . . . . .
H4 H 1.0347 0.1059 1.0070 0.032 Uiso 1 1 calc R U . . .
N5 N 0.37001(17) 0.0782(2) 0.67145(18) 0.0144(6) Uani 1 1 d . . . . .
O5 O 0.34133(17) 0.3895(2) 0.79538(17) 0.0270(6) Uani 1 1 d . . . . .
F5 F 0.18774(16) 0.28255(17) 0.57975(16) 0.0366(6) Uani 1 1 d . . . . .
C5 C 0.9532(2) 0.1224(3) 1.0624(3) 0.0280(9) Uani 1 1 d . . . . .
H5 H 0.9976 0.1261 1.1220 0.034 Uiso 1 1 calc R U . . .
N6 N 0.40264(18) 0.1107(2) 0.56447(18) 0.0145(6) Uani 1 1 d . . . . .
O6 O 0.28640(19) 0.2322(2) 0.76734(19) 0.0334(7) Uani 1 1 d . . . . .
F6 F 0.16379(14) 0.37964(18) 0.66363(16) 0.0326(6) Uani 1 1 d . . . . .
C6 C 0.8683(2) 0.1294(3) 1.0472(2) 0.0229(8) Uani 1 1 d . . . . .
H6 H 0.8532 0.1387 1.0945 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8067(2) 0.1222(2) 0.9591(2) 0.0168(7) Uani 1 1 d . . . . .
N7 N 0.53906(18) 0.1197(2) 0.55401(18) 0.0143(6) Uani 1 1 d . . . . .
C8 C 0.6722(2) 0.1325(3) 0.9746(2) 0.0164(7) Uani 1 1 d . . . . .
H8A H 0.6835 0.1955 1.0003 0.020 Uiso 1 1 calc R U . . .
H8B H 0.6971 0.0882 1.0249 0.020 Uiso 1 1 calc R U . . .
N8 N 0.67288(17) 0.1077(2) 0.64942(18) 0.0143(6) Uani 1 1 d . . . . .
C9 C 0.5286(2) 0.0969(2) 0.8416(2) 0.0141(7) Uani 1 1 d . . . . .
C10 C 0.5312(2) 0.1223(2) 0.9766(2) 0.0155(7) Uani 1 1 d . . . . .
C11 C 0.5536(2) 0.1430(3) 1.0650(2) 0.0181(7) Uani 1 1 d . . . . .
H11 H 0.6111 0.1582 1.1061 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4882(2) 0.1404(3) 1.0905(2) 0.0204(8) Uani 1 1 d . . . . .
H12 H 0.5010 0.1545 1.1506 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4031(2) 0.1175(3) 1.0298(2) 0.0196(8) Uani 1 1 d . . . . .
H13 H 0.3602 0.1154 1.0502 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3805(2) 0.0980(3) 0.9411(2) 0.0183(7) Uani 1 1 d . . . . .
H14 H 0.3229 0.0834 0.8998 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4465(2) 0.1010(2) 0.9157(2) 0.0149(7) Uani 1 1 d . . . . .
C16 C 0.3743(2) 0.0476(3) 0.7562(2) 0.0167(7) Uani 1 1 d . . . . .
H16A H 0.3784 -0.0206 0.7593 0.020 Uiso 1 1 calc R U . . .
H16B H 0.3205 0.0654 0.7587 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4367(2) 0.0939(2) 0.6531(2) 0.0137(7) Uani 1 1 d . . . . .
C18 C 0.2919(2) 0.0841(2) 0.5941(2) 0.0166(7) Uani 1 1 d . . . . .
C19 C 0.2075(2) 0.0691(3) 0.5786(2) 0.0199(8) Uani 1 1 d . . . . .
H19 H 0.1934 0.0533 0.6255 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1449(2) 0.0782(3) 0.4909(3) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.0863 0.0682 0.4773 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1658(2) 0.1018(3) 0.4222(3) 0.0236(8) Uani 1 1 d . . . . .
H21 H 0.1208 0.1074 0.3631 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2505(2) 0.1173(3) 0.4373(2) 0.0209(8) Uani 1 1 d . . . . .
H22 H 0.2648 0.1344 0.3908 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3125(2) 0.1060(2) 0.5253(2) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.4460(2) 0.1366(3) 0.5111(2) 0.0161(7) Uani 1 1 d . . . . .
H24A H 0.4359 0.2031 0.4965 0.019 Uiso 1 1 calc R U . . .
H24B H 0.4197 0.1019 0.4542 0.019 Uiso 1 1 calc R U . . .
C25 C 0.5926(2) 0.1082(2) 0.6423(2) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.7530(2) 0.0838(3) 0.7275(2) 0.0165(7) Uani 1 1 d . . . . .
H32A H 0.7638 0.0169 0.7260 0.020 Uiso 1 1 calc R U . . .
H32B H 0.8011 0.1174 0.7242 0.020 Uiso 1 1 calc R U . . .
C31 C 0.6722(2) 0.1195(2) 0.5661(2) 0.0162(7) Uani 1 1 d . . . . .
C30 C 0.7385(2) 0.1239(2) 0.5418(2) 0.0170(7) Uani 1 1 d . . . . .
H30 H 0.7971 0.1169 0.5841 0.020 Uiso 1 1 calc R U . . .
C29 C 0.7139(2) 0.1391(2) 0.4516(2) 0.0180(7) Uani 1 1 d . . . . .
H29 H 0.7569 0.1434 0.4315 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6272(2) 0.1482(2) 0.3898(2) 0.0182(7) Uani 1 1 d . . . . .
H28 H 0.6132 0.1588 0.3288 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5611(2) 0.1423(2) 0.4143(2) 0.0174(7) Uani 1 1 d . . . . .
H27 H 0.5023 0.1479 0.3720 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5860(2) 0.1276(2) 0.5048(2) 0.0149(7) Uani 1 1 d . . . . .
C34 C 0.2231(2) 0.3490(3) 0.6396(2) 0.0213(8) Uani 1 1 d . . . . .
C33 C 0.9018(2) 0.3709(3) 0.8187(2) 0.0226(8) Uani 1 1 d . . . . .
S3A S 1.0002(5) 0.1795(7) 0.7176(5) 0.0302(10) Uani 0.68(3) 1 d D U P A 1
O7A O 0.9381(8) 0.1085(15) 0.7198(10) 0.033(2) Uani 0.68(3) 1 d D U P A 1
C34A C 1.0204(11) 0.1501(8) 0.6249(10) 0.049(3) Uani 0.68(3) 1 d D U P A 1
H34A H 0.9668 0.1550 0.5693 0.074 Uiso 0.68(3) 1 calc R U P A 1
H34B H 1.0422 0.0868 0.6319 0.074 Uiso 0.68(3) 1 calc R U P A 1
H34C H 1.0633 0.1926 0.6226 0.074 Uiso 0.68(3) 1 calc R U P A 1
C35A C 1.1036(7) 0.1474(10) 0.8038(11) 0.050(3) Uani 0.68(3) 1 d D U P A 1
H35A H 1.1171 0.0841 0.7935 0.076 Uiso 0.68(3) 1 calc R U P A 1
H35B H 1.1030 0.1508 0.8620 0.076 Uiso 0.68(3) 1 calc R U P A 1
H35C H 1.1474 0.1896 0.8032 0.076 Uiso 0.68(3) 1 calc R U P A 1
S3B S 1.0132(12) 0.1788(16) 0.7352(13) 0.043(3) Uani 0.32(3) 1 d D U P A 2
O7B O 0.9431(18) 0.109(3) 0.717(2) 0.035(5) Uani 0.32(3) 1 d D U P A 2
C34B C 1.0600(19) 0.1487(18) 0.663(2) 0.051(4) Uani 0.32(3) 1 d D U P A 2
H34D H 1.0659 0.0814 0.6621 0.076 Uiso 0.32(3) 1 calc R U P A 2
H34E H 1.1169 0.1774 0.6847 0.076 Uiso 0.32(3) 1 calc R U P A 2
H34F H 1.0228 0.1707 0.6023 0.076 Uiso 0.32(3) 1 calc R U P A 2
C35B C 1.1019(14) 0.143(3) 0.8374(16) 0.051(5) Uani 0.32(3) 1 d D U P A 2
H35D H 1.1143 0.0774 0.8330 0.076 Uiso 0.32(3) 1 calc R U P A 2
H35E H 1.0872 0.1510 0.8870 0.076 Uiso 0.32(3) 1 calc R U P A 2
H35F H 1.1527 0.1799 0.8482 0.076 Uiso 0.32(3) 1 calc R U P A 2


_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
Pd1 C25 1.985(3) . ?
Pd1 C9 1.985(3) . ?
Pd1 C1 1.988(3) . ?
Pd1 C17 1.995(3) . ?
O1 S1 1.448(3) . ?
S1 O2 1.433(3) . ?
S1 O3 1.445(3) . ?
S1 C33 1.827(4) . ?
F1 C33 1.325(5) . ?
N1 C1 1.352(4) . ?
N1 C2 1.400(4) . ?
N1 C32 1.452(4) . ?
C1 N2 1.349(4) . ?
N2 C7 1.404(4) . ?
N2 C8 1.457(4) . ?
S2 O4 1.430(3) . ?
S2 O6 1.439(3) . ?
S2 O5 1.448(3) . ?
S2 C34 1.827(4) . ?
F2 C33 1.328(5) . ?
C2 C7 1.382(5) . ?
C2 C3 1.392(5) . ?
N3 C9 1.353(4) . ?
N3 C10 1.400(4) . ?
N3 C8 1.459(4) . ?
F3 C33 1.337(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
N4 C9 1.357(4) . ?
N4 C15 1.397(4) . ?
N4 C16 1.469(4) . ?
F4 C34 1.338(4) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
N5 C17 1.346(4) . ?
N5 C18 1.397(4) . ?
N5 C16 1.457(4) . ?
F5 C34 1.325(4) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
N6 C17 1.350(4) . ?
N6 C23 1.402(4) . ?
N6 C24 1.453(4) . ?
F6 C34 1.340(4) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
N7 C25 1.359(4) . ?
N7 C26 1.401(4) . ?
N7 C24 1.466(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N8 C25 1.345(4) . ?
N8 C31 1.401(4) . ?
N8 C32 1.461(4) . ?
C10 C11 1.385(5) . ?
C10 C15 1.397(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.387(5) . ?
C18 C23 1.388(5) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 C30 1.385(5) . ?
C31 C26 1.390(5) . ?
C30 C29 1.389(5) . ?
C30 H30 0.9500 . ?
C29 C28 1.400(5) . ?
C29 H29 0.9500 . ?
C28 C27 1.386(5) . ?
C28 H28 0.9500 . ?
C27 C26 1.392(5) . ?
C27 H27 0.9500 . ?
S3A O7A 1.503(6) . ?
S3A C35A 1.789(8) . ?
S3A C34A 1.790(6) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
S3B O7B 1.503(8) . ?
S3B C34B 1.789(10) . ?
S3B C35B 1.793(10) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?

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
C25 Pd1 C9 176.74(14) . . ?
C25 Pd1 C1 90.13(14) . . ?
C9 Pd1 C1 89.55(14) . . ?
C25 Pd1 C17 89.58(14) . . ?
C9 Pd1 C17 90.59(14) . . ?
C1 Pd1 C17 177.29(14) . . ?
O2 S1 O3 114.76(19) . . ?
O2 S1 O1 114.86(19) . . ?
O3 S1 O1 114.56(16) . . ?
O2 S1 C33 104.50(17) . . ?
O3 S1 C33 103.33(17) . . ?
O1 S1 C33 102.66(17) . . ?
C1 N1 C2 110.7(3) . . ?
C1 N1 C32 128.4(3) . . ?
C2 N1 C32 120.2(3) . . ?
N2 C1 N1 106.3(3) . . ?
N2 C1 Pd1 127.4(3) . . ?
N1 C1 Pd1 126.3(2) . . ?
C1 N2 C7 110.6(3) . . ?
C1 N2 C8 129.9(3) . . ?
C7 N2 C8 119.5(3) . . ?
O4 S2 O6 115.79(18) . . ?
O4 S2 O5 114.82(17) . . ?
O6 S2 O5 114.95(18) . . ?
O4 S2 C34 103.92(17) . . ?
O6 S2 C34 102.42(17) . . ?
O5 S2 C34 102.28(16) . . ?
C7 C2 C3 122.9(3) . . ?
C7 C2 N1 106.1(3) . . ?
C3 C2 N1 130.9(3) . . ?
C9 N3 C10 111.1(3) . . ?
C9 N3 C8 129.4(3) . . ?
C10 N3 C8 119.5(3) . . ?
C4 C3 C2 115.1(3) . . ?
C4 C3 H3 122.4 . . ?
C2 C3 H3 122.4 . . ?
C9 N4 C15 111.3(3) . . ?
C9 N4 C16 125.4(3) . . ?
C15 N4 C16 122.2(3) . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C17 N5 C18 110.9(3) . . ?
C17 N5 C16 127.0(3) . . ?
C18 N5 C16 121.7(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C17 N6 C23 110.6(3) . . ?
C17 N6 C24 129.0(3) . . ?
C23 N6 C24 120.3(3) . . ?
C5 C6 C7 116.2(3) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 N2 106.1(3) . . ?
C6 C7 N2 132.4(3) . . ?
C25 N7 C26 110.8(3) . . ?
C25 N7 C24 128.3(3) . . ?
C26 N7 C24 120.3(3) . . ?
N2 C8 N3 114.9(3) . . ?
N2 C8 H8A 108.6 . . ?
N3 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
N3 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C25 N8 C31 111.5(3) . . ?
C25 N8 C32 127.9(3) . . ?
C31 N8 C32 119.9(3) . . ?
N3 C9 N4 105.9(3) . . ?
N3 C9 Pd1 127.4(2) . . ?
N4 C9 Pd1 126.1(2) . . ?
C11 C10 C15 121.8(3) . . ?
C11 C10 N3 132.2(3) . . ?
C15 C10 N3 106.0(3) . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
C14 C15 N4 132.5(3) . . ?
C14 C15 C10 121.8(3) . . ?
N4 C15 C10 105.7(3) . . ?
N5 C16 N4 112.9(3) . . ?
N5 C16 H16A 109.0 . . ?
N4 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
N4 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N5 C17 N6 106.5(3) . . ?
N5 C17 Pd1 126.0(2) . . ?
N6 C17 Pd1 127.4(2) . . ?
C19 C18 C23 121.7(3) . . ?
C19 C18 N5 132.1(3) . . ?
C23 C18 N5 106.1(3) . . ?
C20 C19 C18 116.4(3) . . ?
C20 C19 H19 121.8 . . ?
C18 C19 H19 121.8 . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 122.3(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 115.1(3) . . ?
C23 C22 H22 122.4 . . ?
C21 C22 H22 122.4 . . ?
C18 C23 C22 122.7(3) . . ?
C18 C23 N6 105.9(3) . . ?
C22 C23 N6 131.3(3) . . ?
N6 C24 N7 114.7(3) . . ?
N6 C24 H24A 108.6 . . ?
N7 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
N7 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N8 C25 N7 105.9(3) . . ?
N8 C25 Pd1 126.6(2) . . ?
N7 C25 Pd1 127.5(2) . . ?
N1 C32 N8 113.3(3) . . ?
N1 C32 H32A 108.9 . . ?
N8 C32 H32A 108.9 . . ?
N1 C32 H32B 108.9 . . ?
N8 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C30 C31 C26 122.8(3) . . ?
C30 C31 N8 131.5(3) . . ?
C26 C31 N8 105.7(3) . . ?
C31 C30 C29 115.9(3) . . ?
C31 C30 H30 122.1 . . ?
C29 C30 H30 122.1 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C27 C28 C29 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C27 C26 115.9(3) . . ?
C28 C27 H27 122.0 . . ?
C26 C27 H27 122.0 . . ?
C31 C26 C27 121.5(3) . . ?
C31 C26 N7 106.1(3) . . ?
C27 C26 N7 132.4(3) . . ?
F5 C34 F4 107.3(3) . . ?
F5 C34 F6 108.0(3) . . ?
F4 C34 F6 107.3(3) . . ?
F5 C34 S2 112.2(3) . . ?
F4 C34 S2 111.5(3) . . ?
F6 C34 S2 110.3(3) . . ?
F1 C33 F2 107.1(3) . . ?
F1 C33 F3 108.1(3) . . ?
F2 C33 F3 107.2(3) . . ?
F1 C33 S1 110.8(3) . . ?
F2 C33 S1 112.3(3) . . ?
F3 C33 S1 111.2(3) . . ?
O7A S3A C35A 106.0(5) . . ?
O7A S3A C34A 106.3(5) . . ?
C35A S3A C34A 97.0(5) . . ?
S3A C34A H34A 109.5 . . ?
S3A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
S3A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
S3A C35A H35A 109.5 . . ?
S3A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
S3A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O7B S3B C34B 106.0(10) . . ?
O7B S3B C35B 105.5(10) . . ?
C34B S3B C35B 96.7(9) . . ?
S3B C34B H34D 109.5 . . ?
S3B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
S3B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
S3B C35B H35D 109.5 . . ?
S3B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
S3B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 2.3(4) . . . . ?
C32 N1 C1 N2 172.7(3) . . . . ?
C2 N1 C1 Pd1 -176.8(2) . . . . ?
C32 N1 C1 Pd1 -6.4(5) . . . . ?
N1 C1 N2 C7 -1.9(4) . . . . ?
Pd1 C1 N2 C7 177.2(3) . . . . ?
N1 C1 N2 C8 178.6(3) . . . . ?
Pd1 C1 N2 C8 -2.4(5) . . . . ?
C1 N1 C2 C7 -1.8(4) . . . . ?
C32 N1 C2 C7 -173.1(3) . . . . ?
C1 N1 C2 C3 175.1(4) . . . . ?
C32 N1 C2 C3 3.7(6) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
N1 C2 C3 C4 -177.9(4) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C3 C2 C7 C6 2.3(6) . . . . ?
N1 C2 C7 C6 179.5(3) . . . . ?
C3 C2 C7 N2 -176.6(3) . . . . ?
N1 C2 C7 N2 0.6(4) . . . . ?
C5 C6 C7 C2 -1.9(6) . . . . ?
C5 C6 C7 N2 176.7(4) . . . . ?
C1 N2 C7 C2 0.8(4) . . . . ?
C8 N2 C7 C2 -179.6(3) . . . . ?
C1 N2 C7 C6 -178.0(4) . . . . ?
C8 N2 C7 C6 1.6(6) . . . . ?
C1 N2 C8 N3 7.6(5) . . . . ?
C7 N2 C8 N3 -171.9(3) . . . . ?
C9 N3 C8 N2 -0.3(5) . . . . ?
C10 N3 C8 N2 176.7(3) . . . . ?
C10 N3 C9 N4 -0.2(4) . . . . ?
C8 N3 C9 N4 176.9(3) . . . . ?
C10 N3 C9 Pd1 171.2(3) . . . . ?
C8 N3 C9 Pd1 -11.6(5) . . . . ?
C15 N4 C9 N3 -0.4(4) . . . . ?
C16 N4 C9 N3 -168.5(3) . . . . ?
C15 N4 C9 Pd1 -172.0(2) . . . . ?
C16 N4 C9 Pd1 20.0(5) . . . . ?
C9 N3 C10 C11 -178.5(4) . . . . ?
C8 N3 C10 C11 4.1(6) . . . . ?
C9 N3 C10 C15 0.7(4) . . . . ?
C8 N3 C10 C15 -176.7(3) . . . . ?
C15 C10 C11 C12 0.8(5) . . . . ?
N3 C10 C11 C12 179.9(4) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 N4 -179.1(4) . . . . ?
C13 C14 C15 C10 0.1(5) . . . . ?
C9 N4 C15 C14 -179.8(4) . . . . ?
C16 N4 C15 C14 -11.3(6) . . . . ?
C9 N4 C15 C10 0.9(4) . . . . ?
C16 N4 C15 C10 169.3(3) . . . . ?
C11 C10 C15 C14 -1.0(6) . . . . ?
N3 C10 C15 C14 179.7(3) . . . . ?
C11 C10 C15 N4 178.4(3) . . . . ?
N3 C10 C15 N4 -0.9(4) . . . . ?
C17 N5 C16 N4 36.2(5) . . . . ?
C18 N5 C16 N4 -151.9(3) . . . . ?
C9 N4 C16 N5 -41.2(5) . . . . ?
C15 N4 C16 N5 152.0(3) . . . . ?
C18 N5 C17 N6 0.5(4) . . . . ?
C16 N5 C17 N6 173.1(3) . . . . ?
C18 N5 C17 Pd1 177.1(2) . . . . ?
C16 N5 C17 Pd1 -10.3(5) . . . . ?
C23 N6 C17 N5 0.1(4) . . . . ?
C24 N6 C17 N5 176.3(3) . . . . ?
C23 N6 C17 Pd1 -176.4(3) . . . . ?
C24 N6 C17 Pd1 -0.2(5) . . . . ?
C17 N5 C18 C19 176.3(4) . . . . ?
C16 N5 C18 C19 3.2(6) . . . . ?
C17 N5 C18 C23 -0.9(4) . . . . ?
C16 N5 C18 C23 -174.0(3) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
N5 C18 C19 C20 -177.6(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C19 C18 C23 C22 2.2(6) . . . . ?
N5 C18 C23 C22 179.7(3) . . . . ?
C19 C18 C23 N6 -176.6(3) . . . . ?
N5 C18 C23 N6 0.9(4) . . . . ?
C21 C22 C23 C18 -2.2(6) . . . . ?
C21 C22 C23 N6 176.2(4) . . . . ?
C17 N6 C23 C18 -0.7(4) . . . . ?
C24 N6 C23 C18 -177.2(3) . . . . ?
C17 N6 C23 C22 -179.3(4) . . . . ?
C24 N6 C23 C22 4.1(6) . . . . ?
C17 N6 C24 N7 16.8(5) . . . . ?
C23 N6 C24 N7 -167.3(3) . . . . ?
C25 N7 C24 N6 -20.1(5) . . . . ?
C26 N7 C24 N6 169.8(3) . . . . ?
C31 N8 C25 N7 0.5(4) . . . . ?
C32 N8 C25 N7 -170.0(3) . . . . ?
C31 N8 C25 Pd1 -177.5(2) . . . . ?
C32 N8 C25 Pd1 12.0(5) . . . . ?
C26 N7 C25 N8 -0.7(4) . . . . ?
C24 N7 C25 N8 -171.6(3) . . . . ?
C26 N7 C25 Pd1 177.3(2) . . . . ?
C24 N7 C25 Pd1 6.4(5) . . . . ?
C1 N1 C32 N8 28.0(5) . . . . ?
C2 N1 C32 N8 -162.3(3) . . . . ?
C25 N8 C32 N1 -31.0(5) . . . . ?
C31 N8 C32 N1 159.2(3) . . . . ?
C25 N8 C31 C30 179.6(4) . . . . ?
C32 N8 C31 C30 -9.1(6) . . . . ?
C25 N8 C31 C26 -0.1(4) . . . . ?
C32 N8 C31 C26 171.3(3) . . . . ?
C26 C31 C30 C29 1.4(5) . . . . ?
N8 C31 C30 C29 -178.2(4) . . . . ?
C31 C30 C29 C28 -0.7(5) . . . . ?
C30 C29 C28 C27 -0.3(6) . . . . ?
C29 C28 C27 C26 0.6(5) . . . . ?
C30 C31 C26 C27 -1.1(6) . . . . ?
N8 C31 C26 C27 178.6(3) . . . . ?
C30 C31 C26 N7 180.0(3) . . . . ?
N8 C31 C26 N7 -0.3(4) . . . . ?
C28 C27 C26 C31 0.1(5) . . . . ?
C28 C27 C26 N7 178.6(4) . . . . ?
C25 N7 C26 C31 0.6(4) . . . . ?
C24 N7 C26 C31 172.4(3) . . . . ?
C25 N7 C26 C27 -178.1(4) . . . . ?
C24 N7 C26 C27 -6.3(6) . . . . ?
O4 S2 C34 F5 64.8(3) . . . . ?
O6 S2 C34 F5 -56.1(3) . . . . ?
O5 S2 C34 F5 -175.4(3) . . . . ?
O4 S2 C34 F4 -55.6(3) . . . . ?
O6 S2 C34 F4 -176.5(3) . . . . ?
O5 S2 C34 F4 64.2(3) . . . . ?
O4 S2 C34 F6 -174.7(3) . . . . ?
O6 S2 C34 F6 64.4(3) . . . . ?
O5 S2 C34 F6 -54.9(3) . . . . ?
O2 S1 C33 F1 -172.1(3) . . . . ?
O3 S1 C33 F1 67.5(3) . . . . ?
O1 S1 C33 F1 -51.9(3) . . . . ?
O2 S1 C33 F2 68.2(3) . . . . ?
O3 S1 C33 F2 -52.2(3) . . . . ?
O1 S1 C33 F2 -171.6(3) . . . . ?
O2 S1 C33 F3 -51.9(3) . . . . ?
O3 S1 C33 F3 -172.3(3) . . . . ?
O1 S1 C33 F3 68.3(3) . . . . ?



####################################################################### 
# 
# 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_berma15_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2014592'
loop_
_audit_author_name
_audit_author_address
'Jens Oberkofler'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 N8 Pt, 2(C F3 O3 S)'
# 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            'C34 H24 F6 N8 O6 Pt S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1013.81
_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'
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'
S S 0.1246 0.1234 ' 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                   11.3026(9)
_cell_length_b                   11.4231(8)
_cell_length_c                   16.8559(11)
_cell_angle_alpha                107.288(3)
_cell_angle_beta                 109.258(3)
_cell_angle_gamma                93.842(3)
_cell_volume                     1928.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      2.6246
_cell_measurement_theta_max      29.1125
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.224
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    3.830
_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
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.7458

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             J. Oberkofler
scanspeed                           30 s per frame
dx                                  34 mm
2463 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_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            67689
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6752
# number of observed reflections (> n sig(I))
_reflns_number_gt                6381
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 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)+(0.0130P)²+26.6160P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_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         6752
_refine_ls_number_parameters     588
_refine_ls_number_restraints     228
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.822
_refine_diff_density_min         -3.869
_refine_diff_density_rms         0.167

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

# 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 0.34048(2) 0.58673(2) 0.74985(2) 1.000 0.0104(1) d . . .
S1 S Uani 0.81658(17) 0.50067(17) 0.75359(12) 1.000 0.0199(5) d . . .
S2 S Uani 0.23245(17) 1.06786(16) 0.74752(12) 1.000 0.0193(5) d . . .
N1 N Uani 0.4499(5) 0.3717(5) 0.6724(4) 1.000 0.0119(17) d . . .
N2 N Uani 0.3496(5) 0.4497(5) 0.5720(4) 1.000 0.0134(17) d . . .
N3 N Uani 0.1948(5) 0.5899(5) 0.5672(4) 1.000 0.0140(17) d . . .
N4 N Uani 0.1169(5) 0.6906(5) 0.6643(4) 1.000 0.0130(17) d . . .
N5 N Uani 0.2037(5) 0.7765(5) 0.8271(4) 1.000 0.0135(17) d . . .
N6 N Uani 0.3826(5) 0.7746(5) 0.9275(4) 1.000 0.0133(17) d . . .
N7 N Uani 0.5259(5) 0.6225(5) 0.9324(4) 1.000 0.0138(17) d . . .
F8 F Uani 0.8736(11) 0.6500(12) 0.9208(8) 0.553(18) 0.0317(16) d DUP A 1
N8 N Uani 0.5268(5) 0.4476(5) 0.8353(4) 1.000 0.0121(17) d . . .
F8A F Uani 0.8784(13) 0.6057(15) 0.9249(9) 0.447(18) 0.0315(16) d DUP A 2
F9 F Uani 0.6958(12) 0.6616(14) 0.8227(8) 0.553(18) 0.0304(16) d DUP A 1
F9A F Uani 0.7175(14) 0.6698(18) 0.8475(10) 0.447(18) 0.0304(16) d DUP A 2
F10 F Uani 0.8723(12) 0.7431(10) 0.8246(9) 0.553(18) 0.0303(16) d DUP A 1
F10A F Uani 0.9082(15) 0.7330(12) 0.8558(11) 0.447(18) 0.0309(16) d DUP A 2
O1 O Uani 0.7448(5) 0.4029(5) 0.7663(4) 1.000 0.0319(19) d . . .
C1 C Uani 0.3821(6) 0.4607(6) 0.6586(5) 1.000 0.0152(19) d . . .
O2 O Uani 0.9496(5) 0.4911(5) 0.7725(4) 1.000 0.0275(17) d . . .
C2 C Uani 0.4636(6) 0.3010(7) 0.5932(5) 1.000 0.017(2) d . . .
O3 O Uani 0.7563(6) 0.5270(6) 0.6735(4) 1.000 0.042(2) d . . .
C3 C Uani 0.5227(7) 0.1990(6) 0.5727(5) 1.000 0.0165(19) d . . .
C4 C Uani 0.5146(7) 0.1521(7) 0.4856(5) 1.000 0.020(2) d . . .
C5 C Uani 0.4490(7) 0.2009(7) 0.4200(5) 1.000 0.018(2) d . . .
C6 C Uani 0.3910(7) 0.3033(6) 0.4405(5) 1.000 0.0171(19) d . . .
C7 C Uani 0.3990(6) 0.3516(6) 0.5282(5) 1.000 0.0163(19) d . . .
C8 C Uani 0.2871(7) 0.5357(7) 0.5302(5) 1.000 0.017(2) d . . .
C9 C Uani 0.2095(7) 0.6240(6) 0.6544(5) 1.000 0.0149(19) d . . .
C10 C Uani 0.0935(6) 0.6374(6) 0.5205(5) 1.000 0.0137(19) d . . .
C11 C Uani 0.0465(6) 0.6315(6) 0.4319(5) 1.000 0.017(2) d . . .
C12 C Uani -0.0548(7) 0.6915(6) 0.4081(5) 1.000 0.017(2) d . . .
C13 C Uani -0.1072(7) 0.7559(7) 0.4693(5) 1.000 0.020(2) d . . .
C14 C Uani -0.0590(6) 0.7609(6) 0.5584(5) 1.000 0.0157(19) d . . .
C15 C Uani 0.0424(6) 0.7006(6) 0.5825(5) 1.000 0.0146(19) d . . .
C16 C Uani 0.0870(6) 0.7292(6) 0.7461(5) 1.000 0.0162(19) d . . .
C17 C Uani 0.3064(6) 0.7209(6) 0.8404(5) 1.000 0.0116(19) d . . .
C18 C Uani 0.2134(7) 0.8693(6) 0.9067(5) 1.000 0.0141(19) d . . .
C19 C Uani 0.1325(6) 0.9489(6) 0.9269(5) 1.000 0.0151(19) d . . .
C20 C Uani 0.1708(7) 1.0283(7) 1.0152(5) 1.000 0.022(2) d . . .
C21 C Uani 0.2870(7) 1.0248(7) 1.0800(5) 1.000 0.019(2) d . . .
C22 C Uani 0.3680(7) 0.9457(6) 1.0596(5) 1.000 0.018(2) d . . .
C23 C Uani 0.3277(7) 0.8675(6) 0.9714(5) 1.000 0.016(2) d . . .
C24 C Uani 0.5110(6) 0.7510(6) 0.9699(5) 1.000 0.017(2) d . . .
C25 C Uani 0.4724(6) 0.5494(6) 0.8455(5) 1.000 0.0148(19) d . . .
C26 C Uani 0.6205(6) 0.5682(6) 0.9789(5) 1.000 0.0146(19) d . . .
C27 C Uani 0.7035(7) 0.6086(7) 1.0673(5) 1.000 0.018(2) d . . .
C28 C Uani 0.7885(6) 0.5312(7) 1.0907(5) 1.000 0.019(2) d . . .
C29 C Uani 0.7884(7) 0.4182(7) 1.0279(5) 1.000 0.020(2) d . . .
C30 C Uani 0.7041(6) 0.3769(6) 0.9402(5) 1.000 0.0163(19) d . . .
C31 C Uani 0.6212(6) 0.4546(6) 0.9170(5) 1.000 0.0144(19) d . . .
C32 C Uani 0.4827(7) 0.3396(6) 0.7536(5) 1.000 0.016(2) d . . .
F11 F Uani 0.4018(18) 1.0524(12) 0.6741(13) 0.45(3) 0.0287(15) d DUP B 3
F11A F Uani 0.3717(15) 1.0569(10) 0.6467(11) 0.55(3) 0.0291(15) d DUP B 4
F12 F Uani 0.324(2) 0.8805(14) 0.6793(12) 0.45(3) 0.0285(15) d DUP B 3
F12A F Uani 0.3163(16) 0.8783(12) 0.6565(10) 0.55(3) 0.0286(15) d DUP B 4
F13 F Uani 0.2134(19) 0.9528(13) 0.5780(11) 0.45(3) 0.0293(13) d DUP B 3
F13A F Uani 0.1763(16) 0.9608(11) 0.5778(9) 0.55(3) 0.0289(13) d DUP B 4
O4 O Uani 0.1202(5) 0.9849(5) 0.7351(4) 1.000 0.0254(17) d . . .
O5 O Uani 0.2081(5) 1.1806(5) 0.7294(4) 1.000 0.0254(17) d . . .
O6 O Uani 0.3419(5) 1.0853(5) 0.8273(4) 1.000 0.0333(17) d . . .
C33 C Uani 0.8157(15) 0.6442(16) 0.8357(11) 0.553(18) 0.0307(14) d DUP A 1
C33A C Uani 0.8290(17) 0.635(2) 0.8494(14) 0.447(18) 0.0307(14) d DUP A 2
C34 C Uani 0.293(2) 0.9837(19) 0.6639(14) 0.45(3) 0.0288(13) d DUP B 3
C34A C Uani 0.2794(18) 0.9850(16) 0.6540(12) 0.55(3) 0.0288(13) d DUP B 4
H3 H Uiso 0.56587 0.16391 0.61630 1.000 0.0200 c RU . .
H4 H Uiso 0.55536 0.08373 0.46910 1.000 0.0240 c RU . .
H5 H Uiso 0.44406 0.16309 0.36032 1.000 0.0220 c RU . .
H6 H Uiso 0.34825 0.33834 0.39675 1.000 0.0210 c RU . .
H8A H Uiso 0.24282 0.49066 0.46541 1.000 0.0200 c RU . .
H8B H Uiso 0.35301 0.60393 0.53774 1.000 0.0200 c RU . .
H11 H Uiso 0.08187 0.58868 0.39014 1.000 0.0200 c RU . .
H12 H Uiso -0.09030 0.68916 0.34795 1.000 0.0200 c RU . .
H13 H Uiso -0.17634 0.79658 0.45007 1.000 0.0240 c RU . .
H14 H Uiso -0.09408 0.80377 0.60031 1.000 0.0190 c RU . .
H16A H Uiso 0.03463 0.79504 0.74419 1.000 0.0200 c RU . .
H16B H Uiso 0.03650 0.65701 0.74858 1.000 0.0200 c RU . .
H19 H Uiso 0.05449 0.94947 0.88270 1.000 0.0180 c RU . .
H20 H Uiso 0.11860 1.08516 1.03204 1.000 0.0260 c RU . .
H21 H Uiso 0.31018 1.07896 1.13986 1.000 0.0230 c RU . .
H22 H Uiso 0.44646 0.94492 1.10317 1.000 0.0220 c RU . .
H24A H Uiso 0.57434 0.80773 0.96312 1.000 0.0200 c RU . .
H24B H Uiso 0.52957 0.77093 1.03455 1.000 0.0200 c RU . .
H27 H Uiso 0.70227 0.68481 1.10938 1.000 0.0210 c RU . .
H28 H Uiso 0.84788 0.55518 1.15036 1.000 0.0230 c RU . .
H29 H Uiso 0.84854 0.36827 1.04633 1.000 0.0240 c RU . .
H30 H Uiso 0.70342 0.29950 0.89850 1.000 0.0190 c RU . .
H32A H Uiso 0.40677 0.28811 0.75127 1.000 0.0190 c RU . .
H32B H Uiso 0.55015 0.28839 0.75541 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
Pt1 C1 1.978(7) . . yes
Pt1 C9 1.970(8) . . yes
Pt1 C17 1.976(7) . . yes
Pt1 C25 1.978(7) . . yes
S1 O2 1.449(6) . . yes
S1 O3 1.428(7) . . yes
S1 O1 1.445(6) . . yes
S1 C33A 1.83(2) . . yes
S1 C33 1.807(18) . . yes
S2 C34A 1.843(19) . . yes
S2 O6 1.445(6) . . yes
S2 C34 1.82(2) . . yes
S2 O4 1.448(6) . . yes
S2 O5 1.433(6) . . yes
N1 C2 1.404(10) . . yes
N1 C32 1.458(10) . . yes
N1 C1 1.343(10) . . yes
N2 C7 1.406(10) . . yes
N2 C1 1.346(10) . . yes
N2 C8 1.462(10) . . yes
N3 C9 1.353(10) . . yes
N3 C10 1.403(10) . . yes
N3 C8 1.465(10) . . yes
N4 C16 1.475(10) . . yes
N4 C9 1.360(10) . . yes
N4 C15 1.401(10) . . yes
N5 C17 1.346(10) . . yes
N5 C16 1.474(10) . . yes
N5 C18 1.406(10) . . yes
N6 C24 1.474(10) . . yes
N6 C23 1.408(10) . . yes
N6 C17 1.354(10) . . yes
N7 C26 1.403(10) . . yes
N7 C25 1.353(10) . . yes
N7 C24 1.461(10) . . yes
N8 C32 1.457(10) . . yes
N8 C31 1.413(10) . . yes
F8 C33 1.35(2) . . yes
N8 C25 1.344(10) . . yes
F8A C33A 1.36(3) . . yes
F9 C33 1.34(2) . . yes
F9A C33A 1.34(3) . . yes
F10 C33 1.35(2) . . yes
F10A C33A 1.34(3) . . yes
C2 C7 1.405(11) . . no
C2 C3 1.393(11) . . no
C3 C4 1.374(11) . . no
C4 C5 1.402(11) . . no
C5 C6 1.389(11) . . no
C6 C7 1.385(11) . . no
C10 C11 1.389(11) . . no
C10 C15 1.397(10) . . no
C11 C12 1.381(11) . . no
C12 C13 1.402(11) . . no
C13 C14 1.400(11) . . no
C14 C15 1.385(10) . . no
C18 C19 1.383(11) . . no
C18 C23 1.395(11) . . no
C19 C20 1.395(11) . . no
C20 C21 1.416(11) . . no
C21 C22 1.381(12) . . no
C22 C23 1.388(11) . . no
C26 C27 1.387(11) . . no
C26 C31 1.405(10) . . no
C27 C28 1.390(12) . . no
C28 C29 1.405(11) . . no
C29 C30 1.383(11) . . no
C30 C31 1.377(10) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C11 H11 0.9500 . . no
F11 C34 1.35(3) . . yes
F11A C34A 1.35(3) . . yes
C12 H12 0.9500 . . no
F12 C34 1.33(3) . . yes
F12A C34A 1.32(2) . . yes
F13 C34 1.35(3) . . yes
C13 H13 0.9500 . . no
F13A C34A 1.36(2) . . yes
C14 H14 0.9500 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C32 H32A 0.9900 . . no
C32 H32B 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 Pt1 C9 89.8(3) . . . yes
C1 Pt1 C17 176.3(3) . . . yes
C1 Pt1 C25 90.1(3) . . . yes
C9 Pt1 C17 89.8(3) . . . yes
C9 Pt1 C25 179.8(3) . . . yes
C17 Pt1 C25 90.3(3) . . . yes
O1 S1 C33 105.8(6) . . . yes
O1 S1 C33A 101.5(8) . . . yes
O2 S1 O3 114.4(4) . . . yes
O2 S1 C33 105.8(6) . . . yes
O2 S1 C33A 101.0(7) . . . yes
O1 S1 O2 113.4(4) . . . yes
O1 S1 O3 115.5(4) . . . yes
O3 S1 C33A 109.0(8) . . . yes
O3 S1 C33 100.1(6) . . . yes
O5 S2 C34 105.1(8) . . . yes
O5 S2 C34A 101.3(7) . . . yes
O4 S2 C34 105.4(8) . . . yes
O6 S2 C34A 105.3(7) . . . yes
O6 S2 C34 99.4(8) . . . yes
O4 S2 O6 115.6(4) . . . yes
O5 S2 O6 114.2(4) . . . yes
O4 S2 O5 114.7(4) . . . yes
O4 S2 C34A 103.4(7) . . . yes
C2 N1 C32 125.0(6) . . . yes
C1 N1 C2 110.5(6) . . . yes
C1 N1 C32 123.6(6) . . . yes
C1 N2 C8 126.0(6) . . . yes
C7 N2 C8 123.2(6) . . . yes
C1 N2 C7 110.3(6) . . . yes
C8 N3 C10 123.5(6) . . . yes
C8 N3 C9 124.9(6) . . . yes
C9 N3 C10 110.4(6) . . . yes
C15 N4 C16 124.7(6) . . . yes
C9 N4 C15 110.4(6) . . . yes
C9 N4 C16 124.2(6) . . . yes
C16 N5 C18 124.5(6) . . . yes
C16 N5 C17 124.0(6) . . . yes
C17 N5 C18 110.5(6) . . . yes
C23 N6 C24 123.5(6) . . . yes
C17 N6 C23 110.2(6) . . . yes
C17 N6 C24 125.9(6) . . . yes
C24 N7 C25 125.9(6) . . . yes
C25 N7 C26 109.9(6) . . . yes
C24 N7 C26 122.9(6) . . . yes
C25 N8 C32 123.8(6) . . . yes
C25 N8 C31 110.6(6) . . . yes
C31 N8 C32 125.3(6) . . . yes
Pt1 C1 N2 126.4(5) . . . yes
Pt1 C1 N1 126.0(5) . . . yes
N1 C1 N2 107.6(6) . . . yes
C3 C2 C7 121.7(7) . . . no
N1 C2 C7 105.8(7) . . . yes
N1 C2 C3 132.5(7) . . . yes
C2 C3 C4 115.9(7) . . . no
C3 C4 C5 122.8(8) . . . no
C4 C5 C6 121.3(7) . . . no
C5 C6 C7 116.3(7) . . . no
N2 C7 C2 105.8(6) . . . yes
C2 C7 C6 121.9(7) . . . no
N2 C7 C6 132.3(7) . . . yes
N2 C8 N3 113.5(6) . . . yes
Pt1 C9 N4 126.1(5) . . . yes
Pt1 C9 N3 127.0(6) . . . yes
N3 C9 N4 106.9(6) . . . yes
N3 C10 C11 131.3(7) . . . yes
C11 C10 C15 122.4(7) . . . no
N3 C10 C15 106.4(6) . . . yes
C10 C11 C12 116.1(7) . . . no
C11 C12 C13 122.5(7) . . . no
C12 C13 C14 120.8(7) . . . no
C13 C14 C15 116.8(7) . . . no
N4 C15 C14 132.6(7) . . . yes
N4 C15 C10 106.0(6) . . . yes
C10 C15 C14 121.4(7) . . . no
N4 C16 N5 111.6(6) . . . yes
Pt1 C17 N6 126.3(5) . . . yes
Pt1 C17 N5 126.5(5) . . . yes
N5 C17 N6 107.2(6) . . . yes
C19 C18 C23 121.8(7) . . . no
N5 C18 C23 106.1(7) . . . yes
N5 C18 C19 132.0(7) . . . yes
C18 C19 C20 116.9(7) . . . no
C19 C20 C21 120.5(7) . . . no
C20 C21 C22 122.6(7) . . . no
C21 C22 C23 115.9(7) . . . no
N6 C23 C22 131.6(7) . . . yes
N6 C23 C18 106.0(6) . . . yes
C18 C23 C22 122.4(7) . . . no
N6 C24 N7 113.5(6) . . . yes
N7 C25 N8 107.7(6) . . . yes
Pt1 C25 N7 126.3(5) . . . yes
Pt1 C25 N8 126.0(5) . . . yes
N7 C26 C27 131.5(7) . . . yes
C27 C26 C31 121.8(7) . . . no
N7 C26 C31 106.7(6) . . . yes
C26 C27 C28 116.2(7) . . . no
C27 C28 C29 121.3(7) . . . no
C28 C29 C30 122.5(7) . . . no
C29 C30 C31 116.0(7) . . . no
N8 C31 C30 132.6(7) . . . yes
N8 C31 C26 105.2(6) . . . yes
C26 C31 C30 122.2(7) . . . no
N1 C32 N8 113.7(6) . . . yes
C4 C3 H3 122.00 . . . no
C2 C3 H3 122.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C6 C5 H5 119.00 . . . no
C4 C5 H5 119.00 . . . no
C7 C6 H6 122.00 . . . no
C5 C6 H6 122.00 . . . no
N2 C8 H8B 109.00 . . . no
N2 C8 H8A 109.00 . . . no
H8A C8 H8B 108.00 . . . no
N3 C8 H8A 109.00 . . . no
N3 C8 H8B 109.00 . . . no
C12 C11 H11 122.00 . . . no
C10 C11 H11 122.00 . . . no
C13 C12 H12 119.00 . . . no
C11 C12 H12 119.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C15 C14 H14 122.00 . . . no
C13 C14 H14 122.00 . . . no
N4 C16 H16B 109.00 . . . no
N5 C16 H16B 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N5 C16 H16A 109.00 . . . no
N4 C16 H16A 109.00 . . . no
C18 C19 H19 122.00 . . . no
C20 C19 H19 122.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 119.00 . . . no
C22 C21 H21 119.00 . . . no
C21 C22 H22 122.00 . . . no
C23 C22 H22 122.00 . . . no
N6 C24 H24A 109.00 . . . no
N7 C24 H24A 109.00 . . . no
N6 C24 H24B 109.00 . . . no
N7 C24 H24B 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C28 C27 H27 122.00 . . . no
C26 C27 H27 122.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C28 H28 119.00 . . . no
C30 C29 H29 119.00 . . . no
C28 C29 H29 119.00 . . . no
C31 C30 H30 122.00 . . . no
C29 C30 H30 122.00 . . . no
H32A C32 H32B 108.00 . . . no
N1 C32 H32A 109.00 . . . no
N1 C32 H32B 109.00 . . . no
N8 C32 H32A 109.00 . . . no
N8 C32 H32B 109.00 . . . no
S1 C33 F8 114.2(13) . . . yes
S1 C33 F10 110.4(12) . . . yes
F8 C33 F9 108.9(14) . . . yes
S1 C33 F9 110.0(12) . . . yes
F9 C33 F10 104.7(16) . . . yes
F8 C33 F10 108.2(15) . . . yes
S1 C33A F9A 114.2(15) . . . yes
S1 C33A F10A 110.3(15) . . . yes
F8A C33A F10A 108.1(17) . . . yes
F9A C33A F10A 108(2) . . . yes
F8A C33A F9A 107.2(17) . . . yes
S1 C33A F8A 108.5(16) . . . yes
S2 C34 F12 108.6(16) . . . yes
S2 C34 F13 115.9(17) . . . yes
F11 C34 F12 106(2) . . . yes
F11 C34 F13 108.0(19) . . . yes
F12 C34 F13 108.7(19) . . . yes
S2 C34 F11 109.1(16) . . . yes
F12A C34A F13A 108.2(16) . . . yes
S2 C34A F11A 111.8(13) . . . yes
S2 C34A F12A 115.0(14) . . . yes
S2 C34A F13A 107.0(14) . . . yes
F11A C34A F12A 108.4(18) . . . yes
F11A C34A F13A 106.0(16) . . . yes

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
C9 Pt1 C1 N1 -164.8(7) . . . . no
C9 Pt1 C1 N2 16.4(7) . . . . no
C25 Pt1 C1 N1 15.4(7) . . . . no
C25 Pt1 C1 N2 -163.4(7) . . . . no
C1 Pt1 C9 N3 -14.2(7) . . . . no
C1 Pt1 C9 N4 166.6(7) . . . . no
C17 Pt1 C9 N3 162.1(7) . . . . no
C17 Pt1 C9 N4 -17.1(7) . . . . no
C9 Pt1 C17 N5 16.1(7) . . . . no
C9 Pt1 C17 N6 -163.5(7) . . . . no
C25 Pt1 C17 N5 -164.1(7) . . . . no
C25 Pt1 C17 N6 16.3(7) . . . . no
C1 Pt1 C25 N7 161.9(7) . . . . no
C1 Pt1 C25 N8 -16.8(7) . . . . no
C17 Pt1 C25 N7 -14.5(7) . . . . no
C17 Pt1 C25 N8 166.9(7) . . . . no
O2 S1 C33 F8 -57.9(14) . . . . no
O2 S1 C33 F9 179.4(11) . . . . no
O2 S1 C33 F10 64.2(13) . . . . no
O3 S1 C33 F8 -177.0(12) . . . . no
O3 S1 C33 F9 60.3(13) . . . . no
O3 S1 C33 F10 -54.9(13) . . . . no
O1 S1 C33 F9 -60.1(13) . . . . no
O1 S1 C33 F10 -175.2(11) . . . . no
O1 S1 C33 F8 62.7(14) . . . . no
O4 S2 C34A F11A 170.7(13) . . . . no
O4 S2 C34A F12A -65.1(16) . . . . no
O5 S2 C34A F13A -64.1(13) . . . . no
O6 S2 C34A F11A -67.6(14) . . . . no
O6 S2 C34A F12A 56.6(16) . . . . no
O6 S2 C34A F13A 176.7(11) . . . . no
O4 S2 C34A F13A 55.0(13) . . . . no
O5 S2 C34A F11A 51.6(15) . . . . no
O5 S2 C34A F12A 175.8(14) . . . . no
C2 N1 C1 Pt1 -178.4(5) . . . . no
C2 N1 C1 N2 0.6(8) . . . . no
C32 N1 C1 Pt1 12.2(10) . . . . no
C32 N1 C1 N2 -168.8(6) . . . . no
C1 N1 C2 C3 -178.8(8) . . . . no
C1 N1 C2 C7 -0.2(8) . . . . no
C32 N1 C2 C3 -9.6(13) . . . . no
C32 N1 C2 C7 169.0(7) . . . . no
C1 N1 C32 N8 -44.1(10) . . . . no
C2 N1 C32 N8 148.1(7) . . . . no
C7 N2 C1 Pt1 178.3(5) . . . . no
C7 N2 C1 N1 -0.8(8) . . . . no
C1 N2 C7 C6 179.3(8) . . . . no
C8 N2 C7 C2 173.2(7) . . . . no
C8 N2 C7 C6 -8.2(13) . . . . no
C1 N2 C8 N3 -35.2(10) . . . . no
C7 N2 C8 N3 153.4(6) . . . . no
C8 N2 C1 Pt1 5.9(11) . . . . no
C8 N2 C1 N1 -173.1(7) . . . . no
C1 N2 C7 C2 0.6(8) . . . . no
C9 N3 C8 N2 37.5(10) . . . . no
C10 N3 C8 N2 -156.7(6) . . . . no
C8 N3 C9 Pt1 -10.6(11) . . . . no
C8 N3 C10 C11 9.4(12) . . . . no
C8 N3 C10 C15 -169.3(7) . . . . no
C9 N3 C10 C11 177.0(8) . . . . no
C9 N3 C10 C15 -1.7(8) . . . . no
C8 N3 C9 N4 168.8(7) . . . . no
C10 N3 C9 Pt1 -178.0(5) . . . . no
C10 N3 C9 N4 1.4(8) . . . . no
C16 N4 C9 Pt1 -10.2(10) . . . . no
C16 N4 C9 N3 170.5(6) . . . . no
C9 N4 C15 C10 -0.4(8) . . . . no
C9 N4 C15 C14 -177.8(8) . . . . no
C16 N4 C15 C10 -171.4(6) . . . . no
C16 N4 C15 C14 11.2(12) . . . . no
C9 N4 C16 N5 43.2(9) . . . . no
C15 N4 C16 N5 -147.0(7) . . . . no
C15 N4 C9 N3 -0.6(8) . . . . no
C15 N4 C9 Pt1 178.8(5) . . . . no
C18 N5 C16 N4 148.7(7) . . . . no
C17 N5 C16 N4 -44.5(9) . . . . no
C18 N5 C17 Pt1 -179.0(5) . . . . no
C16 N5 C17 Pt1 12.6(10) . . . . no
C16 N5 C17 N6 -167.8(6) . . . . no
C17 N5 C18 C19 -178.7(8) . . . . no
C17 N5 C18 C23 -0.9(8) . . . . no
C16 N5 C18 C23 167.5(7) . . . . no
C18 N5 C17 N6 0.7(8) . . . . no
C16 N5 C18 C19 -10.4(13) . . . . no
C23 N6 C17 Pt1 179.5(5) . . . . no
C23 N6 C17 N5 -0.2(8) . . . . no
C24 N6 C17 Pt1 5.7(10) . . . . no
C24 N6 C17 N5 -174.0(6) . . . . no
C24 N6 C23 C22 -7.1(13) . . . . no
C17 N6 C24 N7 -34.2(10) . . . . no
C23 N6 C24 N7 152.8(6) . . . . no
C24 N6 C23 C18 173.6(6) . . . . no
C17 N6 C23 C18 -0.4(8) . . . . no
C17 N6 C23 C22 178.9(8) . . . . no
C25 N7 C24 N6 36.4(10) . . . . no
C24 N7 C25 Pt1 -9.9(10) . . . . no
C24 N7 C25 N8 169.0(6) . . . . no
C26 N7 C25 Pt1 -176.8(5) . . . . no
C26 N7 C25 N8 2.0(8) . . . . no
C24 N7 C26 C27 10.4(12) . . . . no
C24 N7 C26 C31 -169.2(6) . . . . no
C25 N7 C26 C27 177.8(8) . . . . no
C25 N7 C26 C31 -1.7(8) . . . . no
C26 N7 C24 N6 -158.2(6) . . . . no
C31 N8 C25 N7 -1.5(8) . . . . no
C32 N8 C25 Pt1 -9.5(10) . . . . no
C31 N8 C25 Pt1 177.3(5) . . . . no
C25 N8 C31 C26 0.5(8) . . . . no
C25 N8 C31 C30 -178.1(8) . . . . no
C32 N8 C25 N7 171.7(6) . . . . no
C31 N8 C32 N1 -145.2(7) . . . . no
C25 N8 C32 N1 42.6(10) . . . . no
C32 N8 C31 C30 8.8(13) . . . . no
C32 N8 C31 C26 -172.7(7) . . . . no
N1 C2 C7 N2 -0.2(8) . . . . no
C7 C2 C3 C4 0.5(12) . . . . no
C3 C2 C7 C6 -0.3(12) . . . . no
N1 C2 C7 C6 -179.1(7) . . . . no
C3 C2 C7 N2 178.6(7) . . . . no
N1 C2 C3 C4 178.9(8) . . . . no
C2 C3 C4 C5 -1.3(12) . . . . no
C3 C4 C5 C6 2.0(13) . . . . no
C4 C5 C6 C7 -1.6(12) . . . . no
C5 C6 C7 N2 -177.7(8) . . . . no
C5 C6 C7 C2 0.8(11) . . . . no
N3 C10 C11 C12 -178.8(7) . . . . no
C15 C10 C11 C12 -0.3(11) . . . . no
C11 C10 C15 N4 -177.6(7) . . . . no
C11 C10 C15 C14 0.2(12) . . . . no
N3 C10 C15 N4 1.2(8) . . . . no
N3 C10 C15 C14 179.0(7) . . . . no
C10 C11 C12 C13 0.6(11) . . . . no
C11 C12 C13 C14 -0.7(12) . . . . no
C12 C13 C14 C15 0.5(11) . . . . no
C13 C14 C15 N4 176.8(8) . . . . no
C13 C14 C15 C10 -0.3(11) . . . . no
C23 C18 C19 C20 0.4(11) . . . . no
N5 C18 C23 N6 0.7(8) . . . . no
C19 C18 C23 N6 178.9(7) . . . . no
C19 C18 C23 C22 -0.5(12) . . . . no
N5 C18 C23 C22 -178.7(7) . . . . no
N5 C18 C19 C20 178.0(8) . . . . no
C18 C19 C20 C21 -0.6(11) . . . . no
C19 C20 C21 C22 1.0(13) . . . . no
C20 C21 C22 C23 -1.1(12) . . . . no
C21 C22 C23 N6 -178.4(8) . . . . no
C21 C22 C23 C18 0.8(11) . . . . no
N7 C26 C27 C28 -178.5(8) . . . . no
C31 C26 C27 C28 0.9(11) . . . . no
N7 C26 C31 N8 0.8(8) . . . . no
N7 C26 C31 C30 179.5(7) . . . . no
C27 C26 C31 N8 -178.8(7) . . . . no
C27 C26 C31 C30 -0.1(12) . . . . no
C26 C27 C28 C29 -0.6(12) . . . . no
C27 C28 C29 C30 -0.6(13) . . . . no
C28 C29 C30 C31 1.4(12) . . . . no
C29 C30 C31 N8 177.3(8) . . . . no
C29 C30 C31 C26 -1.0(11) . . . . 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 H4 F11A 0.9500 2.5400 3.386(18) 148.00 2_666 yes
C6 H6 O3 0.9500 2.3600 3.280(10) 163.00 2_666 yes
C8 H8A O3 0.9900 2.2900 3.150(10) 144.00 2_666 yes
C11 H11 O2 0.9500 2.5100 3.328(10) 144.00 2_666 yes
C12 H12 O5 0.9500 2.4400 3.196(10) 136.00 2_576 yes
C16 H16A O4 0.9900 2.3800 2.988(10) 119.00 . yes
C16 H16B O2 0.9900 2.2800 3.258(10) 171.00 1_455 yes
C20 H20 F10A 0.9500 2.4700 3.323(18) 149.00 2_677 yes
C22 H22 O6 0.9500 2.3900 3.308(10) 162.00 2_677 yes
C24 H24B O6 0.9900 2.3300 3.159(10) 141.00 2_677 yes
C27 H27 O5 0.9500 2.5000 3.325(10) 145.00 2_677 yes
C28 H28 O2 0.9500 2.4100 3.177(10) 137.00 2_767 yes
C32 H32A O5 0.9900 2.3500 3.327(10) 171.00 1_545 yes
C32 H32B O1 0.9900 2.4100 2.924(10) 112.00 . 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
#;
# ?
#;


# start Validation Reply Form
_vrf_PLAT112_berma15_0m_sq       
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem n 100 %Fit 
RESPONSE: The structure was checked for a new symmetry 
element, but did not lead to a coherent result.
;
_vrf_PLAT113_berma15_0m_sq       
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space GroupC2/c Check 
RESPONSE: The structure was checked for a 
new space group, but did not lead to a coherent result.
;
# end Validation Reply Form

#===END
