# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_pCpd3py
_database_code_depnum_ccdc_archive 'CCDC 1951959'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H22 N2'
_chemical_formula_moiety         'C26 H22 N2'
_chemical_formula_weight         362.47
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pbca
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2170(13)
_cell_length_b                   13.2161(15)
_cell_length_c                   23.200(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3745.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6110
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.997

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            43250
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3438
_reflns_number_gt                2736
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0870
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3438
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0446P)²+0.8460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
N9 N -0.06077(10) 0.05474(9) 0.07284(5) 0.0402(3) Uani 1 1 d . . . . .
N23 N 0.16822(9) -0.01908(8) 0.25373(5) 0.0365(3) Uani 1 1 d . . . . .
C1 C 0.24921(11) 0.23724(10) 0.04558(6) 0.0352(3) Uani 1 1 d . . . . .
C2 C 0.18741(11) 0.22322(10) 0.09614(6) 0.0307(3) Uani 1 1 d . . . . .
C3 C 0.23662(11) 0.24443(9) 0.14928(6) 0.0308(3) Uani 1 1 d . . . . .
H3 H 0.195258 0.235034 0.183542 0.037 Uiso 1 1 calc R U . . .
C4 C 0.34421(11) 0.27885(9) 0.15371(6) 0.0326(3) Uani 1 1 d . . . . .
C5 C 0.39117(12) 0.31642(10) 0.10352(7) 0.0377(3) Uani 1 1 d . . . . .
H5 H 0.455637 0.356449 0.105575 0.045 Uiso 1 1 calc R U . . .
C6 C 0.34423(12) 0.29563(11) 0.05064(7) 0.0389(3) Uani 1 1 d . . . . .
H6 H 0.377456 0.321739 0.016737 0.047 Uiso 1 1 calc R U . . .
C7 C 0.07376(11) 0.18242(10) 0.09732(6) 0.0311(3) Uani 1 1 d . . . . .
C8 C 0.04106(11) 0.09249(10) 0.07078(6) 0.0348(3) Uani 1 1 d . . . . .
H8 H 0.094607 0.055549 0.049832 0.042 Uiso 1 1 calc R U . . .
C10 C -0.13476(12) 0.10762(12) 0.10270(6) 0.0402(4) Uani 1 1 d . . . . .
H10 H -0.207561 0.082552 0.104457 0.048 Uiso 1 1 calc R U . . .
C11 C -0.11118(12) 0.19634(13) 0.13103(6) 0.0422(4) Uani 1 1 d . . . . .
H11 H -0.166289 0.231035 0.152104 0.051 Uiso 1 1 calc R U . . .
C12 C -0.00619(11) 0.23402(12) 0.12831(6) 0.0386(3) Uani 1 1 d . . . . .
H12 H 0.011641 0.295244 0.147599 0.046 Uiso 1 1 calc R U . . .
C13 C 0.41137(11) 0.25662(11) 0.20695(6) 0.0368(3) Uani 1 1 d . . . . .
H13A H 0.362265 0.231149 0.237634 0.044 Uiso 1 1 calc R U . . .
H13B H 0.444811 0.320338 0.220847 0.044 Uiso 1 1 calc R U . . .
C14 C 0.50450(11) 0.17669(10) 0.19613(6) 0.0359(3) Uani 1 1 d . . . . .
H14A H 0.574283 0.212478 0.188713 0.043 Uiso 1 1 calc R U . . .
H14B H 0.514076 0.134829 0.231154 0.043 Uiso 1 1 calc R U . . .
C15 C 0.47852(10) 0.10857(10) 0.14546(6) 0.0325(3) Uani 1 1 d . . . . .
C16 C 0.38597(10) 0.04440(9) 0.14495(6) 0.0298(3) Uani 1 1 d . . . . .
C17 C 0.33607(11) 0.02297(10) 0.09225(6) 0.0334(3) Uani 1 1 d . . . . .
H17 H 0.273831 -0.020113 0.091746 0.040 Uiso 1 1 calc R U . . .
C18 C 0.37426(12) 0.06253(11) 0.04035(6) 0.0375(3) Uani 1 1 d . . . . .
C19 C 0.47845(12) 0.10507(11) 0.04086(7) 0.0411(4) Uani 1 1 d . . . . .
H19 H 0.515000 0.118875 0.005579 0.049 Uiso 1 1 calc R U . . .
C20 C 0.52883(11) 0.12725(10) 0.09279(7) 0.0387(4) Uani 1 1 d . . . . .
H20 H 0.600029 0.156154 0.092418 0.046 Uiso 1 1 calc R U . . .
C21 C 0.33392(10) 0.00914(9) 0.19904(6) 0.0292(3) Uani 1 1 d . . . . .
C22 C 0.22055(10) 0.01071(10) 0.20629(6) 0.0317(3) Uani 1 1 d . . . . .
H22 H 0.177488 0.034821 0.175082 0.038 Uiso 1 1 calc R U . . .
C24 C 0.22957(12) -0.05413(11) 0.29689(7) 0.0393(3) Uani 1 1 d . . . . .
H24 H 0.193990 -0.075240 0.331255 0.047 Uiso 1 1 calc R U . . .
C25 C 0.34216(12) -0.06125(11) 0.29412(6) 0.0389(3) Uani 1 1 d . . . . .
H25 H 0.382600 -0.088093 0.325575 0.047 Uiso 1 1 calc R U . . .
C26 C 0.39503(11) -0.02876(10) 0.24494(6) 0.0343(3) Uani 1 1 d . . . . .
H26 H 0.472545 -0.032198 0.242382 0.041 Uiso 1 1 calc R U . . .
C27 C 0.29758(13) 0.07419(12) -0.01014(6) 0.0456(4) Uani 1 1 d . . . . .
H27A H 0.244077 0.017936 -0.009644 0.055 Uiso 1 1 calc R U . . .
H27B H 0.340211 0.068968 -0.046309 0.055 Uiso 1 1 calc R U . . .
C28 C 0.23287(13) 0.17892(12) -0.00989(6) 0.0427(4) Uani 1 1 d . . . . .
H28A H 0.258122 0.220780 -0.042682 0.051 Uiso 1 1 calc R U . . .
H28B H 0.153810 0.165499 -0.015298 0.051 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
N9 C10 1.3363(19) . ?
N9 C8 1.3412(18) . ?
N23 C22 1.3323(18) . ?
N23 C24 1.3338(18) . ?
C1 C6 1.399(2) . ?
C1 C2 1.4073(19) . ?
C1 C28 1.513(2) . ?
C2 C3 1.3999(18) . ?
C2 C7 1.4897(19) . ?
C3 C4 1.3948(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 C13 1.5117(19) . ?
C5 C6 1.382(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.3914(19) . ?
C7 C8 1.397(2) . ?
C8 H8 0.9500 . ?
C10 C11 1.375(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.5728(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5141(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.390(2) . ?
C15 C16 1.4135(18) . ?
C16 C17 1.3951(19) . ?
C16 C21 1.4821(19) . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 C27 1.508(2) . ?
C19 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.3935(19) . ?
C21 C22 1.3954(18) . ?
C22 H22 0.9500 . ?
C24 C25 1.380(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.594(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N9 C8 116.83(13) . . ?
C22 N23 C24 116.95(12) . . ?
C6 C1 C2 116.61(13) . . ?
C6 C1 C28 117.50(13) . . ?
C2 C1 C28 124.82(13) . . ?
C3 C2 C1 118.51(12) . . ?
C3 C2 C7 117.16(12) . . ?
C1 C2 C7 124.26(12) . . ?
C4 C3 C2 122.34(13) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 116.35(13) . . ?
C5 C4 C13 122.00(12) . . ?
C3 C4 C13 120.55(13) . . ?
C6 C5 C4 120.10(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 121.91(14) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C12 C7 C8 116.36(13) . . ?
C12 C7 C2 119.10(12) . . ?
C8 C7 C2 124.50(12) . . ?
N9 C8 C7 124.48(13) . . ?
N9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
N9 C10 C11 123.52(14) . . ?
N9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 118.79(14) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C7 120.02(14) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C4 C13 C14 113.13(11) . . ?
C4 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C4 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 111.81(11) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 116.92(13) . . ?
C20 C15 C14 118.96(12) . . ?
C16 C15 C14 122.08(12) . . ?
C17 C16 C15 118.61(12) . . ?
C17 C16 C21 119.39(11) . . ?
C15 C16 C21 121.64(12) . . ?
C18 C17 C16 122.33(13) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 116.78(14) . . ?
C19 C18 C27 122.26(14) . . ?
C17 C18 C27 120.11(13) . . ?
C20 C19 C18 119.98(14) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 122.07(13) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C26 C21 C22 116.42(13) . . ?
C26 C21 C16 122.02(12) . . ?
C22 C21 C16 121.55(12) . . ?
N23 C22 C21 124.85(13) . . ?
N23 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
N23 C24 C25 123.28(14) . . ?
N23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 118.93(13) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 119.54(13) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C18 C27 C28 113.21(12) . . ?
C18 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C18 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C1 C28 C27 112.33(12) . . ?
C1 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C1 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -16.19(18) . . . . ?
C28 C1 C2 C3 151.66(13) . . . . ?
C6 C1 C2 C7 166.80(12) . . . . ?
C28 C1 C2 C7 -25.3(2) . . . . ?
C1 C2 C3 C4 0.05(19) . . . . ?
C7 C2 C3 C4 177.27(11) . . . . ?
C2 C3 C4 C5 16.37(18) . . . . ?
C2 C3 C4 C13 -151.89(12) . . . . ?
C3 C4 C5 C6 -16.33(19) . . . . ?
C13 C4 C5 C6 151.74(13) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C2 C1 C6 C5 16.4(2) . . . . ?
C28 C1 C6 C5 -152.34(13) . . . . ?
C3 C2 C7 C12 52.45(17) . . . . ?
C1 C2 C7 C12 -130.50(14) . . . . ?
C3 C2 C7 C8 -125.21(14) . . . . ?
C1 C2 C7 C8 51.83(19) . . . . ?
C10 N9 C8 C7 -0.3(2) . . . . ?
C12 C7 C8 N9 0.9(2) . . . . ?
C2 C7 C8 N9 178.58(13) . . . . ?
C8 N9 C10 C11 -0.5(2) . . . . ?
N9 C10 C11 C12 0.7(2) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C8 C7 C12 C11 -0.7(2) . . . . ?
C2 C7 C12 C11 -178.52(13) . . . . ?
C5 C4 C13 C14 -59.09(17) . . . . ?
C3 C4 C13 C14 108.50(14) . . . . ?
C4 C13 C14 C15 -24.25(17) . . . . ?
C13 C14 C15 C20 101.44(14) . . . . ?
C13 C14 C15 C16 -61.81(17) . . . . ?
C20 C15 C16 C17 -14.48(18) . . . . ?
C14 C15 C16 C17 149.08(13) . . . . ?
C20 C15 C16 C21 172.45(11) . . . . ?
C14 C15 C16 C21 -23.98(18) . . . . ?
C15 C16 C17 C18 0.02(19) . . . . ?
C21 C16 C17 C18 173.25(12) . . . . ?
C16 C17 C18 C19 14.53(19) . . . . ?
C16 C17 C18 C27 -155.14(13) . . . . ?
C17 C18 C19 C20 -14.4(2) . . . . ?
C27 C18 C19 C20 155.03(14) . . . . ?
C18 C19 C20 C15 -0.1(2) . . . . ?
C16 C15 C20 C19 14.78(19) . . . . ?
C14 C15 C20 C19 -149.32(13) . . . . ?
C17 C16 C21 C26 140.56(13) . . . . ?
C15 C16 C21 C26 -46.43(17) . . . . ?
C17 C16 C21 C22 -38.40(18) . . . . ?
C15 C16 C21 C22 134.61(13) . . . . ?
C24 N23 C22 C21 -0.95(19) . . . . ?
C26 C21 C22 N23 1.45(19) . . . . ?
C16 C21 C22 N23 -179.53(12) . . . . ?
C22 N23 C24 C25 -0.5(2) . . . . ?
N23 C24 C25 C26 1.4(2) . . . . ?
C24 C25 C26 C21 -0.8(2) . . . . ?
C22 C21 C26 C25 -0.49(18) . . . . ?
C16 C21 C26 C25 -179.50(12) . . . . ?
C19 C18 C27 C28 -82.06(17) . . . . ?
C17 C18 C27 C28 87.03(16) . . . . ?
C6 C1 C28 C27 82.45(16) . . . . ?
C2 C1 C28 C27 -85.31(17) . . . . ?
C18 C27 C28 C1 -8.74(18) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/heptane'
####################################################################### 
# 
# 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_pCpd4py
_database_code_depnum_ccdc_archive 'CCDC 1951960'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H22 N2'
_chemical_formula_moiety         'C26 H22 N2'
_chemical_formula_weight         362.47
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.8591(18)
_cell_length_b                   9.4365(15)
_cell_length_c                   18.529(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.737(4)
_cell_angle_gamma                90.0000
_cell_volume                     1894.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4107
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768.00
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            22348
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3470
_reflns_number_gt                2813
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0941
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3470
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0506P)²+0.4582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
N10 N -0.21841(11) 0.14248(14) 0.69923(8) 0.0446(3) Uani 1 1 d . . . . .
N24 N 0.02512(13) 0.69485(14) 0.55250(7) 0.0468(3) Uani 1 1 d . . . . .
C1 C 0.25234(12) 0.00692(13) 0.68253(7) 0.0288(3) Uani 1 1 d . . . . .
C2 C 0.15320(12) 0.06558(13) 0.63991(7) 0.0268(3) Uani 1 1 d . . . . .
C3 C 0.17385(12) 0.11576(14) 0.57073(7) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.107077 0.155864 0.541979 0.033 Uiso 1 1 calc R U . . .
C4 C 0.28982(12) 0.10849(14) 0.54285(7) 0.0295(3) Uani 1 1 d . . . . .
C5 C 0.37590(12) 0.01960(15) 0.57840(8) 0.0333(3) Uani 1 1 d . . . . .
H5 H 0.448133 -0.007054 0.555468 0.040 Uiso 1 1 calc R U . . .
C6 C 0.35702(12) -0.03025(15) 0.64695(8) 0.0325(3) Uani 1 1 d . . . . .
H6 H 0.416674 -0.091220 0.670378 0.039 Uiso 1 1 calc R U . . .
C7 C 0.02654(12) 0.08741(14) 0.66467(7) 0.0287(3) Uani 1 1 d . . . . .
C8 C -0.00007(13) 0.15756(15) 0.72778(7) 0.0331(3) Uani 1 1 d . . . . .
H8 H 0.064942 0.188281 0.760898 0.040 Uiso 1 1 calc R U . . .
C9 C -0.12168(14) 0.18245(16) 0.74216(8) 0.0387(4) Uani 1 1 d . . . . .
H9 H -0.137056 0.231267 0.785502 0.046 Uiso 1 1 calc R U . . .
C11 C -0.19229(14) 0.07227(17) 0.63972(10) 0.0450(4) Uani 1 1 d . . . . .
H11 H -0.259447 0.040511 0.608436 0.054 Uiso 1 1 calc R U . . .
C12 C -0.07435(13) 0.04250(16) 0.62037(8) 0.0375(3) Uani 1 1 d . . . . .
H12 H -0.062187 -0.008261 0.577132 0.045 Uiso 1 1 calc R U . . .
C13 C 0.32464(13) 0.21423(16) 0.48665(8) 0.0368(3) Uani 1 1 d . . . . .
H13A H 0.248445 0.249343 0.460299 0.044 Uiso 1 1 calc R U . . .
H13B H 0.374467 0.165550 0.451256 0.044 Uiso 1 1 calc R U . . .
C14 C 0.40023(15) 0.34522(17) 0.51920(9) 0.0440(4) Uani 1 1 d . . . . .
H14A H 0.486184 0.338998 0.504655 0.053 Uiso 1 1 calc R U . . .
H14B H 0.363701 0.433543 0.498435 0.053 Uiso 1 1 calc R U . . .
C15 C 0.40188(13) 0.35317(15) 0.60066(8) 0.0364(3) Uani 1 1 d . . . . .
C16 C 0.29887(12) 0.39824(14) 0.63731(8) 0.0320(3) Uani 1 1 d . . . . .
C17 C 0.28252(13) 0.34374(15) 0.70574(7) 0.0325(3) Uani 1 1 d . . . . .
H17 H 0.212564 0.373016 0.730141 0.039 Uiso 1 1 calc R U . . .
C18 C 0.36461(13) 0.24794(16) 0.73996(8) 0.0359(3) Uani 1 1 d . . . . .
C19 C 0.47846(13) 0.23214(17) 0.71045(9) 0.0425(4) Uani 1 1 d . . . . .
H19 H 0.544412 0.186063 0.737276 0.051 Uiso 1 1 calc R U . . .
C20 C 0.49518(13) 0.28381(17) 0.64190(9) 0.0430(4) Uani 1 1 d . . . . .
H20 H 0.573134 0.271514 0.622273 0.052 Uiso 1 1 calc R U . . .
C21 C 0.20393(13) 0.49622(15) 0.60448(7) 0.0326(3) Uani 1 1 d . . . . .
C22 C 0.07813(13) 0.47076(15) 0.60751(7) 0.0338(3) Uani 1 1 d . . . . .
H22 H 0.050096 0.384907 0.627614 0.041 Uiso 1 1 calc R U . . .
C23 C -0.00560(15) 0.57106(17) 0.58112(8) 0.0407(4) Uani 1 1 d . . . . .
H23 H -0.090894 0.550597 0.583486 0.049 Uiso 1 1 calc R U . . .
C25 C 0.14603(17) 0.71835(17) 0.54923(9) 0.0468(4) Uani 1 1 d . . . . .
H25 H 0.171064 0.805294 0.528885 0.056 Uiso 1 1 calc R U . . .
C26 C 0.23671(15) 0.62433(16) 0.57353(8) 0.0409(4) Uani 1 1 d . . . . .
H26 H 0.321196 0.646775 0.569201 0.049 Uiso 1 1 calc R U . . .
C27 C 0.32275(15) 0.14814(17) 0.79694(8) 0.0412(4) Uani 1 1 d . . . . .
H27A H 0.261904 0.197395 0.825584 0.049 Uiso 1 1 calc R U . . .
H27B H 0.394508 0.122986 0.830172 0.049 Uiso 1 1 calc R U . . .
C28 C 0.26220(13) 0.00659(15) 0.76426(7) 0.0345(3) Uani 1 1 d . . . . .
H28A H 0.312609 -0.075527 0.781566 0.041 Uiso 1 1 calc R U . . .
H28B H 0.178764 -0.004671 0.782073 0.041 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
N10 C9 1.330(2) . ?
N10 C11 1.333(2) . ?
N24 C23 1.334(2) . ?
N24 C25 1.337(2) . ?
C1 C6 1.3955(19) . ?
C1 C2 1.4065(18) . ?
C1 C28 1.5111(19) . ?
C2 C3 1.3983(19) . ?
C2 C7 1.4923(18) . ?
C3 C4 1.3936(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3897(19) . ?
C4 C13 1.5081(19) . ?
C5 C6 1.382(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3904(19) . ?
C7 C12 1.392(2) . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.581(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.510(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.392(2) . ?
C15 C16 1.412(2) . ?
C16 C17 1.390(2) . ?
C16 C21 1.485(2) . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 C27 1.507(2) . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.380(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.379(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.591(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N10 C11 115.68(13) . . ?
C23 N24 C25 115.78(13) . . ?
C6 C1 C2 116.80(12) . . ?
C6 C1 C28 117.79(12) . . ?
C2 C1 C28 124.41(12) . . ?
C3 C2 C1 119.03(12) . . ?
C3 C2 C7 116.18(11) . . ?
C1 C2 C7 124.67(12) . . ?
C4 C3 C2 121.74(12) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 116.75(12) . . ?
C5 C4 C13 122.38(12) . . ?
C3 C4 C13 119.78(12) . . ?
C6 C5 C4 120.37(12) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 121.52(13) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C12 116.26(12) . . ?
C8 C7 C2 124.78(12) . . ?
C12 C7 C2 118.85(12) . . ?
C9 C8 C7 119.72(13) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N10 C9 C8 124.26(14) . . ?
N10 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
N10 C11 C12 124.53(15) . . ?
N10 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C7 119.51(14) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C4 C13 C14 113.65(12) . . ?
C4 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C4 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 113.08(12) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 116.66(14) . . ?
C20 C15 C14 119.09(13) . . ?
C16 C15 C14 122.53(13) . . ?
C17 C16 C15 118.66(13) . . ?
C17 C16 C21 118.51(12) . . ?
C15 C16 C21 122.76(13) . . ?
C16 C17 C18 122.63(13) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 116.69(14) . . ?
C19 C18 C27 121.63(14) . . ?
C17 C18 C27 120.75(13) . . ?
C20 C19 C18 119.72(14) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 122.37(14) . . ?
C19 C20 H20 118.8 . . ?
C15 C20 H20 118.8 . . ?
C22 C21 C26 116.35(13) . . ?
C22 C21 C16 122.21(12) . . ?
C26 C21 C16 121.28(13) . . ?
C23 C22 C21 119.55(14) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N24 C23 C22 124.44(15) . . ?
N24 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
N24 C25 C26 124.13(15) . . ?
N24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C25 C26 C21 119.74(15) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C18 C27 C28 113.21(11) . . ?
C18 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C18 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C1 C28 C27 112.35(12) . . ?
C1 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C1 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -15.75(18) . . . . ?
C28 C1 C2 C3 152.53(13) . . . . ?
C6 C1 C2 C7 168.32(12) . . . . ?
C28 C1 C2 C7 -23.4(2) . . . . ?
C1 C2 C3 C4 0.33(19) . . . . ?
C7 C2 C3 C4 176.60(12) . . . . ?
C2 C3 C4 C5 15.27(19) . . . . ?
C2 C3 C4 C13 -153.09(13) . . . . ?
C3 C4 C5 C6 -15.28(19) . . . . ?
C13 C4 C5 C6 152.76(14) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C2 C1 C6 C5 15.9(2) . . . . ?
C28 C1 C6 C5 -153.13(13) . . . . ?
C3 C2 C7 C8 -124.04(14) . . . . ?
C1 C2 C7 C8 52.00(19) . . . . ?
C3 C2 C7 C12 52.04(17) . . . . ?
C1 C2 C7 C12 -131.92(14) . . . . ?
C12 C7 C8 C9 -1.85(19) . . . . ?
C2 C7 C8 C9 174.33(13) . . . . ?
C11 N10 C9 C8 1.1(2) . . . . ?
C7 C8 C9 N10 0.5(2) . . . . ?
C9 N10 C11 C12 -1.3(2) . . . . ?
N10 C11 C12 C7 -0.1(2) . . . . ?
C8 C7 C12 C11 1.7(2) . . . . ?
C2 C7 C12 C11 -174.74(13) . . . . ?
C5 C4 C13 C14 -71.91(17) . . . . ?
C3 C4 C13 C14 95.77(15) . . . . ?
C4 C13 C14 C15 -10.95(18) . . . . ?
C13 C14 C15 C20 89.45(16) . . . . ?
C13 C14 C15 C16 -75.08(18) . . . . ?
C20 C15 C16 C17 -14.79(19) . . . . ?
C14 C15 C16 C17 150.09(14) . . . . ?
C20 C15 C16 C21 168.19(13) . . . . ?
C14 C15 C16 C21 -26.9(2) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C21 C16 C17 C18 178.04(13) . . . . ?
C16 C17 C18 C19 14.0(2) . . . . ?
C16 C17 C18 C27 -155.14(13) . . . . ?
C17 C18 C19 C20 -14.6(2) . . . . ?
C27 C18 C19 C20 154.45(14) . . . . ?
C18 C19 C20 C15 0.6(2) . . . . ?
C16 C15 C20 C19 14.3(2) . . . . ?
C14 C15 C20 C19 -151.09(15) . . . . ?
C17 C16 C21 C22 -43.53(19) . . . . ?
C15 C16 C21 C22 133.49(15) . . . . ?
C17 C16 C21 C26 131.66(15) . . . . ?
C15 C16 C21 C26 -51.3(2) . . . . ?
C26 C21 C22 C23 -0.6(2) . . . . ?
C16 C21 C22 C23 174.86(13) . . . . ?
C25 N24 C23 C22 1.0(2) . . . . ?
C21 C22 C23 N24 -0.5(2) . . . . ?
C23 N24 C25 C26 -0.4(2) . . . . ?
N24 C25 C26 C21 -0.7(2) . . . . ?
C22 C21 C26 C25 1.1(2) . . . . ?
C16 C21 C26 C25 -174.34(13) . . . . ?
C19 C18 C27 C28 -83.37(16) . . . . ?
C17 C18 C27 C28 85.20(16) . . . . ?
C6 C1 C28 C27 81.87(15) . . . . ?
C2 C1 C28 C27 -86.30(16) . . . . ?
C18 C27 C28 C1 -3.65(17) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate/chloroform/heptane'
####################################################################### 
# 
# 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_pCpd4py-Pd
_database_code_depnum_ccdc_archive 'CCDC 1951961'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-11
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C156 H132 B6 F24 N12 Pd3'
_chemical_formula_moiety         'C156 H132 N12 Pd3, 6(B F4)'
_chemical_formula_weight         3014.86
_chemical_melting_point          ?
_chemical_absolute_configuration unk

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        R32
_space_group_name_Hall           
;
R 3 2"
;
_space_group_IT_number           155

_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_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 +Y,+X,-Z
5 -X,-X+Y,-Z
6 +X-Y,-Y,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3+Y,1/3+X,1/3-Z
11 2/3-X,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3-Y,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3+Y,2/3+X,2/3-Z
17 1/3-X,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3-Y,2/3-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.0519(12)
_cell_length_b                   16.0519(12)
_cell_length_c                   55.296(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     12339(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5689
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      19.67
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608.00
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.984

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            54308
_diffrn_reflns_av_unetI/netI     0.2125
_diffrn_reflns_av_R_equivalents  0.1885
_diffrn_reflns_theta_max         29.148
_diffrn_reflns_theta_min         1.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       75
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6604
_reflns_number_gt                2694
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.852
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

    Refined as a 2-component inversion twin.,SQUEEZE
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.202 -0.004 -0.003 3786 1421 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 1 1 1.510
0 0 3 1.105
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The missing BF₄⁻ anion per Pd has been included in the SQUEEZEd data. It
 has nevertheless also been included in the formula and formula weight, to give
 a more accurate calculated density, μ and F(000).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1663
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6604
_refine_ls_number_parameters     286
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1073P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(8)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.38850(7) 0.05516(7) 0.333333 0.0671(4) Uani 1 2 d S T P . .
F1 F 0.1286(10) 0.2009(10) 0.3210(3) 0.122(5) Uani 0.5 1 d D . P . .
F2 F 0.2657(9) 0.333333 0.333333 0.195(8) Uani 1 2 d DS T P . .
F3 F 0.1228(9) 0.2940(11) 0.34944(19) 0.209(6) Uani 1 1 d D . . . .
N10 N 0.3512(7) 0.1087(6) 0.36232(14) 0.073(2) Uani 1 1 d . . . . .
N24 N 0.5515(5) 0.5583(6) 0.35595(12) 0.0616(18) Uani 1 1 d . . . . .
C1 C 0.2131(9) 0.2024(8) 0.43800(19) 0.076(3) Uani 1 1 d . . . . .
C2 C 0.3034(10) 0.2349(9) 0.42575(17) 0.082(3) Uani 1 1 d . . . . .
C3 C 0.3889(9) 0.3183(10) 0.4328(2) 0.091(4) Uani 1 1 d . . . . .
H3 H 0.446027 0.336940 0.423815 0.109 Uiso 1 1 calc R U . . .
C4 C 0.3924(13) 0.3729(14) 0.4520(3) 0.116(5) Uani 1 1 d . . . . .
C5 C 0.3129(18) 0.3281(16) 0.4684(3) 0.135(7) Uani 1 1 d . . . . .
H5 H 0.318293 0.354014 0.484153 0.162 Uiso 1 1 calc R U . . .
C6 C 0.2243(15) 0.2434(13) 0.4612(2) 0.114(5) Uani 1 1 d . . . . .
H6 H 0.172330 0.214776 0.472299 0.137 Uiso 1 1 calc R U . . .
C7 C 0.3173(8) 0.1896(8) 0.40367(18) 0.071(3) Uani 1 1 d . . . . .
C8 C 0.2474(8) 0.1502(8) 0.38436(18) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.189399 0.152409 0.385010 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2684(8) 0.1081(8) 0.36437(18) 0.076(3) Uani 1 1 d . . . . .
H9 H 0.221442 0.078471 0.352005 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4170(8) 0.1518(8) 0.3803(2) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.478776 0.157983 0.378751 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3959(10) 0.1851(9) 0.3998(2) 0.085(3) Uani 1 1 d . . . . .
H12 H 0.442447 0.208253 0.412416 0.102 Uiso 1 1 calc R U . . .
C13 C 0.4635(14) 0.4755(14) 0.4553(4) 0.157(7) Uani 1 1 d . . . . .
H13A H 0.524356 0.490325 0.447246 0.188 Uiso 1 1 calc R U . . .
H13B H 0.476882 0.489251 0.472810 0.188 Uiso 1 1 calc R U . . .
C14 C 0.4268(11) 0.5398(10) 0.4449(2) 0.105(4) Uani 1 1 d . . . . .
H14A H 0.418026 0.575155 0.458390 0.125 Uiso 1 1 calc R U . . .
H14B H 0.477375 0.588143 0.434176 0.125 Uiso 1 1 calc R U . . .
C15 C 0.3364(11) 0.4907(10) 0.4311(2) 0.103(4) Uani 1 1 d . . . . .
C16 C 0.3233(8) 0.4501(8) 0.40691(17) 0.070(3) Uani 1 1 d . . . . .
C17 C 0.2367(9) 0.3665(9) 0.40026(19) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.232146 0.340399 0.384579 0.094 Uiso 1 1 calc R U . . .
C18 C 0.1610(9) 0.3227(10) 0.4151(2) 0.087(3) Uani 1 1 d . . . . .
C19 C 0.1627(11) 0.3759(10) 0.4364(2) 0.090(4) Uani 1 1 d . . . . .
H19 H 0.104594 0.357482 0.444955 0.108 Uiso 1 1 calc R U . . .
C20 C 0.2421(13) 0.4478(12) 0.4440(3) 0.121(5) Uani 1 1 d . . . . .
H20 H 0.240553 0.475671 0.459048 0.145 Uiso 1 1 calc R U . . .
C21 C 0.4046(7) 0.4883(9) 0.38980(17) 0.069(3) Uani 1 1 d . . . . .
C22 C 0.4647(8) 0.5821(10) 0.3871(2) 0.081(3) Uani 1 1 d . . . . .
H22 H 0.456033 0.626804 0.396434 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5414(8) 0.6159(9) 0.37027(18) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.586566 0.682832 0.369555 0.089 Uiso 1 1 calc R U . . .
C25 C 0.4897(8) 0.4606(9) 0.35792(17) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.497471 0.417938 0.347479 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4185(7) 0.4247(7) 0.37439(16) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.377546 0.357054 0.375802 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0884(8) 0.2165(10) 0.4131(2) 0.096(4) Uani 1 1 d . . . . .
H27A H 0.080763 0.198278 0.395756 0.115 Uiso 1 1 calc R U . . .
H27B H 0.025544 0.205787 0.418917 0.115 Uiso 1 1 calc R U . . .
C28 C 0.1132(11) 0.1485(10) 0.4271(2) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.065450 0.116129 0.440115 0.115 Uiso 1 1 calc R U . . .
H28B H 0.109377 0.098308 0.415964 0.115 Uiso 1 1 calc R U . . .
B1 B 0.1693(15) 0.2844(16) 0.3326(4) 0.076(7) Uiso 0.5 1 d D . P . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N24 2.032(7) 2_655 ?
Pd1 N24 2.033(7) 18 ?
Pd1 N10 2.044(8) 16_545 ?
Pd1 N10 2.044(8) . ?
F1 B1 1.33(2) . ?
F2 B1 1.341(19) 18 ?
F2 B1 1.34(2) . ?
F3 B1 1.249(19) . ?
F3 B1 1.71(3) 18 ?
N10 C9 1.330(13) . ?
N10 C11 1.359(12) . ?
N24 C23 1.288(13) . ?
N24 C25 1.379(13) . ?
C1 C6 1.410(17) . ?
C1 C2 1.441(16) . ?
C1 C28 1.515(17) . ?
C2 C3 1.411(17) . ?
C2 C7 1.493(15) . ?
C3 C4 1.361(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.43(2) . ?
C4 C13 1.47(2) . ?
C5 C6 1.45(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.318(15) . ?
C7 C8 1.445(14) . ?
C8 C9 1.421(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.323(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.53(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.47(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.456(16) . ?
C15 C20 1.495(19) . ?
C16 C17 1.416(15) . ?
C16 C21 1.474(14) . ?
C17 C18 1.336(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.451(15) . ?
C18 C27 1.513(18) . ?
C19 C20 1.289(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.330(15) . ?
C21 C26 1.431(14) . ?
C22 C23 1.415(15) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.345(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.544(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
B1 B1 1.36(5) 18 ?

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
N24 Pd1 N24 176.1(5) 2_655 18 ?
N24 Pd1 N10 89.9(3) 2_655 16_545 ?
N24 Pd1 N10 90.3(3) 18 16_545 ?
N24 Pd1 N10 90.3(3) 2_655 . ?
N24 Pd1 N10 89.9(3) 18 . ?
N10 Pd1 N10 172.7(6) 16_545 . ?
B1 F2 B1 61(2) 18 . ?
B1 F3 B1 52.2(17) . 18 ?
C9 N10 C11 117.4(9) . . ?
C9 N10 Pd1 124.5(7) . . ?
C11 N10 Pd1 118.1(8) . . ?
C23 N24 C25 119.4(9) . . ?
C23 N24 Pd1 119.4(7) . 3_665 ?
C25 N24 Pd1 120.8(7) . 3_665 ?
C6 C1 C2 112.8(12) . . ?
C6 C1 C28 118.7(11) . . ?
C2 C1 C28 127.2(9) . . ?
C3 C2 C1 122.6(10) . . ?
C3 C2 C7 112.1(11) . . ?
C1 C2 C7 125.2(11) . . ?
C4 C3 C2 122.3(14) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 115.5(17) . . ?
C3 C4 C13 125.3(19) . . ?
C5 C4 C13 118.7(16) . . ?
C4 C5 C6 120.5(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.7(14) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 114.3(10) . . ?
C12 C7 C2 122.6(10) . . ?
C8 C7 C2 123.1(10) . . ?
C9 C8 C7 117.8(10) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
N10 C9 C8 122.4(10) . . ?
N10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C12 C11 N10 120.8(11) . . ?
C12 C11 H11 119.6 . . ?
N10 C11 H11 119.6 . . ?
C7 C12 C11 126.8(11) . . ?
C7 C12 H12 116.6 . . ?
C11 C12 H12 116.6 . . ?
C4 C13 C14 111.2(14) . . ?
C4 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C4 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 116.3(12) . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 126.8(12) . . ?
C16 C15 C20 110.3(13) . . ?
C14 C15 C20 120.0(12) . . ?
C17 C16 C15 121.1(10) . . ?
C17 C16 C21 118.2(9) . . ?
C15 C16 C21 120.2(10) . . ?
C18 C17 C16 122.9(11) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C19 116.4(12) . . ?
C17 C18 C27 122.3(11) . . ?
C19 C18 C27 120.0(12) . . ?
C20 C19 C18 120.7(13) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 125.3(14) . . ?
C19 C20 H20 117.4 . . ?
C15 C20 H20 117.4 . . ?
C22 C21 C26 117.2(10) . . ?
C22 C21 C16 122.2(10) . . ?
C26 C21 C16 120.5(10) . . ?
C21 C22 C23 120.5(11) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
N24 C23 C22 121.7(11) . . ?
N24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C26 C25 N24 121.0(9) . . ?
C26 C25 H25 119.5 . . ?
N24 C25 H25 119.5 . . ?
C25 C26 C21 120.0(10) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C18 C27 C28 115.8(10) . . ?
C18 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C18 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C1 C28 C27 111.7(11) . . ?
C1 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C1 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
F3 B1 F1 117.5(18) . . ?
F3 B1 F2 119.5(18) . . ?
F1 B1 F2 116.6(17) . . ?
F3 B1 B1 81.4(17) . 18 ?
F1 B1 B1 154(3) . 18 ?
F2 B1 B1 59.5(11) . 18 ?
F3 B1 F3 88.6(17) . 18 ?
F1 B1 F3 113.2(18) . 18 ?
F2 B1 F3 93.8(14) . 18 ?
B1 B1 F3 46.4(12) 18 18 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -17.8(15) . . . . ?
C28 C1 C2 C3 149.1(12) . . . . ?
C6 C1 C2 C7 166.1(10) . . . . ?
C28 C1 C2 C7 -27.0(17) . . . . ?
C1 C2 C3 C4 1.4(19) . . . . ?
C7 C2 C3 C4 177.9(12) . . . . ?
C2 C3 C4 C5 16.3(19) . . . . ?
C2 C3 C4 C13 -155.8(15) . . . . ?
C3 C4 C5 C6 -17.0(19) . . . . ?
C13 C4 C5 C6 155.6(14) . . . . ?
C2 C1 C6 C5 16.6(16) . . . . ?
C28 C1 C6 C5 -151.5(12) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C3 C2 C7 C12 38.6(17) . . . . ?
C1 C2 C7 C12 -145.0(12) . . . . ?
C3 C2 C7 C8 -139.2(11) . . . . ?
C1 C2 C7 C8 37.2(16) . . . . ?
C12 C7 C8 C9 2.7(15) . . . . ?
C2 C7 C8 C9 -179.4(11) . . . . ?
C11 N10 C9 C8 -0.1(17) . . . . ?
Pd1 N10 C9 C8 -177.0(8) . . . . ?
C7 C8 C9 N10 -3.8(16) . . . . ?
C9 N10 C11 C12 5.0(17) . . . . ?
Pd1 N10 C11 C12 -177.9(9) . . . . ?
C8 C7 C12 C11 2(2) . . . . ?
C2 C7 C12 C11 -175.7(12) . . . . ?
N10 C11 C12 C7 -6(2) . . . . ?
C3 C4 C13 C14 91.8(17) . . . . ?
C5 C4 C13 C14 -80.0(19) . . . . ?
C4 C13 C14 C15 -7(2) . . . . ?
C13 C14 C15 C16 -73.7(18) . . . . ?
C13 C14 C15 C20 84.7(18) . . . . ?
C14 C15 C16 C17 146.4(13) . . . . ?
C20 C15 C16 C17 -13.7(16) . . . . ?
C14 C15 C16 C21 -25.9(19) . . . . ?
C20 C15 C16 C21 174.0(10) . . . . ?
C15 C16 C17 C18 3.1(17) . . . . ?
C21 C16 C17 C18 175.6(10) . . . . ?
C16 C17 C18 C19 13.2(16) . . . . ?
C16 C17 C18 C27 -153.4(11) . . . . ?
C17 C18 C19 C20 -18.2(18) . . . . ?
C27 C18 C19 C20 148.7(14) . . . . ?
C18 C19 C20 C15 7(2) . . . . ?
C16 C15 C20 C19 9(2) . . . . ?
C14 C15 C20 C19 -152.7(16) . . . . ?
C17 C16 C21 C22 144.2(11) . . . . ?
C15 C16 C21 C22 -43.3(16) . . . . ?
C17 C16 C21 C26 -32.4(14) . . . . ?
C15 C16 C21 C26 140.2(11) . . . . ?
C26 C21 C22 C23 -2.8(16) . . . . ?
C16 C21 C22 C23 -179.4(9) . . . . ?
C25 N24 C23 C22 -3.9(15) . . . . ?
Pd1 N24 C23 C22 -177.4(8) 3_665 . . . ?
C21 C22 C23 N24 5.2(17) . . . . ?
C23 N24 C25 C26 0.6(14) . . . . ?
Pd1 N24 C25 C26 174.0(7) 3_665 . . . ?
N24 C25 C26 C21 1.6(14) . . . . ?
C22 C21 C26 C25 -0.4(15) . . . . ?
C16 C21 C26 C25 176.3(9) . . . . ?
C17 C18 C27 C28 86.9(14) . . . . ?
C19 C18 C27 C28 -79.2(13) . . . . ?
C6 C1 C28 C27 87.6(13) . . . . ?
C2 C1 C28 C27 -78.6(13) . . . . ?
C18 C27 C28 C1 -6.5(14) . . . . ?
B1 F3 B1 F1 -162(3) 18 . . . ?
B1 F3 B1 F2 47.5(17) 18 . . . ?
B1 F3 B1 F3 -46.0(11) 18 . . 18 ?
B1 F2 B1 F3 -57.8(18) 18 . . . ?
B1 F2 B1 F1 151(3) 18 . . . ?
B1 F2 B1 F3 32.7(12) 18 . . 18 ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO/acetone/hexane'
