# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_DW_B1_0182
_database_code_depnum_ccdc_archive 'CCDC 1890515'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_174(CuCl2)
_cambridge_data_id               DW_B1_0182
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H22 Cl Cu N4 P2 Se2, 3(C4 H8 O)'
_chemical_formula_sum            'C20 H46 Cl Cu N4 O3 P2 Se2'
_chemical_formula_weight         709.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.2274(3)
_cell_length_b                   9.4057(3)
_cell_length_c                   16.1265(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.507(2)
_cell_angle_gamma                90
_cell_volume                     1541.31(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      66.61

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.697
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17462
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         66.709
_diffrn_reflns_theta_full        66.709
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2890
_reflns_number_gt                2509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The structure contains layers of polymers, interspersed with layers of THF
molecules. One molecule (O1S) accepts hydrogen bonds from the NH2 groups of
the polymers and is (consequently) well defined. All non-H atoms sit on a
mirror plane, so the molecule appears flat. It was felt unnecessary to split
atoms across the mirror plane to define a more realistic geometry. This
molecule is refined with anisotropic ADPs. The other molecules lie on two
sites, both "perpendicular" to the mirror plane. One of these (O1T/O1U) is
modelled as two components, both defined as complete molecules, with the site
occupancy of all atoms constrained to 0.25. Hence, this gives 2*(2*0.25) = 1
molecule on the site. The other site (O1X) is defined as a complete molecule
with SOF constrained to 0.5 for all atoms. The action of the mirror gives 
2*0.5 = 1 molecule. All THF molecules have all 1,2 and 1,3 distances
restrained, and the disordered molecules (O1T/O1U/O1X) have a single common
isotropic ADP refined.

The disorder model seems to do a fair job of modelling the electron density
in the THF regions. Omitting all THF molecules and applying SQUEEZE produces
R1 = 0.0354, wR2 = 0.1002, which is comparable to this atomic model.
SQUEEZE corrects for 202 electrons per cell, which equals 5 THF molecules,
compared to 6 molecules if each site in the cell is fully occupied. The 
atomic model is preferred since the THF molecules clearly are an integral
part of this structure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+5.8807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2890
_refine_ls_number_parameters     180
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.099

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
Se1 Se -0.12259(5) 0.46590(4) 0.28928(3) 0.03151(16) Uani 1 1 d . . . . .
Cu1 Cu -0.04037(10) 0.250000 0.24188(5) 0.0333(2) Uani 1 2 d S T P . .
Cl1 Cl 0.11354(19) 0.250000 0.15331(10) 0.0436(4) Uani 1 2 d S T P . .
P1 P 0.02422(10) 0.61708(9) 0.26701(6) 0.0222(2) Uani 1 1 d . . . . .
N1 N 0.0541(5) 0.750000 0.3361(3) 0.0239(10) Uani 1 2 d S T P . .
N2 N -0.0166(5) 0.750000 0.1987(3) 0.0228(10) Uani 1 2 d S T P . .
N3 N 0.1608(4) 0.5397(4) 0.2543(2) 0.0304(8) Uani 1 1 d D . . . .
H31 H 0.229(3) 0.597(4) 0.250(3) 0.042(14) Uiso 1 1 d D . . . .
H32 H 0.156(4) 0.454(2) 0.231(2) 0.022(10) Uiso 1 1 d D . . . .
C1 C 0.0713(6) 0.750000 0.4296(3) 0.0302(13) Uani 1 2 d S T P . .
C2 C 0.1497(5) 0.8826(5) 0.4586(3) 0.0390(11) Uani 1 1 d . . . . .
H2A H 0.161541 0.885645 0.519759 0.058 Uiso 1 1 calc R U . . .
H2B H 0.101880 0.967507 0.437018 0.058 Uiso 1 1 calc R U . . .
H2C H 0.235983 0.879613 0.437730 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0624(7) 0.750000 0.4629(4) 0.0386(15) Uani 1 2 d S T P . .
H3A H -0.055470 0.750000 0.524001 0.058 Uiso 1 2 d R U P . .
H3B H -0.110434 0.665170 0.441263 0.058 Uiso 1 1 d R U . . .
C4 C -0.0309(6) 0.750000 0.1049(3) 0.0278(12) Uani 1 2 d S T P . .
C5 C 0.1031(7) 0.750000 0.0724(4) 0.0458(17) Uani 1 2 d S T P . .
H5A H 0.091283 0.750000 0.011199 0.069 Uiso 1 2 d R U P . .
H5B H 0.152360 0.834783 0.092754 0.069 Uiso 1 1 d R U . . .
C6 C -0.1077(5) 0.6172(5) 0.0753(3) 0.0357(10) Uani 1 1 d . . . . .
H6A H -0.124014 0.617861 0.014200 0.054 Uiso 1 1 calc R U . . .
H6B H -0.191820 0.615775 0.098887 0.054 Uiso 1 1 calc R U . . .
H6C H -0.056534 0.532538 0.093638 0.054 Uiso 1 1 calc R U . . .
O1 O 0.3734(4) 0.750000 0.2461(3) 0.0488(12) Uani 1 2 d S T P . .
C1S C 0.4541(8) 0.750000 0.3249(6) 0.069(2) Uani 1 2 d S T P . .
H1S H 0.436397 0.664470 0.357666 0.082 Uiso 1 1 d R U . . .
C2S C 0.5918(8) 0.750000 0.3081(7) 0.090(4) Uani 1 2 d S T P . .
H2S H 0.638100 0.664700 0.332421 0.108 Uiso 1 1 d R U . . .
C3S C 0.5894(9) 0.750000 0.2165(7) 0.100(4) Uani 1 2 d S T P . .
H3S H 0.635551 0.664590 0.198869 0.120 Uiso 1 1 d R U . . .
C4S C 0.4539(9) 0.750000 0.1789(7) 0.081(3) Uani 1 2 d S T P . .
H4S H 0.435438 0.664460 0.143751 0.097 Uiso 1 1 d R U . . .
O1T O 0.520(2) 0.117(2) 0.4084(15) 0.113(2) Uiso 0.25 1 d D U P A -1
C1T C 0.403(3) 0.166(3) 0.4413(17) 0.113(2) Uiso 0.25 1 d D U P A -1
H1T H 0.425530 0.208876 0.497000 0.135 Uiso 0.25 1 calc R U P A -1
H2T H 0.342800 0.084416 0.447165 0.135 Uiso 0.25 1 calc R U P A -1
C2T C 0.339(2) 0.269(4) 0.3844(18) 0.113(2) Uiso 0.25 1 d D U P A -1
H3T H 0.315993 0.355249 0.415290 0.135 Uiso 0.25 1 calc R U P A -1
H4T H 0.256767 0.229462 0.354843 0.135 Uiso 0.25 1 calc R U P A -1
C3T C 0.430(3) 0.306(3) 0.3251(17) 0.113(2) Uiso 0.25 1 d D U P A -1
H5T H 0.388318 0.291824 0.267273 0.135 Uiso 0.25 1 calc R U P A -1
H6T H 0.457738 0.406238 0.331960 0.135 Uiso 0.25 1 calc R U P A -1
C4T C 0.544(3) 0.213(3) 0.3416(19) 0.113(2) Uiso 0.25 1 d D U P A -1
H7T H 0.556588 0.157587 0.290830 0.135 Uiso 0.25 1 calc R U P A -1
H8T H 0.623816 0.269522 0.357766 0.135 Uiso 0.25 1 calc R U P A -1
O1U O 0.415(2) 0.388(2) 0.3870(15) 0.113(2) Uiso 0.25 1 d D U P B -2
C1U C 0.399(3) 0.288(3) 0.4527(17) 0.113(2) Uiso 0.25 1 d D U P B -2
H1U H 0.315456 0.234483 0.439785 0.135 Uiso 0.25 1 calc R U P B -2
H2U H 0.395622 0.338665 0.506206 0.135 Uiso 0.25 1 calc R U P B -2
C2U C 0.510(3) 0.191(3) 0.4590(16) 0.113(2) Uiso 0.25 1 d D U P B -2
H3U H 0.480328 0.092054 0.467118 0.135 Uiso 0.25 1 calc R U P B -2
H4U H 0.574941 0.216979 0.506821 0.135 Uiso 0.25 1 calc R U P B -2
C3U C 0.568(3) 0.203(3) 0.3811(19) 0.113(2) Uiso 0.25 1 d D U P B -2
H5U H 0.550201 0.116213 0.346881 0.135 Uiso 0.25 1 calc R U P B -2
H6U H 0.664651 0.215537 0.392297 0.135 Uiso 0.25 1 calc R U P B -2
C4U C 0.508(3) 0.327(3) 0.3374(16) 0.113(2) Uiso 0.25 1 d D U P B -2
H7U H 0.577010 0.397435 0.328444 0.135 Uiso 0.25 1 calc R U P B -2
H8U H 0.463653 0.297980 0.282307 0.135 Uiso 0.25 1 calc R U P B -2
O1X O 0.5467(11) 0.1028(12) 0.1093(8) 0.113(2) Uiso 0.5 1 d D U P C -1
C1X C 0.6518(11) 0.1929(14) 0.0910(12) 0.113(2) Uiso 0.5 1 d D U P C -1
H1X H 0.691895 0.155009 0.042492 0.135 Uiso 0.5 1 calc R U P C -1
H2X H 0.720556 0.195960 0.139436 0.135 Uiso 0.5 1 calc R U P C -1
C2X C 0.6011(13) 0.3351(13) 0.0726(13) 0.113(2) Uiso 0.5 1 d D U P C -1
H3X H 0.637063 0.374244 0.022845 0.135 Uiso 0.5 1 calc R U P C -1
H4X H 0.625406 0.399514 0.120421 0.135 Uiso 0.5 1 calc R U P C -1
C3X C 0.4575(12) 0.3201(16) 0.0568(12) 0.113(2) Uiso 0.5 1 d D U P C -1
H5X H 0.413295 0.391304 0.089219 0.135 Uiso 0.5 1 calc R U P C -1
H6X H 0.427417 0.333400 -0.003219 0.135 Uiso 0.5 1 calc R U P C -1
C4X C 0.4279(11) 0.1766(17) 0.0831(12) 0.113(2) Uiso 0.5 1 d D U P C -1
H7X H 0.372736 0.181049 0.129732 0.135 Uiso 0.5 1 calc R U P C -1
H8X H 0.377980 0.125040 0.036238 0.135 Uiso 0.5 1 calc R U P C -1


_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
Se1 P1 2.1278(10) . ?
Se1 Cu1 2.3581(6) . ?
Cu1 Cl1 2.2423(19) . ?
P1 N3 1.609(4) . ?
P1 N1 1.679(3) . ?
P1 N2 1.687(3) . ?
N1 C1 1.499(7) . ?
N2 C4 1.504(7) . ?
N3 H31 0.894(10) . ?
N3 H32 0.894(10) . ?
C1 C3 1.525(9) . ?
C1 C2 1.527(5) . ?
C1 C2 1.527(5) 4_575 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9799 . ?
C3 H3B 0.9800 . ?
C3 H3B 0.9800 4_575 ?
C4 C5 1.522(9) . ?
C4 C6 1.523(5) . ?
C4 C6 1.523(5) 4_575 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5B 0.9800 4_575 ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1 C4S 1.434(10) . ?
O1 C1S 1.436(10) . ?
C1S C2S 1.464(11) . ?
C1S H1S 0.9901 . ?
C1S H1S 0.9901 4_575 ?
C2S C3S 1.474(15) . ?
C2S H2S 0.9899 . ?
C2S H2S 0.9899 4_575 ?
C3S C4S 1.448(13) . ?
C3S H3S 0.9900 . ?
C3S H3S 0.9900 4_575 ?
C4S H4S 0.9899 . ?
C4S H4S 0.9899 4_575 ?
O1T C4T 1.442(10) . ?
O1T C1T 1.442(10) . ?
C1T C2T 1.445(9) . ?
C1T H1T 0.9900 . ?
C1T H2T 0.9900 . ?
C2T C3T 1.453(9) . ?
C2T H3T 0.9900 . ?
C2T H4T 0.9900 . ?
C3T C4T 1.452(9) . ?
C3T H5T 0.9900 . ?
C3T H6T 0.9900 . ?
C4T H7T 0.9900 . ?
C4T H8T 0.9900 . ?
O1U C4U 1.432(10) . ?
O1U C1U 1.439(10) . ?
C1U C2U 1.453(9) . ?
C1U H1U 0.9900 . ?
C1U H2U 0.9900 . ?
C2U C3U 1.455(9) . ?
C2U H3U 0.9900 . ?
C2U H4U 0.9900 . ?
C3U C4U 1.458(9) . ?
C3U H5U 0.9900 . ?
C3U H6U 0.9900 . ?
C4U H7U 0.9900 . ?
C4U H8U 0.9900 . ?
O1X C4X 1.422(9) . ?
O1X C1X 1.425(9) . ?
C1X C2X 1.454(8) . ?
C1X H1X 0.9900 . ?
C1X H2X 0.9900 . ?
C2X C3X 1.469(9) . ?
C2X H3X 0.9900 . ?
C2X H4X 0.9900 . ?
C3X C4X 1.457(8) . ?
C3X H5X 0.9900 . ?
C3X H6X 0.9900 . ?
C4X H7X 0.9900 . ?
C4X H8X 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
P1 Se1 Cu1 103.67(4) . . ?
Cl1 Cu1 Se1 120.55(2) . 4_565 ?
Cl1 Cu1 Se1 120.55(2) . . ?
Se1 Cu1 Se1 118.89(4) 4_565 . ?
N3 P1 N1 109.0(2) . . ?
N3 P1 N2 114.0(2) . . ?
N1 P1 N2 83.93(16) . . ?
N3 P1 Se1 111.02(13) . . ?
N1 P1 Se1 117.69(16) . . ?
N2 P1 Se1 118.57(16) . . ?
C1 N1 P1 131.24(13) . 4_575 ?
C1 N1 P1 131.25(13) . . ?
P1 N1 P1 96.2(2) 4_575 . ?
C4 N2 P1 130.22(15) . . ?
C4 N2 P1 130.22(15) . 4_575 ?
P1 N2 P1 95.6(2) . 4_575 ?
P1 N3 H31 116(3) . . ?
P1 N3 H32 117(3) . . ?
H31 N3 H32 121(4) . . ?
N1 C1 C3 110.3(5) . . ?
N1 C1 C2 107.8(3) . . ?
C3 C1 C2 110.7(3) . . ?
N1 C1 C2 107.8(3) . 4_575 ?
C3 C1 C2 110.7(3) . 4_575 ?
C2 C1 C2 109.5(5) . 4_575 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 112.8 . . ?
C1 C3 H3B 107.9 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3B 107.92(17) . 4_575 ?
H3A C3 H3B 109.5 . 4_575 ?
H3B C3 H3B 109.0 . 4_575 ?
N2 C4 C5 111.0(5) . . ?
N2 C4 C6 107.7(3) . . ?
C5 C4 C6 110.1(3) . . ?
N2 C4 C6 107.7(3) . 4_575 ?
C5 C4 C6 110.1(3) . 4_575 ?
C6 C4 C6 110.2(5) . 4_575 ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.7 . . ?
C4 C5 H5B 109.46(17) . 4_575 ?
H5A C5 H5B 109.7 . 4_575 ?
H5B C5 H5B 108.9 . 4_575 ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4S O1 C1S 110.3(6) . . ?
O1 C1S C2S 107.7(8) . . ?
O1 C1S H1S 110.5 . . ?
C2S C1S H1S 109.7 . . ?
O1 C1S H1S 110.5(2) . 4_575 ?
C2S C1S H1S 109.7(3) . 4_575 ?
H1S C1S H1S 108.7 . 4_575 ?
C1S C2S C3S 106.2(8) . . ?
C1S C2S H2S 110.7 . . ?
C3S C2S H2S 110.5 . . ?
C1S C2S H2S 110.7(3) . 4_575 ?
C3S C2S H2S 110.5(2) . 4_575 ?
H2S C2S H2S 108.3 . 4_575 ?
C4S C3S C2S 109.1(8) . . ?
C4S C3S H3S 110.2 . . ?
C2S C3S H3S 109.5 . . ?
C4S C3S H3S 110.2(3) . 4_575 ?
C2S C3S H3S 109.5(2) . 4_575 ?
H3S C3S H3S 108.5 . 4_575 ?
O1 C4S C3S 106.7(9) . . ?
O1 C4S H4S 110.1 . . ?
C3S C4S H4S 110.6 . . ?
O1 C4S H4S 110.1(2) . 4_575 ?
C3S C4S H4S 110.6(3) . 4_575 ?
H4S C4S H4S 108.7 . 4_575 ?
C4T O1T C1T 107.1(7) . . ?
O1T C1T C2T 108.4(7) . . ?
O1T C1T H1T 110.0 . . ?
C2T C1T H1T 110.0 . . ?
O1T C1T H2T 110.0 . . ?
C2T C1T H2T 110.0 . . ?
H1T C1T H2T 108.4 . . ?
C1T C2T C3T 107.3(7) . . ?
C1T C2T H3T 110.3 . . ?
C3T C2T H3T 110.3 . . ?
C1T C2T H4T 110.3 . . ?
C3T C2T H4T 110.3 . . ?
H3T C2T H4T 108.5 . . ?
C4T C3T C2T 107.4(6) . . ?
C4T C3T H5T 110.2 . . ?
C2T C3T H5T 110.2 . . ?
C4T C3T H6T 110.2 . . ?
C2T C3T H6T 110.2 . . ?
H5T C3T H6T 108.5 . . ?
O1T C4T C3T 108.4(7) . . ?
O1T C4T H7T 110.0 . . ?
C3T C4T H7T 110.0 . . ?
O1T C4T H8T 110.0 . . ?
C3T C4T H8T 110.0 . . ?
H7T C4T H8T 108.4 . . ?
C4U O1U C1U 106.9(8) . . ?
O1U C1U C2U 107.8(8) . . ?
O1U C1U H1U 110.1 . . ?
C2U C1U H1U 110.1 . . ?
O1U C1U H2U 110.1 . . ?
C2U C1U H2U 110.1 . . ?
H1U C1U H2U 108.5 . . ?
C1U C2U C3U 106.5(7) . . ?
C1U C2U H3U 110.4 . . ?
C3U C2U H3U 110.4 . . ?
C1U C2U H4U 110.4 . . ?
C3U C2U H4U 110.4 . . ?
H3U C2U H4U 108.6 . . ?
C2U C3U C4U 106.8(6) . . ?
C2U C3U H5U 110.4 . . ?
C4U C3U H5U 110.4 . . ?
C2U C3U H6U 110.4 . . ?
C4U C3U H6U 110.4 . . ?
H5U C3U H6U 108.6 . . ?
O1U C4U C3U 108.6(7) . . ?
O1U C4U H7U 110.0 . . ?
C3U C4U H7U 110.0 . . ?
O1U C4U H8U 110.0 . . ?
C3U C4U H8U 110.0 . . ?
H7U C4U H8U 108.3 . . ?
C4X O1X C1X 106.8(6) . . ?
O1X C1X C2X 109.3(7) . . ?
O1X C1X H1X 109.8 . . ?
C2X C1X H1X 109.8 . . ?
O1X C1X H2X 109.8 . . ?
C2X C1X H2X 109.8 . . ?
H1X C1X H2X 108.3 . . ?
C1X C2X C3X 105.8(6) . . ?
C1X C2X H3X 110.6 . . ?
C3X C2X H3X 110.6 . . ?
C1X C2X H4X 110.6 . . ?
C3X C2X H4X 110.6 . . ?
H3X C2X H4X 108.7 . . ?
C4X C3X C2X 106.0(6) . . ?
C4X C3X H5X 110.5 . . ?
C2X C3X H5X 110.5 . . ?
C4X C3X H6X 110.5 . . ?
C2X C3X H6X 110.5 . . ?
H5X C3X H6X 108.7 . . ?
O1X C4X C3X 109.8(7) . . ?
O1X C4X H7X 109.7 . . ?
C3X C4X H7X 109.7 . . ?
O1X C4X H8X 109.7 . . ?
C3X C4X H8X 109.7 . . ?
H7X C4X H8X 108.2 . . ?

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
N3 P1 N1 C1 -82.6(5) . . . . ?
N2 P1 N1 C1 164.1(6) . . . . ?
Se1 P1 N1 C1 44.9(6) . . . . ?
N3 P1 N1 P1 109.4(2) . . . 4_575 ?
N2 P1 N1 P1 -3.9(2) . . . 4_575 ?
Se1 P1 N1 P1 -123.04(15) . . . 4_575 ?
N3 P1 N2 C4 54.7(5) . . . . ?
N1 P1 N2 C4 162.8(5) . . . . ?
Se1 P1 N2 C4 -78.9(5) . . . . ?
N3 P1 N2 P1 -104.3(2) . . . 4_575 ?
N1 P1 N2 P1 3.9(2) . . . 4_575 ?
Se1 P1 N2 P1 122.16(15) . . . 4_575 ?
P1 N1 C1 C3 82.0(4) 4_575 . . . ?
P1 N1 C1 C3 -82.0(4) . . . . ?
P1 N1 C1 C2 -38.9(7) 4_575 . . . ?
P1 N1 C1 C2 157.1(4) . . . . ?
P1 N1 C1 C2 -157.1(4) 4_575 . . 4_575 ?
P1 N1 C1 C2 38.9(7) . . . 4_575 ?
P1 N2 C4 C5 -76.0(4) . . . . ?
P1 N2 C4 C5 76.0(4) 4_575 . . . ?
P1 N2 C4 C6 44.5(6) . . . . ?
P1 N2 C4 C6 -163.4(4) 4_575 . . . ?
P1 N2 C4 C6 163.4(4) . . . 4_575 ?
P1 N2 C4 C6 -44.5(6) 4_575 . . 4_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H31 O1 0.894(10) 2.064(13) 2.953(5) 173(5) . yes
N3 H32 Cl1 0.894(10) 2.301(13) 3.183(4) 170(4) . yes

####################################################################### 
# 
# 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_DW_B1_0268
_database_code_depnum_ccdc_archive 'CCDC 1890518'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_173(Cu)
_cambridge_data_id               DW_B1_0268
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H53 Cu N4 P3 Se2 +, B F4 -'
_chemical_formula_sum            'C34 H53 B Cu F4 N4 P3 Se2'
_chemical_formula_weight         918.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3820(3)
_cell_length_b                   13.3316(3)
_cell_length_c                   28.1088(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.8212(14)
_cell_angle_gamma                90
_cell_volume                     4214.79(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      66.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.169
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28136
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         66.728
_diffrn_reflns_theta_full        66.729
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7431
_reflns_number_gt                5623
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Rotational disorder of BF4- anion is handled by defining multiple F sites.
Atoms F4 and F4A are closely-spaced sites for one F atom. These site
occupancies are constrained to FVAR and 1-FVAR for one free variable.
Atoms F1-F3,F1A-F3A,F1B-F3B are refined as three groups, each with their own
FVAR representing the sof of the group, with all three FVARs constrained to
sum to 1.0 (via a SUMP restraint). All B-F bond lengths are restrained to a
common refined value and all isotropic displacement parameters of the F 
atoms are constrained to a common FVAR. All of this is a best effort
to represent the rotationally disordered anion in some reasonable way to 
provide a reasonable R-factor.

The H atoms of the NH groups are visible in difference Fourier maps, and
their positions are close to the idealised positions. The idealised positions
and a riding model are applied in the final refinement.

PLATON warns that there are small voids remaining in the structure. There
is no sign of any significant electron density in these voids. The highest
residual peaks are less than 1 eA-3 and are associated with BF4- anion.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+3.6728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7431
_refine_ls_number_parameters     457
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.079

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
Se1 Se 0.56675(4) 0.18171(3) 0.45700(2) 0.02756(11) Uani 1 1 d . . . . .
Se2 Se 0.82725(5) 0.36144(3) 0.40830(2) 0.03393(12) Uani 1 1 d . . . . .
Cu1 Cu 0.70725(5) 0.31716(4) 0.46820(2) 0.02707(14) Uani 1 1 d . . . . .
P1 P 0.61931(9) 0.13133(7) 0.39111(3) 0.01970(19) Uani 1 1 d . . . . .
P2 P 0.77508(9) 0.23543(7) 0.36296(3) 0.0217(2) Uani 1 1 d . . . . .
P3 P 0.74245(9) 0.40028(7) 0.53806(3) 0.0234(2) Uani 1 1 d . . . . .
N1 N 0.6273(3) 0.2201(2) 0.34933(10) 0.0214(7) Uani 1 1 d . . . . .
N2 N 0.7681(3) 0.1259(2) 0.39319(9) 0.0198(6) Uani 1 1 d . . . . .
N3 N 0.5520(3) 0.0324(2) 0.36815(10) 0.0280(7) Uani 1 1 d . . . . .
H3 H 0.578545 0.012240 0.341938 0.034 Uiso 1 1 calc R U . . .
N4 N 0.8428(3) 0.2233(2) 0.31699(10) 0.0300(8) Uani 1 1 d . . . . .
H4 H 0.816901 0.171071 0.299266 0.036 Uiso 1 1 calc R U . . .
C1 C 0.5312(4) 0.2796(3) 0.31901(13) 0.0313(9) Uani 1 1 d . . . . .
C2 C 0.4481(5) 0.3244(4) 0.35081(18) 0.0624(16) Uani 1 1 d . . . . .
H2A H 0.406447 0.270367 0.364978 0.094 Uiso 1 1 calc R U . . .
H2B H 0.389924 0.367865 0.331404 0.094 Uiso 1 1 calc R U . . .
H2C H 0.494278 0.363924 0.376540 0.094 Uiso 1 1 calc R U . . .
C3 C 0.5886(5) 0.3648(5) 0.2956(2) 0.0692(18) Uani 1 1 d . . . . .
H3A H 0.644716 0.337645 0.275725 0.104 Uiso 1 1 calc R U . . .
H3B H 0.631177 0.408406 0.320555 0.104 Uiso 1 1 calc R U . . .
H3C H 0.527156 0.403689 0.275315 0.104 Uiso 1 1 calc R U . . .
C4 C 0.4672(7) 0.2115(4) 0.2812(2) 0.090(3) Uani 1 1 d . . . . .
H4A H 0.524087 0.183340 0.261980 0.135 Uiso 1 1 calc R U . . .
H4B H 0.406369 0.249720 0.260286 0.135 Uiso 1 1 calc R U . . .
H4C H 0.429367 0.157046 0.296711 0.135 Uiso 1 1 calc R U . . .
C5 C 0.8610(4) 0.0700(3) 0.42611(12) 0.0279(9) Uani 1 1 d . . . . .
C6 C 0.8199(4) -0.0385(3) 0.42690(15) 0.0385(10) Uani 1 1 d . . . . .
H6A H 0.799496 -0.063161 0.393817 0.058 Uiso 1 1 calc R U . . .
H6B H 0.749893 -0.042616 0.443201 0.058 Uiso 1 1 calc R U . . .
H6C H 0.883962 -0.079730 0.444199 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8792(5) 0.1134(4) 0.47723(14) 0.0458(12) Uani 1 1 d . . . . .
H7A H 0.896569 0.185252 0.475954 0.069 Uiso 1 1 calc R U . . .
H7B H 0.945848 0.079109 0.496853 0.069 Uiso 1 1 calc R U . . .
H7C H 0.806787 0.103524 0.491551 0.069 Uiso 1 1 calc R U . . .
C8 C 0.9768(4) 0.0768(3) 0.40561(15) 0.0367(10) Uani 1 1 d . . . . .
H8A H 0.965248 0.048934 0.372961 0.055 Uiso 1 1 calc R U . . .
H8B H 1.038596 0.038590 0.426054 0.055 Uiso 1 1 calc R U . . .
H8C H 1.001146 0.147151 0.404604 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4545(4) -0.0338(3) 0.38094(14) 0.0384(10) Uani 1 1 d . . . . .
C10 C 0.4993(6) -0.0964(4) 0.42509(19) 0.0705(18) Uani 1 1 d . . . . .
H10A H 0.567314 -0.136787 0.418947 0.106 Uiso 1 1 calc R U . . .
H10B H 0.435629 -0.140780 0.432249 0.106 Uiso 1 1 calc R U . . .
H10C H 0.523878 -0.052000 0.452612 0.106 Uiso 1 1 calc R U . . .
C11 C 0.3461(5) 0.0268(5) 0.3885(2) 0.0719(19) Uani 1 1 d . . . . .
H11A H 0.365708 0.069123 0.417109 0.108 Uiso 1 1 calc R U . . .
H11B H 0.281069 -0.018743 0.392940 0.108 Uiso 1 1 calc R U . . .
H11C H 0.321362 0.069298 0.360258 0.108 Uiso 1 1 calc R U . . .
C12 C 0.4217(5) -0.1020(4) 0.33763(19) 0.0571(15) Uani 1 1 d . . . . .
H12A H 0.491698 -0.140714 0.332232 0.086 Uiso 1 1 calc R U . . .
H12B H 0.393853 -0.061336 0.309091 0.086 Uiso 1 1 calc R U . . .
H12C H 0.358453 -0.148059 0.343621 0.086 Uiso 1 1 calc R U . . .
C13 C 0.9397(5) 0.2791(4) 0.29656(17) 0.0495(13) Uani 1 1 d . . . . .
C14 C 0.9559(8) 0.2237(6) 0.2518(3) 0.117(3) Uani 1 1 d . . . . .
H14A H 0.881881 0.226257 0.228834 0.176 Uiso 1 1 calc R U . . .
H14B H 0.976178 0.153621 0.259808 0.176 Uiso 1 1 calc R U . . .
H14C H 1.020084 0.254804 0.237440 0.176 Uiso 1 1 calc R U . . .
C15 C 1.0545(6) 0.2824(7) 0.3325(3) 0.097(3) Uani 1 1 d . . . . .
H15A H 1.086959 0.214399 0.337390 0.146 Uiso 1 1 calc R U . . .
H15B H 1.038047 0.309313 0.363196 0.146 Uiso 1 1 calc R U . . .
H15C H 1.112422 0.325434 0.319885 0.146 Uiso 1 1 calc R U . . .
C16 C 0.9006(7) 0.3861(5) 0.2844(3) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.830450 0.385531 0.259333 0.126 Uiso 1 1 calc R U . . .
H16B H 0.965216 0.422603 0.272644 0.126 Uiso 1 1 calc R U . . .
H16C H 0.880896 0.419266 0.313240 0.126 Uiso 1 1 calc R U . . .
C17 C 0.8728(4) 0.3533(3) 0.57755(12) 0.0243(8) Uani 1 1 d . . . . .
C18 C 0.9655(4) 0.4137(3) 0.59841(13) 0.0304(9) Uani 1 1 d . . . . .
H18A H 0.962535 0.483856 0.592474 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0624(4) 0.3730(3) 0.62782(15) 0.0399(10) Uani 1 1 d . . . . .
H19A H 1.126444 0.415075 0.641137 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0666(4) 0.2717(3) 0.63791(15) 0.0402(11) Uani 1 1 d . . . . .
H20A H 1.132675 0.243951 0.658449 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9740(5) 0.2111(3) 0.61791(15) 0.0408(11) Uani 1 1 d . . . . .
H21A H 0.976053 0.141378 0.625008 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8786(4) 0.2505(3) 0.58779(14) 0.0324(9) Uani 1 1 d . . . . .
H22A H 0.816141 0.207633 0.573784 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6283(4) 0.3945(3) 0.57709(13) 0.0278(9) Uani 1 1 d . . . . .
C24 C 0.5109(4) 0.3830(3) 0.55612(15) 0.0394(10) Uani 1 1 d . . . . .
H24A H 0.491343 0.378296 0.522100 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4219(5) 0.3783(4) 0.58449(18) 0.0519(13) Uani 1 1 d . . . . .
H25A H 0.341497 0.371242 0.569719 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4484(5) 0.3836(4) 0.63367(18) 0.0486(12) Uani 1 1 d . . . . .
H26A H 0.386846 0.379014 0.652899 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5650(4) 0.3955(3) 0.65508(15) 0.0389(10) Uani 1 1 d . . . . .
H27A H 0.583702 0.400012 0.689128 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6551(4) 0.4010(3) 0.62696(13) 0.0327(9) Uani 1 1 d . . . . .
H28A H 0.735253 0.409281 0.641844 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7728(3) 0.5340(3) 0.53231(12) 0.0231(8) Uani 1 1 d . . . . .
C30 C 0.7198(4) 0.6064(3) 0.55695(15) 0.0346(10) Uani 1 1 d . . . . .
H30A H 0.666906 0.587470 0.578443 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7439(4) 0.7071(3) 0.55026(16) 0.0392(11) Uani 1 1 d . . . . .
H31A H 0.706628 0.756685 0.567102 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8205(4) 0.7360(3) 0.51980(14) 0.0335(9) Uani 1 1 d . . . . .
H32A H 0.836099 0.805189 0.515477 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8751(4) 0.6641(3) 0.49537(13) 0.0330(9) Uani 1 1 d . . . . .
H33A H 0.929351 0.683674 0.474553 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8507(4) 0.5634(3) 0.50126(13) 0.0295(9) Uani 1 1 d . . . . .
H34A H 0.887257 0.514156 0.483989 0.035 Uiso 1 1 calc R U . . .
B1 B 0.7612(4) -0.0428(3) 0.27494(14) 0.0379(12) Uani 1 1 d D . . . .
F1 F 0.7047(6) 0.0478(4) 0.2760(2) 0.0581(6) Uiso 0.471(3) 1 d D U P . .
F2 F 0.7036(6) -0.1087(5) 0.3057(2) 0.0581(6) Uiso 0.471(3) 1 d D U P . .
F3 F 0.7583(7) -0.0818(5) 0.23107(18) 0.0581(6) Uiso 0.471(3) 1 d D U P . .
F4 F 0.8770(4) -0.0392(5) 0.30187(15) 0.0581(6) Uiso 0.707(12) 1 d D U P . .
F1A F 0.6607(8) 0.0124(8) 0.2806(4) 0.0581(6) Uiso 0.240(3) 1 d D U P . .
F2A F 0.7644(11) -0.0430(9) 0.2234(2) 0.0581(6) Uiso 0.240(3) 1 d D U P . .
F3A F 0.7452(10) -0.1410(6) 0.2869(4) 0.0581(6) Uiso 0.240(3) 1 d D U P . .
F4A F 0.8650(8) -0.0006(10) 0.2954(4) 0.0581(6) Uiso 0.293(12) 1 d D U P . .
F1B F 0.6768(7) -0.0671(8) 0.3017(3) 0.0581(6) Uiso 0.290(3) 1 d D U P . .
F2B F 0.7428(9) 0.0572(5) 0.2579(3) 0.0581(6) Uiso 0.290(3) 1 d D U P . .
F3B F 0.7642(9) -0.1097(6) 0.2384(3) 0.0581(6) Uiso 0.290(3) 1 d D U P . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.1399(9) . ?
Se1 Cu1 2.4006(7) . ?
Se2 P2 2.1369(10) . ?
Se2 Cu1 2.3989(7) . ?
Cu1 P3 2.2368(10) . ?
P1 N3 1.610(3) . ?
P1 N1 1.679(3) . ?
P1 N2 1.687(3) . ?
P2 N4 1.611(3) . ?
P2 N1 1.680(3) . ?
P2 N2 1.698(3) . ?
P3 C17 1.822(4) . ?
P3 C23 1.826(4) . ?
P3 C29 1.828(4) . ?
N1 C1 1.505(5) . ?
N2 C5 1.493(5) . ?
N3 C9 1.504(5) . ?
N3 H3 0.8800 . ?
N4 C13 1.515(5) . ?
N4 H4 0.8800 . ?
C1 C4 1.498(6) . ?
C1 C3 1.511(7) . ?
C1 C2 1.520(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.519(6) . ?
C5 C6 1.522(6) . ?
C5 C7 1.533(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.517(7) . ?
C9 C11 1.517(7) . ?
C9 C12 1.519(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.494(7) . ?
C13 C16 1.518(8) . ?
C13 C15 1.524(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.384(6) . ?
C17 C22 1.399(5) . ?
C18 C19 1.384(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(6) . ?
C23 C28 1.391(5) . ?
C24 C25 1.383(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.371(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.380(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.380(5) . ?
C29 C34 1.392(5) . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.368(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
B1 F1 1.371(6) . ?
B1 F2 1.457(6) . ?
B1 F3 1.334(6) . ?
B1 F4 1.416(5) . ?
B1 F1A 1.390(7) . ?
B1 F2A 1.455(7) . ?
B1 F3A 1.371(7) . ?
B1 F4A 1.354(7) . ?
B1 F1B 1.347(7) . ?
B1 F3B 1.364(7) . ?
B1 F2B 1.421(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Se1 Cu1 94.62(3) . . ?
P2 Se2 Cu1 95.11(3) . . ?
P3 Cu1 Se2 116.73(4) . . ?
P3 Cu1 Se1 120.92(3) . . ?
Se2 Cu1 Se1 122.18(2) . . ?
N3 P1 N1 111.74(15) . . ?
N3 P1 N2 113.07(16) . . ?
N1 P1 N2 83.86(15) . . ?
N3 P1 Se1 115.16(12) . . ?
N1 P1 Se1 115.88(11) . . ?
N2 P1 Se1 113.32(10) . . ?
N4 P2 N1 112.96(16) . . ?
N4 P2 N2 112.34(16) . . ?
N1 P2 N2 83.50(15) . . ?
N4 P2 Se2 115.72(13) . . ?
N1 P2 Se2 114.14(11) . . ?
N2 P2 Se2 114.08(10) . . ?
C17 P3 C23 101.96(17) . . ?
C17 P3 C29 104.01(17) . . ?
C23 P3 C29 104.81(17) . . ?
C17 P3 Cu1 112.58(11) . . ?
C23 P3 Cu1 117.29(13) . . ?
C29 P3 Cu1 114.61(11) . . ?
C1 N1 P1 130.9(3) . . ?
C1 N1 P2 132.8(3) . . ?
P1 N1 P2 94.94(15) . . ?
C5 N2 P1 130.9(2) . . ?
C5 N2 P2 131.0(3) . . ?
P1 N2 P2 93.99(15) . . ?
C9 N3 P1 135.1(3) . . ?
C9 N3 H3 112.5 . . ?
P1 N3 H3 112.5 . . ?
C13 N4 P2 136.1(3) . . ?
C13 N4 H4 112.0 . . ?
P2 N4 H4 112.0 . . ?
C4 C1 N1 108.3(3) . . ?
C4 C1 C3 110.0(5) . . ?
N1 C1 C3 108.6(4) . . ?
C4 C1 C2 112.1(5) . . ?
N1 C1 C2 109.8(3) . . ?
C3 C1 C2 108.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 108.0(3) . . ?
N2 C5 C6 107.0(3) . . ?
C8 C5 C6 110.4(3) . . ?
N2 C5 C7 112.0(3) . . ?
C8 C5 C7 109.4(4) . . ?
C6 C5 C7 110.0(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 110.5(4) . . ?
N3 C9 C11 111.5(4) . . ?
C10 C9 C11 110.9(5) . . ?
N3 C9 C12 105.0(3) . . ?
C10 C9 C12 109.7(4) . . ?
C11 C9 C12 109.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N4 105.5(4) . . ?
C14 C13 C16 110.1(5) . . ?
N4 C13 C16 110.0(4) . . ?
C14 C13 C15 111.6(6) . . ?
N4 C13 C15 111.3(4) . . ?
C16 C13 C15 108.4(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.2(4) . . ?
C18 C17 P3 123.7(3) . . ?
C22 C17 P3 118.1(3) . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 H22A 119.7 . . ?
C17 C22 H22A 119.7 . . ?
C24 C23 C28 119.0(4) . . ?
C24 C23 P3 118.6(3) . . ?
C28 C23 P3 122.5(3) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
C30 C29 C34 119.1(3) . . ?
C30 C29 P3 122.3(3) . . ?
C34 C29 P3 118.5(3) . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C29 120.4(4) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 N1 C1 65.0(3) . . . . ?
N2 P1 N1 C1 177.4(3) . . . . ?
Se1 P1 N1 C1 -69.6(3) . . . . ?
N3 P1 N1 P2 -127.07(17) . . . . ?
N2 P1 N1 P2 -14.65(14) . . . . ?
Se1 P1 N1 P2 98.32(12) . . . . ?
N4 P2 N1 C1 -66.3(3) . . . . ?
N2 P2 N1 C1 -177.9(3) . . . . ?
Se2 P2 N1 C1 68.6(3) . . . . ?
N4 P2 N1 P1 126.10(16) . . . . ?
N2 P2 N1 P1 14.56(13) . . . . ?
Se2 P2 N1 P1 -98.95(12) . . . . ?
N3 P1 N2 C5 -76.0(3) . . . . ?
N1 P1 N2 C5 173.0(3) . . . . ?
Se1 P1 N2 C5 57.4(3) . . . . ?
N3 P1 N2 P2 125.52(15) . . . . ?
N1 P1 N2 P2 14.47(13) . . . . ?
Se1 P1 N2 P2 -101.11(11) . . . . ?
N4 P2 N2 C5 74.8(3) . . . . ?
N1 P2 N2 C5 -173.0(3) . . . . ?
Se2 P2 N2 C5 -59.4(3) . . . . ?
N4 P2 N2 P1 -126.67(16) . . . . ?
N1 P2 N2 P1 -14.48(13) . . . . ?
Se2 P2 N2 P1 99.10(12) . . . . ?
N1 P1 N3 C9 -132.0(4) . . . . ?
N2 P1 N3 C9 135.4(4) . . . . ?
Se1 P1 N3 C9 2.9(5) . . . . ?
N1 P2 N4 C13 135.4(4) . . . . ?
N2 P2 N4 C13 -132.2(4) . . . . ?
Se2 P2 N4 C13 1.2(5) . . . . ?
P1 P2 N4 C13 -178.4(4) . . . . ?
P1 N1 C1 C4 -73.1(5) . . . . ?
P2 N1 C1 C4 123.4(5) . . . . ?
P1 N1 C1 C3 167.5(3) . . . . ?
P2 N1 C1 C3 4.0(5) . . . . ?
P1 N1 C1 C2 49.6(5) . . . . ?
P2 N1 C1 C2 -113.9(4) . . . . ?
P1 N2 C5 C8 169.3(3) . . . . ?
P2 N2 C5 C8 -39.6(4) . . . . ?
P1 N2 C5 C6 50.5(4) . . . . ?
P2 N2 C5 C6 -158.4(3) . . . . ?
P1 N2 C5 C7 -70.1(5) . . . . ?
P2 N2 C5 C7 80.9(4) . . . . ?
P1 N3 C9 C10 -71.9(5) . . . . ?
P1 N3 C9 C11 51.9(6) . . . . ?
P1 N3 C9 C12 169.8(4) . . . . ?
P2 N4 C13 C14 -179.4(5) . . . . ?
P2 N4 C13 C16 -60.7(6) . . . . ?
P2 N4 C13 C15 59.4(7) . . . . ?
C23 P3 C17 C18 -105.8(3) . . . . ?
C29 P3 C17 C18 3.0(3) . . . . ?
Cu1 P3 C17 C18 127.7(3) . . . . ?
C23 P3 C17 C22 73.4(3) . . . . ?
C29 P3 C17 C22 -177.8(3) . . . . ?
Cu1 P3 C17 C22 -53.1(3) . . . . ?
C22 C17 C18 C19 1.3(6) . . . . ?
P3 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 C20 -1.8(6) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C17 -1.2(6) . . . . ?
C18 C17 C22 C21 0.2(6) . . . . ?
P3 C17 C22 C21 -179.0(3) . . . . ?
C17 P3 C23 C24 -152.9(3) . . . . ?
C29 P3 C23 C24 98.9(3) . . . . ?
Cu1 P3 C23 C24 -29.5(4) . . . . ?
C17 P3 C23 C28 26.9(4) . . . . ?
C29 P3 C23 C28 -81.2(4) . . . . ?
Cu1 P3 C23 C28 150.4(3) . . . . ?
C28 C23 C24 C25 0.1(6) . . . . ?
P3 C23 C24 C25 180.0(4) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C24 C25 C26 C27 1.1(8) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C24 C23 C28 C27 0.3(6) . . . . ?
P3 C23 C28 C27 -179.5(3) . . . . ?
C17 P3 C29 C30 -102.9(4) . . . . ?
C23 P3 C29 C30 3.8(4) . . . . ?
Cu1 P3 C29 C30 133.8(3) . . . . ?
C17 P3 C29 C34 78.2(3) . . . . ?
C23 P3 C29 C34 -175.1(3) . . . . ?
Cu1 P3 C29 C34 -45.1(3) . . . . ?
C34 C29 C30 C31 0.5(6) . . . . ?
P3 C29 C30 C31 -178.4(3) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C32 C33 C34 C29 -1.1(6) . . . . ?
C30 C29 C34 C33 0.3(6) . . . . ?
P3 C29 C34 C33 179.2(3) . . . . ?

####################################################################### 
# 
# 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_dw_b1_0262_sq
_database_code_depnum_ccdc_archive 'CCDC 1890520'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             'AP_79 Se Pd/169'
_cambridge_data_id               DW_B1_0262
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 N4 P4 Pd Se2 2+, 2(B F4 -), C H2 Cl2'
_chemical_formula_sum            'C53 H70 B2 Cl2 F8 N4 P4 Pd Se2'
_chemical_formula_weight         1395.85

#------------------------------------------------------------------------------
# the dichloromethane moleculesare included in the sum formula and F(000),
#    but omitted from the model and handled by SQUEEZE
# the atom sites are therefore 4 x C, 8 x Cl, 8 x H per unit cell short of the
#    stated (correct) sum formula
#------------------------------------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8880(4)
_cell_length_b                   19.8347(7)
_cell_length_c                   28.1508(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.458(2)
_cell_angle_gamma                90
_cell_volume                     6079.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      66.78

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.170
_shelx_estimated_absorpt_T_min   0.372
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46784
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.725
_diffrn_reflns_theta_max         66.810
_diffrn_reflns_theta_full        66.810
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10690
_reflns_number_gt                9173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;Both BF4- anions are rotationally disordered to some degree.
Both were modelled with two well-defined sets of F atoms, each set having
a common site occupancy factor, and with the SOFs for the two sets
constrained to sum to unity. A single common isotropic ADP was refined for
all of the F atoms. All B---F distances are restrained to a common refined
value and all F...F distances are restrained to 1.633 times that value.

A disordered dichloromethane molecule (one per asymmetric unit = 4 per cell)
is clearly visible, but it was difficult to define discrete molecules with
a reasonable geometry. SQUEEZE has therefore been applied. SQUEEZE corrects
for the expected 4 dichloromethane molecules per unit cell
(172 electrons corrected vs 168 calculated).,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+12.8990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10690
_refine_ls_number_parameters     662
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.086

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 0.63523(2) 0.30509(2) 0.34548(2) 0.01741(7) Uani 1 1 d . . . . .
Se1 Se 0.51174(3) 0.27116(2) 0.27472(2) 0.02532(10) Uani 1 1 d . . . . .
Se2 Se 0.81854(3) 0.36508(2) 0.30910(2) 0.02358(9) Uani 1 1 d . . . . .
P1 P 0.60034(8) 0.30900(4) 0.21177(3) 0.01797(17) Uani 1 1 d . . . . .
P2 P 0.78690(8) 0.36986(4) 0.23335(3) 0.01726(17) Uani 1 1 d . . . . .
P3 P 0.47338(8) 0.25427(4) 0.38569(3) 0.01905(17) Uani 1 1 d . . . . .
P4 P 0.74320(8) 0.32695(5) 0.41666(3) 0.02068(18) Uani 1 1 d . . . . .
N1 N 0.6428(3) 0.38997(14) 0.21710(9) 0.0196(6) Uani 1 1 d . . . . .
N2 N 0.7526(3) 0.29484(14) 0.20870(9) 0.0194(6) Uani 1 1 d . . . . .
N3 N 0.5257(3) 0.28987(16) 0.16426(10) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.554814 0.309709 0.138758 0.029 Uiso 1 1 calc R U . . .
N4 N 0.8888(3) 0.41250(15) 0.20548(10) 0.0234(6) Uani 1 1 d . . . . .
H4 H 0.877684 0.411349 0.174492 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5719(4) 0.45467(19) 0.22172(13) 0.0282(8) Uani 1 1 d . . . . .
C2 C 0.5956(4) 0.4864(2) 0.27019(15) 0.0409(10) Uani 1 1 d . . . . .
H2A H 0.683247 0.496666 0.273693 0.061 Uiso 1 1 calc R U . . .
H2B H 0.570785 0.454951 0.295163 0.061 Uiso 1 1 calc R U . . .
H2C H 0.547928 0.528165 0.272899 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4355(4) 0.4400(2) 0.21526(18) 0.0443(11) Uani 1 1 d . . . . .
H3A H 0.409673 0.406599 0.238808 0.066 Uiso 1 1 calc R U . . .
H3B H 0.420540 0.422270 0.183235 0.066 Uiso 1 1 calc R U . . .
H3C H 0.388545 0.481664 0.219569 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6153(4) 0.5020(2) 0.18239(16) 0.0418(10) Uani 1 1 d . . . . .
H4A H 0.702952 0.511557 0.186796 0.063 Uiso 1 1 calc R U . . .
H4B H 0.568712 0.544209 0.183751 0.063 Uiso 1 1 calc R U . . .
H4C H 0.602019 0.480519 0.151418 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8268(3) 0.23151(19) 0.20431(14) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.9576(4) 0.2520(2) 0.19378(15) 0.0353(9) Uani 1 1 d . . . . .
H6A H 0.959234 0.278677 0.164504 0.053 Uiso 1 1 calc R U . . .
H6B H 1.008155 0.211498 0.189822 0.053 Uiso 1 1 calc R U . . .
H6C H 0.990173 0.278951 0.220174 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8223(5) 0.1897(2) 0.2497(2) 0.0562(14) Uani 1 1 d . . . . .
H7A H 0.737279 0.176362 0.255931 0.084 Uiso 1 1 calc R U . . .
H7B H 0.853716 0.216510 0.276381 0.084 Uiso 1 1 calc R U . . .
H7C H 0.873080 0.149249 0.245949 0.084 Uiso 1 1 calc R U . . .
C8 C 0.7774(5) 0.1924(3) 0.1618(2) 0.074(2) Uani 1 1 d . . . . .
H8A H 0.771793 0.222357 0.134185 0.111 Uiso 1 1 calc R U . . .
H8B H 0.695612 0.174693 0.169103 0.111 Uiso 1 1 calc R U . . .
H8C H 0.832815 0.154850 0.154681 0.111 Uiso 1 1 calc R U . . .
C9 C 0.4159(3) 0.2451(2) 0.15370(13) 0.0322(9) Uani 1 1 d . . . . .
C10 C 0.4189(4) 0.2342(3) 0.09999(14) 0.0416(11) Uani 1 1 d . . . . .
H10A H 0.408047 0.277559 0.083787 0.062 Uiso 1 1 calc R U . . .
H10B H 0.352430 0.203535 0.090599 0.062 Uiso 1 1 calc R U . . .
H10C H 0.498037 0.214558 0.091135 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2979(4) 0.2808(3) 0.16787(18) 0.0556(14) Uani 1 1 d . . . . .
H11A H 0.300068 0.290356 0.202022 0.083 Uiso 1 1 calc R U . . .
H11B H 0.227382 0.251862 0.160496 0.083 Uiso 1 1 calc R U . . .
H11C H 0.290441 0.323207 0.150203 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4264(4) 0.1765(2) 0.17802(15) 0.0451(11) Uani 1 1 d . . . . .
H12A H 0.420380 0.182346 0.212490 0.068 Uiso 1 1 calc R U . . .
H12B H 0.505659 0.156002 0.170335 0.068 Uiso 1 1 calc R U . . .
H12C H 0.359775 0.147139 0.166839 0.068 Uiso 1 1 calc R U . . .
C13 C 0.9994(3) 0.4541(2) 0.21971(13) 0.0285(8) Uani 1 1 d . . . . .
C14 C 0.9586(4) 0.5170(2) 0.24655(18) 0.0478(12) Uani 1 1 d . . . . .
H14A H 0.915883 0.503601 0.275571 0.072 Uiso 1 1 calc R U . . .
H14B H 0.903053 0.543556 0.226393 0.072 Uiso 1 1 calc R U . . .
H14C H 1.030755 0.544173 0.254934 0.072 Uiso 1 1 calc R U . . .
C15 C 1.0898(4) 0.4139(2) 0.24956(15) 0.0411(10) Uani 1 1 d . . . . .
H15A H 1.050621 0.400268 0.279286 0.062 Uiso 1 1 calc R U . . .
H15B H 1.161961 0.441690 0.256704 0.062 Uiso 1 1 calc R U . . .
H15C H 1.115133 0.373632 0.231978 0.062 Uiso 1 1 calc R U . . .
C16 C 1.0594(4) 0.4735(3) 0.17295(15) 0.0438(11) Uani 1 1 d . . . . .
H16A H 1.081982 0.432597 0.155560 0.066 Uiso 1 1 calc R U . . .
H16B H 1.133340 0.500292 0.179430 0.066 Uiso 1 1 calc R U . . .
H16C H 1.001639 0.500126 0.153780 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3433(3) 0.22578(18) 0.34930(11) 0.0211(7) Uani 1 1 d . . . . .
C18 C 0.2453(3) 0.26825(19) 0.33840(13) 0.0272(8) Uani 1 1 d . . . . .
H18A H 0.241303 0.311906 0.352180 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1536(4) 0.2469(2) 0.30749(14) 0.0353(9) Uani 1 1 d . . . . .
H19A H 0.086067 0.275734 0.300590 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1599(4) 0.1839(2) 0.28664(14) 0.0333(9) Uani 1 1 d . . . . .
H20A H 0.097604 0.170023 0.264938 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2561(4) 0.1413(2) 0.29720(14) 0.0312(8) Uani 1 1 d . . . . .
H21A H 0.259529 0.097795 0.283109 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3480(3) 0.16174(19) 0.32840(13) 0.0269(8) Uani 1 1 d . . . . .
H22A H 0.414296 0.132251 0.335624 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5224(3) 0.17484(18) 0.41195(12) 0.0238(7) Uani 1 1 d . . . . .
C24 C 0.6340(4) 0.1480(2) 0.39791(13) 0.0284(8) Uani 1 1 d . . . . .
H24A H 0.686191 0.173328 0.377728 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6697(4) 0.0848(2) 0.41307(15) 0.0401(10) Uani 1 1 d . . . . .
H25A H 0.746994 0.067231 0.403721 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5943(5) 0.0469(2) 0.44158(15) 0.0491(12) Uani 1 1 d . . . . .
H26A H 0.619388 0.003444 0.451946 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4817(5) 0.0727(2) 0.45507(16) 0.0492(12) Uani 1 1 d . . . . .
H27A H 0.429263 0.046609 0.474611 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4448(4) 0.1364(2) 0.44028(14) 0.0350(9) Uani 1 1 d . . . . .
H28A H 0.367146 0.153655 0.449412 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4019(3) 0.31264(19) 0.42675(12) 0.0231(7) Uani 1 1 d . . . . .
C30 C 0.3511(4) 0.2940(2) 0.47020(13) 0.0301(8) Uani 1 1 d . . . . .
H30A H 0.360245 0.249254 0.481701 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2876(4) 0.3411(2) 0.49620(14) 0.0391(10) Uani 1 1 d . . . . .
H31A H 0.254297 0.328605 0.526008 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2714(4) 0.4062(2) 0.47988(15) 0.0413(10) Uani 1 1 d . . . . .
H32A H 0.225603 0.437615 0.498030 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3222(4) 0.4256(2) 0.43688(14) 0.0373(9) Uani 1 1 d . . . . .
H33A H 0.312100 0.470457 0.425589 0.045 Uiso 1 1 calc R U . . .
C34 C 0.3880(4) 0.3788(2) 0.41055(13) 0.0288(8) Uani 1 1 d . . . . .
H34A H 0.423870 0.391926 0.381315 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8740(3) 0.27144(19) 0.42570(12) 0.0247(8) Uani 1 1 d . . . . .
C36 C 0.9124(4) 0.2262(2) 0.39106(13) 0.0293(8) Uani 1 1 d . . . . .
H36A H 0.873351 0.226136 0.360750 0.035 Uiso 1 1 calc R U . . .
C37 C 1.0068(4) 0.1813(2) 0.40039(15) 0.0378(10) Uani 1 1 d . . . . .
H37A H 1.031226 0.149879 0.376805 0.045 Uiso 1 1 calc R U . . .
C38 C 1.0658(4) 0.1823(2) 0.44419(16) 0.0413(10) Uani 1 1 d . . . . .
H38A H 1.130097 0.151178 0.450663 0.050 Uiso 1 1 calc R U . . .
C39 C 1.0319(4) 0.2279(2) 0.47824(15) 0.0416(10) Uani 1 1 d . . . . .
H39A H 1.074464 0.229176 0.507811 0.050 Uiso 1 1 calc R U . . .
C40 C 0.9363(4) 0.2718(2) 0.46973(13) 0.0331(9) Uani 1 1 d . . . . .
H40A H 0.912077 0.302560 0.493759 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6681(3) 0.3226(2) 0.47435(12) 0.0267(8) Uani 1 1 d . . . . .
C42 C 0.6257(4) 0.3809(2) 0.49677(13) 0.0343(9) Uani 1 1 d . . . . .
H42A H 0.632515 0.423506 0.481619 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5736(4) 0.3757(3) 0.54149(15) 0.0468(12) Uani 1 1 d . . . . .
H43A H 0.545279 0.415231 0.557000 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5623(5) 0.3145(3) 0.56361(14) 0.0498(13) Uani 1 1 d . . . . .
H44A H 0.527154 0.311937 0.594336 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6019(4) 0.2563(3) 0.54130(14) 0.0441(11) Uani 1 1 d . . . . .
H45A H 0.592135 0.213737 0.556274 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6560(4) 0.2605(2) 0.49704(13) 0.0318(9) Uani 1 1 d . . . . .
H46A H 0.684996 0.220761 0.482020 0.038 Uiso 1 1 calc R U . . .
C47 C 0.8026(4) 0.41268(19) 0.41332(11) 0.0266(8) Uani 1 1 d . . . . .
C48 C 0.9265(4) 0.4275(2) 0.41895(15) 0.0401(10) Uani 1 1 d . . . . .
H48A H 0.983510 0.392704 0.426320 0.048 Uiso 1 1 calc R U . . .
C49 C 0.9666(5) 0.4937(3) 0.41373(19) 0.0573(14) Uani 1 1 d . . . . .
H49A H 1.051451 0.504030 0.416981 0.069 Uiso 1 1 calc R U . . .
C50 C 0.8836(6) 0.5442(3) 0.40386(18) 0.0595(15) Uani 1 1 d . . . . .
H50A H 0.911164 0.589482 0.401108 0.071 Uiso 1 1 calc R U . . .
C51 C 0.7607(5) 0.5296(2) 0.39795(15) 0.0482(12) Uani 1 1 d . . . . .
H51A H 0.703914 0.564656 0.390908 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7203(4) 0.4643(2) 0.40226(13) 0.0345(9) Uani 1 1 d . . . . .
H52A H 0.635753 0.454198 0.397664 0.041 Uiso 1 1 calc R U . . .
B1 B 0.7406(4) 0.3716(2) 0.07171(13) 0.0533(16) Uani 1 1 d D . . . .
F1 F 0.8360(7) 0.3864(4) 0.1039(2) 0.0530(4) Uiso 0.467(13) 1 d D U P . .
F2 F 0.7570(6) 0.3948(4) 0.02876(18) 0.0530(4) Uiso 0.446(3) 1 d D U P . .
F3 F 0.6262(5) 0.3797(3) 0.0920(2) 0.0530(4) Uiso 0.446(3) 1 d D U P . .
F4 F 0.7513(6) 0.2970(3) 0.0689(2) 0.0530(4) Uiso 0.446(3) 1 d D U P . .
F1A F 0.8022(7) 0.4047(4) 0.10664(18) 0.0530(4) Uiso 0.533(13) 1 d D U P . .
F2A F 0.7247(7) 0.4192(4) 0.0330(2) 0.0530(4) Uiso 0.366(3) 1 d D U P . .
F3A F 0.6217(6) 0.3558(4) 0.0859(3) 0.0530(4) Uiso 0.366(3) 1 d D U P . .
F4A F 0.7941(7) 0.3157(3) 0.0534(3) 0.0530(4) Uiso 0.366(3) 1 d D U P . .
F2B F 0.6709(12) 0.4340(5) 0.0671(5) 0.0530(4) Uiso 0.188(2) 1 d D U P . .
F3B F 0.6624(12) 0.3222(5) 0.0837(5) 0.0530(4) Uiso 0.188(2) 1 d D U P . .
F4B F 0.7952(12) 0.3626(7) 0.0292(4) 0.0530(4) Uiso 0.188(2) 1 d D U P . .
B2 B 0.3482(4) 0.5514(2) 0.33988(13) 0.0353(10) Uani 1 1 d D . . . .
F5 F 0.2970(5) 0.5222(3) 0.30015(17) 0.0530(4) Uiso 0.501(4) 1 d D U P . .
F6 F 0.4391(5) 0.5164(3) 0.36105(19) 0.0530(4) Uiso 0.501(4) 1 d D U P . .
F7 F 0.3903(5) 0.6157(2) 0.3259(2) 0.0530(4) Uiso 0.501(4) 1 d D U P . .
F8 F 0.2510(6) 0.5608(4) 0.3721(2) 0.0530(4) Uiso 0.501(4) 1 d D U P . .
F5A F 0.3206(5) 0.4870(2) 0.32137(19) 0.0530(4) Uiso 0.499(4) 1 d D U P . .
F6A F 0.4652(5) 0.5423(3) 0.36309(19) 0.0530(4) Uiso 0.499(4) 1 d D U P . .
F7A F 0.3634(5) 0.5955(3) 0.30365(19) 0.0530(4) Uiso 0.499(4) 1 d D U P . .
F8A F 0.2667(6) 0.5713(4) 0.3734(2) 0.0530(4) Uiso 0.499(4) 1 d D U P . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P3 2.3313(9) . ?
Pd1 P4 2.3554(8) . ?
Pd1 Se1 2.4871(4) . ?
Pd1 Se2 2.5457(4) . ?
Se1 P1 2.1589(9) . ?
Se2 P2 2.1594(8) . ?
P1 N3 1.605(3) . ?
P1 N1 1.678(3) . ?
P1 N2 1.684(3) . ?
P2 N4 1.605(3) . ?
P2 N1 1.678(3) . ?
P2 N2 1.683(3) . ?
P3 C29 1.816(4) . ?
P3 C23 1.819(4) . ?
P3 C17 1.831(4) . ?
P4 C35 1.817(4) . ?
P4 C47 1.822(4) . ?
P4 C41 1.826(4) . ?
N1 C1 1.504(5) . ?
N2 C5 1.499(5) . ?
N3 C9 1.516(5) . ?
N3 H3 0.8800 . ?
N4 C13 1.511(4) . ?
N4 H4 0.8800 . ?
C1 C2 1.523(5) . ?
C1 C3 1.523(6) . ?
C1 C4 1.529(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.512(5) . ?
C5 C8 1.522(6) . ?
C5 C7 1.525(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.523(6) . ?
C9 C12 1.527(7) . ?
C9 C10 1.528(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.516(6) . ?
C13 C16 1.524(5) . ?
C13 C14 1.526(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.392(5) . ?
C17 C22 1.401(5) . ?
C18 C19 1.385(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(5) . ?
C23 C28 1.394(5) . ?
C24 C25 1.380(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.375(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.396(5) . ?
C29 C34 1.397(5) . ?
C30 C31 1.376(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.390(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(5) . ?
C35 C40 1.408(5) . ?
C36 C37 1.384(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.370(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.377(6) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C46 1.394(6) . ?
C41 C42 1.398(6) . ?
C42 C43 1.389(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.384(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.388(6) . ?
C47 C52 1.394(6) . ?
C48 C49 1.392(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.377(8) . ?
C49 H49A 0.9500 . ?
C50 C51 1.378(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.374(6) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
B1 F1 1.405(6) . ?
B1 F2 1.307(6) . ?
B1 F3 1.384(6) . ?
B1 F4 1.485(6) . ?
B1 F1A 1.356(6) . ?
B1 F2A 1.451(6) . ?
B1 F3A 1.394(6) . ?
B1 F4A 1.356(6) . ?
B1 F2B 1.458(8) . ?
B1 F3B 1.342(8) . ?
B1 F4B 1.353(8) . ?
B2 F5 1.374(5) . ?
B2 F6 1.344(6) . ?
B2 F7 1.411(6) . ?
B2 F8 1.412(6) . ?
B2 F5A 1.411(6) . ?
B2 F6A 1.438(6) . ?
B2 F7A 1.354(5) . ?
B2 F8A 1.360(6) . ?

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
P3 Pd1 P4 92.32(3) . . ?
P3 Pd1 Se1 82.30(2) . . ?
P4 Pd1 Se1 173.79(3) . . ?
P3 Pd1 Se2 174.59(2) . . ?
P4 Pd1 Se2 82.45(2) . . ?
Se1 Pd1 Se2 102.998(14) . . ?
P1 Se1 Pd1 108.72(3) . . ?
P2 Se2 Pd1 107.36(3) . . ?
N3 P1 N1 116.00(15) . . ?
N3 P1 N2 114.19(15) . . ?
N1 P1 N2 83.88(14) . . ?
N3 P1 Se1 112.03(11) . . ?
N1 P1 Se1 112.59(10) . . ?
N2 P1 Se1 115.51(10) . . ?
N4 P2 N1 112.95(15) . . ?
N4 P2 N2 114.61(15) . . ?
N1 P2 N2 83.90(14) . . ?
N4 P2 Se2 113.60(11) . . ?
N1 P2 Se2 114.89(10) . . ?
N2 P2 Se2 113.68(10) . . ?
C29 P3 C23 114.81(16) . . ?
C29 P3 C17 102.68(16) . . ?
C23 P3 C17 100.57(16) . . ?
C29 P3 Pd1 111.28(12) . . ?
C23 P3 Pd1 110.57(12) . . ?
C17 P3 Pd1 116.50(11) . . ?
C35 P4 C47 107.13(18) . . ?
C35 P4 C41 101.70(17) . . ?
C47 P4 C41 104.59(17) . . ?
C35 P4 Pd1 113.14(12) . . ?
C47 P4 Pd1 107.63(11) . . ?
C41 P4 Pd1 121.60(12) . . ?
C1 N1 P1 133.1(2) . . ?
C1 N1 P2 131.2(2) . . ?
P1 N1 P2 93.06(15) . . ?
C5 N2 P2 131.1(2) . . ?
C5 N2 P1 132.5(2) . . ?
P2 N2 P1 92.68(14) . . ?
C9 N3 P1 134.0(2) . . ?
C9 N3 H3 113.0 . . ?
P1 N3 H3 113.0 . . ?
C13 N4 P2 135.3(2) . . ?
C13 N4 H4 112.4 . . ?
P2 N4 H4 112.4 . . ?
N1 C1 C2 110.3(3) . . ?
N1 C1 C3 109.1(3) . . ?
C2 C1 C3 110.1(3) . . ?
N1 C1 C4 107.4(3) . . ?
C2 C1 C4 110.1(4) . . ?
C3 C1 C4 109.7(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 107.5(3) . . ?
N2 C5 C8 107.7(3) . . ?
C6 C5 C8 108.1(4) . . ?
N2 C5 C7 111.5(3) . . ?
C6 C5 C7 110.3(3) . . ?
C8 C5 C7 111.6(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C11 109.9(4) . . ?
N3 C9 C12 112.2(3) . . ?
C11 C9 C12 110.9(4) . . ?
N3 C9 C10 104.7(3) . . ?
C11 C9 C10 110.4(4) . . ?
C12 C9 C10 108.4(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C15 111.8(3) . . ?
N4 C13 C16 104.8(3) . . ?
C15 C13 C16 109.3(4) . . ?
N4 C13 C14 110.1(3) . . ?
C15 C13 C14 110.2(4) . . ?
C16 C13 C14 110.5(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 P3 121.7(3) . . ?
C22 C17 P3 119.0(3) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22A 119.9 . . ?
C17 C22 H22A 119.9 . . ?
C24 C23 C28 119.3(4) . . ?
C24 C23 P3 118.1(3) . . ?
C28 C23 P3 122.0(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C23 119.6(4) . . ?
C27 C28 H28A 120.2 . . ?
C23 C28 H28A 120.2 . . ?
C30 C29 C34 119.5(3) . . ?
C30 C29 P3 124.3(3) . . ?
C34 C29 P3 115.9(3) . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C33 C34 C29 120.6(4) . . ?
C33 C34 H34A 119.7 . . ?
C29 C34 H34A 119.7 . . ?
C36 C35 C40 118.4(4) . . ?
C36 C35 P4 122.1(3) . . ?
C40 C35 P4 119.4(3) . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C39 C40 C35 120.5(4) . . ?
C39 C40 H40A 119.7 . . ?
C35 C40 H40A 119.7 . . ?
C46 C41 C42 119.4(3) . . ?
C46 C41 P4 119.6(3) . . ?
C42 C41 P4 120.9(3) . . ?
C43 C42 C41 119.1(4) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 H46A 119.7 . . ?
C41 C46 H46A 119.7 . . ?
C48 C47 C52 119.5(4) . . ?
C48 C47 P4 122.5(3) . . ?
C52 C47 P4 118.0(3) . . ?
C47 C48 C49 119.5(5) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C52 C51 C50 119.9(5) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C47 120.4(4) . . ?
C51 C52 H52A 119.8 . . ?
C47 C52 H52A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 N1 C1 64.5(3) . . . . ?
N2 P1 N1 C1 178.5(3) . . . . ?
Se1 P1 N1 C1 -66.4(3) . . . . ?
N3 P1 N1 P2 -133.12(15) . . . . ?
N2 P1 N1 P2 -19.15(13) . . . . ?
Se1 P1 N1 P2 95.97(11) . . . . ?
N4 P2 N1 C1 -63.7(3) . . . . ?
N2 P2 N1 C1 -177.9(3) . . . . ?
Se2 P2 N1 C1 68.8(3) . . . . ?
N4 P2 N1 P1 133.34(14) . . . . ?
N2 P2 N1 P1 19.16(13) . . . . ?
Se2 P2 N1 P1 -94.15(11) . . . . ?
N4 P2 N2 C5 68.8(3) . . . . ?
N1 P2 N2 C5 -178.7(3) . . . . ?
Se2 P2 N2 C5 -64.2(3) . . . . ?
N4 P2 N2 P1 -131.56(15) . . . . ?
N1 P2 N2 P1 -19.08(13) . . . . ?
Se2 P2 N2 P1 95.46(11) . . . . ?
N3 P1 N2 C5 -66.0(3) . . . . ?
N1 P1 N2 C5 178.2(3) . . . . ?
Se1 P1 N2 C5 66.1(3) . . . . ?
N3 P1 N2 P2 134.88(15) . . . . ?
N1 P1 N2 P2 19.09(13) . . . . ?
Se1 P1 N2 P2 -93.05(12) . . . . ?
N1 P1 N3 C9 -139.3(3) . . . . ?
N2 P1 N3 C9 125.6(4) . . . . ?
Se1 P1 N3 C9 -8.1(4) . . . . ?
N1 P2 N4 C13 128.8(4) . . . . ?
N2 P2 N4 C13 -137.4(3) . . . . ?
Se2 P2 N4 C13 -4.3(4) . . . . ?
P1 N1 C1 C2 114.5(4) . . . . ?
P2 N1 C1 C2 -41.9(4) . . . . ?
P1 N1 C1 C3 -6.6(5) . . . . ?
P2 N1 C1 C3 -163.0(3) . . . . ?
P1 N1 C1 C4 -125.5(3) . . . . ?
P2 N1 C1 C4 78.2(4) . . . . ?
P2 N2 C5 C6 -38.9(4) . . . . ?
P1 N2 C5 C6 169.3(3) . . . . ?
P2 N2 C5 C8 -155.1(4) . . . . ?
P1 N2 C5 C8 53.0(5) . . . . ?
P2 N2 C5 C7 82.1(4) . . . . ?
P1 N2 C5 C7 -69.7(4) . . . . ?
P1 N3 C9 C11 77.8(5) . . . . ?
P1 N3 C9 C12 -46.1(5) . . . . ?
P1 N3 C9 C10 -163.5(3) . . . . ?
P2 N4 C13 C15 56.2(5) . . . . ?
P2 N4 C13 C16 174.4(3) . . . . ?
P2 N4 C13 C14 -66.8(5) . . . . ?
C29 P3 C17 C18 33.5(3) . . . . ?
C23 P3 C17 C18 152.1(3) . . . . ?
Pd1 P3 C17 C18 -88.4(3) . . . . ?
C29 P3 C17 C22 -152.4(3) . . . . ?
C23 P3 C17 C22 -33.8(3) . . . . ?
Pd1 P3 C17 C22 85.7(3) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
P3 C17 C18 C19 174.5(3) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C17 0.0(6) . . . . ?
C18 C17 C22 C21 0.2(5) . . . . ?
P3 C17 C22 C21 -174.1(3) . . . . ?
C29 P3 C23 C24 -139.6(3) . . . . ?
C17 P3 C23 C24 111.0(3) . . . . ?
Pd1 P3 C23 C24 -12.7(3) . . . . ?
C29 P3 C23 C28 49.3(4) . . . . ?
C17 P3 C23 C28 -60.1(3) . . . . ?
Pd1 P3 C23 C28 176.2(3) . . . . ?
C28 C23 C24 C25 -2.1(6) . . . . ?
P3 C23 C24 C25 -173.5(3) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C26 C27 C28 C23 -0.6(7) . . . . ?
C24 C23 C28 C27 1.8(6) . . . . ?
P3 C23 C28 C27 172.8(3) . . . . ?
C23 P3 C29 C30 -19.9(4) . . . . ?
C17 P3 C29 C30 88.2(3) . . . . ?
Pd1 P3 C29 C30 -146.5(3) . . . . ?
C23 P3 C29 C34 166.4(3) . . . . ?
C17 P3 C29 C34 -85.4(3) . . . . ?
Pd1 P3 C29 C34 39.9(3) . . . . ?
C34 C29 C30 C31 0.3(6) . . . . ?
P3 C29 C30 C31 -173.1(3) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C30 C31 C32 C33 -1.5(7) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C32 C33 C34 C29 0.8(6) . . . . ?
C30 C29 C34 C33 -1.2(6) . . . . ?
P3 C29 C34 C33 172.7(3) . . . . ?
C47 P4 C35 C36 -111.8(3) . . . . ?
C41 P4 C35 C36 138.8(3) . . . . ?
Pd1 P4 C35 C36 6.7(3) . . . . ?
C47 P4 C35 C40 70.9(3) . . . . ?
C41 P4 C35 C40 -38.6(3) . . . . ?
Pd1 P4 C35 C40 -170.7(3) . . . . ?
C40 C35 C36 C37 2.0(6) . . . . ?
P4 C35 C36 C37 -175.3(3) . . . . ?
C35 C36 C37 C38 -1.5(6) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C37 C38 C39 C40 2.0(7) . . . . ?
C38 C39 C40 C35 -1.4(7) . . . . ?
C36 C35 C40 C39 -0.6(6) . . . . ?
P4 C35 C40 C39 176.8(3) . . . . ?
C35 P4 C41 C46 -43.0(3) . . . . ?
C47 P4 C41 C46 -154.4(3) . . . . ?
Pd1 P4 C41 C46 83.8(3) . . . . ?
C35 P4 C41 C42 135.1(3) . . . . ?
C47 P4 C41 C42 23.8(4) . . . . ?
Pd1 P4 C41 C42 -98.1(3) . . . . ?
C46 C41 C42 C43 0.7(6) . . . . ?
P4 C41 C42 C43 -177.4(3) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C42 C43 C44 C45 -0.6(7) . . . . ?
C43 C44 C45 C46 1.7(7) . . . . ?
C44 C45 C46 C41 -1.5(6) . . . . ?
C42 C41 C46 C45 0.3(6) . . . . ?
P4 C41 C46 C45 178.5(3) . . . . ?
C35 P4 C47 C48 -2.2(4) . . . . ?
C41 P4 C47 C48 105.2(3) . . . . ?
Pd1 P4 C47 C48 -124.1(3) . . . . ?
C35 P4 C47 C52 174.5(3) . . . . ?
C41 P4 C47 C52 -78.1(3) . . . . ?
Pd1 P4 C47 C52 52.5(3) . . . . ?
C52 C47 C48 C49 0.4(6) . . . . ?
P4 C47 C48 C49 176.9(3) . . . . ?
C47 C48 C49 C50 1.1(7) . . . . ?
C48 C49 C50 C51 -1.5(8) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
C50 C51 C52 C47 1.0(6) . . . . ?
C48 C47 C52 C51 -1.4(6) . . . . ?
P4 C47 C52 C51 -178.2(3) . . . . ?


