# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_GDS102
_database_code_depnum_ccdc_archive 'CCDC 2087747'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 02 decembre 2019                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H29 Cl F2 N2 Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H33 Cl5 F2 N2 Pt'
_chemical_formula_weight         903.98
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   32.569(3)
_cell_length_b                   6.6720(6)
_cell_length_c                   33.849(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7355.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.4868
_cell_measurement_theta_max      27.4847
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0253101
_diffrn_orient_matrix_UB_21      -0.0710125
_diffrn_orient_matrix_UB_31      0.1295404
_diffrn_orient_matrix_UB_12      -0.0297476
_diffrn_orient_matrix_UB_22      -0.0025000
_diffrn_orient_matrix_UB_32      -0.0071827
_diffrn_orient_matrix_UB_13      0.0053534
_diffrn_orient_matrix_UB_23      -0.0259054
_diffrn_orient_matrix_UB_33      -0.0131551


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3552
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_T_max  0.531

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      512                                        #
# Total length of scans  [*] :   256.00 (deg.)                                 #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :      1 h  25.3 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#..............................................................................#
#                                                                              #
#  1 Omega    10.0   0.50     45.0     226   8.96 265.48 139.08  29.44 150.00  #
#  2 Phi      10.0   0.50     45.0     286   7.86 267.09 272.52  23.00 150.00  #
#  3 Fast      2.0   1.00     45.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0290
_diffrn_reflns_av_r_equivalents  0.0394
_diffrn_reflns_number            55959
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             8430
_reflns_number_gt                7254
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0195P)²+30.3395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8430
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.126

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.40291(2) 0.44147(2) 0.67968(2) 0.01290(5) Uani 1 1 d . . . . .
Cl1 Cl 0.34447(3) 0.42034(16) 0.63715(3) 0.0246(2) Uani 1 1 d . . . . .
C1 C 0.44993(11) 0.4603(5) 0.71361(10) 0.0131(7) Uani 1 1 d . . . . .
C2 C 0.48832(11) 0.4650(5) 0.69606(11) 0.0145(7) Uani 1 1 d . . . . .
C3 C 0.52171(10) 0.4743(5) 0.72199(11) 0.0159(7) Uani 1 1 d . . . . .
C4 C 0.51705(11) 0.4771(6) 0.76238(11) 0.0171(7) Uani 1 1 d . . . . .
H4 H 0.540309 0.481132 0.779299 0.020 Uiso 1 1 calc R U . . .
C5 C 0.47767(11) 0.4740(5) 0.77783(11) 0.0169(7) Uani 1 1 d . . . . .
C6 C 0.44298(11) 0.4655(5) 0.75433(10) 0.0140(7) Uani 1 1 d . . . . .
F7 F 0.56041(6) 0.4778(4) 0.70723(6) 0.0252(5) Uani 1 1 d . . . . .
F8 F 0.47377(7) 0.4785(4) 0.81778(6) 0.0255(5) Uani 1 1 d . . . . .
N11 N 0.44769(9) 0.4448(4) 0.63825(9) 0.0140(6) Uani 1 1 d . . . . .
C12 C 0.44251(11) 0.4366(5) 0.59889(11) 0.0172(7) Uani 1 1 d . . . . .
H12 H 0.415435 0.426235 0.588636 0.021 Uiso 1 1 calc R U . . .
C13 C 0.47510(11) 0.4429(6) 0.57277(11) 0.0201(8) Uani 1 1 d . . . . .
H13 H 0.470108 0.436912 0.545148 0.024 Uiso 1 1 calc R U . . .
C14 C 0.51501(11) 0.4577(6) 0.58662(11) 0.0180(7) Uani 1 1 d . . . . .
C15 C 0.52032(11) 0.4637(5) 0.62773(11) 0.0173(7) Uani 1 1 d . . . . .
H15 H 0.547227 0.471775 0.638449 0.021 Uiso 1 1 calc R U . . .
C16 C 0.48694(11) 0.4579(5) 0.65277(11) 0.0148(7) Uani 1 1 d . . . . .
C17 C 0.55098(11) 0.4709(6) 0.55963(11) 0.0188(8) Uani 1 1 d . . . . .
C18 C 0.58173(12) 0.3223(6) 0.56095(11) 0.0227(8) Uani 1 1 d . . . . .
C19 C 0.61523(12) 0.3386(7) 0.53561(12) 0.0277(9) Uani 1 1 d . . . . .
H19 H 0.635479 0.236099 0.535860 0.033 Uiso 1 1 calc R U . . .
C20 C 0.62011(12) 0.4997(7) 0.50994(12) 0.0283(10) Uani 1 1 d . . . . .
C21 C 0.58950(12) 0.6446(7) 0.51005(12) 0.0276(9) Uani 1 1 d . . . . .
H21 H 0.592561 0.757813 0.493273 0.033 Uiso 1 1 calc R U . . .
C22 C 0.55469(12) 0.6319(6) 0.53351(11) 0.0233(8) Uani 1 1 d . . . . .
C23 C 0.58008(14) 0.1467(7) 0.58917(14) 0.0329(10) Uani 1 1 d . . . . .
H23A H 0.595018 0.033034 0.577778 0.049 Uiso 1 1 calc R U . . .
H23B H 0.551403 0.108540 0.593673 0.049 Uiso 1 1 calc R U . . .
H23C H 0.592751 0.184720 0.614337 0.049 Uiso 1 1 calc R U . . .
C24 C 0.65691(14) 0.5161(9) 0.48286(14) 0.0391(12) Uani 1 1 d . . . . .
H24A H 0.653939 0.421224 0.460952 0.059 Uiso 1 1 calc R U . . .
H24B H 0.681945 0.485054 0.497707 0.059 Uiso 1 1 calc R U . . .
H24C H 0.658677 0.652802 0.472393 0.059 Uiso 1 1 calc R U . . .
C25 C 0.52270(14) 0.7943(7) 0.53082(13) 0.0311(10) Uani 1 1 d . . . . .
H25A H 0.534902 0.914654 0.519080 0.047 Uiso 1 1 calc R U . . .
H25B H 0.512498 0.825824 0.557343 0.047 Uiso 1 1 calc R U . . .
H25C H 0.499870 0.748223 0.514288 0.047 Uiso 1 1 calc R U . . .
N31 N 0.37363(9) 0.4437(4) 0.73252(9) 0.0140(6) Uani 1 1 d . . . . .
C32 C 0.33316(11) 0.4358(5) 0.73867(11) 0.0171(7) Uani 1 1 d . . . . .
H32 H 0.315502 0.426849 0.716399 0.021 Uiso 1 1 calc R U . . .
C33 C 0.31572(11) 0.4400(6) 0.77599(12) 0.0207(8) Uani 1 1 d . . . . .
H33 H 0.286765 0.432288 0.779007 0.025 Uiso 1 1 calc R U . . .
C34 C 0.34087(11) 0.4555(6) 0.80893(11) 0.0180(7) Uani 1 1 d . . . . .
C35 C 0.38312(11) 0.4636(5) 0.80258(11) 0.0172(7) Uani 1 1 d . . . . .
H35 H 0.401117 0.473668 0.824573 0.021 Uiso 1 1 calc R U . . .
C36 C 0.39933(11) 0.4572(5) 0.76477(11) 0.0155(7) Uani 1 1 d . . . . .
C37 C 0.32477(11) 0.4649(6) 0.85015(11) 0.0194(8) Uani 1 1 d . . . . .
C38 C 0.33560(11) 0.3177(6) 0.87783(11) 0.0218(8) Uani 1 1 d . . . . .
C39 C 0.32149(12) 0.3360(7) 0.91657(12) 0.0262(9) Uani 1 1 d . . . . .
H39 H 0.328693 0.235873 0.935275 0.031 Uiso 1 1 calc R U . . .
C40 C 0.29741(13) 0.4948(7) 0.92859(13) 0.0302(10) Uani 1 1 d . . . . .
C41 C 0.28716(12) 0.6391(7) 0.90092(13) 0.0285(9) Uani 1 1 d . . . . .
H41 H 0.271024 0.750475 0.908962 0.034 Uiso 1 1 calc R U . . .
C42 C 0.29975(11) 0.6263(6) 0.86153(12) 0.0229(8) Uani 1 1 d . . . . .
C43 C 0.36271(14) 0.1418(7) 0.86747(14) 0.0330(10) Uani 1 1 d . . . . .
H43A H 0.391571 0.179695 0.870821 0.050 Uiso 1 1 calc R U . . .
H43B H 0.357856 0.102703 0.839956 0.050 Uiso 1 1 calc R U . . .
H43C H 0.356290 0.028828 0.884912 0.050 Uiso 1 1 calc R U . . .
C44 C 0.28329(16) 0.5131(8) 0.97110(14) 0.0424(12) Uani 1 1 d . . . . .
H44A H 0.298313 0.416833 0.987497 0.064 Uiso 1 1 calc R U . . .
H44B H 0.253797 0.484992 0.972661 0.064 Uiso 1 1 calc R U . . .
H44C H 0.288612 0.649368 0.980622 0.064 Uiso 1 1 calc R U . . .
C45 C 0.28643(15) 0.7860(7) 0.83299(14) 0.0379(11) Uani 1 1 d . . . . .
H45A H 0.263142 0.737072 0.817395 0.057 Uiso 1 1 calc R U . . .
H45B H 0.309265 0.819109 0.815299 0.057 Uiso 1 1 calc R U . . .
H45C H 0.278182 0.906133 0.847651 0.057 Uiso 1 1 calc R U . . .
C101 C 0.40005(15) -0.0726(7) 0.60968(14) 0.0358(11) Uani 1 1 d . . . . .
H10A H 0.384290 0.050493 0.615715 0.043 Uiso 1 1 calc R U . . .
H10B H 0.385018 -0.188122 0.620994 0.043 Uiso 1 1 calc R U . . .
Cl11 Cl 0.44920(5) -0.05660(17) 0.63156(4) 0.0449(3) Uani 1 1 d . . . . .
Cl12 Cl 0.40388(4) -0.1018(2) 0.55788(4) 0.0456(3) Uani 1 1 d . . . . .
C111 C 0.33169(14) -0.0658(7) 0.69692(16) 0.0374(11) Uani 1 1 d . . . . .
H11A H 0.336650 0.051608 0.679676 0.045 Uiso 1 1 calc R U . . .
H11B H 0.336904 -0.188403 0.681234 0.045 Uiso 1 1 calc R U . . .
Cl21 Cl 0.28037(4) -0.0644(3) 0.71291(5) 0.0664(5) Uani 1 1 d . . . . .
Cl22 Cl 0.36578(4) -0.05813(17) 0.73751(4) 0.0446(3) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.918(3) . ?
Pt1 N11 2.024(3) . ?
Pt1 N31 2.027(3) . ?
Pt1 Cl1 2.3906(9) . ?
C1 C2 1.384(5) . ?
C1 C6 1.397(5) . ?
C2 C3 1.399(5) . ?
C2 C16 1.467(5) . ?
C3 F7 1.356(4) . ?
C3 C4 1.376(5) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 F8 1.359(4) . ?
C5 C6 1.383(5) . ?
C6 C36 1.466(5) . ?
N11 C12 1.344(5) . ?
N11 C16 1.372(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(5) . ?
C14 C17 1.488(5) . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C17 C22 1.397(6) . ?
C17 C18 1.410(5) . ?
C18 C19 1.392(6) . ?
C18 C23 1.513(6) . ?
C19 C20 1.391(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(6) . ?
C20 C24 1.513(6) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 C25 1.506(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N31 C32 1.335(5) . ?
N31 C36 1.379(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(5) . ?
C34 C37 1.492(5) . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C37 C38 1.402(6) . ?
C37 C42 1.405(5) . ?
C38 C39 1.395(5) . ?
C38 C43 1.510(6) . ?
C39 C40 1.380(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(7) . ?
C40 C44 1.515(6) . ?
C41 C42 1.397(6) . ?
C41 H41 0.9500 . ?
C42 C45 1.503(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C101 Cl11 1.767(5) . ?
C101 Cl12 1.768(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 Cl21 1.757(5) . ?
C111 Cl22 1.768(5) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N11 80.72(13) . . ?
C1 Pt1 N31 81.19(13) . . ?
N11 Pt1 N31 161.92(12) . . ?
C1 Pt1 Cl1 179.55(11) . . ?
N11 Pt1 Cl1 99.03(8) . . ?
N31 Pt1 Cl1 99.05(8) . . ?
C2 C1 C6 124.7(3) . . ?
C2 C1 Pt1 117.7(3) . . ?
C6 C1 Pt1 117.6(3) . . ?
C1 C2 C3 115.7(3) . . ?
C1 C2 C16 113.6(3) . . ?
C3 C2 C16 130.7(3) . . ?
F7 C3 C4 117.9(3) . . ?
F7 C3 C2 119.5(3) . . ?
C4 C3 C2 122.6(3) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
F8 C5 C6 119.8(3) . . ?
F8 C5 C4 117.5(3) . . ?
C6 C5 C4 122.7(3) . . ?
C5 C6 C1 115.9(3) . . ?
C5 C6 C36 130.9(3) . . ?
C1 C6 C36 113.2(3) . . ?
C12 N11 C16 118.3(3) . . ?
C12 N11 Pt1 126.6(2) . . ?
C16 N11 Pt1 115.1(2) . . ?
N11 C12 C13 122.4(3) . . ?
N11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C17 122.4(3) . . ?
C15 C14 C17 120.7(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N11 C16 C15 121.1(3) . . ?
N11 C16 C2 112.9(3) . . ?
C15 C16 C2 126.1(3) . . ?
C22 C17 C18 120.0(4) . . ?
C22 C17 C14 120.1(3) . . ?
C18 C17 C14 119.9(3) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C23 118.5(4) . . ?
C17 C18 C23 122.6(4) . . ?
C20 C19 C18 122.3(4) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C19 117.0(4) . . ?
C21 C20 C24 121.3(4) . . ?
C19 C20 C24 121.7(4) . . ?
C22 C21 C20 123.1(4) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 C22 C17 118.7(4) . . ?
C21 C22 C25 119.1(4) . . ?
C17 C22 C25 122.1(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 N31 C36 118.6(3) . . ?
C32 N31 Pt1 127.0(2) . . ?
C36 N31 Pt1 114.4(2) . . ?
N31 C32 C33 123.1(3) . . ?
N31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 117.5(4) . . ?
C33 C34 C37 123.2(3) . . ?
C35 C34 C37 119.3(3) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
N31 C36 C35 120.1(3) . . ?
N31 C36 C6 113.6(3) . . ?
C35 C36 C6 126.3(3) . . ?
C38 C37 C42 120.0(4) . . ?
C38 C37 C34 120.5(3) . . ?
C42 C37 C34 119.5(3) . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 C43 118.6(4) . . ?
C37 C38 C43 122.4(4) . . ?
C40 C39 C38 122.1(4) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 118.1(4) . . ?
C39 C40 C44 121.0(4) . . ?
C41 C40 C44 120.9(4) . . ?
C40 C41 C42 122.2(4) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C37 118.6(4) . . ?
C41 C42 C45 119.0(4) . . ?
C37 C42 C45 122.3(4) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl11 C101 Cl12 111.0(3) . . ?
Cl11 C101 H10A 109.4 . . ?
Cl12 C101 H10A 109.4 . . ?
Cl11 C101 H10B 109.4 . . ?
Cl12 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
Cl21 C111 Cl22 111.0(3) . . ?
Cl21 C111 H11A 109.4 . . ?
Cl22 C111 H11A 109.4 . . ?
Cl21 C111 H11B 109.4 . . ?
Cl22 C111 H11B 109.4 . . ?
H11A C111 H11B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(5) . . . . ?
Pt1 C1 C2 C3 -178.6(3) . . . . ?
C6 C1 C2 C16 -180.0(3) . . . . ?
Pt1 C1 C2 C16 1.0(4) . . . . ?
C1 C2 C3 F7 179.5(3) . . . . ?
C16 C2 C3 F7 0.0(6) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C16 C2 C3 C4 -179.1(4) . . . . ?
F7 C3 C4 C5 179.8(3) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 F8 -179.5(3) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
F8 C5 C6 C1 -179.7(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
F8 C5 C6 C36 -0.9(6) . . . . ?
C4 C5 C6 C36 178.7(4) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
Pt1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C36 -179.6(3) . . . . ?
Pt1 C1 C6 C36 -0.5(4) . . . . ?
C16 N11 C12 C13 -0.6(5) . . . . ?
Pt1 N11 C12 C13 179.0(3) . . . . ?
N11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C12 C13 C14 C17 -178.2(4) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C17 C14 C15 C16 177.9(3) . . . . ?
C12 N11 C16 C15 0.3(5) . . . . ?
Pt1 N11 C16 C15 -179.3(3) . . . . ?
C12 N11 C16 C2 -179.8(3) . . . . ?
Pt1 N11 C16 C2 0.6(4) . . . . ?
C14 C15 C16 N11 0.5(5) . . . . ?
C14 C15 C16 C2 -179.4(3) . . . . ?
C1 C2 C16 N11 -1.0(4) . . . . ?
C3 C2 C16 N11 178.6(3) . . . . ?
C1 C2 C16 C15 178.9(3) . . . . ?
C3 C2 C16 C15 -1.6(6) . . . . ?
C13 C14 C17 C22 61.7(5) . . . . ?
C15 C14 C17 C22 -117.1(4) . . . . ?
C13 C14 C17 C18 -119.5(4) . . . . ?
C15 C14 C17 C18 61.7(5) . . . . ?
C22 C17 C18 C19 -0.7(6) . . . . ?
C14 C17 C18 C19 -179.6(4) . . . . ?
C22 C17 C18 C23 178.6(4) . . . . ?
C14 C17 C18 C23 -0.3(6) . . . . ?
C17 C18 C19 C20 2.1(6) . . . . ?
C23 C18 C19 C20 -177.2(4) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C18 C19 C20 C24 179.4(4) . . . . ?
C19 C20 C21 C22 -1.7(6) . . . . ?
C24 C20 C21 C22 177.9(4) . . . . ?
C20 C21 C22 C17 3.1(6) . . . . ?
C20 C21 C22 C25 -178.5(4) . . . . ?
C18 C17 C22 C21 -1.8(6) . . . . ?
C14 C17 C22 C21 177.0(4) . . . . ?
C18 C17 C22 C25 179.8(4) . . . . ?
C14 C17 C22 C25 -1.3(6) . . . . ?
C36 N31 C32 C33 -0.2(5) . . . . ?
Pt1 N31 C32 C33 -179.4(3) . . . . ?
N31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C32 C33 C34 C37 178.9(4) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C37 C34 C35 C36 -179.4(3) . . . . ?
C32 N31 C36 C35 -0.4(5) . . . . ?
Pt1 N31 C36 C35 178.9(3) . . . . ?
C32 N31 C36 C6 -179.8(3) . . . . ?
Pt1 N31 C36 C6 -0.5(4) . . . . ?
C34 C35 C36 N31 0.4(5) . . . . ?
C34 C35 C36 C6 179.7(3) . . . . ?
C5 C6 C36 N31 -178.1(4) . . . . ?
C1 C6 C36 N31 0.7(4) . . . . ?
C5 C6 C36 C35 2.6(6) . . . . ?
C1 C6 C36 C35 -178.7(3) . . . . ?
C33 C34 C37 C38 119.5(4) . . . . ?
C35 C34 C37 C38 -60.8(5) . . . . ?
C33 C34 C37 C42 -62.7(5) . . . . ?
C35 C34 C37 C42 117.0(4) . . . . ?
C42 C37 C38 C39 -0.6(6) . . . . ?
C34 C37 C38 C39 177.1(4) . . . . ?
C42 C37 C38 C43 -179.4(4) . . . . ?
C34 C37 C38 C43 -1.7(6) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C43 C38 C39 C40 178.5(4) . . . . ?
C38 C39 C40 C41 0.1(6) . . . . ?
C38 C39 C40 C44 -178.7(4) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C44 C40 C41 C42 180.0(4) . . . . ?
C40 C41 C42 C37 -2.2(6) . . . . ?
C40 C41 C42 C45 178.4(4) . . . . ?
C38 C37 C42 C41 1.8(6) . . . . ?
C34 C37 C42 C41 -175.9(4) . . . . ?
C38 C37 C42 C45 -178.7(4) . . . . ?
C34 C37 C42 C45 3.5(6) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


####################################################################### 
# 
# 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_GDS825
_database_code_depnum_ccdc_archive 'CCDC 2087751'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 13 novembre 2019                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H30 F2 N2'
_chemical_formula_sum            'C34 H30 F2 N2'
_chemical_formula_weight         504.60
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3192(8)
_cell_length_b                   11.4478(9)
_cell_length_c                   11.6150(10)
_cell_angle_alpha                101.018(3)
_cell_angle_beta                 108.967(3)
_cell_angle_gamma                100.767(3)
_cell_volume                     1345.94(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      2.8775
_cell_measurement_theta_max      27.4784
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0024554
_diffrn_orient_matrix_UB_21      0.0365519
_diffrn_orient_matrix_UB_31      0.0897691
_diffrn_orient_matrix_UB_12      -0.0343245
_diffrn_orient_matrix_UB_22      0.0853163
_diffrn_orient_matrix_UB_32      -0.0088938
_diffrn_orient_matrix_UB_13      -0.0869105
_diffrn_orient_matrix_UB_23      -0.0032775
_diffrn_orient_matrix_UB_33      0.0371998


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             532
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.990

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0834
_diffrn_reflns_av_uneti/neti     0.0697
_diffrn_reflns_number            6088
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             6088
_reflns_number_gt                4920
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.1228P)²+0.6896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6088
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.2065
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.081

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5241(2) 0.3452(2) 0.0633(2) 0.0228(5) Uani 1 1 d . . . . .
H1 H 0.451449 0.287019 -0.003203 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5110(2) 0.4510(2) 0.1316(2) 0.0209(4) Uani 1 1 d . . . . .
C3 C 0.6153(2) 0.53919(18) 0.2292(2) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.73605(19) 0.51536(18) 0.2550(2) 0.0170(4) Uani 1 1 d . . . . .
H4 H 0.808966 0.574369 0.320345 0.020 Uiso 1 1 calc R U . . .
C5 C 0.75611(19) 0.40911(18) 0.18981(19) 0.0162(4) Uani 1 1 d . . . . .
C6 C 0.6462(2) 0.32638(18) 0.0945(2) 0.0184(4) Uani 1 1 d . . . . .
F7 F 0.39188(12) 0.47027(13) 0.09940(14) 0.0320(4) Uani 1 1 d . . . . .
F8 F 0.65466(12) 0.21917(12) 0.02765(13) 0.0268(3) Uani 1 1 d . . . . .
C11 C 0.6043(2) 0.65480(18) 0.3035(2) 0.0176(4) Uani 1 1 d . . . . .
N12 N 0.70779(17) 0.75312(17) 0.34095(18) 0.0210(4) Uani 1 1 d . . . . .
C13 C 0.7036(2) 0.8584(2) 0.4104(2) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.776709 0.927777 0.438375 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5997(2) 0.8732(2) 0.4446(2) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.601560 0.950817 0.493121 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4927(2) 0.77195(19) 0.40628(19) 0.0171(4) Uani 1 1 d . . . . .
C16 C 0.4966(2) 0.66122(19) 0.3352(2) 0.0193(4) Uani 1 1 d . . . . .
H16 H 0.425738 0.589886 0.308160 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3770(2) 0.78130(18) 0.4393(2) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.2653(2) 0.78975(18) 0.3467(2) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.1587(2) 0.80034(19) 0.3785(2) 0.0210(5) Uani 1 1 d . . . . .
H19 H 0.083380 0.807348 0.316340 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1589(2) 0.80101(19) 0.4980(2) 0.0213(5) Uani 1 1 d . . . . .
C21 C 0.2707(2) 0.7925(2) 0.5882(2) 0.0237(5) Uani 1 1 d . . . . .
H21 H 0.272632 0.793428 0.670716 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3801(2) 0.7828(2) 0.5608(2) 0.0230(5) Uani 1 1 d . . . . .
C23 C 0.2613(2) 0.7893(2) 0.2157(2) 0.0296(5) Uani 1 1 d . . . . .
H23A H 0.332815 0.856111 0.221210 0.044 Uiso 1 1 calc R U . . .
H23B H 0.178545 0.801771 0.165871 0.044 Uiso 1 1 calc R U . . .
H23C H 0.269745 0.709876 0.174657 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0420(2) 0.8118(2) 0.5299(3) 0.0313(6) Uani 1 1 d . . . . .
H24A H 0.033931 0.762333 0.588465 0.047 Uiso 1 1 calc R U . . .
H24B H -0.036071 0.781679 0.452363 0.047 Uiso 1 1 calc R U . . .
H24C H 0.051895 0.898541 0.569656 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4992(3) 0.7732(4) 0.6623(3) 0.0455(8) Uani 1 1 d . . . . .
H25A H 0.477920 0.760196 0.735029 0.068 Uiso 1 1 calc R U . . .
H25B H 0.568469 0.849765 0.688988 0.068 Uiso 1 1 calc R U . . .
H25C H 0.528256 0.703504 0.628674 0.068 Uiso 1 1 calc R U . . .
C31 C 0.8911(2) 0.39562(18) 0.2253(2) 0.0171(4) Uani 1 1 d . . . . .
N32 N 0.97328(18) 0.46923(17) 0.33908(18) 0.0233(4) Uani 1 1 d . . . . .
C33 C 1.0972(2) 0.4674(2) 0.3752(2) 0.0279(5) Uani 1 1 d . . . . .
H33 H 1.155733 0.518637 0.455903 0.033 Uiso 1 1 calc R U . . .
C34 C 1.1457(2) 0.3948(2) 0.3014(2) 0.0252(5) Uani 1 1 d . . . . .
H34 H 1.235154 0.397567 0.330927 0.030 Uiso 1 1 calc R U . . .
C35 C 1.0610(2) 0.31797(19) 0.1834(2) 0.0181(4) Uani 1 1 d . . . . .
C36 C 0.9312(2) 0.31823(19) 0.1460(2) 0.0179(4) Uani 1 1 d . . . . .
H36 H 0.870095 0.266015 0.066868 0.021 Uiso 1 1 calc R U . . .
C37 C 1.10945(19) 0.23981(18) 0.0996(2) 0.0170(4) Uani 1 1 d . . . . .
C38 C 1.1438(2) 0.13373(19) 0.1282(2) 0.0184(4) Uani 1 1 d . . . . .
C39 C 1.1931(2) 0.06587(19) 0.0518(2) 0.0202(4) Uani 1 1 d . . . . .
H39 H 1.216589 -0.005515 0.071274 0.024 Uiso 1 1 calc R U . . .
C40 C 1.2093(2) 0.09876(19) -0.0522(2) 0.0203(4) Uani 1 1 d . . . . .
C41 C 1.1729(2) 0.20300(19) -0.0805(2) 0.0201(4) Uani 1 1 d . . . . .
H41 H 1.181828 0.225962 -0.152237 0.024 Uiso 1 1 calc R U . . .
C42 C 1.1237(2) 0.27406(19) -0.0058(2) 0.0197(4) Uani 1 1 d . . . . .
C43 C 1.1259(2) 0.0920(2) 0.2385(2) 0.0273(5) Uani 1 1 d . . . . .
H43A H 1.157492 0.018566 0.244901 0.041 Uiso 1 1 calc R U . . .
H43B H 1.033634 0.072127 0.225557 0.041 Uiso 1 1 calc R U . . .
H43C H 1.174845 0.158363 0.316691 0.041 Uiso 1 1 calc R U . . .
C44 C 1.2667(3) 0.0250(2) -0.1313(3) 0.0309(5) Uani 1 1 d . . . . .
H44A H 1.260621 0.054952 -0.206015 0.046 Uiso 1 1 calc R U . . .
H44B H 1.218839 -0.062444 -0.158010 0.046 Uiso 1 1 calc R U . . .
H44C H 1.357929 0.034422 -0.081126 0.046 Uiso 1 1 calc R U . . .
C45 C 1.0911(2) 0.3890(2) -0.0375(2) 0.0268(5) Uani 1 1 d . . . . .
H45A H 1.106255 0.396956 -0.114370 0.040 Uiso 1 1 calc R U . . .
H45B H 1.146126 0.461613 0.032723 0.040 Uiso 1 1 calc R U . . .
H45C H 0.999800 0.383115 -0.051282 0.040 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.377(3) . ?
C1 C6 1.380(3) . ?
C1 H1 0.9500 . ?
C2 F7 1.349(2) . ?
C2 C3 1.394(3) . ?
C3 C4 1.392(3) . ?
C3 C11 1.485(3) . ?
C4 C5 1.402(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C31 1.494(3) . ?
C6 F8 1.359(2) . ?
C11 N12 1.348(3) . ?
C11 C16 1.394(3) . ?
N12 C13 1.334(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 C17 1.496(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.396(3) . ?
C17 C18 1.402(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.506(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 C24 1.506(3) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.514(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 N32 1.343(3) . ?
C31 C36 1.397(3) . ?
N32 C33 1.333(3) . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 C37 1.498(3) . ?
C36 H36 0.9500 . ?
C37 C42 1.402(3) . ?
C37 C38 1.408(3) . ?
C38 C39 1.387(3) . ?
C38 C43 1.508(3) . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(3) . ?
C40 C44 1.508(3) . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 C45 1.511(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C2 C1 C6 117.86(19) . . ?
C2 C1 H1 121.1 . . ?
C6 C1 H1 121.1 . . ?
F7 C2 C1 117.72(19) . . ?
F7 C2 C3 119.40(18) . . ?
C1 C2 C3 122.85(19) . . ?
C4 C3 C2 116.42(18) . . ?
C4 C3 C11 119.53(18) . . ?
C2 C3 C11 124.04(18) . . ?
C3 C4 C5 123.67(19) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 115.72(18) . . ?
C6 C5 C31 125.90(18) . . ?
C4 C5 C31 118.36(18) . . ?
F8 C6 C1 116.14(18) . . ?
F8 C6 C5 120.38(18) . . ?
C1 C6 C5 123.47(19) . . ?
N12 C11 C16 122.08(18) . . ?
N12 C11 C3 115.10(17) . . ?
C16 C11 C3 122.80(18) . . ?
C13 N12 C11 117.27(18) . . ?
N12 C13 C14 124.3(2) . . ?
N12 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C15 118.62(19) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 117.58(19) . . ?
C16 C15 C17 120.89(18) . . ?
C14 C15 C17 121.53(18) . . ?
C15 C16 C11 120.08(19) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C17 C18 120.34(19) . . ?
C22 C17 C15 120.66(18) . . ?
C18 C17 C15 118.99(19) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 C23 120.5(2) . . ?
C17 C18 C23 120.79(19) . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.08(19) . . ?
C19 C20 C24 121.1(2) . . ?
C21 C20 C24 120.8(2) . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.0(2) . . ?
C21 C22 C25 119.6(2) . . ?
C17 C22 C25 121.4(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N32 C31 C36 122.34(19) . . ?
N32 C31 C5 113.96(18) . . ?
C36 C31 C5 123.63(18) . . ?
C33 N32 C31 117.73(18) . . ?
N32 C33 C34 123.7(2) . . ?
N32 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C33 C34 C35 119.0(2) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 117.58(19) . . ?
C36 C35 C37 121.62(19) . . ?
C34 C35 C37 120.79(19) . . ?
C35 C36 C31 119.68(19) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C42 C37 C38 119.89(19) . . ?
C42 C37 C35 119.93(18) . . ?
C38 C37 C35 120.16(19) . . ?
C39 C38 C37 118.9(2) . . ?
C39 C38 C43 119.83(19) . . ?
C37 C38 C43 121.29(19) . . ?
C38 C39 C40 122.22(19) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 118.20(19) . . ?
C39 C40 C44 120.9(2) . . ?
C41 C40 C44 120.9(2) . . ?
C42 C41 C40 121.4(2) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C37 119.42(19) . . ?
C41 C42 C45 119.2(2) . . ?
C37 C42 C45 121.36(19) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C6 C1 C2 F7 178.8(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
F7 C2 C3 C4 -178.11(19) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
F7 C2 C3 C11 1.0(3) . . . . ?
C1 C2 C3 C11 179.3(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C11 C3 C4 C5 -179.85(19) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C31 179.01(19) . . . . ?
C2 C1 C6 F8 178.03(19) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C4 C5 C6 F8 -178.46(18) . . . . ?
C31 C5 C6 F8 3.1(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C31 C5 C6 C1 -178.1(2) . . . . ?
C4 C3 C11 N12 33.0(3) . . . . ?
C2 C3 C11 N12 -146.1(2) . . . . ?
C4 C3 C11 C16 -145.5(2) . . . . ?
C2 C3 C11 C16 35.4(3) . . . . ?
C16 C11 N12 C13 0.0(3) . . . . ?
C3 C11 N12 C13 -178.52(19) . . . . ?
C11 N12 C13 C14 -1.0(3) . . . . ?
N12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C17 -179.8(2) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C17 C15 C16 C11 178.90(19) . . . . ?
N12 C11 C16 C15 0.8(3) . . . . ?
C3 C11 C16 C15 179.25(19) . . . . ?
C16 C15 C17 C22 103.5(2) . . . . ?
C14 C15 C17 C22 -76.9(3) . . . . ?
C16 C15 C17 C18 -77.1(3) . . . . ?
C14 C15 C17 C18 102.5(2) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?
C15 C17 C18 C19 -179.02(18) . . . . ?
C22 C17 C18 C23 179.5(2) . . . . ?
C15 C17 C18 C23 0.1(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C23 C18 C19 C20 180.0(2) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C18 C19 C20 C24 -179.6(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C24 C20 C21 C22 -179.8(2) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C20 C21 C22 C25 -179.7(2) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
C15 C17 C22 C21 179.51(19) . . . . ?
C18 C17 C22 C25 179.7(2) . . . . ?
C15 C17 C22 C25 -0.9(3) . . . . ?
C6 C5 C31 N32 -163.7(2) . . . . ?
C4 C5 C31 N32 18.0(3) . . . . ?
C6 C5 C31 C36 19.3(3) . . . . ?
C4 C5 C31 C36 -159.1(2) . . . . ?
C36 C31 N32 C33 0.4(3) . . . . ?
C5 C31 N32 C33 -176.7(2) . . . . ?
C31 N32 C33 C34 0.6(4) . . . . ?
N32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C33 C34 C35 C37 178.9(2) . . . . ?
C34 C35 C36 C31 1.1(3) . . . . ?
C37 C35 C36 C31 -177.87(19) . . . . ?
N32 C31 C36 C35 -1.3(3) . . . . ?
C5 C31 C36 C35 175.49(19) . . . . ?
C36 C35 C37 C42 74.5(3) . . . . ?
C34 C35 C37 C42 -104.5(2) . . . . ?
C36 C35 C37 C38 -107.1(2) . . . . ?
C34 C35 C37 C38 73.9(3) . . . . ?
C42 C37 C38 C39 0.9(3) . . . . ?
C35 C37 C38 C39 -177.49(19) . . . . ?
C42 C37 C38 C43 -178.1(2) . . . . ?
C35 C37 C38 C43 3.5(3) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C43 C38 C39 C40 178.8(2) . . . . ?
C38 C39 C40 C41 -0.8(3) . . . . ?
C38 C39 C40 C44 178.3(2) . . . . ?
C39 C40 C41 C42 1.1(3) . . . . ?
C44 C40 C41 C42 -177.9(2) . . . . ?
C40 C41 C42 C37 -0.5(3) . . . . ?
C40 C41 C42 C45 177.4(2) . . . . ?
C38 C37 C42 C41 -0.5(3) . . . . ?
C35 C37 C42 C41 177.87(19) . . . . ?
C38 C37 C42 C45 -178.4(2) . . . . ?
C35 C37 C42 C45 0.0(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: twin4.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: twin4.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 5 (GDS825)                                    #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

