# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wf337
_database_code_depnum_ccdc_archive 'CCDC 1986487'
loop_
_audit_author_name
_audit_author_address
'Wolfram Feuerstein'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 N2 Ni'
_chemical_formula_sum            'C22 H16 N2 Ni'
_chemical_formula_weight         367.08
_chemical_melting_point          ?
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.282(5)
_cell_length_b                   12.710(7)
_cell_length_c                   14.038(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.89(4)
_cell_angle_gamma                90.00
_cell_volume                     1655.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8014
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11940
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.202
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2876
_reflns_number_total             4459
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0058(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C22(H22), C18(H18), C2(H2), C3(H3), C21(H21), C16(H16),
 C20(H20), C19(H19), C4(H4), C9(H9), C8(H8), C15(H15), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.50274(3) 0.39342(2) 0.62260(2) 0.03763(12) Uani 1 1 d . . . . .
N2 N 0.39923(19) 0.51249(16) 0.67772(13) 0.0389(4) Uani 1 1 d . . . . .
N1 N 0.6949(2) 0.42758(17) 0.67761(13) 0.0408(5) Uani 1 1 d . . . . .
C11 C 0.5981(3) 0.27603(19) 0.57977(16) 0.0395(5) Uani 1 1 d . . . . .
C6 C 0.7421(3) 0.26335(19) 0.60572(16) 0.0400(5) Uani 1 1 d . . . . .
C10 C 0.5288(3) 0.2033(2) 0.51977(16) 0.0432(6) Uani 1 1 d . . . . .
C17 C 0.3476(3) 0.3345(2) 0.54555(17) 0.0423(5) Uani 1 1 d . . . . .
C1 C 0.7362(3) 0.5165(2) 0.72156(17) 0.0457(6) Uani 1 1 d . . . . .
H1 H 0.667695 0.568587 0.731538 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3817(3) 0.2396(2) 0.49783(16) 0.0448(6) Uani 1 1 d . . . . .
C7 C 0.8181(3) 0.1762(2) 0.57399(18) 0.0482(6) Uani 1 1 d . . . . .
H7 H 0.914738 0.167366 0.590715 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7976(3) 0.3519(2) 0.66193(16) 0.0403(5) Uani 1 1 d . . . . .
C22 C 0.3755(3) 0.5192(2) 0.77239(16) 0.0445(6) Uani 1 1 d . . . . .
H22 H 0.411479 0.466495 0.812022 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3490(3) 0.5908(2) 0.62305(18) 0.0450(6) Uani 1 1 d . . . . .
H18 H 0.366554 0.588551 0.558043 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8766(3) 0.5342(2) 0.75281(18) 0.0508(6) Uani 1 1 d . . . . .
H2 H 0.901724 0.596945 0.782898 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9774(3) 0.4576(2) 0.73845(18) 0.0517(7) Uani 1 1 d . . . . .
H3 H 1.071944 0.467325 0.759492 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3004(3) 0.6007(2) 0.81236(18) 0.0477(6) Uani 1 1 d . . . . .
H21 H 0.286030 0.602810 0.877748 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2109(3) 0.3757(2) 0.52871(19) 0.0498(7) Uani 1 1 d . . . . .
H16 H 0.184121 0.437209 0.559586 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2463(3) 0.6798(2) 0.75406(19) 0.0480(6) Uani 1 1 d . . . . .
H20 H 0.193450 0.735072 0.779270 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2724(3) 0.6745(2) 0.65836(19) 0.0492(6) Uani 1 1 d . . . . .
H19 H 0.238685 0.727091 0.617653 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9381(3) 0.3658(2) 0.69263(18) 0.0477(6) Uani 1 1 d . . . . .
H4 H 1.006107 0.313472 0.682449 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6049(3) 0.1158(2) 0.48884(18) 0.0511(7) Uani 1 1 d . . . . .
H9 H 0.560394 0.066271 0.449466 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7482(3) 0.1028(2) 0.51728(19) 0.0528(7) Uani 1 1 d . . . . .
H8 H 0.798057 0.043368 0.497626 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1131(3) 0.3272(3) 0.4669(2) 0.0590(7) Uani 1 1 d . . . . .
H15 H 0.022457 0.356764 0.456886 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2838(3) 0.1917(2) 0.43526(18) 0.0533(7) Uani 1 1 d . . . . .
H13 H 0.308927 0.130272 0.403593 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1492(3) 0.2359(3) 0.4204(2) 0.0626(8) Uani 1 1 d . . . . .
H14 H 0.083203 0.203955 0.379151 0.075 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
Ni1 N2 1.958(2) . ?
Ni1 N1 1.981(2) . ?
Ni1 C11 1.841(2) . ?
Ni1 C17 1.938(2) . ?
N2 C22 1.353(3) . ?
N2 C18 1.336(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.374(3) . ?
C11 C6 1.389(3) . ?
C11 C10 1.400(3) . ?
C6 C7 1.391(3) . ?
C6 C5 1.464(3) . ?
C10 C12 1.469(4) . ?
C10 C9 1.391(4) . ?
C17 C12 1.419(4) . ?
C17 C16 1.389(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C12 C13 1.394(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C5 C4 1.379(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.390(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(4) . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.393(4) . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C14 H14 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
N2 Ni1 N1 96.94(8) . . ?
C11 Ni1 N2 175.47(9) . . ?
C11 Ni1 N1 82.55(10) . . ?
C11 Ni1 C17 82.04(11) . . ?
C17 Ni1 N2 98.87(9) . . ?
C17 Ni1 N1 163.55(9) . . ?
C22 N2 Ni1 121.70(17) . . ?
C18 N2 Ni1 121.16(16) . . ?
C18 N2 C22 117.1(2) . . ?
C1 N1 Ni1 127.83(18) . . ?
C1 N1 C5 118.0(2) . . ?
C5 N1 Ni1 114.00(17) . . ?
C6 C11 Ni1 118.29(18) . . ?
C6 C11 C10 120.8(2) . . ?
C10 C11 Ni1 120.85(19) . . ?
C11 C6 C7 120.0(2) . . ?
C11 C6 C5 112.4(2) . . ?
C7 C6 C5 127.6(2) . . ?
C11 C10 C12 109.6(2) . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C12 131.3(2) . . ?
C12 C17 Ni1 115.00(18) . . ?
C16 C17 Ni1 128.2(2) . . ?
C16 C17 C12 116.7(2) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C17 C12 C10 112.4(2) . . ?
C13 C12 C10 126.2(2) . . ?
C13 C12 C17 121.4(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7 120.5 . . ?
N1 C5 C6 112.7(2) . . ?
N1 C5 C4 121.0(2) . . ?
C4 C5 C6 126.2(2) . . ?
N2 C22 H22 118.6 . . ?
N2 C22 C21 122.7(2) . . ?
C21 C22 H22 118.6 . . ?
N2 C18 H18 118.4 . . ?
N2 C18 C19 123.1(2) . . ?
C19 C18 H18 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C20 C21 H21 120.4 . . ?
C17 C16 H16 119.2 . . ?
C17 C16 C15 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C21 C20 H20 120.8 . . ?
C19 C20 C21 118.4(3) . . ?
C19 C20 H20 120.8 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 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
Ni1 N2 C22 C21 -178.49(19) . . . . ?
Ni1 N2 C18 C19 178.2(2) . . . . ?
Ni1 N1 C1 C2 -176.28(19) . . . . ?
Ni1 N1 C5 C6 1.3(2) . . . . ?
Ni1 N1 C5 C4 177.54(19) . . . . ?
Ni1 C11 C6 C7 -179.38(17) . . . . ?
Ni1 C11 C6 C5 -2.6(3) . . . . ?
Ni1 C11 C10 C12 2.1(3) . . . . ?
Ni1 C11 C10 C9 179.85(18) . . . . ?
Ni1 C17 C12 C10 1.9(3) . . . . ?
Ni1 C17 C12 C13 -175.96(19) . . . . ?
Ni1 C17 C16 C15 176.2(2) . . . . ?
N2 C22 C21 C20 0.0(4) . . . . ?
N2 C18 C19 C20 0.5(4) . . . . ?
N1 Ni1 C11 C6 2.60(18) . . . . ?
N1 Ni1 C11 C10 -175.1(2) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N1 C5 C4 C3 -1.1(4) . . . . ?
C11 C6 C7 C8 -0.4(4) . . . . ?
C11 C6 C5 N1 0.7(3) . . . . ?
C11 C6 C5 C4 -175.4(2) . . . . ?
C11 C10 C12 C17 -2.4(3) . . . . ?
C11 C10 C12 C13 175.3(2) . . . . ?
C11 C10 C9 C8 -0.6(4) . . . . ?
C6 C11 C10 C12 -175.6(2) . . . . ?
C6 C11 C10 C9 2.2(4) . . . . ?
C6 C7 C8 C9 2.0(4) . . . . ?
C6 C5 C4 C3 174.7(2) . . . . ?
C10 C11 C6 C7 -1.7(4) . . . . ?
C10 C11 C6 C5 175.2(2) . . . . ?
C10 C12 C13 C14 -178.9(2) . . . . ?
C10 C9 C8 C7 -1.5(4) . . . . ?
C17 Ni1 C11 C6 176.8(2) . . . . ?
C17 Ni1 C11 C10 -0.88(19) . . . . ?
C17 C12 C13 C14 -1.4(4) . . . . ?
C17 C16 C15 C14 0.2(4) . . . . ?
C1 N1 C5 C6 -174.6(2) . . . . ?
C1 N1 C5 C4 1.6(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C12 C10 C9 C8 176.6(3) . . . . ?
C12 C17 C16 C15 -1.1(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C7 C6 C5 N1 177.2(2) . . . . ?
C7 C6 C5 C4 1.2(4) . . . . ?
C5 N1 C1 C2 -1.0(4) . . . . ?
C5 C6 C7 C8 -176.7(2) . . . . ?
C22 N2 C18 C19 -1.8(4) . . . . ?
C22 C21 C20 C19 -1.3(4) . . . . ?
C18 N2 C22 C21 1.5(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C21 C20 C19 C18 1.0(4) . . . . ?
C16 C17 C12 C10 179.5(2) . . . . ?
C16 C17 C12 C13 1.6(4) . . . . ?
C16 C15 C14 C13 0.1(4) . . . . ?
C9 C10 C12 C17 -179.8(2) . . . . ?
C9 C10 C12 C13 -2.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wf307-3
_database_code_depnum_ccdc_archive 'CCDC 1986490'
loop_
_audit_author_name
_audit_author_address
'Wolfram Feuerstein'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 N P Pd'
_chemical_formula_sum            'C35 H26 N P Pd'
_chemical_formula_weight         597.94
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.264(6)
_cell_length_b                   9.403(2)
_cell_length_c                   26.426(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.18(2)
_cell_angle_gamma                90.00
_cell_volume                     5407.7(21)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31442
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      1.57
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.577
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9059
_reflns_number_total             10623
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+2.8510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C66(H66), C60(H60), C58(H58), C57(H57), C39(H39), C51(H51), C36(H36),
 C67(H67), C56(H56), C23(H23), C42(H42), C70(H70), C29(H29), C31(H31), C25(H25),
  C37(H37), C50(H50), C44(H44), C61(H61), C54(H54), C64(H64), C19(H19),
 C48(H48), C55(H55), C35(H35), C68(H68), C21(H21), C22(H22), C16(H16), C28(H28),
  C43(H43), C27(H27), C4(H4), C38(H38), C13(H13), C15(H15), C69(H69), C26(H26),
 C62(H62), C20(H20), C14(H14), C33(H33), C32(H32), C7(H7), C49(H49), C2(H2),
 C9(H9), C8(H8), C34(H34), C63(H63), C3(H3), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd2 Pd 0.14905(2) 0.36288(3) 0.64990(2) 0.03985(11) Uani 1 1 d . . . . .
Pd1 Pd 0.35166(2) 0.52178(3) 0.37857(2) 0.04841(12) Uani 1 1 d . . . . .
P003 P 0.15934(4) 0.22053(9) 0.57828(3) 0.0401(2) Uani 1 1 d . . . . .
P1 P 0.41821(4) 0.40513(11) 0.33263(3) 0.0442(2) Uani 1 1 d . . . . .
N2 N 0.23809(15) 0.4673(3) 0.67577(12) 0.0462(7) Uani 1 1 d . . . . .
C59 C 0.23243(17) 0.2305(4) 0.55616(13) 0.0444(8) Uani 1 1 d . . . . .
N1 N 0.27632(15) 0.3672(4) 0.37612(13) 0.0583(9) Uani 1 1 d . . . . .
C65 C 0.15217(17) 0.0310(4) 0.58962(14) 0.0451(8) Uani 1 1 d . . . . .
C66 C 0.13852(18) -0.0143(4) 0.63633(14) 0.0458(8) Uani 1 1 d . . . . .
H66 H 0.131743 0.053845 0.661088 0.055 Uiso 1 1 calc R U . . .
C46 C 0.13517(19) 0.4741(4) 0.70972(14) 0.0480(8) Uani 1 1 d . . . . .
C40 C 0.23961(19) 0.5540(4) 0.71750(14) 0.0497(8) Uani 1 1 d . . . . .
C60 C 0.24435(18) 0.3445(4) 0.52643(15) 0.0521(9) Uani 1 1 d . . . . .
H60 H 0.212851 0.411724 0.513966 0.063 Uiso 1 1 calc R U . . .
C18 C 0.44156(18) 0.5165(4) 0.28349(14) 0.0489(8) Uani 1 1 d . . . . .
C53 C 0.10239(16) 0.2641(4) 0.51950(13) 0.0444(8) Uani 1 1 d . . . . .
C11 C 0.2928(2) 0.6314(5) 0.40905(15) 0.0569(10) Uani 1 1 d . . . . .
C41 C 0.1834(2) 0.5548(4) 0.73756(14) 0.0521(9) Uani 1 1 d . . . . .
C30 C 0.38133(17) 0.2555(5) 0.29397(14) 0.0502(9) Uani 1 1 d . . . . .
C45 C 0.0775(2) 0.4699(4) 0.72300(15) 0.0527(9) Uani 1 1 d . . . . .
C58 C 0.09040(16) 0.4078(4) 0.50928(15) 0.0468(8) Uani 1 1 d . . . . .
H58 H 0.110834 0.476904 0.533019 0.056 Uiso 1 1 calc R U . . .
C52 C 0.05963(17) 0.3122(4) 0.64843(14) 0.0459(8) Uani 1 1 d . . . . .
C24 C 0.48901(17) 0.3340(4) 0.37175(15) 0.0477(8) Uani 1 1 d . . . . .
C47 C 0.03471(19) 0.3776(4) 0.68862(15) 0.0510(9) Uani 1 1 d . . . . .
C6 C 0.23552(19) 0.5700(6) 0.40939(15) 0.0619(11) Uani 1 1 d . . . . .
C57 C 0.04930(17) 0.4518(5) 0.46523(16) 0.0522(9) Uani 1 1 d . . . . .
H57 H 0.042832 0.550373 0.458266 0.063 Uiso 1 1 calc R U . . .
C17 C 0.40104(19) 0.7033(5) 0.39749(14) 0.0548(9) Uani 1 1 d . . . . .
C39 C 0.2908(2) 0.6374(5) 0.73615(17) 0.0637(11) Uani 1 1 d . . . . .
H39 H 0.290818 0.699576 0.764507 0.076 Uiso 1 1 calc R U . . .
C51 C 0.02065(17) 0.2216(4) 0.61482(15) 0.0510(9) Uani 1 1 d . . . . .
H51 H 0.035601 0.175318 0.587993 0.061 Uiso 1 1 calc R U . . .
C36 C 0.28777(18) 0.4626(4) 0.65501(16) 0.0515(9) Uani 1 1 d . . . . .
H36 H 0.287160 0.401176 0.626361 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3694(2) 0.8104(5) 0.42059(15) 0.0615(11) Uani 1 1 d . . . . .
C5 C 0.22708(19) 0.4232(6) 0.39301(15) 0.0616(11) Uani 1 1 d . . . . .
C67 C 0.13487(19) -0.1574(4) 0.64658(16) 0.0533(9) Uani 1 1 d . . . . .
H67 H 0.124923 -0.187242 0.678169 0.064 Uiso 1 1 calc R U . . .
C56 C 0.01801(19) 0.3531(5) 0.43175(16) 0.0617(11) Uani 1 1 d . . . . .
H56 H -0.010311 0.382751 0.401477 0.074 Uiso 1 1 calc R U . . .
C23 C 0.4903(2) 0.4813(5) 0.25978(18) 0.0607(10) Uani 1 1 d . . . . .
H23 H 0.512982 0.396547 0.269480 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1740(3) 0.6333(5) 0.78046(17) 0.0672(12) Uani 1 1 d . . . . .
H42 H 0.206262 0.689008 0.800105 0.081 Uiso 1 1 calc R U . . .
C70 C 0.1636(2) -0.0716(4) 0.55478(16) 0.0605(11) Uani 1 1 d . . . . .
H70 H 0.173720 -0.042644 0.523179 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3075(2) 0.7696(5) 0.42538(15) 0.0640(11) Uani 1 1 d . . . . .
C29 C 0.5054(2) 0.3787(5) 0.42306(16) 0.0570(10) Uani 1 1 d . . . . .
H29 H 0.479077 0.441188 0.436540 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3901(2) 0.1166(5) 0.31036(18) 0.0611(10) Uani 1 1 d . . . . .
H31 H 0.421924 0.094219 0.339301 0.073 Uiso 1 1 calc R U . . .
C25 C 0.52817(18) 0.2404(4) 0.35318(16) 0.0538(9) Uani 1 1 d . . . . .
H25 H 0.517414 0.207215 0.318483 0.065 Uiso 1 1 calc R U . . .
C37 C 0.3399(2) 0.5423(5) 0.67297(19) 0.0645(11) Uani 1 1 d . . . . .
H37 H 0.374371 0.535630 0.657110 0.077 Uiso 1 1 calc R U . . .
C50 C -0.03970(19) 0.1971(5) 0.61949(17) 0.0620(10) Uani 1 1 d . . . . .
H50 H -0.065192 0.135315 0.595787 0.074 Uiso 1 1 calc R U . . .
C44 C 0.0689(2) 0.5481(5) 0.76595(17) 0.0666(12) Uani 1 1 d . . . . .
H44 H 0.030344 0.546247 0.775984 0.080 Uiso 1 1 calc R U . . .
C61 C 0.30188(19) 0.3613(5) 0.51470(17) 0.0617(11) Uani 1 1 d . . . . .
H61 H 0.309594 0.440350 0.494596 0.074 Uiso 1 1 calc R U . . .
C54 C 0.0698(2) 0.1646(5) 0.48522(15) 0.0560(9) Uani 1 1 d . . . . .
H54 H 0.076493 0.065784 0.491497 0.067 Uiso 1 1 calc R U . . .
C64 C 0.2793(2) 0.1345(5) 0.57382(19) 0.0609(10) Uani 1 1 d . . . . .
H64 H 0.272369 0.057032 0.594965 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4086(2) 0.6386(5) 0.26744(18) 0.0622(11) Uani 1 1 d . . . . .
H19 H 0.374762 0.663442 0.282326 0.075 Uiso 1 1 calc R U . . .
C48 C -0.0263(2) 0.3537(5) 0.69213(18) 0.0656(12) Uani 1 1 d . . . . .
H48 H -0.042680 0.400887 0.717990 0.079 Uiso 1 1 calc R U . . .
C55 C 0.0277(2) 0.2101(6) 0.44212(17) 0.0674(12) Uani 1 1 d . . . . .
H55 H 0.005137 0.141887 0.419223 0.081 Uiso 1 1 calc R U . . .
C35 C 0.33502(18) 0.2860(5) 0.25124(15) 0.0570(10) Uani 1 1 d . . . . .
H35 H 0.328429 0.381369 0.239470 0.068 Uiso 1 1 calc R U . . .
C68 C 0.14560(19) -0.2583(5) 0.61119(17) 0.0579(10) Uani 1 1 d . . . . .
H68 H 0.142841 -0.356810 0.618394 0.070 Uiso 1 1 calc R U . . .
C21 C 0.4724(2) 0.6897(6) 0.20729(17) 0.0687(12) Uani 1 1 d . . . . .
H21 H 0.482758 0.748647 0.181193 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5054(2) 0.5685(6) 0.22258(19) 0.0715(13) Uani 1 1 d . . . . .
H22 H 0.539131 0.544500 0.207372 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4603(2) 0.7348(5) 0.39263(17) 0.0633(11) Uani 1 1 d . . . . .
H16 H 0.482197 0.666923 0.376886 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5597(2) 0.3327(5) 0.45457(18) 0.0676(12) Uani 1 1 d . . . . .
H28 H 0.570215 0.363454 0.489570 0.081 Uiso 1 1 calc R U . . .
C43 C 0.1169(3) 0.6282(5) 0.79374(18) 0.0739(14) Uani 1 1 d . . . . .
H43 H 0.110633 0.681332 0.822761 0.089 Uiso 1 1 calc R U . . .
C27 C 0.5986(2) 0.2435(6) 0.43587(19) 0.0707(12) Uani 1 1 d . . . . .
H27 H 0.636253 0.214311 0.457466 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1762(2) 0.3384(7) 0.39458(18) 0.0753(15) Uani 1 1 d . . . . .
H4 H 0.141584 0.378780 0.404925 0.090 Uiso 1 1 calc R U . . .
C38 C 0.3410(2) 0.6316(5) 0.7144(2) 0.0685(12) Uani 1 1 d . . . . .
H38 H 0.376120 0.688177 0.727619 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3981(3) 0.9368(5) 0.43792(18) 0.0718(13) Uani 1 1 d . . . . .
H13 H 0.376616 1.006471 0.453168 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4890(3) 0.8627(5) 0.4101(2) 0.0729(13) Uani 1 1 d . . . . .
H15 H 0.529673 0.881025 0.406052 0.088 Uiso 1 1 calc R U . . .
C69 C 0.1603(2) -0.2145(4) 0.56546(18) 0.0632(11) Uani 1 1 d . . . . .
H69 H 0.168215 -0.283052 0.541270 0.076 Uiso 1 1 calc R U . . .
C26 C 0.58231(19) 0.1959(5) 0.38488(18) 0.0628(11) Uani 1 1 d . . . . .
H26 H 0.608639 0.132527 0.371869 0.075 Uiso 1 1 calc R U . . .
C62 C 0.3476(2) 0.2644(6) 0.53200(18) 0.0679(12) Uani 1 1 d . . . . .
H62 H 0.386928 0.276062 0.524012 0.081 Uiso 1 1 calc R U . . .
C20 C 0.4243(3) 0.7257(6) 0.22981(18) 0.0726(13) Uani 1 1 d . . . . .
H20 H 0.401729 0.810331 0.219624 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4581(3) 0.9633(5) 0.43334(19) 0.0780(15) Uani 1 1 d . . . . .
H14 H 0.477785 1.049651 0.446038 0.094 Uiso 1 1 calc R U . . .
C33 C 0.3074(3) 0.0396(6) 0.2431(2) 0.0785(15) Uani 1 1 d . . . . .
H33 H 0.281748 -0.034077 0.225902 0.094 Uiso 1 1 calc R U . . .
C32 C 0.3524(2) 0.0078(5) 0.2847(2) 0.0719(13) Uani 1 1 d . . . . .
H32 H 0.358486 -0.087651 0.296391 0.086 Uiso 1 1 calc R U . . .
C7 C 0.1919(2) 0.6539(6) 0.42701(19) 0.0729(13) Uani 1 1 d . . . . .
H7 H 0.152903 0.615046 0.428342 0.087 Uiso 1 1 calc R U . . .
C49 C -0.06271(19) 0.2618(6) 0.65817(18) 0.0681(12) Uani 1 1 d . . . . .
H49 H -0.103643 0.243109 0.661452 0.082 Uiso 1 1 calc R U . . .
C2 C 0.2242(2) 0.1424(6) 0.3656(2) 0.0766(14) Uani 1 1 d . . . . .
H2 H 0.224525 0.045046 0.356010 0.092 Uiso 1 1 calc R U . . .
C9 C 0.2629(3) 0.8510(6) 0.44320(18) 0.0755(14) Uani 1 1 d . . . . .
H9 H 0.271615 0.945088 0.455654 0.091 Uiso 1 1 calc R U . . .
C8 C 0.2052(3) 0.7888(7) 0.4420(2) 0.0818(16) Uani 1 1 d . . . . .
H8 H 0.174187 0.844669 0.452225 0.098 Uiso 1 1 calc R U . . .
C34 C 0.2983(2) 0.1777(7) 0.22563(18) 0.0731(13) Uani 1 1 d . . . . .
H34 H 0.266992 0.198653 0.196136 0.088 Uiso 1 1 calc R U . . .
C63 C 0.3361(2) 0.1498(5) 0.5611(2) 0.0732(13) Uani 1 1 d . . . . .
H63 H 0.367267 0.081108 0.572374 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1755(2) 0.1991(8) 0.3816(2) 0.0831(15) Uani 1 1 d . . . . .
H3 H 0.141058 0.141442 0.383630 0.100 Uiso 1 1 calc R U . . .
C1 C 0.2738(2) 0.2302(6) 0.36353(18) 0.0672(11) Uani 1 1 d . . . . .
H1 H 0.308029 0.189964 0.352462 0.081 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
Pd2 P003 2.3683(9) . ?
Pd2 N2 2.188(3) . ?
Pd2 C46 1.973(4) . ?
Pd2 C52 2.040(4) . ?
Pd1 P1 2.3732(10) . ?
Pd1 N1 2.210(4) . ?
Pd1 C11 1.968(4) . ?
Pd1 C17 2.034(5) . ?
P003 C59 1.844(4) . ?
P003 C65 1.820(4) . ?
P003 C53 1.832(4) . ?
P1 C18 1.827(4) . ?
P1 C30 1.829(4) . ?
P1 C24 1.820(4) . ?
N2 C40 1.366(5) . ?
N2 C36 1.335(5) . ?
C59 C60 1.387(5) . ?
C59 C64 1.385(6) . ?
N1 C5 1.373(5) . ?
N1 C1 1.328(6) . ?
C65 C66 1.399(5) . ?
C65 C70 1.394(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C46 C41 1.391(6) . ?
C46 C45 1.401(6) . ?
C40 C41 1.460(6) . ?
C40 C39 1.385(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(6) . ?
C18 C23 1.401(6) . ?
C18 C19 1.381(6) . ?
C53 C58 1.392(5) . ?
C53 C54 1.395(5) . ?
C11 C6 1.402(7) . ?
C11 C10 1.387(7) . ?
C41 C42 1.405(6) . ?
C30 C31 1.377(6) . ?
C30 C35 1.389(5) . ?
C45 C47 1.457(6) . ?
C45 C44 1.399(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.384(5) . ?
C52 C47 1.436(5) . ?
C52 C51 1.393(6) . ?
C24 C29 1.393(6) . ?
C24 C25 1.398(6) . ?
C47 C48 1.399(6) . ?
C6 C5 1.447(8) . ?
C6 C7 1.404(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.368(6) . ?
C17 C12 1.438(6) . ?
C17 C16 1.385(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.361(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.394(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(6) . ?
C12 C10 1.460(7) . ?
C12 C13 1.382(7) . ?
C5 C4 1.393(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.378(6) . ?
C10 C9 1.412(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.378(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.386(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.371(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.383(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(7) . ?
C55 H55 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.390(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(7) . ?
C21 C20 1.372(7) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.394(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.370(7) . ?
C43 H43 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.393(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.354(8) . ?
C38 H38 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(8) . ?
C69 H69 0.9500 . ?
C26 H26 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.378(7) . ?
C20 H20 0.9500 . ?
C14 H14 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.355(8) . ?
C33 C34 1.379(8) . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.343(8) . ?
C49 H49 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.354(8) . ?
C2 C1 1.389(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.406(8) . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C63 H63 0.9500 . ?
C3 H3 0.9500 . ?
C1 H1 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
N2 Pd2 P003 105.62(9) . . ?
C46 Pd2 P003 175.99(12) . . ?
C46 Pd2 N2 78.27(15) . . ?
C46 Pd2 C52 79.74(16) . . ?
C52 Pd2 P003 96.39(11) . . ?
C52 Pd2 N2 157.98(14) . . ?
N1 Pd1 P1 103.46(10) . . ?
C11 Pd1 P1 173.17(12) . . ?
C11 Pd1 N1 77.87(17) . . ?
C11 Pd1 C17 80.34(19) . . ?
C17 Pd1 P1 98.63(12) . . ?
C17 Pd1 N1 157.88(15) . . ?
C59 P003 Pd2 117.72(12) . . ?
C65 P003 Pd2 113.29(12) . . ?
C65 P003 C59 102.47(17) . . ?
C65 P003 C53 106.83(17) . . ?
C53 P003 Pd2 112.63(12) . . ?
C53 P003 C59 102.64(16) . . ?
C18 P1 Pd1 113.63(13) . . ?
C18 P1 C30 101.86(17) . . ?
C30 P1 Pd1 112.72(12) . . ?
C24 P1 Pd1 116.02(13) . . ?
C24 P1 C18 105.80(18) . . ?
C24 P1 C30 105.50(18) . . ?
C40 N2 Pd2 112.7(3) . . ?
C36 N2 Pd2 129.1(3) . . ?
C36 N2 C40 118.0(3) . . ?
C60 C59 P003 120.4(3) . . ?
C64 C59 P003 120.8(3) . . ?
C64 C59 C60 118.3(4) . . ?
C5 N1 Pd1 113.0(3) . . ?
C1 N1 Pd1 129.5(3) . . ?
C1 N1 C5 117.4(4) . . ?
C66 C65 P003 119.1(3) . . ?
C70 C65 P003 122.4(3) . . ?
C70 C65 C66 118.4(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C41 C46 Pd2 118.6(3) . . ?
C41 C46 C45 121.9(4) . . ?
C45 C46 Pd2 119.5(3) . . ?
N2 C40 C41 114.8(3) . . ?
N2 C40 C39 120.3(4) . . ?
C39 C40 C41 124.9(4) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(4) . . ?
C61 C60 H60 119.7 . . ?
C23 C18 P1 123.1(3) . . ?
C19 C18 P1 118.9(3) . . ?
C19 C18 C23 118.0(4) . . ?
C58 C53 P003 116.8(3) . . ?
C58 C53 C54 118.2(4) . . ?
C54 C53 P003 124.9(3) . . ?
C6 C11 Pd1 118.2(3) . . ?
C10 C11 Pd1 118.9(3) . . ?
C10 C11 C6 122.7(4) . . ?
C46 C41 C40 115.5(3) . . ?
C46 C41 C42 119.0(4) . . ?
C42 C41 C40 125.5(4) . . ?
C31 C30 P1 122.5(3) . . ?
C31 C30 C35 118.9(4) . . ?
C35 C30 P1 117.6(3) . . ?
C46 C45 C47 112.0(3) . . ?
C44 C45 C46 118.6(4) . . ?
C44 C45 C47 129.4(4) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 C53 121.3(4) . . ?
C57 C58 H58 119.4 . . ?
C47 C52 Pd2 114.4(3) . . ?
C51 C52 Pd2 129.0(3) . . ?
C51 C52 C47 116.6(4) . . ?
C29 C24 P1 117.3(3) . . ?
C29 C24 C25 118.5(4) . . ?
C25 C24 P1 124.1(3) . . ?
C52 C47 C45 114.4(3) . . ?
C48 C47 C45 124.8(4) . . ?
C48 C47 C52 120.8(4) . . ?
C11 C6 C5 116.9(4) . . ?
C11 C6 C7 117.7(5) . . ?
C7 C6 C5 125.4(5) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C12 C17 Pd1 113.8(3) . . ?
C16 C17 Pd1 129.3(3) . . ?
C16 C17 C12 116.9(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.9(4) . . ?
C38 C39 H39 119.6 . . ?
C52 C51 H51 119.1 . . ?
C52 C51 C50 121.8(4) . . ?
C50 C51 H51 119.1 . . ?
N2 C36 H36 118.3 . . ?
N2 C36 C37 123.4(4) . . ?
C37 C36 H36 118.3 . . ?
C17 C12 C10 114.1(4) . . ?
C13 C12 C17 120.6(5) . . ?
C13 C12 C10 125.3(4) . . ?
N1 C5 C6 113.7(4) . . ?
N1 C5 C4 120.0(5) . . ?
C4 C5 C6 126.3(4) . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.6(4) . . ?
C68 C67 H67 119.7 . . ?
C57 C56 H56 120.1 . . ?
C57 C56 C55 119.7(4) . . ?
C55 C56 H56 120.1 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.0(4) . . ?
C43 C42 H42 120.5 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 121.0(4) . . ?
C69 C70 H70 119.5 . . ?
C11 C10 C12 112.6(4) . . ?
C11 C10 C9 118.4(5) . . ?
C9 C10 C12 129.0(5) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.5(5) . . ?
C38 C37 H37 120.8 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.3(4) . . ?
C62 C61 H61 119.9 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C59 C64 H64 119.6 . . ?
C63 C64 C59 120.8(4) . . ?
C63 C64 H64 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C56 C55 C54 121.1(4) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C30 C35 H35 119.9 . . ?
C30 C35 C34 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.2(5) . . ?
C15 C16 H16 118.9 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(4) . . ?
C44 C43 H43 119.0 . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C70 C69 C68 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(4) . . ?
C63 C62 H62 120.2 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(5) . . ?
C34 C33 H33 119.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C3 C2 H2 120.9 . . ?
C3 C2 C1 118.3(6) . . ?
C1 C2 H2 120.9 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C7 C8 C9 122.8(5) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C64 C63 H63 119.8 . . ?
C62 C63 C64 120.3(4) . . ?
C62 C63 H63 119.8 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C1 C2 123.9(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd2 P003 C59 C60 -78.1(3) . . . . ?
Pd2 P003 C59 C64 94.1(3) . . . . ?
Pd2 P003 C65 C66 3.2(4) . . . . ?
Pd2 P003 C65 C70 -172.6(3) . . . . ?
Pd2 P003 C53 C58 41.8(3) . . . . ?
Pd2 P003 C53 C54 -137.0(3) . . . . ?
Pd2 N2 C40 C41 2.5(4) . . . . ?
Pd2 N2 C40 C39 -174.6(3) . . . . ?
Pd2 N2 C36 C37 175.0(3) . . . . ?
Pd2 C46 C41 C40 2.9(5) . . . . ?
Pd2 C46 C41 C42 -179.5(3) . . . . ?
Pd2 C46 C45 C47 0.5(4) . . . . ?
Pd2 C46 C45 C44 179.2(3) . . . . ?
Pd2 C52 C47 C45 0.7(4) . . . . ?
Pd2 C52 C47 C48 179.4(3) . . . . ?
Pd2 C52 C51 C50 179.3(3) . . . . ?
Pd1 P1 C18 C23 165.9(3) . . . . ?
Pd1 P1 C18 C19 -16.5(4) . . . . ?
Pd1 P1 C30 C31 -99.8(3) . . . . ?
Pd1 P1 C30 C35 68.8(3) . . . . ?
Pd1 P1 C24 C29 -13.6(4) . . . . ?
Pd1 P1 C24 C25 167.8(3) . . . . ?
Pd1 N1 C5 C6 -0.9(4) . . . . ?
Pd1 N1 C5 C4 -179.0(3) . . . . ?
Pd1 N1 C1 C2 177.2(4) . . . . ?
Pd1 C11 C6 C5 7.4(5) . . . . ?
Pd1 C11 C6 C7 -174.5(3) . . . . ?
Pd1 C11 C10 C12 -4.4(5) . . . . ?
Pd1 C11 C10 C9 174.9(3) . . . . ?
Pd1 C17 C12 C10 -0.9(4) . . . . ?
Pd1 C17 C12 C13 176.7(3) . . . . ?
Pd1 C17 C16 C15 -176.5(3) . . . . ?
P003 C59 C60 C61 172.5(3) . . . . ?
P003 C59 C64 C63 -173.9(4) . . . . ?
P003 C65 C66 C67 -177.8(3) . . . . ?
P003 C65 C70 C69 177.2(4) . . . . ?
P003 C53 C58 C57 178.4(3) . . . . ?
P003 C53 C54 C55 179.8(3) . . . . ?
P1 C18 C23 C22 179.3(4) . . . . ?
P1 C18 C19 C20 -179.3(4) . . . . ?
P1 C30 C31 C32 167.8(3) . . . . ?
P1 C30 C35 C34 -169.0(3) . . . . ?
P1 C24 C29 C28 -177.7(4) . . . . ?
P1 C24 C25 C26 177.3(3) . . . . ?
N2 C40 C41 C46 -3.6(5) . . . . ?
N2 C40 C41 C42 179.0(4) . . . . ?
N2 C40 C39 C38 -2.0(7) . . . . ?
N2 C36 C37 C38 -0.1(7) . . . . ?
C59 P003 C65 C66 131.1(3) . . . . ?
C59 P003 C65 C70 -44.8(4) . . . . ?
C59 P003 C53 C58 -85.8(3) . . . . ?
C59 P003 C53 C54 95.5(4) . . . . ?
C59 C60 C61 C62 0.6(7) . . . . ?
C59 C64 C63 C62 2.4(8) . . . . ?
N1 C5 C4 C3 2.6(7) . . . . ?
C65 P003 C59 C60 156.9(3) . . . . ?
C65 P003 C59 C64 -30.9(4) . . . . ?
C65 P003 C53 C58 166.8(3) . . . . ?
C65 P003 C53 C54 -12.0(4) . . . . ?
C65 C66 C67 C68 1.0(6) . . . . ?
C65 C70 C69 C68 0.0(8) . . . . ?
C66 C65 C70 C69 1.3(7) . . . . ?
C66 C67 C68 C69 0.3(7) . . . . ?
C46 C41 C42 C43 -0.1(6) . . . . ?
C46 C45 C47 C52 -0.7(5) . . . . ?
C46 C45 C47 C48 -179.3(4) . . . . ?
C46 C45 C44 C43 0.7(6) . . . . ?
C40 N2 C36 C37 -1.1(6) . . . . ?
C40 C41 C42 C43 177.2(4) . . . . ?
C40 C39 C38 C37 0.8(7) . . . . ?
C60 C59 C64 C63 -1.6(7) . . . . ?
C60 C61 C62 C63 0.1(8) . . . . ?
C18 P1 C30 C31 138.1(4) . . . . ?
C18 P1 C30 C35 -53.3(3) . . . . ?
C18 P1 C24 C29 113.3(3) . . . . ?
C18 P1 C24 C25 -65.2(4) . . . . ?
C18 C23 C22 C21 -1.4(8) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C53 P003 C59 C60 46.2(3) . . . . ?
C53 P003 C59 C64 -141.6(3) . . . . ?
C53 P003 C65 C66 -121.4(3) . . . . ?
C53 P003 C65 C70 62.7(4) . . . . ?
C53 C58 C57 C56 2.3(6) . . . . ?
C53 C54 C55 C56 1.1(7) . . . . ?
C11 C6 C5 N1 -3.9(5) . . . . ?
C11 C6 C5 C4 174.1(4) . . . . ?
C11 C6 C7 C8 1.1(7) . . . . ?
C11 C10 C9 C8 -1.8(6) . . . . ?
C41 C46 C45 C47 -179.5(3) . . . . ?
C41 C46 C45 C44 -0.8(6) . . . . ?
C41 C40 C39 C38 -178.8(4) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C30 P1 C18 C23 -72.6(4) . . . . ?
C30 P1 C18 C19 105.0(4) . . . . ?
C30 P1 C24 C29 -139.2(3) . . . . ?
C30 P1 C24 C25 42.2(4) . . . . ?
C30 C31 C32 C33 0.6(7) . . . . ?
C30 C35 C34 C33 0.8(7) . . . . ?
C45 C46 C41 C40 -177.1(3) . . . . ?
C45 C46 C41 C42 0.6(6) . . . . ?
C45 C47 C48 C49 -178.7(4) . . . . ?
C45 C44 C43 C42 -0.3(8) . . . . ?
C58 C53 C54 C55 1.1(6) . . . . ?
C58 C57 C56 C55 -0.1(6) . . . . ?
C52 C47 C48 C49 2.7(6) . . . . ?
C52 C51 C50 C49 -0.5(7) . . . . ?
C24 P1 C18 C23 37.4(4) . . . . ?
C24 P1 C18 C19 -144.9(3) . . . . ?
C24 P1 C30 C31 27.8(4) . . . . ?
C24 P1 C30 C35 -163.6(3) . . . . ?
C24 C29 C28 C27 0.5(7) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C47 C45 C44 C43 179.1(4) . . . . ?
C47 C52 C51 C50 0.8(6) . . . . ?
C47 C48 C49 C50 -2.3(7) . . . . ?
C6 C11 C10 C12 -179.0(4) . . . . ?
C6 C11 C10 C9 0.3(6) . . . . ?
C6 C5 C4 C3 -175.2(5) . . . . ?
C6 C7 C8 C9 -2.9(8) . . . . ?
C57 C56 C55 C54 -1.6(7) . . . . ?
C17 C12 C10 C11 3.3(5) . . . . ?
C17 C12 C10 C9 -175.9(4) . . . . ?
C17 C12 C13 C14 0.1(7) . . . . ?
C17 C16 C15 C14 0.2(7) . . . . ?
C39 C40 C41 C46 173.4(4) . . . . ?
C39 C40 C41 C42 -4.0(7) . . . . ?
C51 C52 C47 C45 179.3(3) . . . . ?
C51 C52 C47 C48 -2.0(6) . . . . ?
C51 C50 C49 C48 1.2(7) . . . . ?
C36 N2 C40 C41 179.2(3) . . . . ?
C36 N2 C40 C39 2.1(5) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
C12 C17 C16 C15 1.3(6) . . . . ?
C12 C10 C9 C8 177.3(4) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C5 N1 C1 C2 1.2(7) . . . . ?
C5 C6 C7 C8 179.0(5) . . . . ?
C5 C4 C3 C2 -1.7(8) . . . . ?
C67 C68 C69 C70 -0.8(7) . . . . ?
C23 C18 C19 C20 -1.5(7) . . . . ?
C70 C65 C66 C67 -1.8(6) . . . . ?
C10 C11 C6 C5 -177.9(4) . . . . ?
C10 C11 C6 C7 0.2(6) . . . . ?
C10 C12 C13 C14 177.4(4) . . . . ?
C10 C9 C8 C7 3.2(8) . . . . ?
C29 C24 C25 C26 -1.2(6) . . . . ?
C29 C28 C27 C26 -1.6(8) . . . . ?
C31 C30 C35 C34 0.0(6) . . . . ?
C25 C24 C29 C28 0.9(6) . . . . ?
C44 C45 C47 C52 -179.3(4) . . . . ?
C44 C45 C47 C48 2.1(7) . . . . ?
C61 C62 C63 C64 -1.6(8) . . . . ?
C54 C53 C58 C57 -2.8(5) . . . . ?
C64 C59 C60 C61 0.1(6) . . . . ?
C19 C18 C23 C22 1.6(7) . . . . ?
C35 C30 C31 C32 -0.7(6) . . . . ?
C22 C21 C20 C19 -0.9(8) . . . . ?
C16 C17 C12 C10 -179.0(4) . . . . ?
C16 C17 C12 C13 -1.4(6) . . . . ?
C16 C15 C14 C13 -1.5(7) . . . . ?
C28 C27 C26 C25 1.3(7) . . . . ?
C13 C12 C10 C11 -174.2(4) . . . . ?
C13 C12 C10 C9 6.6(7) . . . . ?
C20 C21 C22 C23 1.0(8) . . . . ?
C32 C33 C34 C35 -1.0(8) . . . . ?
C7 C6 C5 N1 178.2(4) . . . . ?
C7 C6 C5 C4 -3.8(7) . . . . ?
C34 C33 C32 C31 0.3(8) . . . . ?
C3 C2 C1 N1 -0.3(8) . . . . ?
C1 N1 C5 C6 175.8(4) . . . . ?
C1 N1 C5 C4 -2.3(6) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
