# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_niazi_mn_c15_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2258876'
loop_
_audit_author_name
_audit_author_address
'Maryam Niazi'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-08-08 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_audit_creation_date             2025-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 Cl N2 Ni, C0.5 H Cl'
_chemical_formula_sum            'C30.50 H24 Cl2 N2 Ni'
_chemical_formula_weight         548.13
_chemical_melting_point          'not measured'
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'
Ni Ni 0.3393 1.1124 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.298(2)
_cell_length_b                   7.6309(5)
_cell_length_c                   22.2564(14)
_cell_angle_alpha                90
_cell_angle_beta                 122.523(2)
_cell_angle_gamma                90
_cell_volume                     4911.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13175
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.160
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8724.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            158153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.803
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation.type           'Mo K\a'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           0.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11558
_reflns_number_total             13175
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         13175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.083
_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)+(0.0477P)²+6.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H31A(0.5) H31B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.70355(2) 0.57812(2) 0.38378(2) 0.00971(3) Uani 1 1 d . . . . .
Cl1 Cl 0.65176(2) 0.39810(3) 0.29062(2) 0.01505(5) Uani 1 1 d . . . . .
N1 N 0.69879(3) 0.49555(11) 0.46228(4) 0.01114(12) Uani 1 1 d . . . . .
N2 N 0.72377(3) 0.71506(11) 0.33193(4) 0.01115(12) Uani 1 1 d . . . . .
C1 C 0.76461(3) 0.58326(12) 0.45234(5) 0.01174(14) Uani 1 1 d . . . . .
C2 C 0.79464(3) 0.62631(13) 0.43080(5) 0.01241(14) Uani 1 1 d . . . . .
C3 C 0.84142(4) 0.58227(14) 0.47505(6) 0.01634(17) Uani 1 1 d . . . . .
H3 H 0.862562 0.608801 0.461183 0.020 Uiso 1 1 calc R U . . .
C4 C 0.85660(4) 0.49884(16) 0.53982(6) 0.01846(18) Uani 1 1 d . . . . .
H4 H 0.888471 0.471086 0.570333 0.022 Uiso 1 1 calc R U . . .
C5 C 0.82607(4) 0.45493(15) 0.56104(6) 0.01619(16) Uani 1 1 d . . . . .
H5 H 0.837057 0.398469 0.605403 0.019 Uiso 1 1 calc R U . . .
C6 C 0.77918(3) 0.49556(13) 0.51586(5) 0.01240(14) Uani 1 1 d . . . . .
C7 C 0.74020(3) 0.45288(12) 0.52267(5) 0.01189(14) Uani 1 1 d . . . . .
C8 C 0.74287(4) 0.38130(14) 0.58221(5) 0.01488(16) Uani 1 1 d . . . . .
H8 H 0.771778 0.347197 0.622725 0.018 Uiso 1 1 calc R U . . .
C9 C 0.70230(4) 0.36094(15) 0.58096(6) 0.01670(17) Uani 1 1 d . . . . .
H9 H 0.702980 0.310656 0.620563 0.020 Uiso 1 1 calc R U . . .
C10 C 0.66071(4) 0.41445(15) 0.52154(6) 0.01657(17) Uani 1 1 d . . . . .
H10 H 0.632945 0.405395 0.521137 0.020 Uiso 1 1 calc R U . . .
C11 C 0.65959(3) 0.48150(13) 0.46240(5) 0.01307(15) Uani 1 1 d . . . . .
C12 C 0.77063(3) 0.71025(12) 0.36115(5) 0.01146(14) Uani 1 1 d . . . . .
C13 C 0.79055(4) 0.78292(13) 0.32665(6) 0.01402(15) Uani 1 1 d . . . . .
H13 H 0.823000 0.776214 0.347257 0.017 Uiso 1 1 calc R U . . .
C14 C 0.76230(4) 0.86542(14) 0.26162(6) 0.01553(16) Uani 1 1 d . . . . .
H14 H 0.774891 0.911418 0.235916 0.019 Uiso 1 1 calc R U . . .
C15 C 0.71528(4) 0.87983(14) 0.23461(6) 0.01478(15) Uani 1 1 d . . . . .
H15 H 0.695713 0.940042 0.191018 0.018 Uiso 1 1 calc R U . . .
C16 C 0.69671(3) 0.80619(13) 0.27127(5) 0.01223(14) Uani 1 1 d . . . . .
C17 C 0.61586(4) 0.54620(17) 0.39690(6) 0.01848(18) Uani 1 1 d . . . . .
H17A H 0.613544 0.491572 0.354747 0.022 Uiso 1 1 calc R U . . .
H17B H 0.618835 0.674205 0.393250 0.022 Uiso 1 1 calc R U . . .
C18 C 0.57112(4) 0.51238(14) 0.39283(5) 0.01469(15) Uani 1 1 d . . . . .
C19 C 0.55479(4) 0.62837(17) 0.42277(7) 0.0207(2) Uani 1 1 d . . . . .
H19 H 0.573496 0.724519 0.450291 0.025 Uiso 1 1 calc R U . . .
C20 C 0.51145(4) 0.60528(19) 0.41291(8) 0.0240(2) Uani 1 1 d . . . . .
H20 H 0.500710 0.685939 0.433375 0.029 Uiso 1 1 calc R U . . .
C21 C 0.48389(4) 0.46465(19) 0.37323(7) 0.0240(2) Uani 1 1 d . . . . .
H21 H 0.453979 0.450245 0.365374 0.029 Uiso 1 1 calc R U . . .
C22 C 0.50042(5) 0.34576(19) 0.34525(8) 0.0274(2) Uani 1 1 d . . . . .
H22 H 0.482150 0.247195 0.319340 0.033 Uiso 1 1 calc R U . . .
C23 C 0.54361(5) 0.36948(17) 0.35479(7) 0.0227(2) Uani 1 1 d . . . . .
H23 H 0.554483 0.287074 0.335086 0.027 Uiso 1 1 calc R U . . .
C24 C 0.64706(4) 0.83591(16) 0.24802(6) 0.01629(17) Uani 1 1 d . . . . .
H24A H 0.645868 0.934166 0.276040 0.020 Uiso 1 1 calc R U . . .
H24B H 0.635607 0.729835 0.259371 0.020 Uiso 1 1 calc R U . . .
C25 C 0.61503(3) 0.87656(14) 0.16989(5) 0.01369(15) Uani 1 1 d . . . . .
C26 C 0.59724(4) 1.04465(15) 0.14708(6) 0.01676(17) Uani 1 1 d . . . . .
H26 H 0.605382 1.135361 0.181078 0.020 Uiso 1 1 calc R U . . .
C27 C 0.56758(4) 1.08051(17) 0.07474(6) 0.0215(2) Uani 1 1 d . . . . .
H27 H 0.555626 1.195501 0.059730 0.026 Uiso 1 1 calc R U . . .
C28 C 0.55541(4) 0.9495(2) 0.02451(6) 0.0220(2) Uani 1 1 d . . . . .
H28 H 0.535304 0.974602 -0.024781 0.026 Uiso 1 1 calc R U . . .
C29 C 0.57277(4) 0.78118(19) 0.04665(6) 0.0218(2) Uani 1 1 d . . . . .
H29 H 0.564311 0.690711 0.012458 0.026 Uiso 1 1 calc R U . . .
C30 C 0.60264(4) 0.74489(16) 0.11908(7) 0.01889(18) Uani 1 1 d . . . . .
H30 H 0.614617 0.629866 0.133925 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.54844(2) 0.91966(6) 0.27093(3) 0.04146(10) Uani 1 1 d . . . . .
C31 C 0.500000 0.7924(3) 0.250000 0.0331(4) Uani 1 2 d S T P . .
H31A H 0.508070 0.715977 0.291060 0.040 Uiso 0.5 1 calc R U P . .
H31B H 0.491931 0.715974 0.208941 0.040 Uiso 0.5 1 calc R U P . .


_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
Ni1 Cl1 2.3197(3) . ?
Ni1 N1 1.9448(8) . ?
Ni1 N2 1.9405(8) . ?
Ni1 C1 1.8110(10) . ?
N1 C7 1.3702(13) . ?
N1 C11 1.3501(13) . ?
N2 C12 1.3725(12) . ?
N2 C16 1.3491(13) . ?
C1 C2 1.3892(14) . ?
C1 C6 1.3916(14) . ?
C2 C3 1.3994(14) . ?
C2 C12 1.4556(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3956(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4012(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3983(14) . ?
C6 C7 1.4607(14) . ?
C7 C8 1.3900(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3854(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3865(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3934(14) . ?
C11 C17 1.5058(15) . ?
C12 C13 1.3886(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.3863(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3950(14) . ?
C16 C24 1.5073(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5100(15) . ?
C18 C19 1.3938(15) . ?
C18 C23 1.3917(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.3921(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3884(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5077(14) . ?
C25 C26 1.3937(15) . ?
C25 C30 1.3971(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3930(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3863(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.3960(18) . ?
C30 H30 0.9500 . ?
Cl2 C31 1.7571(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 Cl1 102.55(3) . . ?
N2 Ni1 Cl1 97.71(3) . . ?
N2 Ni1 N1 159.74(4) . . ?
C1 Ni1 Cl1 138.49(3) . . ?
C1 Ni1 N1 82.39(4) . . ?
C1 Ni1 N2 82.43(4) . . ?
C7 N1 Ni1 114.51(6) . . ?
C11 N1 Ni1 126.30(7) . . ?
C11 N1 C7 119.17(8) . . ?
C12 N2 Ni1 113.94(6) . . ?
C16 N2 Ni1 126.81(7) . . ?
C16 N2 C12 119.22(8) . . ?
C2 C1 Ni1 116.77(7) . . ?
C2 C1 C6 122.44(9) . . ?
C6 C1 Ni1 117.81(7) . . ?
C1 C2 C3 118.86(9) . . ?
C1 C2 C12 111.82(8) . . ?
C3 C2 C12 129.29(9) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.10(10) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.72(10) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.93(10) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 118.89(9) . . ?
C1 C6 C7 111.34(8) . . ?
C5 C6 C7 129.71(9) . . ?
N1 C7 C6 111.65(8) . . ?
N1 C7 C8 122.06(9) . . ?
C8 C7 C6 126.28(9) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.32(10) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.55(9) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.06(10) . . ?
C11 C10 H10 120.0 . . ?
N1 C11 C10 120.62(9) . . ?
N1 C11 C17 116.54(8) . . ?
C10 C11 C17 122.82(9) . . ?
N2 C12 C2 111.36(8) . . ?
N2 C12 C13 121.76(9) . . ?
C13 C12 C2 126.86(9) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.89(9) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.99(9) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.23(10) . . ?
C16 C15 H15 119.9 . . ?
N2 C16 C15 120.55(9) . . ?
N2 C16 C24 117.61(8) . . ?
C15 C16 C24 121.69(9) . . ?
C11 C17 H17A 108.1 . . ?
C11 C17 H17B 108.1 . . ?
C11 C17 C18 116.96(9) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C19 C18 C17 121.29(10) . . ?
C23 C18 C17 120.33(10) . . ?
C23 C18 C19 118.25(10) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.91(11) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.15(12) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.33(11) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.46(12) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.85(11) . . ?
C22 C23 H23 119.6 . . ?
C16 C24 H24A 108.6 . . ?
C16 C24 H24B 108.6 . . ?
C16 C24 C25 114.53(8) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C26 C25 C24 120.95(10) . . ?
C26 C25 C30 118.94(10) . . ?
C30 C25 C24 120.10(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.42(11) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.43(11) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.65(11) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.08(11) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.46(11) . . ?
C29 C30 H30 119.8 . . ?
Cl2 C31 Cl2 112.92(12) . 2_655 ?
Cl2 C31 H31A 109.0 2_655 . ?
Cl2 C31 H31A 109.0 . . ?
Cl2 C31 H31B 109.0 . . ?
Cl2 C31 H31B 109.0 2_655 . ?
H31A C31 H31B 107.8 . . ?

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
Ni1 N1 C7 C6 5.35(10) . . . . ?
Ni1 N1 C7 C8 -175.86(8) . . . . ?
Ni1 N1 C11 C10 177.78(8) . . . . ?
Ni1 N1 C11 C17 -3.88(13) . . . . ?
Ni1 N2 C12 C2 -9.43(10) . . . . ?
Ni1 N2 C12 C13 172.14(8) . . . . ?
Ni1 N2 C16 C15 -171.44(8) . . . . ?
Ni1 N2 C16 C24 12.88(13) . . . . ?
Ni1 C1 C2 C3 -161.01(8) . . . . ?
Ni1 C1 C2 C12 17.36(11) . . . . ?
Ni1 C1 C6 C5 162.30(8) . . . . ?
Ni1 C1 C6 C7 -15.13(11) . . . . ?
Cl1 Ni1 C1 C2 75.10(9) . . . . ?
Cl1 Ni1 C1 C6 -85.89(9) . . . . ?
N1 Ni1 C1 C2 175.46(8) . . . . ?
N1 Ni1 C1 C6 14.47(8) . . . . ?
N1 C7 C8 C9 -3.13(15) . . . . ?
N1 C11 C17 C18 173.20(10) . . . . ?
N2 Ni1 C1 C2 -18.00(8) . . . . ?
N2 Ni1 C1 C6 -178.99(8) . . . . ?
N2 C12 C13 C14 1.29(15) . . . . ?
N2 C16 C24 C25 -158.58(9) . . . . ?
C1 C2 C3 C4 -0.90(16) . . . . ?
C1 C2 C12 N2 -4.17(12) . . . . ?
C1 C2 C12 C13 174.15(10) . . . . ?
C1 C6 C7 N1 5.44(12) . . . . ?
C1 C6 C7 C8 -173.28(10) . . . . ?
C2 C1 C6 C5 2.46(15) . . . . ?
C2 C1 C6 C7 -174.97(9) . . . . ?
C2 C3 C4 C5 1.29(18) . . . . ?
C2 C12 C13 C14 -176.87(10) . . . . ?
C3 C2 C12 N2 173.99(10) . . . . ?
C3 C2 C12 C13 -7.69(17) . . . . ?
C3 C4 C5 C6 0.19(18) . . . . ?
C4 C5 C6 C1 -2.02(16) . . . . ?
C4 C5 C6 C7 174.86(10) . . . . ?
C5 C6 C7 N1 -171.62(10) . . . . ?
C5 C6 C7 C8 9.65(17) . . . . ?
C6 C1 C2 C3 -0.97(15) . . . . ?
C6 C1 C2 C12 177.40(9) . . . . ?
C6 C7 C8 C9 175.47(10) . . . . ?
C7 N1 C11 C10 -3.87(15) . . . . ?
C7 N1 C11 C17 174.47(9) . . . . ?
C7 C8 C9 C10 -1.02(16) . . . . ?
C8 C9 C10 C11 2.63(17) . . . . ?
C9 C10 C11 N1 -0.17(16) . . . . ?
C9 C10 C11 C17 -178.41(11) . . . . ?
C10 C11 C17 C18 -8.49(17) . . . . ?
C11 N1 C7 C6 -173.18(9) . . . . ?
C11 N1 C7 C8 5.60(14) . . . . ?
C11 C17 C18 C19 86.77(14) . . . . ?
C11 C17 C18 C23 -97.44(14) . . . . ?
C12 N2 C16 C15 6.49(14) . . . . ?
C12 N2 C16 C24 -169.19(9) . . . . ?
C12 C2 C3 C4 -178.95(11) . . . . ?
C12 C13 C14 C15 2.91(16) . . . . ?
C13 C14 C15 C16 -2.45(16) . . . . ?
C14 C15 C16 N2 -2.33(16) . . . . ?
C14 C15 C16 C24 173.17(10) . . . . ?
C15 C16 C24 C25 25.79(15) . . . . ?
C16 N2 C12 C2 172.37(9) . . . . ?
C16 N2 C12 C13 -6.05(14) . . . . ?
C16 C24 C25 C26 -108.12(12) . . . . ?
C16 C24 C25 C30 72.04(13) . . . . ?
C17 C18 C19 C20 173.76(12) . . . . ?
C17 C18 C23 C22 -174.17(12) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C18 C23 C22 1.75(19) . . . . ?
C19 C20 C21 C22 1.6(2) . . . . ?
C20 C21 C22 C23 -2.0(2) . . . . ?
C21 C22 C23 C18 0.3(2) . . . . ?
C23 C18 C19 C20 -2.12(19) . . . . ?
C24 C25 C26 C27 -179.85(10) . . . . ?
C24 C25 C30 C29 179.61(10) . . . . ?
C25 C26 C27 C28 -0.03(18) . . . . ?
C26 C25 C30 C29 -0.23(16) . . . . ?
C26 C27 C28 C29 0.32(19) . . . . ?
C27 C28 C29 C30 -0.56(18) . . . . ?
C28 C29 C30 C25 0.52(17) . . . . ?
C30 C25 C26 C27 -0.02(16) . . . . ?

_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_[Pd(NCN-Bn)Cl]
_database_code_depnum_ccdc_archive 'CCDC 2271328'
loop_
_audit_author_name
_audit_author_address
'Maryam Niazi'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-08-20 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 Cl N2 Pd'
_chemical_formula_weight         553.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9694(4)
_cell_length_b                   10.2495(4)
_cell_length_c                   14.5659(6)
_cell_angle_alpha                95.205(2)
_cell_angle_beta                 107.440(2)
_cell_angle_gamma                112.952(2)
_cell_volume                     1143.06(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.372
_cell_measurement_theta_max      30.526

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0694 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.9284.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17848
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4626
_reflns_number_gt                4255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX5 (Bruker)'
_computing_cell_refinement       'APEX5 (Bruker)'
_computing_data_reduction        'APEX5 (Bruker)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+1.8422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4626
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.74819(2) 0.06938(2) 0.84117(2) 0.00948(6) Uani 1 1 d . . . . .
Cl1 Cl 0.76120(7) 0.28959(6) 0.93777(4) 0.01317(12) Uani 1 1 d . . . . .
N1 N 1.0088(2) 0.1028(2) 0.88449(14) 0.0117(4) Uani 1 1 d . . . . .
C2 C 0.5476(3) -0.2369(3) 0.79838(17) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.7165(3) -0.1275(2) 0.82602(17) 0.0117(5) Uani 1 1 d . . . . .
N2 N 0.4779(2) -0.0417(2) 0.76504(14) 0.0109(4) Uani 1 1 d . . . . .
C3 C 0.5248(3) -0.3782(3) 0.80671(17) 0.0148(5) Uani 1 1 d . . . . .
H3 H 0.411073 -0.455020 0.787826 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6694(3) -0.4053(3) 0.84270(18) 0.0158(5) Uani 1 1 d . . . . .
H4 H 0.653217 -0.501259 0.847709 0.019 Uiso 1 1 calc R U . . .
C5 C 0.8376(3) -0.2942(3) 0.87158(17) 0.0138(5) Uani 1 1 d . . . . .
H5 H 0.935049 -0.314417 0.896438 0.017 Uiso 1 1 calc R U . . .
C6 C 0.8621(3) -0.1529(3) 0.86373(16) 0.0124(5) Uani 1 1 d . . . . .
C7 C 1.0281(3) -0.0226(3) 0.89271(16) 0.0109(5) Uani 1 1 d . . . . .
C8 C 1.1903(3) -0.0221(3) 0.92330(17) 0.0147(5) Uani 1 1 d . . . . .
H8 H 1.200832 -0.109752 0.930238 0.018 Uiso 1 1 calc R U . . .
C9 C 1.3366(3) 0.1076(3) 0.94360(17) 0.0167(5) Uani 1 1 d . . . . .
H9 H 1.449263 0.111014 0.966209 0.020 Uiso 1 1 calc R U . . .
C10 C 1.3160(3) 0.2320(3) 0.93046(17) 0.0145(5) Uani 1 1 d . . . . .
H10 H 1.415025 0.321023 0.941462 0.017 Uiso 1 1 calc R U . . .
C11 C 1.1515(3) 0.2282(3) 0.90120(17) 0.0130(5) Uani 1 1 d . . . . .
C12 C 0.4125(3) -0.1883(3) 0.76203(17) 0.0129(5) Uani 1 1 d . . . . .
C13 C 0.2352(3) -0.2774(3) 0.72267(19) 0.0175(5) Uani 1 1 d . . . . .
H13 H 0.191571 -0.378075 0.722605 0.021 Uiso 1 1 calc R U . . .
C14 C 0.1225(3) -0.2182(3) 0.68344(19) 0.0183(5) Uani 1 1 d . . . . .
H14 H 0.000288 -0.276799 0.658685 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1895(3) -0.0732(3) 0.68068(18) 0.0172(5) Uani 1 1 d . . . . .
H15 H 0.113527 -0.032417 0.651284 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3687(3) 0.0137(3) 0.72096(17) 0.0129(5) Uani 1 1 d . . . . .
C17 C 1.1264(3) 0.3620(3) 0.88439(18) 0.0143(5) Uani 1 1 d . . . . .
H17A H 1.241784 0.447029 0.906904 0.017 Uiso 1 1 calc R U . . .
H17B H 1.062594 0.379656 0.925263 0.017 Uiso 1 1 calc R U . . .
C18 C 1.0271(3) 0.3503(3) 0.77668(18) 0.0144(5) Uani 1 1 d . . . . .
C19 C 0.9121(3) 0.4129(3) 0.7544(2) 0.0203(5) Uani 1 1 d . . . . .
H19 H 0.893092 0.459056 0.806372 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8515(4) 0.3426(3) 0.5806(2) 0.0277(6) Uani 1 1 d . . . . .
H21 H 0.791555 0.339906 0.513958 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9662(4) 0.2801(3) 0.6013(2) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.985876 0.235224 0.549074 0.031 Uiso 1 1 calc R U . . .
C23 C 1.0526(3) 0.2834(3) 0.69933(19) 0.0195(5) Uani 1 1 d . . . . .
H23 H 1.129856 0.239339 0.713323 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4447(3) 0.1691(3) 0.71250(17) 0.0145(5) Uani 1 1 d . . . . .
H24A H 0.573116 0.209897 0.740379 0.017 Uiso 1 1 calc R U . . .
H24B H 0.409864 0.226533 0.752888 0.017 Uiso 1 1 calc R U . . .
C25 C 0.3886(3) 0.1869(3) 0.60713(17) 0.0131(5) Uani 1 1 d . . . . .
C26 C 0.3666(3) 0.0873(3) 0.52737(19) 0.0195(5) Uani 1 1 d . . . . .
H26 H 0.378091 0.000859 0.537554 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3281(4) 0.1120(3) 0.43296(19) 0.0233(6) Uani 1 1 d . . . . .
H27 H 0.313171 0.042588 0.379000 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3115(3) 0.2376(3) 0.41716(19) 0.0224(6) Uani 1 1 d . . . . .
H28 H 0.286456 0.255187 0.352612 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3315(3) 0.3371(3) 0.49552(19) 0.0198(5) Uani 1 1 d . . . . .
H29 H 0.319455 0.423133 0.484923 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3691(3) 0.3118(3) 0.59003(18) 0.0166(5) Uani 1 1 d . . . . .
H30 H 0.381728 0.380478 0.643567 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8248(3) 0.4085(3) 0.6569(2) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.746183 0.451310 0.642658 0.031 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
Pd1 C1 1.907(2) . ?
Pd1 N2 2.1000(19) . ?
Pd1 N1 2.1049(19) . ?
Pd1 Cl1 2.4915(6) . ?
N1 C11 1.350(3) . ?
N1 C7 1.373(3) . ?
C2 C1 1.394(3) . ?
C2 C3 1.403(3) . ?
C2 C12 1.460(3) . ?
C1 C6 1.391(3) . ?
N2 C16 1.348(3) . ?
N2 C12 1.374(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C17 1.503(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C24 1.503(3) . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.388(4) . ?
C18 C19 1.391(3) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C21 C20 1.378(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.386(4) . ?
C25 C30 1.392(3) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C20 H20 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
C1 Pd1 N2 79.69(9) . . ?
C1 Pd1 N1 79.75(9) . . ?
N2 Pd1 N1 156.68(8) . . ?
C1 Pd1 Cl1 150.29(7) . . ?
N2 Pd1 Cl1 98.73(5) . . ?
N1 Pd1 Cl1 104.58(6) . . ?
C11 N1 C7 118.7(2) . . ?
C11 N1 Pd1 127.99(16) . . ?
C7 N1 Pd1 113.29(15) . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 C12 114.1(2) . . ?
C3 C2 C12 127.5(2) . . ?
C6 C1 C2 122.3(2) . . ?
C6 C1 Pd1 118.38(18) . . ?
C2 C1 Pd1 117.69(17) . . ?
C16 N2 C12 119.2(2) . . ?
C16 N2 Pd1 127.95(16) . . ?
C12 N2 Pd1 112.80(15) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 C7 114.1(2) . . ?
C5 C6 C7 127.2(2) . . ?
N1 C7 C8 121.9(2) . . ?
N1 C7 C6 113.2(2) . . ?
C8 C7 C6 124.9(2) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N1 C11 C10 120.8(2) . . ?
N1 C11 C17 118.0(2) . . ?
C10 C11 C17 121.2(2) . . ?
N2 C12 C13 121.2(2) . . ?
N2 C12 C2 113.2(2) . . ?
C13 C12 C2 125.5(2) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N2 C16 C15 120.7(2) . . ?
N2 C16 C24 118.5(2) . . ?
C15 C16 C24 120.8(2) . . ?
C11 C17 C18 113.4(2) . . ?
C11 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C11 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C23 C18 C19 118.5(2) . . ?
C23 C18 C17 121.9(2) . . ?
C19 C18 C17 119.5(2) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.9(2) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C16 C24 C25 113.8(2) . . ?
C16 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C16 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 C24 122.2(2) . . ?
C30 C25 C24 119.2(2) . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?

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
C3 C2 C1 C6 -1.7(3) . . . . ?
C12 C2 C1 C6 179.1(2) . . . . ?
C3 C2 C1 Pd1 -166.99(17) . . . . ?
C12 C2 C1 Pd1 13.8(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C12 C2 C3 C4 179.7(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
Pd1 C1 C6 C5 166.95(17) . . . . ?
C2 C1 C6 C7 -177.3(2) . . . . ?
Pd1 C1 C6 C7 -12.1(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 C7 178.3(2) . . . . ?
C11 N1 C7 C8 3.9(3) . . . . ?
Pd1 N1 C7 C8 -178.02(17) . . . . ?
C11 N1 C7 C6 -174.59(19) . . . . ?
Pd1 N1 C7 C6 3.4(2) . . . . ?
C1 C6 C7 N1 4.9(3) . . . . ?
C5 C6 C7 N1 -174.1(2) . . . . ?
C1 C6 C7 C8 -173.6(2) . . . . ?
C5 C6 C7 C8 7.4(4) . . . . ?
N1 C7 C8 C9 -1.8(3) . . . . ?
C6 C7 C8 C9 176.6(2) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 2.6(4) . . . . ?
C7 N1 C11 C10 -2.8(3) . . . . ?
Pd1 N1 C11 C10 179.48(16) . . . . ?
C7 N1 C11 C17 175.46(19) . . . . ?
Pd1 N1 C11 C17 -2.3(3) . . . . ?
C9 C10 C11 N1 -0.4(4) . . . . ?
C9 C10 C11 C17 -178.7(2) . . . . ?
C16 N2 C12 C13 -6.0(3) . . . . ?
Pd1 N2 C12 C13 174.29(18) . . . . ?
C16 N2 C12 C2 170.7(2) . . . . ?
Pd1 N2 C12 C2 -9.0(2) . . . . ?
C1 C2 C12 N2 -2.1(3) . . . . ?
C3 C2 C12 N2 178.8(2) . . . . ?
C1 C2 C12 C13 174.5(2) . . . . ?
C3 C2 C12 C13 -4.7(4) . . . . ?
N2 C12 C13 C14 1.6(4) . . . . ?
C2 C12 C13 C14 -174.6(2) . . . . ?
C12 C13 C14 C15 2.7(4) . . . . ?
C13 C14 C15 C16 -2.7(4) . . . . ?
C12 N2 C16 C15 5.9(3) . . . . ?
Pd1 N2 C16 C15 -174.40(17) . . . . ?
C12 N2 C16 C24 -171.6(2) . . . . ?
Pd1 N2 C16 C24 8.1(3) . . . . ?
C14 C15 C16 N2 -1.6(4) . . . . ?
C14 C15 C16 C24 175.8(2) . . . . ?
N1 C11 C17 C18 -65.2(3) . . . . ?
C10 C11 C17 C18 113.1(2) . . . . ?
C11 C17 C18 C23 -38.7(3) . . . . ?
C11 C17 C18 C19 143.8(2) . . . . ?
C23 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C19 C20 177.6(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C19 C18 C23 C22 0.6(4) . . . . ?
C17 C18 C23 C22 -176.9(2) . . . . ?
C21 C22 C23 C18 -0.9(4) . . . . ?
N2 C16 C24 C25 123.6(2) . . . . ?
C15 C16 C24 C25 -53.9(3) . . . . ?
C16 C24 C25 C26 -37.1(3) . . . . ?
C16 C24 C25 C30 147.1(2) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
C24 C25 C26 C27 -175.1(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C25 0.5(4) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
C24 C25 C30 C29 174.8(2) . . . . ?
C22 C21 C20 C19 0.0(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.081



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_niazi_mn_cl3_vi_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2307143'
loop_
_audit_author_name
_audit_author_address
'Maryam Niazi'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-08-20 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 Cl N2 Pt'
_chemical_formula_weight         642.04

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9466(4)
_cell_length_b                   10.2921(5)
_cell_length_c                   14.5835(7)
_cell_angle_alpha                95.206(2)
_cell_angle_beta                 107.337(2)
_cell_angle_gamma                113.192(2)
_cell_volume                     1144.63(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.602
_cell_measurement_theta_max      30.535

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.269
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            41583
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6946
_reflns_number_gt                6527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0044P)²+1.4330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6946
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0414
_refine_ls_wR_factor_gt          0.0401
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.75006(2) 0.06965(2) 0.84085(2) 0.00906(3) Uani 1 1 d . . . . .
Cl1 Cl 0.76437(7) 0.28934(6) 0.93437(4) 0.01276(10) Uani 1 1 d . . . . .
N1 N 0.4826(2) -0.0379(2) 0.76843(14) 0.0115(4) Uani 1 1 d . . . . .
N2 N 1.0086(2) 0.1057(2) 0.88591(14) 0.0117(4) Uani 1 1 d . . . . .
C1 C 0.7189(3) -0.1264(2) 0.82401(16) 0.0109(4) Uani 1 1 d . . . . .
C2 C 0.5492(3) -0.2366(2) 0.79667(16) 0.0116(4) Uani 1 1 d . . . . .
C3 C 0.5255(3) -0.3767(3) 0.80487(17) 0.0146(5) Uani 1 1 d . . . . .
H3 H 0.411104 -0.453242 0.786216 0.023(8) Uiso 1 1 calc R . . . .
C4 C 0.6704(3) -0.4041(3) 0.84051(18) 0.0160(5) Uani 1 1 d . . . . .
H4 H 0.653660 -0.500124 0.844591 0.016(7) Uiso 1 1 calc R . . . .
C5 C 0.8405(3) -0.2921(3) 0.87046(17) 0.0140(5) Uani 1 1 d . . . . .
H5 H 0.938348 -0.311623 0.895952 0.017(7) Uiso 1 1 calc R . . . .
C6 C 0.8645(3) -0.1520(3) 0.86245(16) 0.0124(4) Uani 1 1 d . . . . .
C7 C 1.0296(3) -0.0192(3) 0.89327(16) 0.0118(4) Uani 1 1 d . . . . .
C8 C 1.1934(3) -0.0166(3) 0.92433(17) 0.0150(5) Uani 1 1 d . . . . .
H8 H 1.204691 -0.103568 0.931097 0.008(6) Uiso 1 1 calc R . . . .
C9 C 1.3400(3) 0.1134(3) 0.94535(17) 0.0169(5) Uani 1 1 d . . . . .
H9 H 1.453569 0.118048 0.968565 0.021(8) Uiso 1 1 calc R . . . .
C10 C 1.3175(3) 0.2367(3) 0.93175(17) 0.0159(5) Uani 1 1 d . . . . .
H10 H 1.416423 0.325994 0.942634 0.022(8) Uiso 1 1 calc R . . . .
C11 C 1.1525(3) 0.2320(3) 0.90244(17) 0.0138(5) Uani 1 1 d . . . . .
C12 C 0.4154(3) -0.1856(3) 0.76272(17) 0.0124(4) Uani 1 1 d . . . . .
C13 C 0.2370(3) -0.2741(3) 0.72318(18) 0.0162(5) Uani 1 1 d . . . . .
H13 H 0.192245 -0.374861 0.722129 0.021(8) Uiso 1 1 calc R . . . .
C14 C 0.1248(3) -0.2140(3) 0.68524(19) 0.0179(5) Uani 1 1 d . . . . .
H14 H 0.001930 -0.272094 0.660830 0.025(8) Uiso 1 1 calc R . . . .
C15 C 0.1932(3) -0.0692(3) 0.68326(18) 0.0164(5) Uani 1 1 d . . . . .
H15 H 0.117377 -0.028383 0.653992 0.017(7) Uiso 1 1 calc R . . . .
C16 C 0.3729(3) 0.0177(3) 0.72396(16) 0.0126(4) Uani 1 1 d . . . . .
C17 C 1.1275(3) 0.3651(3) 0.88447(18) 0.0146(5) Uani 1 1 d . . . . .
H17A H 1.243429 0.450186 0.906951 0.023(8) Uiso 1 1 calc R . . . .
H17B H 1.062973 0.383126 0.924813 0.024(8) Uiso 1 1 calc R . . . .
C18 C 1.0288(3) 0.3525(3) 0.77674(18) 0.0149(5) Uani 1 1 d . . . . .
C19 C 1.0531(3) 0.2840(3) 0.69969(19) 0.0195(5) Uani 1 1 d . . . . .
H19 H 1.130204 0.239922 0.714022 0.033(9) Uiso 1 1 calc R . . . .
C20 C 0.9665(4) 0.2790(3) 0.6020(2) 0.0268(6) Uani 1 1 d . . . . .
H20 H 0.984569 0.231663 0.550154 0.037(10) Uiso 1 1 calc R . . . .
C21 C 0.8538(4) 0.3430(3) 0.5801(2) 0.0268(6) Uani 1 1 d . . . . .
H21 H 0.794420 0.340006 0.513406 0.028(9) Uiso 1 1 calc R . . . .
C22 C 0.8287(4) 0.4110(3) 0.6563(2) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.751019 0.454548 0.641755 0.031(9) Uiso 1 1 calc R . . . .
C23 C 0.9157(3) 0.4165(3) 0.7538(2) 0.0212(5) Uani 1 1 d . . . . .
H23 H 0.897911 0.464403 0.805467 0.030(9) Uiso 1 1 calc R . . . .
C24 C 0.4495(3) 0.1720(3) 0.71398(17) 0.0138(4) Uani 1 1 d . . . . .
H24A H 0.578441 0.212268 0.740610 0.016(7) Uiso 1 1 calc R . . . .
H24B H 0.416725 0.230599 0.754659 0.021(8) Uiso 1 1 calc R . . . .
C25 C 0.3906(3) 0.1875(3) 0.60852(17) 0.0128(4) Uani 1 1 d . . . . .
C26 C 0.3677(3) 0.0872(3) 0.52925(18) 0.0186(5) Uani 1 1 d . . . . .
H26 H 0.379516 0.001496 0.539873 0.027(8) Uiso 1 1 calc R . . . .
C27 C 0.3275(4) 0.1104(3) 0.4343(2) 0.0234(6) Uani 1 1 d . . . . .
H27 H 0.311503 0.040551 0.380511 0.036(9) Uiso 1 1 calc R . . . .
C28 C 0.3107(3) 0.2355(3) 0.41809(19) 0.0228(6) Uani 1 1 d . . . . .
H28 H 0.285170 0.252429 0.353498 0.040(10) Uiso 1 1 calc R . . . .
C29 C 0.3312(3) 0.3350(3) 0.49604(19) 0.0203(5) Uani 1 1 d . . . . .
H29 H 0.318250 0.420209 0.485005 0.029(9) Uiso 1 1 calc R . . . .
C30 C 0.3710(3) 0.3116(3) 0.59120(18) 0.0164(5) Uani 1 1 d . . . . .
H30 H 0.384739 0.380901 0.644580 0.026(8) 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 C1 1.907(2) . ?
Pt1 N1 2.0648(19) . ?
Pt1 N2 2.072(2) . ?
Pt1 Cl1 2.4692(6) . ?
N1 C16 1.357(3) . ?
N1 C12 1.381(3) . ?
N2 C11 1.358(3) . ?
N2 C7 1.379(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.395(3) . ?
C2 C12 1.464(3) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.468(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C17 1.506(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C24 1.502(3) . ?
C17 C18 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.389(4) . ?
C18 C23 1.390(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.515(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.385(3) . ?
C25 C30 1.391(3) . ?
C26 C27 1.391(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 H30 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
C1 Pt1 N1 80.41(9) . . ?
C1 Pt1 N2 80.13(9) . . ?
N1 Pt1 N2 158.61(8) . . ?
C1 Pt1 Cl1 152.09(7) . . ?
N1 Pt1 Cl1 97.86(6) . . ?
N2 Pt1 Cl1 103.49(6) . . ?
C16 N1 C12 118.9(2) . . ?
C16 N1 Pt1 128.10(16) . . ?
C12 N1 Pt1 112.96(15) . . ?
C11 N2 C7 118.3(2) . . ?
C11 N2 Pt1 128.22(17) . . ?
C7 N2 Pt1 113.38(15) . . ?
C6 C1 C2 121.7(2) . . ?
C6 C1 Pt1 118.69(17) . . ?
C2 C1 Pt1 117.65(17) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C12 128.0(2) . . ?
C1 C2 C12 113.1(2) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 128.0(2) . . ?
C1 C6 C7 112.7(2) . . ?
N2 C7 C8 121.8(2) . . ?
N2 C7 C6 113.8(2) . . ?
C8 C7 C6 124.3(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.4(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N2 C11 C10 120.8(2) . . ?
N2 C11 C17 118.2(2) . . ?
C10 C11 C17 121.0(2) . . ?
N1 C12 C13 121.2(2) . . ?
N1 C12 C2 113.68(19) . . ?
C13 C12 C2 125.0(2) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N1 C16 C15 120.6(2) . . ?
N1 C16 C24 118.8(2) . . ?
C15 C16 C24 120.6(2) . . ?
C11 C17 C18 113.5(2) . . ?
C11 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C11 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C23 118.4(2) . . ?
C19 C18 C17 122.2(2) . . ?
C23 C18 C17 119.4(2) . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C16 C24 C25 113.8(2) . . ?
C16 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C16 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 118.7(2) . . ?
C26 C25 C24 122.2(2) . . ?
C30 C25 C24 119.0(2) . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.3(3) . . . . ?
Pt1 C1 C2 C3 -166.00(17) . . . . ?
C6 C1 C2 C12 177.1(2) . . . . ?
Pt1 C1 C2 C12 13.5(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C12 C2 C3 C4 -179.0(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C7 177.1(2) . . . . ?
C2 C1 C6 C5 2.4(3) . . . . ?
Pt1 C1 C6 C5 165.91(17) . . . . ?
C2 C1 C6 C7 -175.6(2) . . . . ?
Pt1 C1 C6 C7 -12.1(3) . . . . ?
C11 N2 C7 C8 5.1(3) . . . . ?
Pt1 N2 C7 C8 -178.65(17) . . . . ?
C11 N2 C7 C6 -173.00(19) . . . . ?
Pt1 N2 C7 C6 3.2(2) . . . . ?
C5 C6 C7 N2 -172.8(2) . . . . ?
C1 C6 C7 N2 5.0(3) . . . . ?
C5 C6 C7 C8 9.2(4) . . . . ?
C1 C6 C7 C8 -173.1(2) . . . . ?
N2 C7 C8 C9 -2.3(3) . . . . ?
C6 C7 C8 C9 175.6(2) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C11 3.2(4) . . . . ?
C7 N2 C11 C10 -3.8(3) . . . . ?
Pt1 N2 C11 C10 -179.37(16) . . . . ?
C7 N2 C11 C17 174.0(2) . . . . ?
Pt1 N2 C11 C17 -1.6(3) . . . . ?
C9 C10 C11 N2 -0.3(4) . . . . ?
C9 C10 C11 C17 -178.0(2) . . . . ?
C16 N1 C12 C13 -7.8(3) . . . . ?
Pt1 N1 C12 C13 175.22(18) . . . . ?
C16 N1 C12 C2 169.0(2) . . . . ?
Pt1 N1 C12 C2 -7.9(2) . . . . ?
C3 C2 C12 N1 176.7(2) . . . . ?
C1 C2 C12 N1 -2.7(3) . . . . ?
C3 C2 C12 C13 -6.6(4) . . . . ?
C1 C2 C12 C13 174.0(2) . . . . ?
N1 C12 C13 C14 2.6(4) . . . . ?
C2 C12 C13 C14 -173.9(2) . . . . ?
C12 C13 C14 C15 3.1(4) . . . . ?
C13 C14 C15 C16 -3.5(4) . . . . ?
C12 N1 C16 C15 7.4(3) . . . . ?
Pt1 N1 C16 C15 -176.17(17) . . . . ?
C12 N1 C16 C24 -168.9(2) . . . . ?
Pt1 N1 C16 C24 7.5(3) . . . . ?
C14 C15 C16 N1 -1.8(4) . . . . ?
C14 C15 C16 C24 174.4(2) . . . . ?
N2 C11 C17 C18 -65.1(3) . . . . ?
C10 C11 C17 C18 112.6(2) . . . . ?
C11 C17 C18 C19 -38.0(3) . . . . ?
C11 C17 C18 C23 144.8(2) . . . . ?
C23 C18 C19 C20 -0.2(4) . . . . ?
C17 C18 C19 C20 -177.4(2) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C18 -0.5(4) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
C17 C18 C23 C22 177.7(2) . . . . ?
N1 C16 C24 C25 124.1(2) . . . . ?
C15 C16 C24 C25 -52.2(3) . . . . ?
C16 C24 C25 C26 -38.0(3) . . . . ?
C16 C24 C25 C30 146.7(2) . . . . ?
C30 C25 C26 C27 0.6(4) . . . . ?
C24 C25 C26 C27 -174.7(2) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
C24 C25 C30 C29 174.6(2) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.131



