#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:31:07 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716173
loop_
_publ_author_name
'Forooghi, Kimia'
'Amiri Rudbari, Hadi'
'Stagno, Claudio'
'Iraci, Nunzio'
'Cuevas-Vicario, José V'
'Kordestani, Nazanin'
'Schirmeister, Tanja'
'Efferth, Thomas'
'Omer, Ejlal A.'
'Moini, Nakisa'
'Aryaeifar, Mahnaz'
'Blacque, Olivier'
'Azadbakht, Reza'
'Micale, Nicola'
_publ_section_title
;
 Structural features and antiproliferative activity of Pd(II) complexes
 with halogenated ligands: a comparative study between Schiff base and
 reduced Schiff base complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10571
_journal_page_last               10591
_journal_paper_doi               10.1039/d4dt00132j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H14 Br Cl3 N2 O Pd, C2 H3 N'
_chemical_formula_sum            'C16 H17 Br Cl3 N3 O Pd'
_chemical_formula_weight         559.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-08-28 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                114.694(2)
_cell_angle_beta                 98.595(2)
_cell_angle_gamma                96.125(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6207(2)
_cell_length_b                   10.6773(2)
_cell_length_c                   11.9875(3)
_cell_measurement_reflns_used    17907
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      33.3210
_cell_measurement_theta_min      3.2200
_cell_volume                     973.51(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  64.00   0.50    1.40    --   10.95  57.00  60.00  138
  2  ω     -5.00  84.00   0.50    1.40    --   10.95  57.00 -60.00  178
  3  ω     -3.00  90.00   0.50    1.40    --   10.95  38.00-180.00  186
  4  ω    -43.00  14.00   0.50    1.40    --  -11.88  94.00  43.13  114
  5  ω    -28.00  61.00   0.50    1.40    --  -11.88  57.00  30.00  178
  6  ω    -35.00  62.00   0.50    1.40    --  -11.88  77.00-150.00  194
  7  ω    -90.00   4.00   0.50    1.40    --  -11.88 -38.00-120.00  188
  8  ω    -23.00  22.00   0.50    1.40    --  -11.88 -99.00-150.00   90
  9  ω    -23.00  22.00   0.50    1.40    --  -11.88 -99.00 -60.00   90
 10  ω    -23.00  22.00   0.50    1.40    --  -11.88 -99.00 150.00   90
 11  ω     11.00  59.00   0.50    1.40    --   10.95-124.00   7.00   96
 12  ω     14.00  62.00   0.50    1.40    --   10.95-129.00  41.58   96
 13  ω     39.00  90.00   0.50    1.40    --   10.95-178.00 -90.00  102
 14  ω     24.00  73.00   0.50    1.40    --   10.95-147.00-158.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0678443000
_diffrn_orient_matrix_UB_12      -0.0465801000
_diffrn_orient_matrix_UB_13      -0.0455443000
_diffrn_orient_matrix_UB_21      0.0418933000
_diffrn_orient_matrix_UB_22      -0.0077163000
_diffrn_orient_matrix_UB_23      -0.0484157000
_diffrn_orient_matrix_UB_31      0.0286542000
_diffrn_orient_matrix_UB_32      -0.0575614000
_diffrn_orient_matrix_UB_33      0.0052986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.150
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0244P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5362
_reflns_number_total             5955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00132j2.cif
_cod_data_source_block           hadi0402
_cod_depositor_comments
'Adding full bibliography for 7716171--7716173.cif.'
_cod_database_code               7716173
_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.
;
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.458
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 N3A-C16A = N3B-C16B
 1.15 with sigma of 0.003
 C16B-C15 = C16A-C15
 1.45 with sigma of 0.003
 O1-H1A
 0.82 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim C16A \\sim N3A \\sim C16B \\sim N3B: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 3A
4. Others
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(N3B)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(N3A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C14(H14)
5.c Idealised Me refined as rotating group:
 C15(H15D,H15E,H15F), C15(H15A,H15B,H15C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.90606(3) 1.09964(2) 0.81116(2) 0.02914(5) Uani 1 1 d . . . . .
C1 C 0.6077(2) 0.2161(2) 0.03732(17) 0.0224(4) Uani 1 1 d . . . . .
H1 H 0.690104 0.207753 -0.008432 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4567(2) 0.1384(2) -0.02550(19) 0.0288(4) Uani 1 1 d . . . . .
H2 H 0.435794 0.077819 -0.112990 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3366(2) 0.1497(2) 0.0405(2) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.232562 0.094981 -0.000073 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3708(2) 0.2424(2) 0.1668(2) 0.0266(4) Uani 1 1 d . . . . .
H4 H 0.289038 0.253624 0.213352 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5244(2) 0.31922(18) 0.22573(17) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.5622(2) 0.42421(18) 0.36057(17) 0.0205(3) Uani 1 1 d . . . . .
H6A H 0.636114 0.391911 0.409945 0.025 Uiso 1 1 calc R U . . .
H6B H 0.462719 0.430986 0.392915 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6380(2) 0.56852(18) 0.37857(19) 0.0216(4) Uani 1 1 d . . . . .
H7A H 0.579841 0.589568 0.312683 0.026 Uiso 1 1 calc R U . . .
H7B H 0.628146 0.640135 0.461243 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8680(2) 0.69702(18) 0.34690(18) 0.0212(4) Uani 1 1 d . . . . .
H8A H 0.823347 0.673463 0.257983 0.025 Uiso 1 1 calc R U . . .
H8B H 0.985678 0.709382 0.358568 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8250(2) 0.83443(17) 0.42990(17) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.8778(2) 0.89359(18) 0.56049(17) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.8374(2) 1.02064(18) 0.63440(17) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.7462(2) 1.09036(19) 0.58189(19) 0.0233(4) Uani 1 1 d . . . . .
H12 H 0.719286 1.177026 0.633344 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6962(2) 1.02974(19) 0.45280(19) 0.0230(4) Uani 1 1 d . . . . .
C14 C 0.7337(2) 0.90292(19) 0.37653(18) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.697024 0.862972 0.287922 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 0.95437(5) 0.19135(4) 0.13322(4) 0.02214(9) Uani 1 1 d . . . . .
Cl2 Cl 1.13155(5) 0.49510(5) 0.36480(4) 0.02449(9) Uani 1 1 d . . . . .
Cl3 Cl 0.58191(7) 1.11352(5) 0.38344(5) 0.03341(12) Uani 1 1 d . . . . .
N1 N 0.64246(18) 0.30359(15) 0.16133(14) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.80900(18) 0.57707(15) 0.37221(15) 0.0166(3) Uani 1 1 d . . . . .
H2A H 0.859(3) 0.592(2) 0.439(2) 0.019(6) Uiso 1 1 d . . . . .
O1 O 0.96576(18) 0.82005(14) 0.60520(13) 0.0247(3) Uani 1 1 d D . . . .
H1A H 0.988(3) 0.851(3) 0.6808(10) 0.040(8) Uiso 1 1 d D . . . .
Pd1 Pd 0.87258(2) 0.39423(2) 0.25527(2) 0.01447(4) Uani 1 1 d . . . . .
C15 C 0.8068(5) 0.5389(5) -0.0366(4) 0.0949(13) Uani 1 1 d D U . . .
H15D H 0.857568 0.576880 -0.086728 0.142 Uiso 0.454(9) 1 calc R U P A 2
H15E H 0.883517 0.498920 0.001346 0.142 Uiso 0.454(9) 1 calc R U P A 2
H15F H 0.771896 0.614344 0.029793 0.142 Uiso 0.454(9) 1 calc R U P A 2
H15A H 0.852395 0.526111 -0.109971 0.142 Uiso 0.546(9) 1 calc R U P A 1
H15B H 0.871013 0.504735 0.015459 0.142 Uiso 0.546(9) 1 calc R U P A 1
H15C H 0.806749 0.638824 0.012706 0.142 Uiso 0.546(9) 1 calc R U P A 1
C16A C 0.6438(7) 0.4605(12) -0.0784(10) 0.091(2) Uani 0.546(9) 1 d D U P A 1
N3A N 0.5088(6) 0.4131(10) -0.1072(9) 0.102(2) Uani 0.546(9) 1 d D U P A 1
C16B C 0.6718(13) 0.4321(11) -0.1158(11) 0.085(2) Uani 0.454(9) 1 d D U P A 2
N3B N 0.5803(11) 0.3333(8) -0.1808(8) 0.094(2) Uani 0.454(9) 1 d D U P A 2
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0781
-1 0 0 0.0721
0 -5 2 0.1015
-1 5 -3 0.1403
0 0 1 0.0348
0 0 -1 0.0138
-1 0 1 0.0696
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.37(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.12(19) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.61(19) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.15(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.98(17) . . ?
N1 C5 C4 120.75(17) . . ?
N1 C5 C6 118.24(16) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C5 C6 C7 111.93(16) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C7 C6 111.88(14) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
N2 C8 C9 114.11(15) . . ?
C10 C9 C8 120.27(16) . . ?
C14 C9 C8 120.02(17) . . ?
C14 C9 C10 119.72(16) . . ?
C11 C10 C9 118.97(16) . . ?
O1 C10 C9 116.10(15) . . ?
O1 C10 C11 124.93(17) . . ?
C10 C11 Br1 119.10(14) . . ?
C10 C11 C12 121.80(17) . . ?
C12 C11 Br1 119.10(14) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 117.95(17) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 121.70(17) . . ?
C12 C13 Cl3 119.39(14) . . ?
C14 C13 Cl3 118.91(15) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.86(18) . . ?
C13 C14 H14 120.1 . . ?
C1 N1 C5 118.94(16) . . ?
C1 N1 Pd1 120.92(13) . . ?
C5 N1 Pd1 119.78(12) . . ?
C7 N2 C8 111.45(14) . . ?
C7 N2 H2A 108.2(17) . . ?
C7 N2 Pd1 116.11(11) . . ?
C8 N2 H2A 106.4(17) . . ?
C8 N2 Pd1 111.60(11) . . ?
Pd1 N2 H2A 102.2(16) . . ?
C10 O1 H1A 115(2) . . ?
Cl2 Pd1 Cl1 90.526(17) . . ?
N1 Pd1 Cl1 89.59(4) . . ?
N1 Pd1 Cl2 178.72(4) . . ?
N1 Pd1 N2 92.94(6) . . ?
N2 Pd1 Cl1 176.95(5) . . ?
N2 Pd1 Cl2 86.91(4) . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16A C15 H15A 109.5 . . ?
C16A C15 H15B 109.5 . . ?
C16A C15 H15C 109.5 . . ?
C16B C15 H15D 109.5 . . ?
C16B C15 H15E 109.5 . . ?
C16B C15 H15F 109.5 . . ?
N3A C16A C15 172.0(12) . . ?
N3B C16B C15 169.5(15) . . ?
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
Br1 C11 1.8913(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C1 N1 1.349(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.492(3) . ?
C5 N1 1.350(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.521(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N2 1.482(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.512(2) . ?
C8 N2 1.491(2) . ?
C9 C10 1.399(3) . ?
C9 C14 1.388(3) . ?
C10 C11 1.391(2) . ?
C10 O1 1.355(2) . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 C14 1.386(3) . ?
C13 Cl3 1.7397(19) . ?
C14 H14 0.9500 . ?
Cl1 Pd1 2.3057(4) . ?
Cl2 Pd1 2.3015(5) . ?
N1 Pd1 2.0377(15) . ?
N2 H2A 0.79(2) . ?
N2 Pd1 2.0611(14) . ?
O1 H1A 0.808(10) . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16A 1.454(3) . ?
C15 C16B 1.428(3) . ?
C16A N3A 1.157(3) . ?
C16B N3B 1.137(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O1 0.79(2) 2.38(2) 2.903(2) 124(2) . yes
O1 H1A Cl1 0.808(10) 2.443(16) 3.1644(15) 149(3) 2_766 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C11 C12 C13 -179.31(15) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C2 C1 N1 C5 -2.2(3) . . . . ?
C2 C1 N1 Pd1 170.99(15) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 177.39(19) . . . . ?
C3 C4 C5 N1 -0.7(3) . . . . ?
C4 C5 C6 C7 -124.85(19) . . . . ?
C4 C5 N1 C1 2.6(3) . . . . ?
C4 C5 N1 Pd1 -170.65(14) . . . . ?
C5 C6 C7 N2 -77.7(2) . . . . ?
C6 C5 N1 C1 -175.55(16) . . . . ?
C6 C5 N1 Pd1 11.2(2) . . . . ?
C6 C7 N2 C8 160.97(15) . . . . ?
C6 C7 N2 Pd1 31.7(2) . . . . ?
C8 C9 C10 C11 179.54(17) . . . . ?
C8 C9 C10 O1 -0.7(3) . . . . ?
C8 C9 C14 C13 -179.20(17) . . . . ?
C9 C8 N2 C7 48.4(2) . . . . ?
C9 C8 N2 Pd1 179.99(12) . . . . ?
C9 C10 C11 Br1 179.11(13) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C11 C12 C13 Cl3 179.97(15) . . . . ?
C12 C13 C14 C9 -0.5(3) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C14 C9 C10 O1 179.77(17) . . . . ?
Cl3 C13 C14 C9 179.89(14) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N1 C5 C6 C7 53.3(2) . . . . ?
N2 C8 C9 C10 60.2(2) . . . . ?
N2 C8 C9 C14 -120.24(19) . . . . ?
O1 C10 C11 Br1 -0.6(3) . . . . ?
O1 C10 C11 C12 -179.89(18) . . . . ?
