# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2061441'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_manchester_internal_coll_name   ldpm9
_manchester_internal_coll_client FO/TC
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 0.5s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   8/7/17
_manchester_internal_process_user FO
_manchester_internal_process_date 8/7/17
_manchester_internal_solution_user FO
_manchester_internal_solution_date 8/7/17
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 18/12/20
_manchester_internal_validation_user FO
_manchester_internal_validation_date 18/12/20
_manchester_internal_archive_date 18/12/20

_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
fabrizio.ortu@leicester.ac.uk
stoccoro@uniss.it
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 Cl2 N3 Pt'
_chemical_formula_sum            'C19 H15 Cl2 N3 Pt'
_chemical_formula_weight         551.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19ClN3Pt
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.24510(10)
_cell_length_b                   11.86360(10)
_cell_length_c                   20.2553(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3310(10)
_cell_angle_gamma                90
_cell_volume                     1717.97(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7157
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.7760
_cell_measurement_theta_min      4.3210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9235
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 118.00   0.50    0.50    --   37.90  39.00 -52.00  324
  2  ω     28.00 190.00   0.50    0.50    --  109.60  39.00 -52.00  324
  3  ω    -45.00 118.00   0.50    0.50    --   37.90  60.00-150.00  326
  4  ω     28.00 191.00   0.50    0.50    --  109.60  60.00-120.00  326
  5  ω     28.00 191.00   0.50    0.50    --  109.60  60.00  30.00  326
  6  ω     27.00 189.00   0.50    0.50    --  109.60  60.00  90.00  324
  7  ω     28.00 190.00   0.50    0.50    --  109.60  60.00-180.00  324
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032575000
_diffrn_orient_matrix_UB_12      -0.1282104000
_diffrn_orient_matrix_UB_13      -0.0115422000
_diffrn_orient_matrix_UB_21      -0.0742087000
_diffrn_orient_matrix_UB_22      -0.0195202000
_diffrn_orient_matrix_UB_23      0.0661314000
_diffrn_orient_matrix_UB_31      -0.2025124000
_diffrn_orient_matrix_UB_32      0.0050909000
_diffrn_orient_matrix_UB_33      -0.0378294000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2916
_reflns_number_total             3102
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+1.2184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.88176(2) 0.25663(2) 0.59060(2) 0.01913(8) Uani 1 1 d . . . . .
Cl1 Cl 0.93838(16) 0.06723(7) 0.58627(4) 0.0348(2) Uani 1 1 d . . . . .
Cl2 Cl 0.93523(15) 0.24014(6) 0.70506(5) 0.0255(2) Uani 1 1 d . . . . .
N1 N 0.8321(4) 0.2756(3) 0.48979(15) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.8231(4) 0.4239(2) 0.58501(12) 0.0207(5) Uani 1 1 d . . . . .
N3 N 0.7521(4) 0.6021(2) 0.58923(13) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.8409(5) 0.1912(3) 0.44502(16) 0.0279(7) Uani 1 1 d . . . . .
H1 H 0.873484 0.117422 0.461051 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8039(5) 0.2098(4) 0.37711(17) 0.0317(8) Uani 1 1 d . . . . .
H2 H 0.810277 0.149574 0.346660 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7570(5) 0.3177(3) 0.35363(17) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.730200 0.332268 0.306933 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7499(5) 0.4034(3) 0.39902(15) 0.0261(7) Uani 1 1 d . . . . .
H4 H 0.719778 0.477856 0.383671 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7865(4) 0.3812(3) 0.46704(15) 0.0219(6) Uani 1 1 d . . . . .
C6 C 0.7787(4) 0.4618(3) 0.51939(14) 0.0207(6) Uani 1 1 d . . . . .
C7 C 0.7341(4) 0.5757(3) 0.52084(15) 0.0212(6) Uani 1 1 d . . . . .
C8 C 0.6826(5) 0.6633(3) 0.47384(17) 0.0278(7) Uani 1 1 d . . . . .
H8 H 0.671248 0.648642 0.427252 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6499(6) 0.7679(3) 0.4958(2) 0.0337(9) Uani 1 1 d . . . . .
H9 H 0.615508 0.826587 0.464265 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6661(5) 0.7913(3) 0.56501(19) 0.0324(8) Uani 1 1 d . . . . .
H10 H 0.641793 0.865315 0.579317 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7160(5) 0.7094(3) 0.61116(18) 0.0280(7) Uani 1 1 d . . . . .
H11 H 0.726112 0.725204 0.657586 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8081(4) 0.5085(3) 0.62688(15) 0.0205(6) Uani 1 1 d . . . . .
C13 C 0.8417(5) 0.5090(3) 0.70087(15) 0.0232(6) Uani 1 1 d . . . . .
H13A H 0.900954 0.581393 0.716704 0.028 Uiso 1 1 calc R U . . .
H13B H 0.930671 0.447840 0.717013 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6645(5) 0.4934(3) 0.73142(15) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.5403(5) 0.4055(3) 0.71001(16) 0.0252(7) Uani 1 1 d . . . . .
H15 H 0.566628 0.354765 0.676442 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3784(5) 0.3924(3) 0.73793(17) 0.0290(7) Uani 1 1 d . . . . .
H16 H 0.293125 0.333527 0.722804 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3412(5) 0.4646(3) 0.78742(18) 0.0324(8) Uani 1 1 d . . . . .
H17 H 0.229127 0.456079 0.805646 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4665(5) 0.5497(3) 0.81083(17) 0.0319(8) Uani 1 1 d . . . . .
H18 H 0.442217 0.597826 0.845917 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6287(5) 0.5642(3) 0.78252(16) 0.0247(7) Uani 1 1 d . . . . .
H19 H 0.714494 0.622599 0.798247 0.030 Uiso 1 1 calc R U . . .


_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 Cl1 2.2883(8) . ?
Pt1 Cl2 2.2960(10) . ?
Pt1 N1 2.028(3) . ?
Pt1 N2 2.028(3) . ?
N1 C1 1.360(4) . ?
N1 C5 1.356(4) . ?
N2 C6 1.391(4) . ?
N2 C12 1.330(4) . ?
N3 C7 1.406(4) . ?
N3 C11 1.387(4) . ?
N3 C12 1.371(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 C6 1.436(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.418(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.356(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.479(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(4) . ?
C14 C15 1.400(5) . ?
C14 C19 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(5) . ?
C19 H19 0.9500 . ?

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
Cl1 Pt1 Cl2 87.31(3) . . ?
N1 Pt1 Cl1 94.26(9) . . ?
N1 Pt1 Cl2 178.41(9) . . ?
N1 Pt1 N2 80.42(11) . . ?
N2 Pt1 Cl1 174.60(8) . . ?
N2 Pt1 Cl2 98.00(7) . . ?
C1 N1 Pt1 124.7(2) . . ?
C5 N1 Pt1 116.0(2) . . ?
C5 N1 C1 119.3(3) . . ?
C6 N2 Pt1 112.6(2) . . ?
C12 N2 Pt1 137.8(2) . . ?
C12 N2 C6 109.6(3) . . ?
C11 N3 C7 121.9(3) . . ?
C12 N3 C7 109.8(3) . . ?
C12 N3 C11 128.3(3) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 C6 113.6(3) . . ?
C4 C5 C6 125.7(3) . . ?
N2 C6 C5 117.3(3) . . ?
C7 C6 N2 108.2(3) . . ?
C7 C6 C5 134.4(3) . . ?
N3 C7 C8 118.0(3) . . ?
C6 C7 N3 104.7(3) . . ?
C6 C7 C8 137.3(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
N3 C11 H11 120.7 . . ?
C10 C11 N3 118.7(3) . . ?
C10 C11 H11 120.7 . . ?
N2 C12 N3 107.7(3) . . ?
N2 C12 C13 129.2(3) . . ?
N3 C12 C13 123.1(3) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.6(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C15 C14 C13 120.4(3) . . ?
C19 C14 C13 120.0(3) . . ?
C19 C14 C15 119.6(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.1(3) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?

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
Pt1 N1 C1 C2 179.4(3) . . . . ?
Pt1 N1 C5 C4 180.0(2) . . . . ?
Pt1 N1 C5 C6 -0.9(4) . . . . ?
Pt1 N2 C6 C5 -1.9(4) . . . . ?
Pt1 N2 C6 C7 177.8(2) . . . . ?
Pt1 N2 C12 N3 -176.3(3) . . . . ?
Pt1 N2 C12 C13 3.3(6) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
N1 C5 C6 N2 1.8(4) . . . . ?
N1 C5 C6 C7 -177.7(3) . . . . ?
N2 C6 C7 N3 -0.6(3) . . . . ?
N2 C6 C7 C8 178.2(4) . . . . ?
N2 C12 C13 C14 -96.1(4) . . . . ?
N3 C7 C8 C9 -1.0(5) . . . . ?
N3 C12 C13 C14 83.5(4) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C4 C5 C6 N2 -179.0(3) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
C5 C6 C7 N3 179.0(3) . . . . ?
C5 C6 C7 C8 -2.3(7) . . . . ?
C6 N2 C12 N3 0.6(4) . . . . ?
C6 N2 C12 C13 -179.7(3) . . . . ?
C6 C7 C8 C9 -179.6(4) . . . . ?
C7 N3 C11 C10 -1.5(5) . . . . ?
C7 N3 C12 N2 -1.0(4) . . . . ?
C7 N3 C12 C13 179.3(3) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 N3 0.4(6) . . . . ?
C11 N3 C7 C6 -179.1(3) . . . . ?
C11 N3 C7 C8 1.8(5) . . . . ?
C11 N3 C12 N2 179.1(3) . . . . ?
C11 N3 C12 C13 -0.6(5) . . . . ?
C12 N2 C6 C5 -179.7(3) . . . . ?
C12 N2 C6 C7 0.0(4) . . . . ?
C12 N3 C7 C6 1.0(3) . . . . ?
C12 N3 C7 C8 -178.1(3) . . . . ?
C12 N3 C11 C10 178.4(3) . . . . ?
C12 C13 C14 C15 49.7(4) . . . . ?
C12 C13 C14 C19 -132.6(3) . . . . ?
C13 C14 C15 C16 -179.6(3) . . . . ?
C13 C14 C19 C18 -179.7(3) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C14 C19 C18 -2.0(5) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C17 C18 C19 C14 -0.3(5) . . . . ?
C19 C14 C15 C16 2.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.043
_oxdiff_exptl_absorpt_empirical_full_min 0.538
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2061443'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 Cl2 N3 Pt'
_chemical_formula_sum            'C18 H13 Cl2 N3 Pt'
_chemical_formula_weight         537.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 Cl2 Pt'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.48068(13)
_cell_length_b                   18.9967(3)
_cell_length_c                   11.6695(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.1359(19)
_cell_angle_gamma                90
_cell_volume                     1614.94(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11511
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4920
_cell_measurement_theta_min      2.7910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.687
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega -19.00 89.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 77.0000 120.0000 108 #__ type_ start__ end____ width___ exp.time_ 2 omega -19.00 89.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 77.0000 -120.0000 108 #__ type_ start__ end____ width___ exp.time_ 3 omega -47.00 62.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - -14.1954 77.0000 -30.0000 109 #__ type_ start__ end____ width___ exp.time_ 4 omega -11.00 47.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 38.0000 30.0000 58 #__ type_ start__ end____ width___ exp.time_ 5 omega 32.00 100.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 -178.0000 -90.0000 68'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0027349000
_diffrn_orient_matrix_UB_12      -0.0276961000
_diffrn_orient_matrix_UB_13      -0.0411246000
_diffrn_orient_matrix_UB_21      -0.0236194000
_diffrn_orient_matrix_UB_22      0.0244689000
_diffrn_orient_matrix_UB_23      -0.0469262000
_diffrn_orient_matrix_UB_31      0.0944140000
_diffrn_orient_matrix_UB_32      0.0053200000
_diffrn_orient_matrix_UB_33      0.0017029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3974
_reflns_number_total             4607
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.3442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
 C17(H17), C16(H16), C15(H15), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.69370(2) 0.58464(2) 0.65525(2) 0.01561(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62672(11) 0.54838(4) 0.82787(7) 0.02895(17) Uani 1 1 d . . . . .
N1 N 0.7262(3) 0.48588(12) 0.5990(2) 0.0179(5) Uani 1 1 d . . . . .
Cl2 Cl 0.64821(10) 0.69760(4) 0.71013(7) 0.02426(16) Uani 1 1 d . . . . .
C1 C 0.7181(4) 0.42657(16) 0.6618(3) 0.0247(7) Uani 1 1 d . . . . .
H1 H 0.700757 0.430540 0.739672 0.030 Uiso 1 1 calc R . . . .
C2 C 0.7343(4) 0.36039(15) 0.6161(3) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.729404 0.319480 0.662088 0.031 Uiso 1 1 calc R . . . .
C3 C 0.7577(4) 0.35472(15) 0.5031(3) 0.0260(7) Uani 1 1 d . . . . .
H3 H 0.766035 0.309556 0.469762 0.031 Uiso 1 1 calc R . . . .
C4 C 0.7691(4) 0.41456(14) 0.4378(3) 0.0221(6) Uani 1 1 d . . . . .
H4 H 0.787169 0.411079 0.359977 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7537(3) 0.48022(14) 0.4884(3) 0.0172(6) Uani 1 1 d . . . . .
C6 C 0.7655(4) 0.54737(14) 0.4325(3) 0.0173(6) Uani 1 1 d . . . . .
N2 N 0.7491(3) 0.60723(12) 0.4975(2) 0.0155(5) Uani 1 1 d . . . . .
C7 C 0.7949(3) 0.56775(15) 0.3246(3) 0.0174(6) Uani 1 1 d . . . . .
C8 C 0.8206(4) 0.53458(15) 0.2205(3) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.812500 0.484818 0.213019 0.027 Uiso 1 1 calc R . . . .
C9 C 0.8566(4) 0.57427(16) 0.1317(3) 0.0248(7) Uani 1 1 d . . . . .
H9 H 0.873366 0.552141 0.061920 0.030 Uiso 1 1 calc R . . . .
C10 C 0.8695(4) 0.64885(16) 0.1425(3) 0.0230(6) Uani 1 1 d . . . . .
H10 H 0.899824 0.675841 0.081016 0.028 Uiso 1 1 calc R . . . .
C11 C 0.8393(4) 0.68167(15) 0.2387(3) 0.0203(6) Uani 1 1 d . . . . .
H11 H 0.846319 0.731503 0.244981 0.024 Uiso 1 1 calc R . . . .
N3 N 0.7981(3) 0.64166(12) 0.3281(2) 0.0161(5) Uani 1 1 d . . . . .
C12 C 0.7679(4) 0.66379(14) 0.4341(2) 0.0163(6) Uani 1 1 d . . . . .
C13 C 0.7578(4) 0.73937(13) 0.4598(2) 0.0162(5) Uani 1 1 d . . . . .
C18 C 0.8897(4) 0.77163(14) 0.5484(3) 0.0205(6) Uani 1 1 d . . . . .
H18 H 0.983744 0.744338 0.596815 0.025 Uiso 1 1 calc R . . . .
C17 C 0.8821(4) 0.84320(15) 0.5650(3) 0.0230(6) Uani 1 1 d . . . . .
H17 H 0.971911 0.865216 0.625063 0.028 Uiso 1 1 calc R . . . .
C16 C 0.7450(4) 0.88359(15) 0.4952(3) 0.0240(7) Uani 1 1 d . . . . .
H16 H 0.741683 0.933026 0.506828 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6130(4) 0.85158(15) 0.4084(3) 0.0238(6) Uani 1 1 d . . . . .
H15 H 0.517467 0.878886 0.361391 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6202(4) 0.78009(14) 0.3903(3) 0.0196(6) Uani 1 1 d . . . . .
H14 H 0.530505 0.758410 0.329807 0.023 Uiso 1 1 calc R . . . .


_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 Cl1 2.2896(8) . ?
Pt1 N1 2.020(2) . ?
Pt1 Cl2 2.2869(7) . ?
Pt1 N2 2.023(2) . ?
N1 C1 1.353(4) . ?
N1 C5 1.357(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C5 C6 1.445(4) . ?
C6 N2 1.388(3) . ?
C6 C7 1.382(4) . ?
N2 C12 1.330(3) . ?
C7 C8 1.419(4) . ?
C7 N3 1.405(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.348(4) . ?
C11 H11 0.9500 . ?
C11 N3 1.381(4) . ?
N3 C12 1.373(3) . ?
C12 C13 1.472(4) . ?
C13 C18 1.398(4) . ?
C13 C14 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(4) . ?
C14 H14 0.9500 . ?

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
N1 Pt1 Cl1 94.19(7) . . ?
N1 Pt1 Cl2 177.23(7) . . ?
N1 Pt1 N2 80.61(9) . . ?
Cl2 Pt1 Cl1 87.69(3) . . ?
N2 Pt1 Cl1 174.63(6) . . ?
N2 Pt1 Cl2 97.47(7) . . ?
C1 N1 Pt1 125.0(2) . . ?
C1 N1 C5 119.0(2) . . ?
C5 N1 Pt1 115.98(18) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 113.5(2) . . ?
C4 C5 C6 125.3(3) . . ?
N2 C6 C5 117.0(3) . . ?
C7 C6 C5 134.3(3) . . ?
C7 C6 N2 108.7(2) . . ?
C6 N2 Pt1 112.68(18) . . ?
C12 N2 Pt1 138.33(19) . . ?
C12 N2 C6 108.9(2) . . ?
C6 C7 C8 137.4(3) . . ?
C6 C7 N3 105.0(2) . . ?
N3 C7 C8 117.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 N3 118.9(3) . . ?
N3 C11 H11 120.5 . . ?
C11 N3 C7 122.2(2) . . ?
C12 N3 C7 109.1(2) . . ?
C12 N3 C11 128.5(2) . . ?
N2 C12 N3 108.3(2) . . ?
N2 C12 C13 131.2(3) . . ?
N3 C12 C13 120.6(2) . . ?
C18 C13 C12 121.2(2) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 C18 119.4(2) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?

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
Pt1 N1 C1 C2 177.4(2) . . . . ?
Pt1 N1 C5 C4 -176.9(2) . . . . ?
Pt1 N1 C5 C6 3.4(3) . . . . ?
Pt1 N2 C12 N3 -177.13(19) . . . . ?
Pt1 N2 C12 C13 1.5(5) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
N1 C5 C6 N2 0.4(3) . . . . ?
N1 C5 C6 C7 178.7(3) . . . . ?
C1 N1 C5 C4 1.6(4) . . . . ?
C1 N1 C5 C6 -178.1(2) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 N1 -0.6(4) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
C4 C5 C6 N2 -179.2(2) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 N1 C1 C2 -1.0(4) . . . . ?
C5 C6 N2 Pt1 -4.0(3) . . . . ?
C5 C6 N2 C12 178.4(2) . . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
C5 C6 C7 N3 -177.5(3) . . . . ?
C6 N2 C12 N3 -0.4(3) . . . . ?
C6 N2 C12 C13 178.2(3) . . . . ?
C6 C7 C8 C9 -176.4(3) . . . . ?
C6 C7 N3 C11 174.7(2) . . . . ?
C6 C7 N3 C12 -1.1(3) . . . . ?
N2 C6 C7 C8 -179.2(3) . . . . ?
N2 C6 C7 N3 0.8(3) . . . . ?
N2 C12 C13 C18 67.0(4) . . . . ?
N2 C12 C13 C14 -116.5(3) . . . . ?
C7 C6 N2 Pt1 177.34(17) . . . . ?
C7 C6 N2 C12 -0.3(3) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 N3 C12 N2 1.0(3) . . . . ?
C7 N3 C12 C13 -177.9(2) . . . . ?
C8 C7 N3 C11 -5.2(4) . . . . ?
C8 C7 N3 C12 179.0(2) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C9 C10 C11 N3 1.0(4) . . . . ?
C10 C11 N3 C7 3.0(4) . . . . ?
C10 C11 N3 C12 178.0(3) . . . . ?
C11 N3 C12 N2 -174.5(2) . . . . ?
C11 N3 C12 C13 6.7(4) . . . . ?
N3 C7 C8 C9 3.5(4) . . . . ?
N3 C12 C13 C18 -114.5(3) . . . . ?
N3 C12 C13 C14 62.0(4) . . . . ?
C12 C13 C18 C17 176.0(3) . . . . ?
C12 C13 C14 C15 -176.7(3) . . . . ?
C13 C18 C17 C16 0.2(5) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C18 C17 C16 C15 0.6(5) . . . . ?
C17 C16 C15 C14 -1.2(5) . . . . ?
C16 C15 C14 C13 1.0(5) . . . . ?
C14 C13 C18 C17 -0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2061442'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_manchester_internal_coll_name   rtc1
_manchester_internal_coll_client FO/SS
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 3s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method \w
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   18/07/2018
_manchester_internal_process_user FO
_manchester_internal_process_date 30/04/2019
_manchester_internal_solution_user FO
_manchester_internal_solution_date 30/04/2019
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 18/12/2020
_manchester_internal_validation_user FO
_manchester_internal_validation_date 18/12/2020
_manchester_internal_archive_date 18/12/2020

_refine_special_details          
;
Positional disorder was identified around atoms Cl1 and C22. These appeared
to be inverted with respect to each other in the disorder component. Therefore
atoms Cl1A and C20A were generated on the site of atoms C20 and C21 respectively;
the two disorder components converged at a ratio of 0.955(4):0.455(4).
The Pd-C and Pd-Cl distances were restrained to be approximately equal.
Additionally, the anisotropic displacement parameters of the atoms Cl1, Cl1A,
C22 and C22A were constrained to be equal.
;

_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
stoccoro@uniss.it
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Cl N3 Pd'
_chemical_formula_sum            'C22 H22 Cl N3 Pd'
_chemical_formula_weight         470.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'PtC30 Cl'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6794(7)
_cell_length_b                   10.7831(9)
_cell_length_c                   10.8932(9)
_cell_angle_alpha                73.015(8)
_cell_angle_beta                 80.802(7)
_cell_angle_gamma                85.043(7)
_cell_volume                     961.65(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2329
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.8480
_cell_measurement_theta_min      1.9690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0569
0 -1 -1 0.0512
1 -1 0 0.0191
-1 0 -1 0.0433
0 0 1 0.0357
0 0 -1 0.0357
1 0 0 0.0357
1 0 -1 0.0289
-1 0 0 0.0484
1 1 -1 0.0378
-1 -1 1 0.0378
0 -1 1 0.0270
0 1 -1 0.0375
1 1 0 0.0478
5 11 12 0.0385

_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0000 1.0000 0.0780 0.0045 0.0263
0.0000 -1.0000 -1.0000 -0.0780 -0.0045 -0.0263
1.0000 -1.0000 0.0000 -0.0808 -0.0146 0.0731
-1.0000 0.0000 -1.0000 0.0028 0.0101 -0.0994
-0.0000 -0.0000 1.0000 0.0258 0.0453 0.0448
0.0000 0.0000 -1.0000 -0.0258 -0.0453 -0.0448
1.0000 -0.0000 0.0000 -0.0286 -0.0554 0.0545
1.0000 -0.0000 -1.0000 -0.0544 -0.1008 0.0097
-1.0000 0.0000 -0.0000 0.0286 0.0554 -0.0545
1.0000 1.0000 -1.0000 -0.0022 -0.1416 -0.0089
-1.0000 -1.0000 1.0000 0.0022 0.1416 0.0089
0.0000 -1.0000 1.0000 -0.0264 0.0862 0.0634
-0.0000 1.0000 -1.0000 0.0264 -0.0862 -0.0634
1.0000 1.0000 0.0000 0.0236 -0.0963 0.0360
5.0044 11.4697 12.2189 0.7703 -0.1923 0.6079

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.750
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10385
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.654
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  27.00   1.00    3.00    --   -7.80 -66.00 173.00   42
  2  ω    -80.00 -27.00   1.00    3.00    --   -7.80 -66.00 173.00   53
  3  ω    -28.00  65.00   1.00    3.00    --    5.00  57.00-120.00   93
  4  ω    -31.00  72.00   1.00    3.00    --   -7.80  57.00  30.00  103
  5  ω    -21.00  38.00   1.00    3.00    --   -7.80  66.00 -52.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286118000
_diffrn_orient_matrix_UB_12      0.0521957000
_diffrn_orient_matrix_UB_13      0.0257686000
_diffrn_orient_matrix_UB_21      -0.0554449000
_diffrn_orient_matrix_UB_22      -0.0408643000
_diffrn_orient_matrix_UB_23      0.0453259000
_diffrn_orient_matrix_UB_31      0.0545258000
_diffrn_orient_matrix_UB_32      -0.0185650000
_diffrn_orient_matrix_UB_33      0.0448476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3359
_reflns_number_total             4473
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+0.0958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0926

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pd1-Cl1A \\sim Pd1-Cl1
 with sigma of 0.02
 Pd1-C22A \\sim Pd1-C22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1A) = Uanis(C22) = Uanis(Cl1) = Uanis(C22A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(Cl1)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
6.a Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C17(H17)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.37289(4) 0.32756(3) 0.86297(3) 0.01971(10) Uani 1 1 d D . . . .
N1 N 0.3803(4) 0.5235(3) 0.8714(3) 0.0184(7) Uani 1 1 d . . . . .
N2 N 0.5963(4) 0.3725(3) 0.7737(3) 0.0187(7) Uani 1 1 d . . . . .
N3 N 0.8472(4) 0.3880(3) 0.7018(3) 0.0177(6) Uani 1 1 d . . . . .
C1 C 0.2608(5) 0.5985(4) 0.9105(4) 0.0243(9) Uani 1 1 d . . . . .
H1 H 0.163017 0.563327 0.940285 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2780(5) 0.7251(4) 0.9079(4) 0.0278(9) Uani 1 1 d . . . . .
H2 H 0.192273 0.775601 0.931073 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4224(5) 0.7751(4) 0.8710(4) 0.0260(9) Uani 1 1 d . . . . .
H3 H 0.437030 0.859421 0.871283 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5485(5) 0.6986(4) 0.8328(4) 0.0226(8) Uani 1 1 d . . . . .
H4 H 0.648013 0.731150 0.807661 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5232(4) 0.5735(3) 0.8328(3) 0.0175(8) Uani 1 1 d . . . . .
C6 C 0.6420(4) 0.4880(4) 0.7863(3) 0.0187(8) Uani 1 1 d . . . . .
C7 C 0.8003(4) 0.4982(3) 0.7440(3) 0.0182(8) Uani 1 1 d . . . . .
C8 C 0.9180(5) 0.5861(4) 0.7336(4) 0.0238(8) Uani 1 1 d . . . . .
H8 H 0.893317 0.658645 0.763813 0.029 Uiso 1 1 calc R U . . .
C9 C 1.0651(5) 0.5646(4) 0.6802(3) 0.0233(8) Uani 1 1 d . . . . .
H9 H 1.140911 0.623768 0.671276 0.028 Uiso 1 1 calc R U . . .
C10 C 1.1052(5) 0.4515(4) 0.6371(4) 0.0269(9) Uani 1 1 d . . . . .
H10 H 1.207515 0.437535 0.601070 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9996(4) 0.3660(4) 0.6475(3) 0.0211(8) Uani 1 1 d . . . . .
H11 H 1.026845 0.292642 0.619002 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7189(4) 0.3144(3) 0.7222(3) 0.0184(8) Uani 1 1 d . . . . .
C13 C 0.7280(5) 0.1988(4) 0.6725(3) 0.0210(8) Uani 1 1 d . . . . .
C14 C 0.6547(5) 0.2081(4) 0.5641(4) 0.0226(8) Uani 1 1 d . . . . .
C15 C 0.6749(5) 0.1045(4) 0.5101(4) 0.0248(9) Uani 1 1 d . . . . .
H15 H 0.628793 0.110522 0.437088 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7617(5) -0.0073(4) 0.5621(4) 0.0263(9) Uani 1 1 d . . . . .
C17 C 0.8301(5) -0.0154(4) 0.6723(4) 0.0259(9) Uani 1 1 d . . . . .
H17 H 0.887698 -0.090334 0.708629 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8138(5) 0.0865(4) 0.7289(4) 0.0230(8) Uani 1 1 d . . . . .
C19 C 0.5555(5) 0.3254(4) 0.5052(4) 0.0272(9) Uani 1 1 d . . . . .
H19A H 0.540237 0.324371 0.420185 0.041 Uiso 1 1 calc R U . . .
H19B H 0.606974 0.402698 0.499170 0.041 Uiso 1 1 calc R U . . .
H19C H 0.456081 0.323870 0.558824 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7854(5) -0.1155(4) 0.4986(4) 0.0346(11) Uani 1 1 d . . . . .
H20A H 0.710752 -0.180598 0.541738 0.052 Uiso 1 1 calc R U . . .
H20B H 0.889193 -0.153359 0.504522 0.052 Uiso 1 1 calc R U . . .
H20C H 0.771425 -0.081636 0.409061 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8897(5) 0.0729(4) 0.8477(4) 0.0311(10) Uani 1 1 d . . . . .
H21A H 0.984460 0.119369 0.823108 0.047 Uiso 1 1 calc R U . . .
H21B H 0.913363 -0.017238 0.887473 0.047 Uiso 1 1 calc R U . . .
H21C H 0.819723 0.107772 0.908124 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12625(15) 0.29259(12) 0.97907(14) 0.0252(3) Uani 0.955(3) 1 d D . P A
1
C22 C 0.3854(6) 0.1409(4) 0.8506(5) 0.0252(3) Uani 0.955(3) 1 d D . P A 1
H22A H 0.287767 0.101129 0.888831 0.038 Uiso 0.955(3) 1 calc R U P A 1
H22B H 0.406937 0.141593 0.761175 0.038 Uiso 0.955(3) 1 calc R U P A 1
H22C H 0.467491 0.092502 0.895989 0.038 Uiso 0.955(3) 1 calc R U P A 1
Cl1A Cl 0.350(3) 0.1354(19) 0.826(2) 0.0252(3) Uani 0.045(3) 1 d D . P A 2
C22A C 0.156(9) 0.320(15) 0.972(14) 0.0252(3) Uani 0.045(3) 1 d D . P A 2
H22D H 0.098945 0.252892 0.960033 0.038 Uiso 0.045(3) 1 calc R U P A 2
H22E H 0.167611 0.300781 1.062069 0.038 Uiso 0.045(3) 1 calc R U P A 2
H22F H 0.100555 0.401795 0.945440 0.038 Uiso 0.045(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 N1 2.148(3) . ?
Pd1 N2 2.055(3) . ?
Pd1 Cl1 2.3064(12) . ?
Pd1 C22 2.049(5) . ?
Pd1 Cl1A 2.256(16) . ?
Pd1 C22A 2.05(2) . ?
N1 C1 1.352(5) . ?
N1 C5 1.350(5) . ?
N2 C6 1.390(5) . ?
N2 C12 1.319(5) . ?
N3 C7 1.402(4) . ?
N3 C11 1.390(5) . ?
N3 C12 1.375(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 C6 1.452(5) . ?
C6 C7 1.381(5) . ?
C7 C8 1.423(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.346(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.428(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.325(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.489(5) . ?
C13 C14 1.403(5) . ?
C13 C18 1.398(5) . ?
C14 C15 1.393(5) . ?
C14 C19 1.505(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(6) . ?
C16 C17 1.400(6) . ?
C16 C20 1.506(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(5) . ?
C18 C21 1.509(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?

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
N1 Pd1 Cl1 95.31(9) . . ?
N1 Pd1 Cl1A 171.2(6) . . ?
N2 Pd1 N1 78.94(12) . . ?
N2 Pd1 Cl1 173.01(9) . . ?
N2 Pd1 Cl1A 101.5(6) . . ?
C22 Pd1 N1 175.27(17) . . ?
C22 Pd1 N2 96.44(16) . . ?
C22 Pd1 Cl1 89.23(14) . . ?
C22A Pd1 N1 88(4) . . ?
C22A Pd1 N2 165(4) . . ?
C22A Pd1 Cl1A 93(4) . . ?
C1 N1 Pd1 127.6(3) . . ?
C5 N1 Pd1 114.0(2) . . ?
C5 N1 C1 118.4(3) . . ?
C6 N2 Pd1 112.9(2) . . ?
C12 N2 Pd1 137.7(3) . . ?
C12 N2 C6 108.6(3) . . ?
C11 N3 C7 122.6(3) . . ?
C12 N3 C7 108.1(3) . . ?
C12 N3 C11 129.3(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 114.3(3) . . ?
C4 C5 C6 124.2(4) . . ?
N2 C6 C5 118.4(3) . . ?
C7 C6 N2 108.4(3) . . ?
C7 C6 C5 133.1(3) . . ?
N3 C7 C8 116.8(3) . . ?
C6 C7 N3 105.6(3) . . ?
C6 C7 C8 137.6(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
N3 C11 H11 120.6 . . ?
C10 C11 N3 118.7(3) . . ?
C10 C11 H11 120.6 . . ?
N2 C12 N3 109.3(3) . . ?
N2 C12 C13 129.7(3) . . ?
N3 C12 C13 120.5(3) . . ?
C14 C13 C12 118.2(3) . . ?
C18 C13 C12 120.5(3) . . ?
C18 C13 C14 121.2(3) . . ?
C13 C14 C19 122.3(3) . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 C19 119.4(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C20 120.5(4) . . ?
C17 C16 C20 121.0(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C21 122.1(3) . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C21 119.3(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Pd1 C22 H22A 109.5 . . ?
Pd1 C22 H22B 109.5 . . ?
Pd1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Pd1 C22A H22D 109.5 . . ?
Pd1 C22A H22E 109.5 . . ?
Pd1 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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
Pd1 N1 C1 C2 -177.8(3) . . . . ?
Pd1 N1 C5 C4 -179.7(3) . . . . ?
Pd1 N1 C5 C6 3.3(4) . . . . ?
Pd1 N2 C6 C5 -12.8(4) . . . . ?
Pd1 N2 C6 C7 169.6(2) . . . . ?
Pd1 N2 C12 N3 -167.3(3) . . . . ?
Pd1 N2 C12 C13 21.1(6) . . . . ?
N1 C1 C2 C3 -3.5(6) . . . . ?
N1 C5 C6 N2 6.3(5) . . . . ?
N1 C5 C6 C7 -176.9(4) . . . . ?
N2 C6 C7 N3 1.9(4) . . . . ?
N2 C6 C7 C8 -178.1(4) . . . . ?
N2 C12 C13 C14 64.7(5) . . . . ?
N2 C12 C13 C18 -118.3(5) . . . . ?
N3 C7 C8 C9 2.7(5) . . . . ?
N3 C12 C13 C14 -106.1(4) . . . . ?
N3 C12 C13 C18 70.9(5) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
C1 N1 C5 C6 -177.0(3) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 N1 -1.4(5) . . . . ?
C3 C4 C5 C6 175.3(3) . . . . ?
C4 C5 C6 N2 -170.7(3) . . . . ?
C4 C5 C6 C7 6.2(6) . . . . ?
C5 N1 C1 C2 2.4(5) . . . . ?
C5 C6 C7 N3 -175.2(4) . . . . ?
C5 C6 C7 C8 4.8(8) . . . . ?
C6 N2 C12 N3 1.0(4) . . . . ?
C6 N2 C12 C13 -170.6(4) . . . . ?
C6 C7 C8 C9 -177.2(4) . . . . ?
C7 N3 C11 C10 1.1(5) . . . . ?
C7 N3 C12 N2 0.2(4) . . . . ?
C7 N3 C12 C13 172.7(3) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 N3 -0.1(6) . . . . ?
C11 N3 C7 C6 177.6(3) . . . . ?
C11 N3 C7 C8 -2.4(5) . . . . ?
C11 N3 C12 N2 -178.6(3) . . . . ?
C11 N3 C12 C13 -6.2(6) . . . . ?
C12 N2 C6 C5 175.7(3) . . . . ?
C12 N2 C6 C7 -1.9(4) . . . . ?
C12 N3 C7 C6 -1.3(4) . . . . ?
C12 N3 C7 C8 178.7(3) . . . . ?
C12 N3 C11 C10 179.8(3) . . . . ?
C12 C13 C14 C15 174.2(4) . . . . ?
C12 C13 C14 C19 -5.9(6) . . . . ?
C12 C13 C18 C17 -174.6(4) . . . . ?
C12 C13 C18 C21 4.9(6) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
C14 C13 C18 C17 2.3(6) . . . . ?
C14 C13 C18 C21 -178.2(4) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C14 C15 C16 C20 -178.0(4) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C16 C17 C18 C21 180.0(4) . . . . ?
C18 C13 C14 C15 -2.7(6) . . . . ?
C18 C13 C14 C19 177.1(4) . . . . ?
C19 C14 C15 C16 -178.4(4) . . . . ?
C20 C16 C17 C18 177.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2061445'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_manchester_internal_coll_name   atc12
_manchester_internal_coll_client FO/SS
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 6s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method \w
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   09/07/2018
_manchester_internal_process_user FO
_manchester_internal_process_date 10/07/2018
_manchester_internal_solution_user FO
_manchester_internal_solution_date 10/07/2018
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 18/12/2020
_manchester_internal_validation_user FO
_manchester_internal_validation_date 18/12/2020
_manchester_internal_archive_date 18/12/2020

_refine_special_details          
;
Positional disorder was identified around atoms Cl1 and C20. These appeared
to be inverted with respect to each other in the disorder component. Therefore
atoms Cl1A and C20A were generated on the site of atoms C20 and C21 respectively;
the two disorder components converged at a ratio of 0.849(4):0.151(4).
The Pd-C and Pd-Cl distances were restrained to be approximately equal.
Additionally, the anisotropic displacement parameters of the atoms Cl1, Cl1A,
C20 and C20A were constrained to be equal.
;

_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
stoccoro@uniss.it
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cl N3 Pd'
_chemical_formula_sum            'C20 H18 Cl N3 Pd'
_chemical_formula_weight         442.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22ClN3Pd
_chemical_oxdiff_usercomment     'for TC/SS from UNISS'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.7186(5)
_cell_length_b                   18.0115(11)
_cell_length_c                   14.8207(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.194(7)
_cell_angle_gamma                90
_cell_volume                     1759.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1714
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      24.8310
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -19 -12 0.0348
-6 -19 8 0.0492
1 -24 -6 0.0429
-1 24 7 0.0266
6 4 -18 0.0628
8 2 6 0.0598
5 0 15 0.0594
-9 -4 5 0.0473
-2 2 -19 0.0644
3 4 -20 0.0522
-8 12 2 0.0462
-1 19 -13 0.0517
-4 19 -9 0.0514
-5 -8 -13 0.0563
-8 -6 13 0.0481
-4 8 19 0.0573
4 -22 5 0.0528
1 -22 10 0.0585

_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.071
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0000 -19.0000 -12.0000 0.7396 -0.4556 -0.4842
-6.0000 -19.0000 8.0000 0.5293 -0.3367 0.7987
1.0000 -24.0000 -6.0000 0.8585 -0.4855 -0.0633
-1.0000 24.0000 7.0000 -0.8495 0.5252 0.0903
6.0000 4.0000 -18.0000 -0.0733 -0.2568 -0.9604
8.0000 2.0000 6.0000 0.2930 0.8036 -0.4474
5.0000 -0.0000 15.0000 0.3296 0.9320 0.0328
-9.0000 -4.0000 5.0000 -0.1604 -0.4611 0.8329
-2.0000 2.0000 -19.0000 -0.3214 -0.8621 -0.3781
3.0000 4.0000 -20.0000 -0.2082 -0.5384 -0.7913
-8.0000 12.0000 2.0000 -0.7306 -0.3026 0.5624
-1.0000 19.0000 -13.0000 -0.8471 -0.3336 -0.4131
-4.0000 19.0000 -9.0000 -0.9282 -0.3773 -0.0822
-5.0000 -8.0000 -13.0000 -0.0205 -0.9577 0.0788
-8.0000 -6.0000 13.0000 0.0232 -0.1027 0.9887
-4.0000 8.0000 19.0000 -0.2765 0.5888 0.7522
4.0000 -22.0000 5.0000 1.0015 0.1793 -0.0041
1.0000 -22.0000 10.0000 0.9294 0.1752 0.3538

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6580
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.828
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  63.00   1.00    6.00    --   20.02 -99.00-150.00   81
  2  ω    -24.00  90.00   1.00    6.00    --   20.02  19.00-180.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0389876000
_diffrn_orient_matrix_UB_12      -0.0363914000
_diffrn_orient_matrix_UB_13      0.0089788000
_diffrn_orient_matrix_UB_21      0.0674314000
_diffrn_orient_matrix_UB_22      0.0131255000
_diffrn_orient_matrix_UB_23      0.0396578000
_diffrn_orient_matrix_UB_31      -0.0743551000
_diffrn_orient_matrix_UB_32      -0.0072024000
_diffrn_orient_matrix_UB_33      0.0269699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2802
_reflns_number_total             3859
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1027

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pd1-Cl1 \\sim Pd1-Cl1A
 with sigma of 0.02
 Pd1-C20 \\sim Pd1-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(C20A) = Uanis(Cl1A) = Uanis(C20)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(Cl1)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
6.a Me refined with riding coordinates:
 C20A(H20D,H20E,H20F)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.39792(5) 0.37347(2) 0.77868(3) 0.02477(13) Uani 1 1 d D . . . .
N1 N 0.3858(6) 0.4786(2) 0.8457(3) 0.0259(10) Uani 1 1 d . . . . .
N2 N 0.6152(5) 0.4316(2) 0.7261(3) 0.0209(9) Uani 1 1 d . . . . .
N3 N 0.8670(6) 0.4816(2) 0.6717(3) 0.0210(9) Uani 1 1 d . . . . .
C1 C 0.2621(7) 0.4977(3) 0.9037(3) 0.0331(13) Uani 1 1 d . . . . .
H1 H 0.159115 0.465270 0.911411 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2831(8) 0.5641(3) 0.9519(4) 0.0370(14) Uani 1 1 d . . . . .
H2 H 0.194417 0.576555 0.990499 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4400(8) 0.6115(3) 0.9412(4) 0.0387(14) Uani 1 1 d . . . . .
H3 H 0.459101 0.655986 0.973544 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5666(8) 0.5924(3) 0.8826(3) 0.0328(13) Uani 1 1 d . . . . .
H4 H 0.672081 0.623824 0.875236 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5366(8) 0.5259(3) 0.8345(3) 0.0260(12) Uani 1 1 d . . . . .
C6 C 0.6611(7) 0.5001(3) 0.7688(3) 0.0237(11) Uani 1 1 d . . . . .
C7 C 0.8196(7) 0.5331(3) 0.7362(3) 0.0230(11) Uani 1 1 d . . . . .
C8 C 0.9308(8) 0.6010(3) 0.7485(3) 0.0303(13) Uani 1 1 d . . . . .
H8 H 0.901922 0.636355 0.789859 0.036 Uiso 1 1 calc R U . . .
C9 C 1.0790(7) 0.6141(3) 0.6997(3) 0.0315(13) Uani 1 1 d . . . . .
H9 H 1.151775 0.658298 0.707604 0.038 Uiso 1 1 calc R U . . .
C10 C 1.1222(7) 0.5595(3) 0.6363(4) 0.0288(12) Uani 1 1 d . . . . .
H10 H 1.224524 0.568750 0.603570 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0201(7) 0.4959(3) 0.6226(3) 0.0266(12) Uani 1 1 d . . . . .
H11 H 1.050682 0.461324 0.580796 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7391(7) 0.4217(3) 0.6667(3) 0.0228(11) Uani 1 1 d . . . . .
C13 C 0.7396(7) 0.3618(3) 0.5978(3) 0.0236(11) Uani 1 1 d . . . . .
C14 C 0.5735(7) 0.3528(3) 0.5249(3) 0.0244(11) Uani 1 1 d . . . . .
C15 C 0.5915(8) 0.3004(3) 0.4563(4) 0.0293(12) Uani 1 1 d . . . . .
H15 H 0.483828 0.293328 0.407172 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7669(8) 0.2595(3) 0.4610(4) 0.0316(12) Uani 1 1 d . . . . .
H16 H 0.775365 0.225392 0.414801 0.038 Uiso 1 1 calc R U . . .
C17 C 0.9295(8) 0.2680(3) 0.5326(4) 0.0340(14) Uani 1 1 d . . . . .
H17 H 1.046944 0.240196 0.534565 0.041 Uiso 1 1 calc R U . . .
C18 C 0.9156(8) 0.3189(3) 0.6022(4) 0.0298(12) Uani 1 1 d . . . . .
H18 H 1.023407 0.324358 0.651605 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3847(7) 0.3982(3) 0.5150(4) 0.0333(13) Uani 1 1 d . . . . .
H19A H 0.316431 0.386989 0.564577 0.050 Uiso 1 1 calc R U . . .
H19B H 0.297078 0.386887 0.457448 0.050 Uiso 1 1 calc R U . . .
H19C H 0.419263 0.449985 0.516741 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1533(4) 0.31846(11) 0.84537(19) 0.0342(5) Uani 0.849(4) 1 d D . P A 1
C20 C 0.4496(14) 0.2747(5) 0.7157(6) 0.0342(5) Uani 0.849(4) 1 d D . P A 1
H20A H 0.391259 0.234401 0.744117 0.051 Uiso 0.849(4) 1 calc R U P A 1
H20B H 0.593023 0.266911 0.722161 0.051 Uiso 0.849(4) 1 calc R U P A 1
H20C H 0.388446 0.276920 0.651583 0.051 Uiso 0.849(4) 1 calc R U P A 1
Cl1A Cl 0.4151(19) 0.2621(7) 0.7175(9) 0.0342(5) Uani 0.151(4) 1 d D . P A 2
C20A C 0.155(8) 0.341(3) 0.840(5) 0.0342(5) Uani 0.151(4) 1 d D . P A 2
H20D H 0.144403 0.287857 0.838665 0.051 Uiso 0.151(4) 1 calc R U P A 2
H20E H 0.178385 0.358084 0.902287 0.051 Uiso 0.151(4) 1 calc R U P A 2
H20F H 0.031585 0.362222 0.806292 0.051 Uiso 0.151(4) 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 N1 2.147(4) . ?
Pd1 N2 2.067(4) . ?
Pd1 Cl1 2.3002(16) . ?
Pd1 C20 2.070(9) . ?
Pd1 Cl1A 2.215(12) . ?
Pd1 C20A 2.10(2) . ?
N1 C1 1.351(6) . ?
N1 C5 1.359(6) . ?
N2 C6 1.394(6) . ?
N2 C12 1.336(5) . ?
N3 C7 1.412(6) . ?
N3 C11 1.394(5) . ?
N3 C12 1.373(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(7) . ?
C5 C6 1.476(6) . ?
C6 C7 1.386(6) . ?
C7 C8 1.426(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.428(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.330(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.486(7) . ?
C13 C14 1.404(7) . ?
C13 C18 1.404(7) . ?
C14 C15 1.409(7) . ?
C14 C19 1.492(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?

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
N1 Pd1 Cl1 94.96(12) . . ?
N1 Pd1 Cl1A 176.7(4) . . ?
N2 Pd1 N1 79.69(15) . . ?
N2 Pd1 Cl1 174.64(13) . . ?
N2 Pd1 C20 94.2(2) . . ?
N2 Pd1 Cl1A 102.0(3) . . ?
N2 Pd1 C20A 165.8(16) . . ?
C20 Pd1 N1 172.5(3) . . ?
C20 Pd1 Cl1 91.1(2) . . ?
C20A Pd1 N1 86.8(17) . . ?
C20A Pd1 Cl1A 91.8(17) . . ?
C1 N1 Pd1 127.1(4) . . ?
C1 N1 C5 118.9(5) . . ?
C5 N1 Pd1 113.6(3) . . ?
C6 N2 Pd1 112.8(3) . . ?
C12 N2 Pd1 139.2(4) . . ?
C12 N2 C6 107.8(4) . . ?
C11 N3 C7 121.2(4) . . ?
C12 N3 C7 109.4(4) . . ?
C12 N3 C11 129.4(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.3(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 114.5(5) . . ?
C4 C5 C6 124.5(5) . . ?
N2 C6 C5 118.4(4) . . ?
C7 C6 N2 109.8(4) . . ?
C7 C6 C5 131.8(5) . . ?
N3 C7 C8 117.9(4) . . ?
C6 C7 N3 104.1(4) . . ?
C6 C7 C8 137.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
N3 C11 H11 120.3 . . ?
C10 C11 N3 119.4(5) . . ?
C10 C11 H11 120.3 . . ?
N2 C12 N3 108.9(4) . . ?
N2 C12 C13 129.4(5) . . ?
N3 C12 C13 121.5(4) . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 C18 120.6(5) . . ?
C18 C13 C12 118.8(4) . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 C19 123.0(5) . . ?
C15 C14 C19 119.1(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Pd1 C20 H20A 109.5 . . ?
Pd1 C20 H20B 109.5 . . ?
Pd1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Pd1 C20A H20D 109.5 . . ?
Pd1 C20A H20E 109.5 . . ?
Pd1 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
Pd1 N1 C1 C2 172.0(4) . . . . ?
Pd1 N1 C5 C4 -171.8(4) . . . . ?
Pd1 N1 C5 C6 7.8(5) . . . . ?
Pd1 N2 C6 C5 -7.5(6) . . . . ?
Pd1 N2 C6 C7 174.8(3) . . . . ?
Pd1 N2 C12 N3 -172.7(3) . . . . ?
Pd1 N2 C12 C13 12.7(9) . . . . ?
N1 C1 C2 C3 -1.3(8) . . . . ?
N1 C5 C6 N2 -0.4(7) . . . . ?
N1 C5 C6 C7 176.7(5) . . . . ?
N2 C6 C7 N3 0.2(5) . . . . ?
N2 C6 C7 C8 177.6(6) . . . . ?
N2 C12 C13 C14 63.0(7) . . . . ?
N2 C12 C13 C18 -122.5(6) . . . . ?
N3 C7 C8 C9 -0.9(8) . . . . ?
N3 C12 C13 C14 -111.0(5) . . . . ?
N3 C12 C13 C18 63.5(7) . . . . ?
C1 N1 C5 C4 1.2(7) . . . . ?
C1 N1 C5 C6 -179.2(4) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
C3 C4 C5 C6 179.1(5) . . . . ?
C4 C5 C6 N2 179.2(5) . . . . ?
C4 C5 C6 C7 -3.7(9) . . . . ?
C5 N1 C1 C2 0.1(8) . . . . ?
C5 C6 C7 N3 -177.1(5) . . . . ?
C5 C6 C7 C8 0.4(11) . . . . ?
C6 N2 C12 N3 1.3(5) . . . . ?
C6 N2 C12 C13 -173.3(5) . . . . ?
C6 C7 C8 C9 -178.0(6) . . . . ?
C7 N3 C11 C10 -0.6(7) . . . . ?
C7 N3 C12 N2 -1.2(5) . . . . ?
C7 N3 C12 C13 173.9(4) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C10 C11 N3 -0.2(8) . . . . ?
C11 N3 C7 C6 179.2(4) . . . . ?
C11 N3 C7 C8 1.2(7) . . . . ?
C11 N3 C12 N2 -179.7(4) . . . . ?
C11 N3 C12 C13 -4.6(8) . . . . ?
C12 N2 C6 C5 176.7(4) . . . . ?
C12 N2 C6 C7 -1.0(6) . . . . ?
C12 N3 C7 C6 0.6(5) . . . . ?
C12 N3 C7 C8 -177.4(4) . . . . ?
C12 N3 C11 C10 177.7(5) . . . . ?
C12 C13 C14 C15 173.4(4) . . . . ?
C12 C13 C14 C19 -3.9(7) . . . . ?
C12 C13 C18 C17 -172.7(5) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C13 C18 C17 1.7(8) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C16 C17 C18 C13 -1.4(8) . . . . ?
C18 C13 C14 C15 -1.0(7) . . . . ?
C18 C13 C14 C19 -178.3(5) . . . . ?
C19 C14 C15 C16 177.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.646
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# 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_otc14
_database_code_depnum_ccdc_archive 'CCDC 2061444'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;

_manchester_internal_coll_name   otc2
_manchester_internal_coll_client FO/SS/TC
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2.5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   22/06/2017
_manchester_internal_process_user FO
_manchester_internal_process_date 29/06/2017
_manchester_internal_solution_user FO
_manchester_internal_solution_date 29/06/2017
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 18/12/2020
_manchester_internal_validation_user FO
_manchester_internal_validation_date 18/12/2020
_manchester_internal_archive_date 18/12/2020

_refine_special_details          
;
Positional disorder was identified around atoms Cl1 and C20. These appeared
to be inverted with respect to each other in the disorder component. Therefore
atoms Cl1A and C20A were generated on the site of atoms C20 and C21 respectively;
the two disorder components converged at a ratio of 0.842(4):0.158(4).
The Pt-C and Pt-Cl distances were restrained to be approximately equale.
Additionally similarity restraints and enhanced rigid bond restraints were
applied to the anisotropic displacement parameters.
;

_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
stoccoro@uniss.it
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cl N3 Pt'
_chemical_formula_sum            'C20 H18 Cl N3 Pt'
_chemical_formula_weight         530.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20ClN3Pt
_chemical_oxdiff_usercomment     FO/TC
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.6611(3)
_cell_length_b                   17.9170(7)
_cell_length_c                   14.6855(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.376(4)
_cell_angle_gamma                90
_cell_volume                     1718.24(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.0440
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.329
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 -20 0.0849
0 -14 -16 0.0969
1 -25 4 0.1559
-1 7 -19 0.1128
8 3 -13 0.1204
-8 -9 13 0.1485
-1 24 -5 0.1969
2 24 3 0.1901
-6 -1 -14 0.0740
5 6 13 0.1131
-5 -10 -13 0.0712
-4 1 20 0.1175
-4 23 1 0.2042
-8 1 15 0.1049
9 4 -5 0.1279
9 -4 -3 0.1467
8 -10 -13 0.1291
7 2 -16 0.1191
-8 -4 -8 0.0807

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.187
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -3.0000 -20.0000 -0.2276 -0.9817 -0.1541
0.0000 -14.0000 -16.0000 -0.1675 -0.8889 0.3321
1.0000 -25.0000 4.0000 -0.0254 -0.0380 1.0179
-1.0000 7.0000 -19.0000 -0.1614 -0.8409 -0.5214
8.0000 3.0000 -13.0000 0.8068 -0.5407 -0.1272
-8.0000 -9.0000 13.0000 -0.8434 0.4847 0.3550
-1.0000 24.0000 -5.0000 0.0142 -0.0188 -0.9924
2.0000 24.0000 3.0000 0.3758 0.3781 -0.8368
-6.0000 -1.0000 -14.0000 -0.7191 -0.7082 -0.2483
5.0000 6.0000 13.0000 0.6376 0.7016 0.0273
-5.0000 -10.0000 -13.0000 -0.6621 -0.7390 0.1246
-4.0000 1.0000 20.0000 -0.3190 0.9335 0.1370
-4.0000 23.0000 1.0000 -0.2818 0.2385 -0.9354
-8.0000 1.0000 15.0000 -0.7721 0.6729 0.0002
9.0000 4.0000 -5.0000 0.9607 -0.1464 -0.0468
9.0000 -4.0000 -3.0000 0.9221 -0.1263 0.2820
8.0000 -10.0000 -13.0000 0.7273 -0.6621 0.3665
7.0000 2.0000 -16.0000 0.6784 -0.6982 -0.1452
-8.0000 -4.0000 -8.0000 -0.9204 -0.4638 -0.0967

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8191
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  70.00   1.00    2.50    --   11.54 178.00 150.00   35
  2  ω    -79.00  15.00   1.00    2.50    --  -12.00 -77.00-150.00   94
  3  ω    -74.00   2.00   1.00    2.50    --  -12.00 -37.00  90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1068772000
_diffrn_orient_matrix_UB_12      0.0061107000
_diffrn_orient_matrix_UB_13      0.0051211000
_diffrn_orient_matrix_UB_21      0.0059121000
_diffrn_orient_matrix_UB_22      0.0093370000
_diffrn_orient_matrix_UB_23      0.0473882000
_diffrn_orient_matrix_UB_31      0.0186113000
_diffrn_orient_matrix_UB_32      -0.0379769000
_diffrn_orient_matrix_UB_33      0.0124707000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2553
_reflns_number_total             3119
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0586

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pt1-C20 \\sim Pt1-C20A
 with sigma of 0.02
 Pt1-Cl1A \\sim Pt1-Cl1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Pt1 \\sim Cl1 \\sim C20 \\sim Cl1A \\sim C20A: within 2A with sigma of 0.006
and sigma for terminal atoms of 0.01 within 2A
Uanis(Cl1A) = Uanis(Cl1)
Uanis(C20) = Uanis(C20A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(Cl1)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
6.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 -0.09586(3) 0.37399(2) 0.77939(2) 0.01464(8) Uani 1 1 d D . . . .
N1 N -0.1089(8) 0.4775(2) 0.8465(3) 0.0178(11) Uani 1 1 d . . . . .
N2 N 0.1194(7) 0.4320(2) 0.7289(3) 0.0141(10) Uani 1 1 d . . . . .
N3 N 0.3692(7) 0.4819(2) 0.6728(3) 0.0141(10) Uani 1 1 d . . . . .
C1 C -0.2372(9) 0.4963(3) 0.9027(4) 0.0204(14) Uani 1 1 d . . . . .
H1 H -0.343835 0.462604 0.908982 0.024 Uiso 1 1 calc R U . . .
C2 C -0.2207(10) 0.5622(3) 0.9517(4) 0.0242(14) Uani 1 1 d . . . . .
H2 H -0.312977 0.573632 0.991433 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0659(10) 0.6115(3) 0.9417(4) 0.0268(15) Uani 1 1 d . . . . .
H3 H -0.049035 0.657232 0.975018 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0628(10) 0.5929(3) 0.8824(4) 0.0203(14) Uani 1 1 d . . . . .
H4 H 0.168167 0.626452 0.874084 0.024 Uiso 1 1 calc R U . . .
C5 C 0.0402(9) 0.5261(3) 0.8350(4) 0.0166(12) Uani 1 1 d . . . . .
C6 C 0.1648(9) 0.5010(3) 0.7712(4) 0.0146(12) Uani 1 1 d . . . . .
C7 C 0.3203(9) 0.5335(3) 0.7365(4) 0.0143(12) Uani 1 1 d . . . . .
C8 C 0.4321(10) 0.6011(3) 0.7484(4) 0.0185(13) Uani 1 1 d . . . . .
H8 H 0.402525 0.637632 0.790839 0.022 Uiso 1 1 calc R U . . .
C9 C 0.5817(9) 0.6141(3) 0.6995(4) 0.0223(14) Uani 1 1 d . . . . .
H9 H 0.656624 0.659483 0.707577 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6258(9) 0.5591(3) 0.6359(4) 0.0185(13) Uani 1 1 d . . . . .
H10 H 0.731718 0.567997 0.602370 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5207(9) 0.4958(3) 0.6230(4) 0.0181(13) Uani 1 1 d . . . . .
H11 H 0.549625 0.460057 0.579511 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2405(8) 0.4218(3) 0.6688(4) 0.0128(12) Uani 1 1 d . . . . .
C13 C 0.2420(9) 0.3612(3) 0.5982(4) 0.0151(12) Uani 1 1 d . . . . .
C14 C 0.0750(9) 0.3527(3) 0.5250(4) 0.0161(12) Uani 1 1 d . . . . .
C15 C 0.0908(9) 0.3005(3) 0.4559(4) 0.0180(13) Uani 1 1 d . . . . .
H15 H -0.021702 0.293299 0.405793 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2663(9) 0.2597(3) 0.4595(4) 0.0210(13) Uani 1 1 d . . . . .
H16 H 0.273978 0.225144 0.411189 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4323(10) 0.2678(3) 0.5320(4) 0.0221(13) Uani 1 1 d . . . . .
H17 H 0.553654 0.239632 0.533544 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4178(9) 0.3183(3) 0.6027(4) 0.0186(13) Uani 1 1 d . . . . .
H18 H 0.528420 0.323426 0.654146 0.022 Uiso 1 1 calc R U . . .
C19 C -0.1149(9) 0.3983(3) 0.5172(4) 0.0213(14) Uani 1 1 d . . . . .
H19A H -0.079111 0.451436 0.520152 0.032 Uiso 1 1 calc R U . . .
H19B H -0.183494 0.385862 0.568434 0.032 Uiso 1 1 calc R U . . .
H19C H -0.206870 0.387611 0.457887 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl -0.3402(4) 0.31901(12) 0.84647(19) 0.0226(6) Uani 0.850(5) 1 d D U P A 1
C20 C -0.050(2) 0.2742(5) 0.7155(10) 0.016(2) Uani 0.850(5) 1 d D U P A 1
H20A H -0.109049 0.277479 0.649032 0.024 Uiso 0.850(5) 1 calc R U P A 1
H20B H -0.115527 0.233608 0.743332 0.024 Uiso 0.850(5) 1 calc R U P A 1
H20C H 0.097599 0.264382 0.723877 0.024 Uiso 0.850(5) 1 calc R U P A 1
Cl1A Cl -0.074(4) 0.2621(9) 0.7176(17) 0.0226(6) Uani 0.150(5) 1 d D U P A 2
C20A C -0.343(8) 0.338(4) 0.837(5) 0.016(2) Uani 0.150(5) 1 d D U P A 2
H20D H -0.295088 0.326694 0.902495 0.024 Uiso 0.150(5) 1 calc R U P A 2
H20E H -0.402909 0.293280 0.803884 0.024 Uiso 0.150(5) 1 calc R U P A 2
H20F H -0.446429 0.377673 0.829980 0.024 Uiso 0.150(5) 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
Pt1 N1 2.109(4) . ?
Pt1 N2 2.027(4) . ?
Pt1 Cl1 2.2853(18) . ?
Pt1 C20 2.070(10) . ?
Pt1 Cl1A 2.217(16) . ?
Pt1 C20A 2.09(2) . ?
N1 C1 1.343(6) . ?
N1 C5 1.356(7) . ?
N2 C6 1.390(7) . ?
N2 C12 1.320(6) . ?
N3 C7 1.399(6) . ?
N3 C11 1.381(6) . ?
N3 C12 1.370(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(7) . ?
C5 C6 1.440(7) . ?
C6 C7 1.371(7) . ?
C7 C8 1.416(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.328(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.502(7) . ?
C13 C14 1.395(8) . ?
C13 C18 1.392(8) . ?
C14 C15 1.399(7) . ?
C14 C19 1.491(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(7) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 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
N1 Pt1 Cl1 94.54(14) . . ?
N1 Pt1 Cl1A 176.4(7) . . ?
N2 Pt1 N1 79.47(17) . . ?
N2 Pt1 Cl1 173.96(14) . . ?
N2 Pt1 C20 95.6(3) . . ?
N2 Pt1 Cl1A 101.9(5) . . ?
N2 Pt1 C20A 167.0(19) . . ?
C20 Pt1 N1 173.9(4) . . ?
C20 Pt1 Cl1 90.3(3) . . ?
C20A Pt1 N1 89(2) . . ?
C20A Pt1 Cl1A 90(2) . . ?
C1 N1 Pt1 126.7(4) . . ?
C1 N1 C5 119.0(5) . . ?
C5 N1 Pt1 114.1(3) . . ?
C6 N2 Pt1 113.5(3) . . ?
C12 N2 Pt1 138.0(4) . . ?
C12 N2 C6 108.4(4) . . ?
C11 N3 C7 121.7(5) . . ?
C12 N3 C7 108.7(4) . . ?
C12 N3 C11 129.5(5) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(6) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 120.3(5) . . ?
N1 C5 C6 114.2(5) . . ?
C4 C5 C6 125.4(5) . . ?
N2 C6 C5 117.8(5) . . ?
C7 C6 N2 108.9(4) . . ?
C7 C6 C5 133.2(5) . . ?
N3 C7 C8 117.6(5) . . ?
C6 C7 N3 105.2(5) . . ?
C6 C7 C8 137.3(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
N3 C11 H11 120.0 . . ?
C10 C11 N3 119.9(5) . . ?
C10 C11 H11 120.0 . . ?
N2 C12 N3 108.8(4) . . ?
N2 C12 C13 130.5(5) . . ?
N3 C12 C13 120.5(4) . . ?
C14 C13 C12 119.9(5) . . ?
C18 C13 C12 119.1(5) . . ?
C18 C13 C14 120.8(5) . . ?
C13 C14 C15 118.0(5) . . ?
C13 C14 C19 122.3(5) . . ?
C15 C14 C19 119.6(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(6) . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 120.3(6) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Pt1 C20 H20A 109.5 . . ?
Pt1 C20 H20B 109.5 . . ?
Pt1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Pt1 C20A H20D 109.5 . . ?
Pt1 C20A H20E 109.5 . . ?
Pt1 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
Pt1 N1 C1 C2 172.7(4) . . . . ?
Pt1 N1 C5 C4 -173.5(4) . . . . ?
Pt1 N1 C5 C6 6.4(6) . . . . ?
Pt1 N2 C6 C5 -7.4(7) . . . . ?
Pt1 N2 C6 C7 176.2(4) . . . . ?
Pt1 N2 C12 N3 -173.9(4) . . . . ?
Pt1 N2 C12 C13 11.3(10) . . . . ?
N1 C1 C2 C3 0.6(9) . . . . ?
N1 C5 C6 N2 0.5(8) . . . . ?
N1 C5 C6 C7 175.9(6) . . . . ?
N2 C6 C7 N3 -0.6(6) . . . . ?
N2 C6 C7 C8 178.9(7) . . . . ?
N2 C12 C13 C14 63.7(8) . . . . ?
N2 C12 C13 C18 -121.7(6) . . . . ?
N3 C7 C8 C9 -0.4(9) . . . . ?
N3 C12 C13 C14 -110.6(6) . . . . ?
N3 C12 C13 C18 64.1(7) . . . . ?
C1 N1 C5 C4 1.8(8) . . . . ?
C1 N1 C5 C6 -178.3(5) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 N1 -0.3(9) . . . . ?
C3 C4 C5 C6 179.7(6) . . . . ?
C4 C5 C6 N2 -179.6(5) . . . . ?
C4 C5 C6 C7 -4.2(11) . . . . ?
C5 N1 C1 C2 -1.9(9) . . . . ?
C5 C6 C7 N3 -176.3(6) . . . . ?
C5 C6 C7 C8 3.2(13) . . . . ?
C6 N2 C12 N3 1.8(6) . . . . ?
C6 N2 C12 C13 -173.0(6) . . . . ?
C6 C7 C8 C9 -179.9(7) . . . . ?
C7 N3 C11 C10 0.9(9) . . . . ?
C7 N3 C12 N2 -2.2(6) . . . . ?
C7 N3 C12 C13 173.2(5) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 C11 0.9(9) . . . . ?
C9 C10 C11 N3 -1.3(9) . . . . ?
C11 N3 C7 C6 179.6(5) . . . . ?
C11 N3 C7 C8 0.0(8) . . . . ?
C11 N3 C12 N2 -179.9(5) . . . . ?
C11 N3 C12 C13 -4.5(9) . . . . ?
C12 N2 C6 C5 175.7(5) . . . . ?
C12 N2 C6 C7 -0.7(6) . . . . ?
C12 N3 C7 C6 1.7(6) . . . . ?
C12 N3 C7 C8 -177.9(5) . . . . ?
C12 N3 C11 C10 178.3(6) . . . . ?
C12 C13 C14 C15 173.9(5) . . . . ?
C12 C13 C14 C19 -4.7(8) . . . . ?
C12 C13 C18 C17 -172.4(5) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C14 C13 C18 C17 2.3(8) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C16 C17 C18 C13 -2.2(8) . . . . ?
C18 C13 C14 C15 -0.7(7) . . . . ?
C18 C13 C14 C19 -179.2(5) . . . . ?
C19 C14 C15 C16 177.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.929
