# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1939017'
loop_
_audit_author_name
_audit_author_address
'Arabindo Mohanty'
;IIT Roorkee
India
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 Cl Fe N3 Pd'
_chemical_formula_sum            'C23 H20 Cl Fe N3 Pd'
_chemical_formula_weight         536.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8740(7)
_cell_length_b                   10.5965(8)
_cell_length_c                   11.6557(9)
_cell_angle_alpha                85.319(4)
_cell_angle_beta                 75.046(4)
_cell_angle_gamma                70.671(4)
_cell_volume                     999.21(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      31.5

_exptl_crystal_description       squar
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16002
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.40
_reflns_number_total             4886
_reflns_number_gt                4425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.8215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4886
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.97738(3) -0.08542(2) 0.299392(19) 0.02948(9) Uani 1 1 d . . .
Fe1 Fe 0.80769(6) -0.25941(5) 0.14209(4) 0.03413(13) Uani 1 1 d . . .
Cl1 Cl 1.24884(11) -0.20201(10) 0.21378(8) 0.0475(2) Uani 1 1 d . . .
C15 C 0.7256(4) -0.2014(3) 0.3149(3) 0.0373(7) Uani 1 1 d . . .
C2 C 1.1645(4) 0.1156(4) 0.2812(3) 0.0385(7) Uani 1 1 d . . .
H2 H 1.2389 0.0564 0.2221 0.046 Uiso 1 1 calc R . .
N3 N 0.7332(3) 0.0007(3) 0.3644(2) 0.0300(5) Uani 1 1 d . . .
N2 N 0.6561(3) 0.1322(3) 0.4103(2) 0.0297(5) Uani 1 1 d . . .
N1 N 1.0224(3) 0.0930(3) 0.3365(2) 0.0314(5) Uani 1 1 d . . .
C6 C 0.9133(4) 0.1816(3) 0.4194(3) 0.0322(6) Uani 1 1 d . . .
C3 C 1.2037(5) 0.2227(4) 0.3087(4) 0.0508(9) Uani 1 1 d . . .
H3 H 1.3036 0.2346 0.2698 0.061 Uiso 1 1 calc R . .
C13 C 0.5054(4) 0.3574(3) 0.3654(3) 0.0392(7) Uani 1 1 d . . .
H13 H 0.4671 0.3740 0.4466 0.047 Uiso 1 1 calc R . .
C8 C 0.6132(3) 0.2321(3) 0.3232(3) 0.0286(6) Uani 1 1 d . . .
C5 C 0.9471(5) 0.2905(4) 0.4494(4) 0.0492(9) Uani 1 1 d . . .
H5 H 0.8706 0.3502 0.5072 0.059 Uiso 1 1 calc R . .
C7 C 0.7544(4) 0.1579(3) 0.4838(3) 0.0342(6) Uani 1 1 d . . .
H7A H 0.7802 0.0823 0.5364 0.041 Uiso 1 1 calc R . .
H7B H 0.6865 0.2355 0.5332 0.041 Uiso 1 1 calc R . .
C4 C 1.0940(6) 0.3114(4) 0.3939(4) 0.0574(11) Uani 1 1 d . . .
H4 H 1.1180 0.3845 0.4141 0.069 Uiso 1 1 calc R . .
C14 C 0.6385(4) -0.0682(3) 0.3574(3) 0.0345(6) Uani 1 1 d . . .
H14 H 0.5241 -0.0334 0.3783 0.041 Uiso 1 1 calc R . .
C27 C 0.5110(5) 0.4328(4) 0.1651(4) 0.0525(10) Uani 1 1 d . . .
H27 H 0.4773 0.5000 0.1119 0.063 Uiso 1 1 calc R . .
C10 C 0.6162(5) 0.3091(4) 0.1238(3) 0.0486(9) Uani 1 1 d . . .
H10 H 0.6529 0.2928 0.0424 0.058 Uiso 1 1 calc R . .
C22 C 0.6618(6) -0.2182(6) 0.0253(4) 0.0629(13) Uani 1 1 d . . .
H22 H 0.5543 -0.2201 0.0421 0.076 Uiso 1 1 calc R . .
C18 C 0.8285(6) -0.4198(4) 0.2530(4) 0.0531(10) Uani 1 1 d . . .
H18 H 0.8364 -0.5059 0.2347 0.064 Uiso 1 1 calc R . .
C17 C 0.9646(5) -0.3720(4) 0.2414(3) 0.0469(9) Uani 1 1 d . . .
H17 H 1.0751 -0.4215 0.2139 0.056 Uiso 1 1 calc R . .
C9 C 0.6685(4) 0.2079(4) 0.2021(3) 0.0379(7) Uani 1 1 d . . .
H9 H 0.7402 0.1244 0.1735 0.045 Uiso 1 1 calc R . .
C23 C 0.7071(6) -0.1074(5) 0.0374(4) 0.0607(12) Uani 1 1 d . . .
H23 H 0.6359 -0.0231 0.0639 0.073 Uiso 1 1 calc R . .
C12 C 0.4554(5) 0.4572(4) 0.2855(4) 0.0474(8) Uani 1 1 d . . .
H12 H 0.3840 0.5411 0.3134 0.057 Uiso 1 1 calc R . .
C11 C 0.9025(4) -0.2360(3) 0.2790(3) 0.0364(7) Uani 1 1 d . . .
C19 C 0.6794(5) -0.3150(4) 0.2970(3) 0.0475(9) Uani 1 1 d . . .
H19 H 0.5730 -0.3190 0.3114 0.057 Uiso 1 1 calc R . .
C21 C 0.8041(6) -0.3266(5) -0.0162(4) 0.0581(11) Uani 1 1 d . . .
H21 H 0.8081 -0.4125 -0.0316 0.070 Uiso 1 1 calc R . .
C20 C 0.9403(6) -0.2808(5) -0.0302(4) 0.0592(11) Uani 1 1 d . . .
H20 H 1.0507 -0.3313 -0.0564 0.071 Uiso 1 1 calc R . .
C30 C 0.8790(7) -0.1454(5) 0.0027(4) 0.0622(12) Uani 1 1 d . . .
H30 H 0.9419 -0.0902 0.0015 0.075 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
Pd1 C11 1.972(3) . ?
Pd1 N3 2.015(3) . ?
Pd1 N1 2.154(3) . ?
Pd1 Cl1 2.3055(9) . ?
Fe1 C15 2.028(3) . ?
Fe1 C19 2.028(4) . ?
Fe1 C20 2.036(4) . ?
Fe1 C18 2.037(4) . ?
Fe1 C30 2.039(4) . ?
Fe1 C22 2.039(4) . ?
Fe1 C23 2.042(4) . ?
Fe1 C21 2.042(4) . ?
Fe1 C17 2.051(4) . ?
Fe1 C11 2.053(3) . ?
C15 C14 1.425(5) . ?
C15 C19 1.439(5) . ?
C15 C11 1.442(5) . ?
C2 N1 1.349(4) . ?
C2 C3 1.375(5) . ?
N3 C14 1.303(4) . ?
N3 N2 1.413(4) . ?
N2 C8 1.433(4) . ?
N2 C7 1.467(4) . ?
N1 C6 1.348(4) . ?
C6 C5 1.376(5) . ?
C6 C7 1.507(4) . ?
C3 C4 1.366(6) . ?
C13 C12 1.386(5) . ?
C13 C8 1.394(5) . ?
C8 C9 1.384(4) . ?
C5 C4 1.378(6) . ?
C27 C10 1.372(6) . ?
C27 C12 1.378(6) . ?
C10 C9 1.389(5) . ?
C22 C23 1.388(7) . ?
C22 C21 1.401(7) . ?
C18 C19 1.420(6) . ?
C18 C17 1.429(6) . ?
C17 C11 1.423(5) . ?
C23 C30 1.398(7) . ?
C21 C20 1.413(7) . ?
C20 C30 1.402(7) . ?

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
C11 Pd1 N3 80.84(12) . . ?
C11 Pd1 N1 171.53(12) . . ?
N3 Pd1 N1 90.81(10) . . ?
C11 Pd1 Cl1 92.71(11) . . ?
N3 Pd1 Cl1 173.14(8) . . ?
N1 Pd1 Cl1 95.69(7) . . ?
C15 Fe1 C19 41.58(14) . . ?
C15 Fe1 C20 160.61(18) . . ?
C19 Fe1 C20 156.06(19) . . ?
C15 Fe1 C18 68.54(15) . . ?
C19 Fe1 C18 40.89(18) . . ?
C20 Fe1 C18 120.71(19) . . ?
C15 Fe1 C30 125.53(17) . . ?
C19 Fe1 C30 161.3(2) . . ?
C20 Fe1 C30 40.3(2) . . ?
C18 Fe1 C30 157.3(2) . . ?
C15 Fe1 C22 123.99(18) . . ?
C19 Fe1 C22 107.26(18) . . ?
C20 Fe1 C22 67.50(18) . . ?
C18 Fe1 C22 122.8(2) . . ?
C30 Fe1 C22 67.02(19) . . ?
C15 Fe1 C23 110.04(17) . . ?
C19 Fe1 C23 124.2(2) . . ?
C20 Fe1 C23 67.67(19) . . ?
C18 Fe1 C23 159.5(2) . . ?
C30 Fe1 C23 40.1(2) . . ?
C22 Fe1 C23 39.8(2) . . ?
C15 Fe1 C21 158.13(17) . . ?
C19 Fe1 C21 120.30(17) . . ?
C20 Fe1 C21 40.55(19) . . ?
C18 Fe1 C21 105.70(17) . . ?
C30 Fe1 C21 67.69(18) . . ?
C22 Fe1 C21 40.2(2) . . ?
C23 Fe1 C21 67.59(19) . . ?
C15 Fe1 C17 68.53(15) . . ?
C19 Fe1 C17 69.41(18) . . ?
C20 Fe1 C17 106.41(18) . . ?
C18 Fe1 C17 40.90(17) . . ?
C30 Fe1 C17 122.66(19) . . ?
C22 Fe1 C17 158.4(2) . . ?
C23 Fe1 C17 159.2(2) . . ?
C21 Fe1 C17 121.78(18) . . ?
C15 Fe1 C11 41.39(14) . . ?
C19 Fe1 C11 70.31(15) . . ?
C20 Fe1 C11 122.70(17) . . ?
C18 Fe1 C11 68.95(15) . . ?
C30 Fe1 C11 108.69(16) . . ?
C22 Fe1 C11 160.20(19) . . ?
C23 Fe1 C11 124.46(17) . . ?
C21 Fe1 C11 158.21(18) . . ?
C17 Fe1 C11 40.57(13) . . ?
C14 C15 C19 135.1(3) . . ?
C14 C15 C11 115.6(3) . . ?
C19 C15 C11 109.2(3) . . ?
C14 C15 Fe1 125.9(2) . . ?
C19 C15 Fe1 69.21(19) . . ?
C11 C15 Fe1 70.22(18) . . ?
N1 C2 C3 122.6(3) . . ?
C14 N3 N2 117.5(3) . . ?
C14 N3 Pd1 117.0(2) . . ?
N2 N3 Pd1 125.36(19) . . ?
N3 N2 C8 114.4(2) . . ?
N3 N2 C7 108.6(2) . . ?
C8 N2 C7 115.4(2) . . ?
C6 N1 C2 118.2(3) . . ?
C6 N1 Pd1 121.1(2) . . ?
C2 N1 Pd1 120.7(2) . . ?
N1 C6 C5 121.2(3) . . ?
N1 C6 C7 119.3(3) . . ?
C5 C6 C7 119.5(3) . . ?
C4 C3 C2 119.2(4) . . ?
C12 C13 C8 119.7(3) . . ?
C9 C8 C13 119.8(3) . . ?
C9 C8 N2 123.3(3) . . ?
C13 C8 N2 116.9(3) . . ?
C6 C5 C4 120.2(4) . . ?
N2 C7 C6 116.9(2) . . ?
C3 C4 C5 118.7(4) . . ?
N3 C14 C15 114.1(3) . . ?
C10 C27 C12 119.9(4) . . ?
C27 C10 C9 120.7(4) . . ?
C23 C22 C21 109.0(4) . . ?
C23 C22 Fe1 70.2(2) . . ?
C21 C22 Fe1 70.1(2) . . ?
C19 C18 C17 109.3(3) . . ?
C19 C18 Fe1 69.2(2) . . ?
C17 C18 Fe1 70.1(2) . . ?
C11 C17 C18 108.6(4) . . ?
C11 C17 Fe1 69.8(2) . . ?
C18 C17 Fe1 69.0(2) . . ?
C8 C9 C10 119.6(3) . . ?
C22 C23 C30 107.8(4) . . ?
C22 C23 Fe1 70.0(3) . . ?
C30 C23 Fe1 69.9(2) . . ?
C27 C12 C13 120.3(4) . . ?
C17 C11 C15 106.6(3) . . ?
C17 C11 Pd1 141.3(3) . . ?
C15 C11 Pd1 112.1(2) . . ?
C17 C11 Fe1 69.7(2) . . ?
C15 C11 Fe1 68.39(18) . . ?
Pd1 C11 Fe1 125.85(16) . . ?
C18 C19 C15 106.4(4) . . ?
C18 C19 Fe1 69.9(2) . . ?
C15 C19 Fe1 69.21(19) . . ?
C22 C21 C20 107.1(4) . . ?
C22 C21 Fe1 69.8(2) . . ?
C20 C21 Fe1 69.5(2) . . ?
C30 C20 C21 107.6(4) . . ?
C30 C20 Fe1 70.0(2) . . ?
C21 C20 Fe1 70.0(2) . . ?
C23 C30 C20 108.4(4) . . ?
C23 C30 Fe1 70.1(2) . . ?
C20 C30 Fe1 69.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.249
####################################################################### 
# 
# 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_am22tw
_database_code_depnum_ccdc_archive 'CCDC 1939018'
loop_
_audit_author_name
_audit_author_address
'Arabindo Mohanty'
;IIT Roorkee
India
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-10-14 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         'C22 H18 Cl Fe N3 Pd'
_chemical_formula_sum            'C22 H18 Cl Fe N3 Pd'
_chemical_formula_weight         522.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4053(7)
_cell_length_b                   12.1239(8)
_cell_length_c                   15.8095(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.272(2)
_cell_angle_gamma                90
_cell_volume                     1973.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      31.5

_exptl_crystal_description       squar
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5599
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         30.043
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5599
_reflns_number_gt                5110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+3.3038P] 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         5599
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_restrained_S_all      1.277
_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 0.18238(4) 0.60521(4) 0.49809(3) 0.02972(12) Uani 1 1 d . . . . .
Fe1 Fe 0.32529(10) 0.57371(9) 0.71302(6) 0.0373(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2241(2) 0.78717(14) 0.47441(13) 0.0542(5) Uani 1 1 d . . . . .
N1 N 0.1807(6) 0.5338(5) 0.3752(3) 0.0369(11) Uani 1 1 d . . . . .
N2 N 0.1591(6) 0.3739(4) 0.4549(4) 0.0374(11) Uani 1 1 d . . . . .
N3 N 0.1563(5) 0.4471(4) 0.5236(3) 0.0294(10) Uani 1 1 d . . . . .
C1 C 0.1877(7) 0.5887(7) 0.3019(4) 0.0460(17) Uani 1 1 d . . . . .
H1 H 0.194319 0.665206 0.301827 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1848(9) 0.5284(9) 0.2249(5) 0.061(2) Uani 1 1 d . . . . .
H2 H 0.190628 0.564895 0.173883 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1734(9) 0.4160(8) 0.2261(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.170559 0.375871 0.175753 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1661(9) 0.3616(7) 0.3031(5) 0.0529(19) Uani 1 1 d . . . . .
H4 H 0.159208 0.285195 0.304863 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1694(6) 0.4240(5) 0.3767(4) 0.0353(12) Uani 1 1 d . . . . .
C6 C 0.1494(6) 0.4178(5) 0.6001(4) 0.0322(12) Uani 1 1 d . . . . .
H6 H 0.142554 0.344785 0.617008 0.039 Uiso 1 1 calc R U . . .
C7 C 0.1533(6) 0.5122(5) 0.6585(4) 0.0327(12) Uani 1 1 d . . . . .
C8 C 0.1547(7) 0.5232(6) 0.7482(4) 0.0422(15) Uani 1 1 d . . . . .
H8 H 0.142679 0.464102 0.788639 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1728(8) 0.6378(7) 0.7675(5) 0.0465(16) Uani 1 1 d . . . . .
H9 H 0.179588 0.670528 0.824631 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1872(8) 0.6960(6) 0.6910(4) 0.0428(15) Uani 1 1 d . . . . .
H10 H 0.204456 0.775125 0.686735 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1736(6) 0.6181(5) 0.6212(4) 0.0345(12) Uani 1 1 d . . . . .
C12 C 0.4668(9) 0.4579(11) 0.7041(8) 0.075(3) Uani 1 1 d . . . . .
H12 H 0.452615 0.381471 0.684828 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4820(8) 0.5491(10) 0.6523(7) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.480124 0.546826 0.590203 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4994(9) 0.6465(10) 0.7039(8) 0.074(3) Uani 1 1 d . . . . .
H14 H 0.514257 0.721716 0.684814 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4944(10) 0.6103(12) 0.7893(7) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.504445 0.656385 0.840756 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4747(10) 0.4943(11) 0.7856(7) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.465707 0.447503 0.834903 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2117(7) 0.2668(5) 0.4752(4) 0.0369(13) Uani 1 1 d . . . . .
C18 C 0.1294(7) 0.1759(6) 0.4804(5) 0.0490(18) Uani 1 1 d . . . . .
H18 H 0.039627 0.183901 0.469985 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1851(10) 0.0748(6) 0.5013(6) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.132432 0.013822 0.506417 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3180(9) 0.0631(6) 0.5148(5) 0.0521(19) Uani 1 1 d . . . . .
H20 H 0.353849 -0.006265 0.527465 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3979(8) 0.1508(7) 0.5100(5) 0.0500(17) Uani 1 1 d . . . . .
H21 H 0.487521 0.141671 0.519988 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3445(7) 0.2542(6) 0.4902(5) 0.0438(15) Uani 1 1 d . . . . .
H22 H 0.398312 0.314846 0.487001 0.053 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 C11 1.968(7) . ?
Pd1 N3 1.985(5) . ?
Pd1 N1 2.124(5) . ?
Pd1 Cl1 2.2894(17) . ?
Fe1 C7 2.014(6) . ?
Fe1 C13 2.029(9) . ?
Fe1 C8 2.030(7) . ?
Fe1 C15 2.034(9) . ?
Fe1 C16 2.036(9) . ?
Fe1 C14 2.039(10) . ?
Fe1 C12 2.054(11) . ?
Fe1 C11 2.056(6) . ?
Fe1 C10 2.059(7) . ?
Fe1 C9 2.063(8) . ?
N1 C5 1.337(9) . ?
N1 C1 1.348(8) . ?
N2 C5 1.395(8) . ?
N2 N3 1.406(7) . ?
N2 C17 1.428(8) . ?
N3 C6 1.273(8) . ?
C1 C2 1.417(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9300 . ?
C6 C7 1.468(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.422(9) . ?
C7 C11 1.441(8) . ?
C8 C9 1.429(11) . ?
C8 H8 0.9800 . ?
C9 C10 1.425(10) . ?
C9 H9 0.9800 . ?
C10 C11 1.444(9) . ?
C10 H10 0.9800 . ?
C12 C16 1.352(16) . ?
C12 C13 1.398(16) . ?
C12 H12 0.9800 . ?
C13 C14 1.431(15) . ?
C13 H13 0.9800 . ?
C14 C15 1.428(17) . ?
C14 H14 0.9800 . ?
C15 C16 1.421(18) . ?
C15 H15 0.9800 . ?
C16 H16 0.9800 . ?
C17 C22 1.376(10) . ?
C17 C18 1.405(10) . ?
C18 C19 1.376(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

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
C11 Pd1 N3 81.3(2) . . ?
C11 Pd1 N1 160.3(2) . . ?
N3 Pd1 N1 79.0(2) . . ?
C11 Pd1 Cl1 97.02(19) . . ?
N3 Pd1 Cl1 176.49(16) . . ?
N1 Pd1 Cl1 102.72(16) . . ?
C7 Fe1 C13 117.9(3) . . ?
C7 Fe1 C8 41.2(3) . . ?
C13 Fe1 C8 151.5(4) . . ?
C7 Fe1 C15 166.9(4) . . ?
C13 Fe1 C15 68.1(4) . . ?
C8 Fe1 C15 128.3(4) . . ?
C7 Fe1 C16 128.7(4) . . ?
C13 Fe1 C16 66.2(5) . . ?
C8 Fe1 C16 109.3(4) . . ?
C15 Fe1 C16 40.9(5) . . ?
C7 Fe1 C14 150.9(4) . . ?
C13 Fe1 C14 41.2(4) . . ?
C8 Fe1 C14 166.2(4) . . ?
C15 Fe1 C14 41.0(5) . . ?
C16 Fe1 C14 68.3(5) . . ?
C7 Fe1 C12 108.6(4) . . ?
C13 Fe1 C12 40.0(5) . . ?
C8 Fe1 C12 118.5(4) . . ?
C15 Fe1 C12 67.8(5) . . ?
C16 Fe1 C12 38.6(5) . . ?
C14 Fe1 C12 68.8(5) . . ?
C7 Fe1 C11 41.4(2) . . ?
C13 Fe1 C11 107.0(4) . . ?
C8 Fe1 C11 70.1(3) . . ?
C15 Fe1 C11 150.7(5) . . ?
C16 Fe1 C11 165.4(4) . . ?
C14 Fe1 C11 115.9(4) . . ?
C12 Fe1 C11 128.0(4) . . ?
C7 Fe1 C10 68.8(3) . . ?
C13 Fe1 C10 127.9(4) . . ?
C8 Fe1 C10 69.3(3) . . ?
C15 Fe1 C10 117.8(4) . . ?
C16 Fe1 C10 153.3(4) . . ?
C14 Fe1 C10 106.4(4) . . ?
C12 Fe1 C10 166.0(4) . . ?
C11 Fe1 C10 41.1(3) . . ?
C7 Fe1 C9 68.2(3) . . ?
C13 Fe1 C9 166.2(4) . . ?
C8 Fe1 C9 40.9(3) . . ?
C15 Fe1 C9 108.8(4) . . ?
C16 Fe1 C9 120.9(4) . . ?
C14 Fe1 C9 127.7(4) . . ?
C12 Fe1 C9 152.7(4) . . ?
C11 Fe1 C9 68.7(3) . . ?
C10 Fe1 C9 40.5(3) . . ?
C5 N1 C1 121.5(6) . . ?
C5 N1 Pd1 112.3(4) . . ?
C1 N1 Pd1 126.2(5) . . ?
C5 N2 N3 115.0(5) . . ?
C5 N2 C17 121.3(5) . . ?
N3 N2 C17 116.8(5) . . ?
C6 N3 N2 124.6(5) . . ?
C6 N3 Pd1 119.4(4) . . ?
N2 N3 Pd1 115.7(4) . . ?
N1 C1 C2 119.1(7) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.5(8) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.4(7) . . ?
N1 C5 N2 117.8(6) . . ?
C4 C5 N2 120.8(7) . . ?
N3 C6 C7 112.3(5) . . ?
N3 C6 H6 123.9 . . ?
C7 C6 H6 123.9 . . ?
C8 C7 C11 110.1(6) . . ?
C8 C7 C6 134.1(6) . . ?
C11 C7 C6 115.5(5) . . ?
C8 C7 Fe1 70.0(4) . . ?
C11 C7 Fe1 70.8(4) . . ?
C6 C7 Fe1 120.1(4) . . ?
C7 C8 C9 106.6(6) . . ?
C7 C8 Fe1 68.8(4) . . ?
C9 C8 Fe1 70.8(4) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
Fe1 C8 H8 126.7 . . ?
C10 C9 C8 109.1(6) . . ?
C10 C9 Fe1 69.6(4) . . ?
C8 C9 Fe1 68.3(4) . . ?
C10 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
Fe1 C9 H9 125.4 . . ?
C9 C10 C11 108.3(6) . . ?
C9 C10 Fe1 69.9(4) . . ?
C11 C10 Fe1 69.3(4) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 H10 125.9 . . ?
Fe1 C10 H10 125.9 . . ?
C7 C11 C10 105.9(6) . . ?
C7 C11 Pd1 111.4(4) . . ?
C10 C11 Pd1 142.6(5) . . ?
C7 C11 Fe1 67.7(4) . . ?
C10 C11 Fe1 69.6(4) . . ?
Pd1 C11 Fe1 122.5(3) . . ?
C16 C12 C13 107.6(11) . . ?
C16 C12 Fe1 70.0(6) . . ?
C13 C12 Fe1 69.0(6) . . ?
C16 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
Fe1 C12 H12 126.2 . . ?
C12 C13 C14 109.6(10) . . ?
C12 C13 Fe1 70.9(6) . . ?
C14 C13 Fe1 69.8(5) . . ?
C12 C13 H13 125.2 . . ?
C14 C13 H13 125.2 . . ?
Fe1 C13 H13 125.2 . . ?
C15 C14 C13 105.5(11) . . ?
C15 C14 Fe1 69.3(6) . . ?
C13 C14 Fe1 69.0(5) . . ?
C15 C14 H14 127.3 . . ?
C13 C14 H14 127.3 . . ?
Fe1 C14 H14 127.3 . . ?
C16 C15 C14 106.8(10) . . ?
C16 C15 Fe1 69.6(6) . . ?
C14 C15 Fe1 69.7(5) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
Fe1 C15 H15 126.6 . . ?
C12 C16 C15 110.6(11) . . ?
C12 C16 Fe1 71.4(6) . . ?
C15 C16 Fe1 69.5(6) . . ?
C12 C16 H16 124.7 . . ?
C15 C16 H16 124.7 . . ?
Fe1 C16 H16 124.7 . . ?
C22 C17 C18 120.5(7) . . ?
C22 C17 N2 118.8(6) . . ?
C18 C17 N2 120.6(6) . . ?
C19 C18 C17 118.3(7) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 120.5(8) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 119.9(7) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?

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
C5 N2 N3 C6 -178.8(6) . . . . ?
C17 N2 N3 C6 -27.6(9) . . . . ?
C5 N2 N3 Pd1 -5.0(7) . . . . ?
C17 N2 N3 Pd1 146.3(5) . . . . ?
C5 N1 C1 C2 -0.9(11) . . . . ?
Pd1 N1 C1 C2 -179.8(6) . . . . ?
N1 C1 C2 C3 0.8(13) . . . . ?
C1 C2 C3 C4 -0.7(14) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C1 N1 C5 C4 0.8(11) . . . . ?
Pd1 N1 C5 C4 179.9(6) . . . . ?
C1 N1 C5 N2 -178.3(6) . . . . ?
Pd1 N1 C5 N2 0.8(8) . . . . ?
C3 C4 C5 N1 -0.7(12) . . . . ?
C3 C4 C5 N2 178.4(7) . . . . ?
N3 N2 C5 N1 2.6(9) . . . . ?
C17 N2 C5 N1 -147.3(6) . . . . ?
N3 N2 C5 C4 -176.5(6) . . . . ?
C17 N2 C5 C4 33.6(10) . . . . ?
N2 N3 C6 C7 177.7(5) . . . . ?
Pd1 N3 C6 C7 4.1(7) . . . . ?
N3 C6 C7 C8 -176.6(7) . . . . ?
N3 C6 C7 C11 -4.3(8) . . . . ?
N3 C6 C7 Fe1 -86.0(6) . . . . ?
C11 C7 C8 C9 1.4(8) . . . . ?
C6 C7 C8 C9 174.0(7) . . . . ?
Fe1 C7 C8 C9 61.1(5) . . . . ?
C11 C7 C8 Fe1 -59.7(5) . . . . ?
C6 C7 C8 Fe1 112.9(8) . . . . ?
C7 C8 C9 C10 -2.1(9) . . . . ?
Fe1 C8 C9 C10 57.7(6) . . . . ?
C7 C8 C9 Fe1 -59.8(5) . . . . ?
C8 C9 C10 C11 2.0(9) . . . . ?
Fe1 C9 C10 C11 58.9(5) . . . . ?
C8 C9 C10 Fe1 -56.9(6) . . . . ?
C8 C7 C11 C10 -0.2(8) . . . . ?
C6 C7 C11 C10 -174.4(6) . . . . ?
Fe1 C7 C11 C10 -59.4(5) . . . . ?
C8 C7 C11 Pd1 176.8(5) . . . . ?
C6 C7 C11 Pd1 2.6(7) . . . . ?
Fe1 C7 C11 Pd1 117.6(3) . . . . ?
C8 C7 C11 Fe1 59.2(5) . . . . ?
C6 C7 C11 Fe1 -114.9(5) . . . . ?
C9 C10 C11 C7 -1.1(8) . . . . ?
Fe1 C10 C11 C7 58.2(4) . . . . ?
C9 C10 C11 Pd1 -176.5(6) . . . . ?
Fe1 C10 C11 Pd1 -117.2(8) . . . . ?
C9 C10 C11 Fe1 -59.3(5) . . . . ?
C16 C12 C13 C14 -0.3(11) . . . . ?
Fe1 C12 C13 C14 59.3(7) . . . . ?
C16 C12 C13 Fe1 -59.6(7) . . . . ?
C12 C13 C14 C15 0.1(11) . . . . ?
Fe1 C13 C14 C15 60.1(7) . . . . ?
C12 C13 C14 Fe1 -60.0(7) . . . . ?
C13 C14 C15 C16 0.1(11) . . . . ?
Fe1 C14 C15 C16 60.0(7) . . . . ?
C13 C14 C15 Fe1 -59.9(6) . . . . ?
C13 C12 C16 C15 0.4(12) . . . . ?
Fe1 C12 C16 C15 -58.6(7) . . . . ?
C13 C12 C16 Fe1 59.0(7) . . . . ?
C14 C15 C16 C12 -0.3(12) . . . . ?
Fe1 C15 C16 C12 59.7(7) . . . . ?
C14 C15 C16 Fe1 -60.0(7) . . . . ?
C5 N2 C17 C22 70.3(9) . . . . ?
N3 N2 C17 C22 -79.1(8) . . . . ?
C5 N2 C17 C18 -110.2(8) . . . . ?
N3 N2 C17 C18 100.5(7) . . . . ?
C22 C17 C18 C19 0.4(11) . . . . ?
N2 C17 C18 C19 -179.1(7) . . . . ?
C17 C18 C19 C20 -1.5(13) . . . . ?
C18 C19 C20 C21 1.7(14) . . . . ?
C19 C20 C21 C22 -0.8(13) . . . . ?
C18 C17 C22 C21 0.4(11) . . . . ?
N2 C17 C22 C21 180.0(7) . . . . ?
C20 C21 C22 C17 -0.3(12) . . . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.313
