#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:07:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180061 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050774
loop_
_publ_author_name
'Inés García-Seijo, M.'
'Habtemariam, Abraha'
'Parsons, Simon'
'Gould, R. O.'
'Esther García-Fernández, M.'
_publ_section_title
;
 Reactivity of a cationic square-planar palladium(II) chloro complex
 containing bis[2-(diphenylphosphino)ethyl]amine: chloro substitutions
 by anionic ligands and formation of neutral digold(I) compounds
 possessing linear PAuX fragments. The X-Ray crystal structure of
 Au2[Ph2P(CH2)2N(NO)(CH2)2PPh2]Cl2
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              636
_journal_paper_doi               10.1039/b109675n
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'Pd Cl NH(C2H4PPh2)2 .Cl.H2O'
_chemical_formula_sum            'C28 H31 Cl2 N O P2 Pd'
_chemical_formula_weight         636.78
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geometric, except water hydrogens'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.245(3)
_cell_length_b                   15.725(2)
_cell_length_c                   17.788(2)
_cell_measurement_reflns_used    1763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44
_cell_measurement_theta_min      4
_cell_volume                     5482.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_sigmaI/netI    0.1567
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36346
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11191
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                5662
_reflns_number_total             11191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109675n.txt
_cod_data_source_block           pdgshi
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5482.8(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.08860(3) 0.06186(3) 0.30014(3) 0.02081(14) Uani 1 1 d . . .
Cl1 Cl 0.05268(8) -0.06840(10) 0.24507(10) 0.0275(4) Uani 1 1 d . . .
P1A P 0.02321(9) 0.14079(11) 0.20016(10) 0.0217(4) Uani 1 1 d . . .
C1A1 C 0.0322(3) 0.1211(4) 0.1033(4) 0.0213(15) Uani 1 1 d . . .
C1A2 C 0.0865(3) 0.0714(5) 0.0939(4) 0.0326(18) Uani 1 1 d . . .
H1A2 H 0.1171 0.0474 0.1381 0.039 Uiso 1 1 calc R . .
C1A3 C 0.0964(4) 0.0565(5) 0.0210(4) 0.0353(18) Uani 1 1 d . . .
H1A3 H 0.1335 0.0223 0.0152 0.042 Uiso 1 1 calc R . .
C1A4 C 0.0523(3) 0.0914(4) -0.0430(4) 0.0275(17) Uani 1 1 d . . .
H1A4 H 0.0594 0.0819 -0.0932 0.033 Uiso 1 1 calc R . .
C1A5 C -0.0021(4) 0.1401(5) -0.0348(4) 0.041(2) Uani 1 1 d . . .
H1A5 H -0.0325 0.1641 -0.0792 0.049 Uiso 1 1 calc R . .
C1A6 C -0.0122(3) 0.1540(5) 0.0395(4) 0.0314(18) Uani 1 1 d . . .
H1A6 H -0.0502 0.1865 0.0453 0.038 Uiso 1 1 calc R . .
C1B1 C -0.0670(3) 0.1403(4) 0.1947(4) 0.0240(16) Uani 1 1 d . . .
C1B2 C -0.1005(3) 0.0621(4) 0.1866(4) 0.0280(17) Uani 1 1 d . . .
H1B2 H -0.0754 0.0114 0.1844 0.034 Uiso 1 1 calc R . .
C1B3 C -0.1703(3) 0.0572(5) 0.1816(4) 0.0313(17) Uani 1 1 d . . .
H1B3 H -0.1932 0.0039 0.1741 0.038 Uiso 1 1 calc R . .
C1B4 C -0.2058(4) 0.1312(5) 0.1878(4) 0.0326(18) Uani 1 1 d . . .
H1B4 H -0.2533 0.1283 0.1848 0.039 Uiso 1 1 calc R . .
C1B5 C -0.1736(4) 0.2079(5) 0.1980(4) 0.0373(19) Uani 1 1 d . . .
H1B5 H -0.1984 0.2580 0.2029 0.045 Uiso 1 1 calc R . .
C1B6 C -0.1042(3) 0.2125(4) 0.2012(4) 0.0273(17) Uani 1 1 d . . .
H1B6 H -0.0820 0.2662 0.2081 0.033 Uiso 1 1 calc R . .
C2A C 0.0564(3) 0.2466(4) 0.2266(4) 0.0247(16) Uani 1 1 d . . .
H2A1 H 0.0948 0.2583 0.2029 0.030 Uiso 1 1 calc R . .
H2A2 H 0.0203 0.2894 0.2069 0.030 Uiso 1 1 calc R . .
C3A C 0.0808(3) 0.2531(4) 0.3149(4) 0.0284(17) Uani 1 1 d . . .
H3A1 H 0.1063 0.3068 0.3295 0.034 Uiso 1 1 calc R . .
H3A2 H 0.0412 0.2531 0.3381 0.034 Uiso 1 1 calc R . .
N4A N 0.1261(3) 0.1785(3) 0.3447(3) 0.0227(13) Uani 1 1 d . . .
H4A H 0.1644 0.1871 0.3258 0.027 Uiso 1 1 calc R . .
C5A C 0.1525(4) 0.1815(4) 0.4309(3) 0.0300(17) Uani 1 1 d . . .
H5A1 H 0.1140 0.1786 0.4560 0.036 Uiso 1 1 calc R . .
H5A2 H 0.1774 0.2354 0.4465 0.036 Uiso 1 1 calc R . .
C6A C 0.2001(3) 0.1061(4) 0.4563(4) 0.0290(17) Uani 1 1 d . . .
H6A1 H 0.2125 0.1017 0.5136 0.035 Uiso 1 1 calc R . .
H6A2 H 0.2425 0.1145 0.4390 0.035 Uiso 1 1 calc R . .
P7A P 0.15751(9) 0.00858(11) 0.41369(10) 0.0239(4) Uani 1 1 d . . .
C7A1 C 0.1105(3) -0.0365(4) 0.4800(4) 0.0250(16) Uani 1 1 d . . .
C7A2 C 0.0526(4) -0.0814(4) 0.4490(4) 0.0347(18) Uani 1 1 d . . .
H7A2 H 0.0367 -0.0856 0.3942 0.042 Uiso 1 1 calc R . .
C7A3 C 0.0164(4) -0.1209(5) 0.4955(4) 0.042(2) Uani 1 1 d . . .
H7A3 H -0.0238 -0.1523 0.4732 0.050 Uiso 1 1 calc R . .
C7A4 C 0.0405(4) -0.1136(5) 0.5765(4) 0.041(2) Uani 1 1 d . . .
H7A4 H 0.0162 -0.1397 0.6096 0.049 Uiso 1 1 calc R . .
C7A5 C 0.0990(4) -0.0689(5) 0.6076(4) 0.046(2) Uani 1 1 d . . .
H7A5 H 0.1150 -0.0643 0.6624 0.055 Uiso 1 1 calc R . .
C7A6 C 0.1351(4) -0.0304(5) 0.5606(4) 0.042(2) Uani 1 1 d . . .
H7A6 H 0.1760 -0.0003 0.5827 0.050 Uiso 1 1 calc R . .
C7B1 C 0.2243(3) -0.0674(4) 0.4113(4) 0.0249(16) Uani 1 1 d . . .
C7B2 C 0.2546(3) -0.0625(4) 0.3476(4) 0.0272(16) Uani 1 1 d . . .
H7B2 H 0.2385 -0.0218 0.3077 0.033 Uiso 1 1 calc R . .
C7B3 C 0.3070(3) -0.1163(4) 0.3432(4) 0.0292(17) Uani 1 1 d . . .
H7B3 H 0.3283 -0.1117 0.3014 0.035 Uiso 1 1 calc R . .
C7B4 C 0.3286(3) -0.1775(4) 0.4005(4) 0.0307(18) Uani 1 1 d . . .
H7B4 H 0.3639 -0.2159 0.3969 0.037 Uiso 1 1 calc R . .
C7B5 C 0.2992(3) -0.1830(5) 0.4627(4) 0.0311(18) Uani 1 1 d . . .
H7B5 H 0.3150 -0.2244 0.5020 0.037 Uiso 1 1 calc R . .
C7B6 C 0.2472(3) -0.1289(4) 0.4676(4) 0.0303(17) Uani 1 1 d . . .
H7B6 H 0.2267 -0.1336 0.5101 0.036 Uiso 1 1 calc R . .
Pd2 Pd -0.59910(3) 0.08832(3) 0.19765(3) 0.02329(15) Uani 1 1 d . . .
Cl2 Cl -0.55480(9) -0.04198(10) 0.24338(10) 0.0288(4) Uani 1 1 d . . .
P1C P -0.53994(9) 0.16092(11) 0.30604(10) 0.0241(4) Uani 1 1 d . . .
C1C1 C -0.5465(3) 0.1276(4) 0.4017(4) 0.0227(15) Uani 1 1 d . . .
C1C2 C -0.6041(4) 0.0840(4) 0.4085(4) 0.0331(18) Uani 1 1 d . . .
H1C2 H -0.6396 0.0722 0.3636 0.040 Uiso 1 1 calc R . .
C1C3 C -0.6099(4) 0.0577(5) 0.4809(4) 0.0333(18) Uani 1 1 d . . .
H1C3 H -0.6490 0.0267 0.4854 0.040 Uiso 1 1 calc R . .
C1C4 C -0.5594(4) 0.0761(4) 0.5458(4) 0.0328(18) Uani 1 1 d . . .
H1C4 H -0.5639 0.0585 0.5954 0.039 Uiso 1 1 calc R . .
C1C5 C -0.5032(4) 0.1192(5) 0.5401(4) 0.040(2) Uani 1 1 d . . .
H1C5 H -0.4685 0.1317 0.5856 0.048 Uiso 1 1 calc R . .
C1C6 C -0.4960(4) 0.1450(5) 0.4685(4) 0.0358(19) Uani 1 1 d . . .
H1C6 H -0.4562 0.1750 0.4649 0.043 Uiso 1 1 calc R . .
C1D1 C -0.4504(3) 0.1717(4) 0.3127(4) 0.0264(17) Uani 1 1 d . . .
C1D2 C -0.4107(4) 0.0986(5) 0.3127(4) 0.0307(18) Uani 1 1 d . . .
H1D2 H -0.4317 0.0442 0.3089 0.037 Uiso 1 1 calc R . .
C1D3 C -0.3409(4) 0.1047(5) 0.3183(4) 0.039(2) Uani 1 1 d . . .
H1D3 H -0.3145 0.0548 0.3176 0.046 Uiso 1 1 calc R . .
C1D4 C -0.3103(4) 0.1839(5) 0.3247(4) 0.0330(18) Uani 1 1 d . . .
H1D4 H -0.2626 0.1884 0.3301 0.040 Uiso 1 1 calc R . .
C1D5 C -0.3485(4) 0.2557(5) 0.3235(4) 0.0356(19) Uani 1 1 d . . .
H1D5 H -0.3273 0.3099 0.3262 0.043 Uiso 1 1 calc R . .
C1D6 C -0.4186(3) 0.2507(5) 0.3183(4) 0.0298(17) Uani 1 1 d . . .
H1D6 H -0.4444 0.3011 0.3186 0.036 Uiso 1 1 calc R . .
C2C C -0.5786(4) 0.2660(4) 0.2863(4) 0.0291(17) Uani 1 1 d . . .
H2C1 H -0.6203 0.2697 0.3056 0.035 Uiso 1 1 calc R . .
H2C2 H -0.5462 0.3104 0.3124 0.035 Uiso 1 1 calc R . .
C3C C -0.5962(4) 0.2782(4) 0.1982(4) 0.0318(17) Uani 1 1 d . . .
H3C1 H -0.6209 0.3325 0.1840 0.038 Uiso 1 1 calc R . .
H3C2 H -0.5539 0.2799 0.1798 0.038 Uiso 1 1 calc R . .
N4C N -0.6399(3) 0.2055(3) 0.1615(3) 0.0270(14) Uani 1 1 d . . .
H4C H -0.6787 0.2093 0.1803 0.032 Uiso 1 1 calc R . .
C5C C -0.6654(4) 0.2150(5) 0.0756(4) 0.0338(18) Uani 1 1 d . . .
H5C1 H -0.6263 0.2185 0.0515 0.041 Uiso 1 1 calc R . .
H5C2 H -0.6923 0.2680 0.0634 0.041 Uiso 1 1 calc R . .
C6C C -0.7095(3) 0.1390(4) 0.0435(4) 0.0308(18) Uani 1 1 d . . .
H6C1 H -0.7211 0.1403 -0.0139 0.037 Uiso 1 1 calc R . .
H6C2 H -0.7525 0.1413 0.0604 0.037 Uiso 1 1 calc R . .
P7C P -0.66385(9) 0.04134(12) 0.07843(10) 0.0256(4) Uani 1 1 d . . .
C7C1 C -0.7265(3) -0.0395(4) 0.0790(4) 0.0292(17) Uani 1 1 d . . .
C7C2 C -0.7552(3) -0.0468(4) 0.1426(4) 0.0277(17) Uani 1 1 d . . .
H7C2 H -0.7417 -0.0084 0.1850 0.033 Uiso 1 1 calc R . .
C7C3 C -0.8022(3) -0.1083(4) 0.1444(4) 0.0260(16) Uani 1 1 d . . .
H7C3 H -0.8216 -0.1116 0.1877 0.031 Uiso 1 1 calc R . .
C7C4 C -0.8220(3) -0.1659(5) 0.0843(4) 0.0330(18) Uani 1 1 d . . .
H7C4 H -0.8536 -0.2095 0.0873 0.040 Uiso 1 1 calc R . .
C7C5 C -0.7958(3) -0.1601(5) 0.0196(4) 0.0341(19) Uani 1 1 d . . .
H7C5 H -0.8104 -0.1984 -0.0226 0.041 Uiso 1 1 calc R . .
C7C6 C -0.7481(3) -0.0978(5) 0.0173(4) 0.0335(18) Uani 1 1 d . . .
H7C6 H -0.7296 -0.0942 -0.0267 0.040 Uiso 1 1 calc R . .
C7D1 C -0.6207(3) 0.0034(4) 0.0073(4) 0.0264(16) Uani 1 1 d . . .
C7D2 C -0.5751(3) -0.0631(5) 0.0285(4) 0.0323(18) Uani 1 1 d . . .
H7D2 H -0.5637 -0.0827 0.0806 0.039 Uiso 1 1 calc R . .
C7D3 C -0.5457(4) -0.1013(5) -0.0252(4) 0.0372(19) Uani 1 1 d . . .
H7D3 H -0.5150 -0.1474 -0.0099 0.045 Uiso 1 1 calc R . .
C7D4 C -0.5612(4) -0.0721(4) -0.1024(4) 0.0347(18) Uani 1 1 d . . .
H7D4 H -0.5418 -0.0992 -0.1396 0.042 Uiso 1 1 calc R . .
C7D5 C -0.6043(4) -0.0047(5) -0.1235(4) 0.0369(19) Uani 1 1 d . . .
H7D5 H -0.6137 0.0165 -0.1752 0.044 Uiso 1 1 calc R . .
C7D6 C -0.6349(4) 0.0339(5) -0.0689(4) 0.0322(18) Uani 1 1 d . . .
H7D6 H -0.6652 0.0805 -0.0839 0.039 Uiso 1 1 calc R . .
Cl1S Cl 0.26392(11) 0.40667(14) 0.19272(14) 0.0587(6) Uani 1 1 d . . .
Cl2S Cl -0.75615(9) 0.14794(12) 0.25213(10) 0.0335(4) Uani 1 1 d . . .
O1W O 0.2464(3) 0.3213(4) 0.3448(4) 0.0577(17) Uani 1 1 d D . .
H1W1 H 0.259(4) 0.269(2) 0.332(4) 0.04(2) Uiso 1 1 d D . .
H1W2 H 0.240(11) 0.351(6) 0.300(4) 0.40(15) Uiso 1 1 d D . .
O2W O 0.1682(3) 0.2335(4) 0.6026(3) 0.0524(16) Uani 1 1 d D . .
H2W1 H 0.197(2) 0.189(3) 0.618(3) 0.019(19) Uiso 1 1 d D . .
H2W2 H 0.174(12) 0.265(10) 0.646(5) 0.55(19) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4A Pd1 P1A 84.41(15) . . ?
N4A Pd1 P7A 84.43(15) . . ?
P1A Pd1 P7A 168.37(7) . . ?
N4A Pd1 Cl1 175.76(15) . . ?
P1A Pd1 Cl1 95.26(6) . . ?
P7A Pd1 Cl1 96.12(6) . . ?
C1A1 P1A C1B1 106.9(3) . . ?
C1A1 P1A C2A 106.6(3) . . ?
C1B1 P1A C2A 108.8(3) . . ?
C1A1 P1A Pd1 118.1(2) . . ?
C1B1 P1A Pd1 114.8(2) . . ?
C2A P1A Pd1 101.0(2) . . ?
C1A6 C1A1 C1A2 119.3(6) . . ?
C1A6 C1A1 P1A 121.9(5) . . ?
C1A2 C1A1 P1A 118.9(5) . . ?
C1A3 C1A2 C1A1 120.9(6) . . ?
C1A4 C1A3 C1A2 119.7(7) . . ?
C1A3 C1A4 C1A5 120.2(7) . . ?
C1A4 C1A5 C1A6 119.7(7) . . ?
C1A1 C1A6 C1A5 120.2(6) . . ?
C1B6 C1B1 C1B2 118.2(6) . . ?
C1B6 C1B1 P1A 123.9(5) . . ?
C1B2 C1B1 P1A 117.9(5) . . ?
C1B1 C1B2 C1B3 120.9(7) . . ?
C1B4 C1B3 C1B2 119.0(7) . . ?
C1B5 C1B4 C1B3 121.0(7) . . ?
C1B4 C1B5 C1B6 119.7(7) . . ?
C1B1 C1B6 C1B5 121.2(7) . . ?
C3A C2A P1A 109.4(4) . . ?
N4A C3A C2A 108.8(5) . . ?
C5A N4A C3A 111.6(5) . . ?
C5A N4A Pd1 115.1(4) . . ?
C3A N4A Pd1 115.2(4) . . ?
N4A C5A C6A 108.5(5) . . ?
C5A C6A P7A 109.3(4) . . ?
C7B1 P7A C6A 106.6(3) . . ?
C7B1 P7A C7A1 105.7(3) . . ?
C6A P7A C7A1 109.0(3) . . ?
C7B1 P7A Pd1 120.7(2) . . ?
C6A P7A Pd1 100.2(2) . . ?
C7A1 P7A Pd1 114.0(2) . . ?
C7A2 C7A1 C7A6 120.0(6) . . ?
C7A2 C7A1 P7A 118.3(5) . . ?
C7A6 C7A1 P7A 121.6(5) . . ?
C7A1 C7A2 C7A3 121.5(7) . . ?
C7A2 C7A3 C7A4 118.5(7) . . ?
C7A5 C7A4 C7A3 119.9(7) . . ?
C7A4 C7A5 C7A6 121.0(7) . . ?
C7A5 C7A6 C7A1 119.0(7) . . ?
C7B6 C7B1 C7B2 118.9(6) . . ?
C7B6 C7B1 P7A 124.0(5) . . ?
C7B2 C7B1 P7A 117.2(5) . . ?
C7B3 C7B2 C7B1 120.4(6) . . ?
C7B2 C7B3 C7B4 119.3(7) . . ?
C7B5 C7B4 C7B3 120.7(7) . . ?
C7B6 C7B5 C7B4 120.2(7) . . ?
C7B5 C7B6 C7B1 120.5(6) . . ?
N4C Pd2 Cl2 177.40(16) . . ?
N4C Pd2 P1C 84.37(16) . . ?
Cl2 Pd2 P1C 94.04(6) . . ?
N4C Pd2 P7C 84.73(16) . . ?
Cl2 Pd2 P7C 96.94(7) . . ?
P1C Pd2 P7C 168.86(7) . . ?
C1D1 P1C C1C1 106.0(3) . . ?
C1D1 P1C C2C 107.7(3) . . ?
C1C1 P1C C2C 108.2(3) . . ?
C1D1 P1C Pd2 114.0(2) . . ?
C1C1 P1C Pd2 119.8(2) . . ?
C2C P1C Pd2 100.4(2) . . ?
C1C2 C1C1 C1C6 118.7(6) . . ?
C1C2 C1C1 P1C 119.0(5) . . ?
C1C6 C1C1 P1C 122.3(5) . . ?
C1C1 C1C2 C1C3 119.9(7) . . ?
C1C4 C1C3 C1C2 120.1(7) . . ?
C1C5 C1C4 C1C3 120.6(7) . . ?
C1C4 C1C5 C1C6 120.2(7) . . ?
C1C5 C1C6 C1C1 120.5(6) . . ?
C1D6 C1D1 C1D2 118.5(6) . . ?
C1D6 C1D1 P1C 122.1(5) . . ?
C1D2 C1D1 P1C 119.5(5) . . ?
C1D3 C1D2 C1D1 121.0(7) . . ?
C1D4 C1D3 C1D2 119.4(7) . . ?
C1D5 C1D4 C1D3 120.3(7) . . ?
C1D4 C1D5 C1D6 121.0(7) . . ?
C1D1 C1D6 C1D5 119.9(7) . . ?
C3C C2C P1C 106.8(4) . . ?
N4C C3C C2C 108.2(5) . . ?
C5C N4C C3C 112.7(5) . . ?
C5C N4C Pd2 114.8(4) . . ?
C3C N4C Pd2 113.7(4) . . ?
N4C C5C C6C 109.0(6) . . ?
C5C C6C P7C 109.6(5) . . ?
C7C1 P7C C7D1 103.6(3) . . ?
C7C1 P7C C6C 107.4(3) . . ?
C7D1 P7C C6C 109.5(3) . . ?
C7C1 P7C Pd2 117.3(2) . . ?
C7D1 P7C Pd2 118.9(2) . . ?
C6C P7C Pd2 99.5(2) . . ?
C7C2 C7C1 C7C6 117.7(7) . . ?
C7C2 C7C1 P7C 119.9(5) . . ?
C7C6 C7C1 P7C 122.5(5) . . ?
C7C3 C7C2 C7C1 120.7(7) . . ?
C7C2 C7C3 C7C4 121.1(7) . . ?
C7C3 C7C4 C7C5 120.1(7) . . ?
C7C6 C7C5 C7C4 119.2(7) . . ?
C7C5 C7C6 C7C1 121.3(7) . . ?
C7D2 C7D1 C7D6 119.0(6) . . ?
C7D2 C7D1 P7C 117.8(5) . . ?
C7D6 C7D1 P7C 123.0(5) . . ?
C7D3 C7D2 C7D1 120.9(7) . . ?
C7D2 C7D3 C7D4 120.3(7) . . ?
C7D5 C7D4 C7D3 119.5(7) . . ?
C7D4 C7D5 C7D6 120.3(7) . . ?
C7D1 C7D6 C7D5 120.0(7) . . ?
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 N4A 2.065(5) . ?
Pd1 P1A 2.2973(18) . ?
Pd1 P7A 2.3060(18) . ?
Pd1 Cl1 2.3082(17) . ?
P1A C1A1 1.803(6) . ?
P1A C1B1 1.804(6) . ?
P1A C2A 1.812(6) . ?
C1A1 C1A6 1.362(9) . ?
C1A1 C1A2 1.394(9) . ?
C1A2 C1A3 1.380(9) . ?
C1A3 C1A4 1.373(9) . ?
C1A4 C1A5 1.379(9) . ?
C1A5 C1A6 1.405(9) . ?
C1B1 C1B6 1.383(9) . ?
C1B1 C1B2 1.395(9) . ?
C1B2 C1B3 1.397(9) . ?
C1B3 C1B4 1.386(10) . ?
C1B4 C1B5 1.361(10) . ?
C1B5 C1B6 1.395(9) . ?
C2A C3A 1.528(9) . ?
C3A N4A 1.502(8) . ?
N4A C5A 1.493(7) . ?
C5A C6A 1.523(9) . ?
C6A P7A 1.829(7) . ?
P7A C7B1 1.813(7) . ?
P7A C7A1 1.833(6) . ?
C7A1 C7A2 1.361(9) . ?
C7A1 C7A6 1.399(9) . ?
C7A2 C7A3 1.381(9) . ?
C7A3 C7A4 1.405(10) . ?
C7A4 C7A5 1.371(10) . ?
C7A5 C7A6 1.379(10) . ?
C7B1 C7B6 1.386(9) . ?
C7B1 C7B2 1.418(9) . ?
C7B2 C7B3 1.375(9) . ?
C7B3 C7B4 1.391(9) . ?
C7B4 C7B5 1.383(9) . ?
C7B5 C7B6 1.374(9) . ?
Pd2 N4C 2.056(5) . ?
Pd2 Cl2 2.3019(17) . ?
Pd2 P1C 2.3021(19) . ?
Pd2 P7C 2.3172(18) . ?
P1C C1D1 1.794(7) . ?
P1C C1C1 1.817(6) . ?
P1C C2C 1.824(7) . ?
C1C1 C1C2 1.383(9) . ?
C1C1 C1C6 1.387(9) . ?
C1C2 C1C3 1.385(9) . ?
C1C3 C1C4 1.369(9) . ?
C1C4 C1C5 1.349(9) . ?
C1C5 C1C6 1.379(9) . ?
C1D1 C1D6 1.391(9) . ?
C1D1 C1D2 1.403(9) . ?
C1D2 C1D3 1.396(9) . ?
C1D3 C1D4 1.382(10) . ?
C1D4 C1D5 1.366(10) . ?
C1D5 C1D6 1.401(9) . ?
C2C C3C 1.530(9) . ?
C3C N4C 1.493(8) . ?
N4C C5C 1.492(8) . ?
C5C C6C 1.516(9) . ?
C6C P7C 1.820(7) . ?
P7C C7C1 1.798(7) . ?
P7C C7D1 1.809(7) . ?
C7C1 C7C2 1.400(9) . ?
C7C1 C7C6 1.413(9) . ?
C7C2 C7C3 1.362(9) . ?
C7C3 C7C4 1.382(9) . ?
C7C4 C7C5 1.384(9) . ?
C7C5 C7C6 1.382(10) . ?
C7D1 C7D2 1.382(9) . ?
C7D1 C7D6 1.399(9) . ?
C7D2 C7D3 1.382(9) . ?
C7D3 C7D4 1.406(10) . ?
C7D4 C7D5 1.365(9) . ?
C7D5 C7D6 1.414(9) . ?
