# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PS04
_database_code_depnum_ccdc_archive 'CCDC 2086207'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_PS04                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The crystals were thin needles with low diffraction quality
;
_vrf_PLAT097_PS04                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.87 eA-3
RESPONSE: The crystals were thin needles with low diffraction quality
;
_vrf_PLAT220_PS04                
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: The crystals were thin needles with low diffraction quality
;
_vrf_PLAT340_PS04                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01002 Ang.
RESPONSE: The crystals were thin needles with low diffraction quality
;
# Added during the CSD deposition process: Thursday 27 May 2021 11:03 AM
# end Validation Reply Form


#------------------------------------------------------------------------------#
# Date of experiment: 01 mars 2021                                             #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H36 Cl6 N4 O2'
_chemical_formula_sum            'C45 H36 Cl6 N4 O2'
_chemical_formula_weight         877.48
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   10.7256(12)
_cell_length_b                   13.2488(14)
_cell_length_c                   16.0772(19)
_cell_angle_alpha                96.607(4)
_cell_angle_beta                 100.851(4)
_cell_angle_gamma                104.884(4)
_cell_volume                     2136.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.4620
_cell_measurement_theta_max      27.5054
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      0.0214110
_diffrn_orient_matrix_UB_21      -0.0542948
_diffrn_orient_matrix_UB_31      0.0800344
_diffrn_orient_matrix_UB_12      -0.0447487
_diffrn_orient_matrix_UB_22      0.0281516
_diffrn_orient_matrix_UB_32      0.0590830
_diffrn_orient_matrix_UB_13      -0.0466841
_diffrn_orient_matrix_UB_23      -0.0442018
_diffrn_orient_matrix_UB_33      0.0005562


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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             904
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.445
_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  0.774
_exptl_absorpt_correction_T_max  0.923

#------------------------------------------------------------------------------#
#                               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(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           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0621
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_number            8041
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             8041
_reflns_number_gt                6368
_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 (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 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)+(0.1623P)²+12.4107P] 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         8041
_refine_ls_number_parameters     584
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.1426
_refine_ls_wR_factor_ref         0.3837
_refine_ls_wR_factor_gt          0.3665
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.132

#------------------------------------------------------------------------------#
#               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'
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'
O O 0.0106 0.0060 '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
O1A O 0.2423(9) 0.7408(6) 0.0655(6) 0.046(2) Uani 0.79(2) 1 d D U P A 1
C21A C 0.3662(14) 0.7901(13) 0.0414(13) 0.089(5) Uani 0.79(2) 1 d D U P A 1
H21A H 0.361831 0.856777 0.022007 0.134 Uiso 0.79(2) 1 calc R U P A 1
H21B H 0.379163 0.741994 -0.005178 0.134 Uiso 0.79(2) 1 calc R U P A 1
H21C H 0.440507 0.804305 0.091270 0.134 Uiso 0.79(2) 1 calc R U P A 1
O1B O 0.280(3) 0.7401(15) 0.0846(13) 0.017(5) Uani 0.21(2) 1 d D U P A 2
C21B C 0.311(3) 0.7923(17) 0.0127(13) 0.014(7) Uani 0.21(2) 1 d D U P A 2
H21D H 0.229208 0.795229 -0.024747 0.022 Uiso 0.21(2) 1 calc R U P A 2
H21E H 0.356276 0.752117 -0.020206 0.022 Uiso 0.21(2) 1 calc R U P A 2
H21F H 0.369179 0.864424 0.034825 0.022 Uiso 0.21(2) 1 calc R U P A 2
O2A O -0.077(2) 0.6083(16) 0.0618(15) 0.026(4) Uani 0.46(7) 1 d D U P B 1
C28A C -0.205(2) 0.539(2) 0.0102(16) 0.036(6) Uani 0.46(7) 1 d D U P B 1
H28A H -0.189182 0.483684 -0.029004 0.054 Uiso 0.46(7) 1 calc R U P B 1
H28B H -0.251397 0.581185 -0.023246 0.054 Uiso 0.46(7) 1 calc R U P B 1
H28C H -0.258389 0.506526 0.048246 0.054 Uiso 0.46(7) 1 calc R U P B 1
O2B O -0.0992(19) 0.5934(14) 0.0794(14) 0.032(4) Uani 0.54(7) 1 d D U P B 2
C28B C -0.2189(19) 0.518(2) 0.0238(16) 0.037(5) Uani 0.54(7) 1 d D U P B 2
H28D H -0.197457 0.488320 -0.028471 0.055 Uiso 0.54(7) 1 calc R U P B 2
H28E H -0.285923 0.555324 0.008303 0.055 Uiso 0.54(7) 1 calc R U P B 2
H28F H -0.253320 0.461306 0.054373 0.055 Uiso 0.54(7) 1 calc R U P B 2
N1 N 0.0562(8) 0.7381(5) 0.6394(5) 0.0574(19) Uani 1 1 d . . . . .
N2 N 0.0461(5) 0.9538(4) 0.2997(3) 0.0325(12) Uani 1 1 d . . . . .
N3 N 0.2801(6) 0.4613(4) 0.2791(4) 0.0342(12) Uani 1 1 d . . . . .
N4 N 0.5556(7) 0.8096(5) 0.6301(4) 0.0480(15) Uani 1 1 d . . . . .
C1 C -0.0141(8) 0.6704(5) 0.5878(6) 0.0454(19) Uani 1 1 d . . . . .
C2 C -0.1041(7) 0.5817(5) 0.5256(6) 0.045(2) Uani 1 1 d . . . . .
C3 C -0.1531(8) 0.4874(6) 0.5560(7) 0.059(3) Uani 1 1 d . . . . .
H3 H -0.128169 0.483233 0.615096 0.071 Uiso 1 1 calc R U . . .
C4 C -0.2389(9) 0.4002(6) 0.4977(9) 0.072(3) Uani 1 1 d . . . . .
H4 H -0.275361 0.336758 0.517725 0.086 Uiso 1 1 calc R U . . .
C5 C -0.2709(9) 0.4048(6) 0.4134(10) 0.075(4) Uani 1 1 d . . . . .
H5 H -0.328654 0.343903 0.374785 0.090 Uiso 1 1 calc R U . . .
C6 C -0.2217(7) 0.4958(5) 0.3816(7) 0.058(2) Uani 1 1 d . . . . .
H6 H -0.244141 0.496863 0.321746 0.070 Uiso 1 1 calc R U . . .
C7 C -0.1377(7) 0.5874(5) 0.4390(6) 0.0431(19) Uani 1 1 d . . . . .
C8 C -0.0903(6) 0.6865(5) 0.4046(5) 0.0350(15) Uani 1 1 d . . . . .
C9 C -0.1086(6) 0.7832(5) 0.4404(5) 0.0350(15) Uani 1 1 d . . . . .
H9 H -0.148923 0.784340 0.488100 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0701(6) 0.8746(5) 0.4086(4) 0.0327(14) Uani 1 1 d . . . . .
H10 H -0.084943 0.938224 0.432694 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0082(6) 0.8720(5) 0.3393(4) 0.0318(14) Uani 1 1 d . . . . .
C12 C 0.0124(5) 0.7774(4) 0.3023(4) 0.0275(13) Uani 1 1 d . . . . .
C13 C -0.0326(6) 0.6838(5) 0.3347(5) 0.0334(14) Uani 1 1 d . . . . .
H13 H -0.023467 0.618824 0.308509 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0421(8) 1.0624(5) 0.3185(5) 0.0448(18) Uani 1 1 d . . . . .
H14A H -0.015030 1.067325 0.358767 0.067 Uiso 1 1 calc R U . . .
H14B H 0.006879 1.084819 0.265123 0.067 Uiso 1 1 calc R U . . .
H14C H 0.131836 1.108555 0.344191 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0815(6) 0.8039(4) 0.2356(4) 0.0299(13) Uani 1 1 d . . . . .
C16 C 0.1040(7) 0.9156(5) 0.2385(4) 0.0344(15) Uani 1 1 d . . . . .
C17 C 0.1785(8) 0.9681(5) 0.1864(4) 0.0437(18) Uani 1 1 d . . . . .
H17 H 0.194769 1.042474 0.188921 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2284(10) 0.9106(6) 0.1310(5) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.280762 0.945999 0.095690 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2031(8) 0.8003(5) 0.1259(4) 0.0426(17) Uani 1 1 d . . . . .
C20 C 0.1299(6) 0.7458(5) 0.1778(4) 0.0294(13) Uani 1 1 d . . . . .
C22 C 0.1086(6) 0.6292(5) 0.1736(4) 0.0300(13) Uani 1 1 d . . . . .
C23 C 0.1997(6) 0.5903(4) 0.2254(4) 0.0293(13) Uani 1 1 d . . . . .
C24 C 0.1768(7) 0.4797(4) 0.2218(4) 0.0326(14) Uani 1 1 d . . . . .
C25 C 0.0642(7) 0.4077(5) 0.1670(5) 0.0420(17) Uani 1 1 d . . . . .
H25 H 0.049461 0.333517 0.164672 0.050 Uiso 1 1 calc R U . . .
C26 C -0.0250(7) 0.4471(5) 0.1163(5) 0.0422(17) Uani 1 1 d . . . . .
H26 H -0.101927 0.399384 0.078628 0.051 Uiso 1 1 calc R U . . .
C27 C -0.0034(7) 0.5566(5) 0.1197(5) 0.0386(16) Uani 1 1 d . . . . .
C29 C 0.3206(6) 0.6400(4) 0.2896(4) 0.0266(12) Uani 1 1 d . . . . .
C30 C 0.3912(6) 0.7457(4) 0.3246(4) 0.0242(12) Uani 1 1 d . . . . .
H30 H 0.362521 0.801970 0.303527 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5039(5) 0.7671(4) 0.3906(4) 0.0274(12) Uani 1 1 d . . . . .
C32 C 0.5446(6) 0.6836(5) 0.4222(5) 0.0311(13) Uani 1 1 d . . . . .
H32 H 0.619586 0.698999 0.468708 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4766(6) 0.5781(5) 0.3864(4) 0.0308(14) Uani 1 1 d . . . . .
H33 H 0.506683 0.521857 0.406432 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3655(6) 0.5575(4) 0.3216(4) 0.0290(13) Uani 1 1 d . . . . .
C35 C 0.2935(7) 0.3584(5) 0.2955(5) 0.0402(16) Uani 1 1 d . . . . .
H35A H 0.222319 0.302223 0.255721 0.060 Uiso 1 1 calc R U . . .
H35B H 0.287773 0.351689 0.354777 0.060 Uiso 1 1 calc R U . . .
H35C H 0.379430 0.352086 0.286873 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5811(5) 0.8796(4) 0.4261(4) 0.0269(12) Uani 1 1 d . . . . .
C37 C 0.6179(6) 0.9487(5) 0.3700(5) 0.0322(14) Uani 1 1 d . . . . .
H37 H 0.591532 0.923840 0.309786 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6928(7) 1.0539(5) 0.4011(5) 0.0423(17) Uani 1 1 d . . . . .
H38 H 0.716148 1.099707 0.361688 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7327(6) 1.0916(5) 0.4871(5) 0.0398(16) Uani 1 1 d . . . . .
H39 H 0.785596 1.162805 0.507357 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6962(6) 1.0261(5) 0.5453(5) 0.0365(15) Uani 1 1 d . . . . .
H40 H 0.722357 1.052561 0.605298 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6202(6) 0.9203(5) 0.5145(4) 0.0321(14) Uani 1 1 d . . . . .
C42 C 0.5828(6) 0.8563(5) 0.5773(5) 0.0356(15) Uani 1 1 d . . . . .
Cl1 Cl 0.9664(4) 0.1168(2) 0.07414(17) 0.1105(15) Uani 1 1 d D . . . .
Cl2 Cl 1.2401(5) 0.2038(3) 0.0615(2) 0.1238(16) Uani 1 1 d D . . . .
C43 C 1.0743(6) 0.1713(10) 0.0145(6) 0.095(4) Uani 1 1 d D U . . .
H43A H 1.053779 0.236245 -0.001271 0.114 Uiso 1 1 calc R U . . .
H43B H 1.057236 0.120760 -0.039595 0.114 Uiso 1 1 calc R U . . .
Cl3 Cl -0.4698(5) 0.5792(6) 0.1383(4) 0.197(3) Uani 1 1 d D . . . .
Cl4 Cl -0.2940(5) 0.7993(6) 0.1679(4) 0.197(3) Uani 1 1 d D . . . .
C44 C -0.3409(13) 0.6794(7) 0.2014(7) 0.116(5) Uani 1 1 d D U . . .
H44A H -0.262405 0.652378 0.211194 0.140 Uiso 1 1 calc R U . . .
H44B H -0.362807 0.693327 0.257966 0.140 Uiso 1 1 calc R U . . .
Cl5 Cl -0.4109(7) 1.3079(6) 0.1731(3) 0.147(3) Uani 0.766(8) 1 d D . P C 1
Cl6 Cl -0.3947(10) 1.0855(5) 0.1582(5) 0.234(7) Uani 0.766(8) 1 d D . P C 1
C45 C -0.361(4) 1.2094(11) 0.2166(10) 0.203(15) Uani 0.766(8) 1 d D U P C 1
H45A H -0.398186 1.200835 0.267949 0.243 Uiso 0.766(8) 1 calc R U P C 1
H45B H -0.263235 1.235969 0.237531 0.243 Uiso 0.766(8) 1 calc R U P C 1
Cl5B Cl -0.2704(10) 1.2440(11) 0.2184(8) 0.086(4) Uani 0.234(8) 1 d D . P C 2
Cl6B Cl -0.5247(13) 1.1214(15) 0.1020(9) 0.131(8) Uani 0.234(8) 1 d D . P C 2
C45B C -0.4367(15) 1.225(3) 0.183(2) 0.071(11) Uani 0.234(8) 1 d D U P C 2
H45C H -0.448792 1.291042 0.163774 0.085 Uiso 0.234(8) 1 calc R U P C 2
H45D H -0.477614 1.216520 0.233001 0.085 Uiso 0.234(8) 1 calc R U P C 2



#------------------------------------------------------------------------------#
#                              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
O1A C19 1.373(10) . ?
O1A C21A 1.466(8) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
O1B C21B 1.464(8) . ?
O1B C19 1.47(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
O2A C27 1.45(2) . ?
O2A C28A 1.464(8) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
O2B C27 1.339(16) . ?
O2B C28B 1.464(8) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
N1 C1 1.143(11) . ?
N2 C16 1.373(9) . ?
N2 C11 1.377(9) . ?
N2 C14 1.449(7) . ?
N3 C34 1.376(8) . ?
N3 C24 1.393(9) . ?
N3 C35 1.455(8) . ?
N4 C42 1.145(9) . ?
C1 C2 1.448(12) . ?
C2 C7 1.388(12) . ?
C2 C3 1.406(10) . ?
C3 C4 1.392(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.489(10) . ?
C8 C13 1.382(10) . ?
C8 C9 1.419(8) . ?
C9 C10 1.366(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(8) . ?
C12 C13 1.406(9) . ?
C12 C15 1.441(9) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.395(9) . ?
C15 C16 1.432(8) . ?
C16 C17 1.387(11) . ?
C17 C18 1.376(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(10) . ?
C20 C22 1.493(8) . ?
C22 C27 1.393(9) . ?
C22 C23 1.402(9) . ?
C23 C24 1.415(8) . ?
C23 C29 1.442(9) . ?
C24 C25 1.400(9) . ?
C25 C26 1.384(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(9) . ?
C26 H26 0.9500 . ?
C29 C30 1.401(8) . ?
C29 C34 1.413(8) . ?
C30 C31 1.393(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(8) . ?
C31 C36 1.492(8) . ?
C32 C33 1.396(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(9) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.394(8) . ?
C36 C41 1.403(9) . ?
C37 C38 1.397(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.361(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.406(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.440(9) . ?
Cl1 C43 1.711(5) . ?
Cl2 C43 1.716(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cl3 C44 1.709(5) . ?
Cl4 C44 1.719(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Cl5 C45 1.706(4) . ?
Cl6 C45 1.709(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Cl5B C45B 1.710(5) . ?
Cl6B C45B 1.714(5) . ?
C45B H45C 0.9900 . ?
C45B H45D 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
C19 O1A C21A 117.5(9) . . ?
O1A C21A H21A 109.5 . . ?
O1A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O1A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C21B O1B C19 105.7(17) . . ?
O1B C21B H21D 109.5 . . ?
O1B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O1B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C27 O2A C28A 114.6(16) . . ?
O2A C28A H28A 109.5 . . ?
O2A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O2A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 O2B C28B 119.3(14) . . ?
O2B C28B H28D 109.5 . . ?
O2B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
O2B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C16 N2 C11 108.8(5) . . ?
C16 N2 C14 125.3(6) . . ?
C11 N2 C14 125.9(6) . . ?
C34 N3 C24 108.5(5) . . ?
C34 N3 C35 125.0(6) . . ?
C24 N3 C35 126.4(5) . . ?
N1 C1 C2 177.4(8) . . ?
C7 C2 C3 120.8(8) . . ?
C7 C2 C1 121.9(6) . . ?
C3 C2 C1 117.2(8) . . ?
C4 C3 C2 118.8(10) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.6(9) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.5(11) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 118.5(7) . . ?
C2 C7 C8 122.4(6) . . ?
C6 C7 C8 119.1(8) . . ?
C13 C8 C9 119.3(6) . . ?
C13 C8 C7 119.9(5) . . ?
C9 C8 C7 120.8(6) . . ?
C10 C9 C8 122.3(6) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.1(5) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 129.1(5) . . ?
N2 C11 C12 109.6(6) . . ?
C10 C11 C12 121.2(6) . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 C15 134.3(5) . . ?
C11 C12 C15 106.5(5) . . ?
C8 C13 C12 119.8(5) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.3(6) . . ?
C20 C15 C12 133.7(5) . . ?
C16 C15 C12 105.9(5) . . ?
N2 C16 C17 130.5(6) . . ?
N2 C16 C15 109.0(6) . . ?
C17 C16 C15 120.4(6) . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
O1A C19 C20 117.0(6) . . ?
O1A C19 C18 121.4(7) . . ?
C20 C19 C18 121.5(7) . . ?
C20 C19 O1B 114.1(8) . . ?
C18 C19 O1B 122.4(10) . . ?
C19 C20 C15 117.9(6) . . ?
C19 C20 C22 120.5(6) . . ?
C15 C20 C22 121.5(6) . . ?
C27 C22 C23 118.4(5) . . ?
C27 C22 C20 121.0(6) . . ?
C23 C22 C20 120.6(5) . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 C29 133.8(5) . . ?
C24 C23 C29 106.3(5) . . ?
N3 C24 C25 129.9(6) . . ?
N3 C24 C23 109.0(5) . . ?
C25 C24 C23 121.1(6) . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O2B C27 C22 118.3(8) . . ?
O2B C27 C26 119.7(9) . . ?
C22 C27 C26 121.4(6) . . ?
C22 C27 O2A 111.5(9) . . ?
C26 C27 O2A 126.5(8) . . ?
C30 C29 C34 119.4(6) . . ?
C30 C29 C23 133.7(5) . . ?
C34 C29 C23 106.9(5) . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 C36 119.1(5) . . ?
C32 C31 C36 120.8(5) . . ?
C33 C32 C31 121.1(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.5(5) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 N3 129.0(5) . . ?
C33 C34 C29 121.7(5) . . ?
N3 C34 C29 109.3(5) . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.5(5) . . ?
C37 C36 C31 119.5(6) . . ?
C41 C36 C31 123.0(5) . . ?
C36 C37 C38 121.0(7) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.1(6) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 119.4(7) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 121.1(6) . . ?
C36 C41 C42 121.7(6) . . ?
C40 C41 C42 117.2(6) . . ?
N4 C42 C41 176.7(8) . . ?
Cl1 C43 Cl2 116.8(5) . . ?
Cl1 C43 H43A 108.1 . . ?
Cl2 C43 H43A 108.1 . . ?
Cl1 C43 H43B 108.1 . . ?
Cl2 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
Cl3 C44 Cl4 119.9(6) . . ?
Cl3 C44 H44A 107.4 . . ?
Cl4 C44 H44A 107.4 . . ?
Cl3 C44 H44B 107.4 . . ?
Cl4 C44 H44B 107.4 . . ?
H44A C44 H44B 106.9 . . ?
Cl5 C45 Cl6 121.7(6) . . ?
Cl5 C45 H45A 106.9 . . ?
Cl6 C45 H45A 106.9 . . ?
Cl5 C45 H45B 106.9 . . ?
Cl6 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?
Cl5B C45B Cl6B 118.8(6) . . ?
Cl5B C45B H45C 107.6 . . ?
Cl6B C45B H45C 107.6 . . ?
Cl5B C45B H45D 107.6 . . ?
Cl6B C45B H45D 107.6 . . ?
H45C C45B H45D 107.0 . . ?

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
C7 C2 C3 C4 -1.6(10) . . . . ?
C1 C2 C3 C4 -179.4(6) . . . . ?
C2 C3 C4 C5 2.3(11) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C4 C5 C6 C7 -1.2(12) . . . . ?
C3 C2 C7 C6 -0.5(10) . . . . ?
C1 C2 C7 C6 177.2(6) . . . . ?
C3 C2 C7 C8 178.6(6) . . . . ?
C1 C2 C7 C8 -3.7(10) . . . . ?
C5 C6 C7 C2 1.9(10) . . . . ?
C5 C6 C7 C8 -177.2(6) . . . . ?
C2 C7 C8 C13 130.0(7) . . . . ?
C6 C7 C8 C13 -50.9(9) . . . . ?
C2 C7 C8 C9 -52.7(9) . . . . ?
C6 C7 C8 C9 126.4(7) . . . . ?
C13 C8 C9 C10 -0.5(10) . . . . ?
C7 C8 C9 C10 -177.8(6) . . . . ?
C8 C9 C10 C11 -1.3(9) . . . . ?
C16 N2 C11 C10 175.9(6) . . . . ?
C14 N2 C11 C10 -4.7(10) . . . . ?
C16 N2 C11 C12 -1.1(6) . . . . ?
C14 N2 C11 C12 178.4(6) . . . . ?
C9 C10 C11 N2 -175.7(6) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
N2 C11 C12 C13 178.5(5) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
N2 C11 C12 C15 -0.9(6) . . . . ?
C10 C11 C12 C15 -178.1(5) . . . . ?
C9 C8 C13 C12 2.8(9) . . . . ?
C7 C8 C13 C12 -179.9(6) . . . . ?
C11 C12 C13 C8 -3.2(9) . . . . ?
C15 C12 C13 C8 176.0(6) . . . . ?
C13 C12 C15 C20 0.0(11) . . . . ?
C11 C12 C15 C20 179.3(6) . . . . ?
C13 C12 C15 C16 -176.9(6) . . . . ?
C11 C12 C15 C16 2.4(6) . . . . ?
C11 N2 C16 C17 -175.0(7) . . . . ?
C14 N2 C16 C17 5.5(11) . . . . ?
C11 N2 C16 C15 2.6(6) . . . . ?
C14 N2 C16 C15 -176.8(6) . . . . ?
C20 C15 C16 N2 179.5(5) . . . . ?
C12 C15 C16 N2 -3.1(6) . . . . ?
C20 C15 C16 C17 -2.6(9) . . . . ?
C12 C15 C16 C17 174.8(6) . . . . ?
N2 C16 C17 C18 178.4(7) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C16 C17 C18 C19 1.0(12) . . . . ?
C21A O1A C19 C20 -150.1(13) . . . . ?
C21A O1A C19 C18 34.0(18) . . . . ?
C17 C18 C19 O1A 174.1(9) . . . . ?
C17 C18 C19 C20 -1.6(12) . . . . ?
C17 C18 C19 O1B -164.5(13) . . . . ?
C21B O1B C19 C20 161.1(16) . . . . ?
C21B O1B C19 C18 -35(2) . . . . ?
O1A C19 C20 C15 -175.8(7) . . . . ?
C18 C19 C20 C15 0.0(10) . . . . ?
O1B C19 C20 C15 164.3(12) . . . . ?
O1A C19 C20 C22 6.5(11) . . . . ?
C18 C19 C20 C22 -177.7(7) . . . . ?
O1B C19 C20 C22 -13.4(14) . . . . ?
C16 C15 C20 C19 2.0(9) . . . . ?
C12 C15 C20 C19 -174.6(6) . . . . ?
C16 C15 C20 C22 179.7(5) . . . . ?
C12 C15 C20 C22 3.1(10) . . . . ?
C19 C20 C22 C27 -93.0(8) . . . . ?
C15 C20 C22 C27 89.4(8) . . . . ?
C19 C20 C22 C23 88.5(8) . . . . ?
C15 C20 C22 C23 -89.2(8) . . . . ?
C27 C22 C23 C24 0.3(9) . . . . ?
C20 C22 C23 C24 178.9(6) . . . . ?
C27 C22 C23 C29 -177.3(7) . . . . ?
C20 C22 C23 C29 1.3(11) . . . . ?
C34 N3 C24 C25 -177.4(7) . . . . ?
C35 N3 C24 C25 -0.5(11) . . . . ?
C34 N3 C24 C23 2.4(7) . . . . ?
C35 N3 C24 C23 179.3(6) . . . . ?
C22 C23 C24 N3 -179.7(6) . . . . ?
C29 C23 C24 N3 -1.6(7) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C29 C23 C24 C25 178.3(6) . . . . ?
N3 C24 C25 C26 179.6(7) . . . . ?
C23 C24 C25 C26 -0.2(10) . . . . ?
C24 C25 C26 C27 -0.1(11) . . . . ?
C28B O2B C27 C22 -178.8(13) . . . . ?
C28B O2B C27 C26 -7(2) . . . . ?
C23 C22 C27 O2B 170.8(16) . . . . ?
C20 C22 C27 O2B -7.8(18) . . . . ?
C23 C22 C27 C26 -0.5(10) . . . . ?
C20 C22 C27 C26 -179.2(6) . . . . ?
C23 C22 C27 O2A -171.7(13) . . . . ?
C20 C22 C27 O2A 9.6(15) . . . . ?
C25 C26 C27 O2B -170.8(15) . . . . ?
C25 C26 C27 C22 0.5(11) . . . . ?
C25 C26 C27 O2A 170.3(16) . . . . ?
C28A O2A C27 C22 -173.1(15) . . . . ?
C28A O2A C27 C26 16(3) . . . . ?
C22 C23 C29 C30 0.8(12) . . . . ?
C24 C23 C29 C30 -177.0(6) . . . . ?
C22 C23 C29 C34 177.9(7) . . . . ?
C24 C23 C29 C34 0.1(7) . . . . ?
C34 C29 C30 C31 -0.3(8) . . . . ?
C23 C29 C30 C31 176.5(6) . . . . ?
C29 C30 C31 C32 -1.0(9) . . . . ?
C29 C30 C31 C36 178.3(5) . . . . ?
C30 C31 C32 C33 2.5(9) . . . . ?
C36 C31 C32 C33 -176.8(6) . . . . ?
C31 C32 C33 C34 -2.6(9) . . . . ?
C32 C33 C34 N3 -177.2(6) . . . . ?
C32 C33 C34 C29 1.4(9) . . . . ?
C24 N3 C34 C33 176.4(6) . . . . ?
C35 N3 C34 C33 -0.6(10) . . . . ?
C24 N3 C34 C29 -2.3(7) . . . . ?
C35 N3 C34 C29 -179.3(6) . . . . ?
C30 C29 C34 C33 0.1(9) . . . . ?
C23 C29 C34 C33 -177.5(6) . . . . ?
C30 C29 C34 N3 178.9(5) . . . . ?
C23 C29 C34 N3 1.3(7) . . . . ?
C30 C31 C36 C37 -49.8(8) . . . . ?
C32 C31 C36 C37 129.4(6) . . . . ?
C30 C31 C36 C41 130.6(6) . . . . ?
C32 C31 C36 C41 -50.1(8) . . . . ?
C41 C36 C37 C38 1.1(9) . . . . ?
C31 C36 C37 C38 -178.5(5) . . . . ?
C36 C37 C38 C39 0.4(10) . . . . ?
C37 C38 C39 C40 -1.7(10) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
C37 C36 C41 C40 -1.5(8) . . . . ?
C31 C36 C41 C40 178.1(5) . . . . ?
C37 C36 C41 C42 177.6(5) . . . . ?
C31 C36 C41 C42 -2.8(9) . . . . ?
C39 C40 C41 C36 0.3(9) . . . . ?
C39 C40 C41 C42 -178.8(6) . . . . ?

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

#...............................................................................
# .RES SHELXL file: job_tw.res
#...............................................................................



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (PS04)                                      #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


_chemical_properties_physical    'fast desolvatation'
